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 1cde_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIVVLISGN GSNLQAIIDA CKTNKIKGTV RAVFSNKADA FGLERARQAG DATA SEQUENCE IATHTLIASA FDSREAYDRE LIHEIDMYAP DVVVLAGFMR ILSPAFVSHY DATA SEQUENCE AGRLLNIHPS LLPKYPGLHT HRQALENGDE EHGTSVHFVT DELDGGPVIL DATA SEQUENCE QAKVPVFAGD SEDDITARVQ TQEHAIYPLV ISWFADGRLK MHENAAWLDG DATA SEQUENCE QRLPPQGYA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.321 176.300 0.036 0.000 1.140 1 M CA 0.000 55.324 55.300 0.039 0.000 0.988 1 M CB 0.000 32.630 32.600 0.051 0.000 1.302 2 N N 4.928 123.653 118.700 0.043 0.000 2.419 2 N HA 0.626 5.573 4.740 0.344 0.000 0.264 2 N C -1.258 174.262 175.510 0.017 0.000 1.031 2 N CA -0.063 53.008 53.050 0.035 0.000 0.951 2 N CB 1.176 39.699 38.487 0.059 0.000 1.101 2 N HN 0.809 nan 8.380 nan 0.000 0.488 3 I N 1.454 122.015 120.570 -0.016 0.000 2.378 3 I HA 0.308 4.684 4.170 0.344 0.000 0.291 3 I C 0.119 176.191 176.117 -0.075 0.000 0.992 3 I CA -1.132 60.132 61.300 -0.059 0.000 1.154 3 I CB 1.756 39.704 38.000 -0.086 0.000 1.315 3 I HN 0.159 nan 8.210 nan 0.000 0.448 4 V N 6.484 126.339 119.914 -0.098 0.000 2.555 4 V HA 0.732 5.058 4.120 0.344 0.000 0.302 4 V C -1.002 175.028 176.094 -0.108 0.000 1.038 4 V CA -0.568 61.682 62.300 -0.082 0.000 0.887 4 V CB 2.022 33.831 31.823 -0.022 0.000 0.991 4 V HN 0.525 nan 8.190 nan 0.000 0.434 5 V N 6.887 126.759 119.914 -0.072 0.000 2.495 5 V HA 0.683 5.009 4.120 0.344 0.000 0.298 5 V C -0.856 175.221 176.094 -0.028 0.000 1.031 5 V CA -0.604 61.648 62.300 -0.079 0.000 0.871 5 V CB 1.542 33.309 31.823 -0.094 0.000 0.988 5 V HN 0.932 nan 8.190 nan 0.000 0.432 6 L N 8.170 129.335 121.223 -0.097 0.000 2.264 6 L HA 0.618 5.165 4.340 0.344 0.000 0.289 6 L C 0.086 176.985 176.870 0.049 0.000 1.044 6 L CA 0.169 54.914 54.840 -0.159 0.000 0.807 6 L CB 1.247 42.890 42.059 -0.692 0.000 1.192 6 L HN 0.765 nan 8.230 nan 0.000 0.425 7 I N -1.279 119.408 120.570 0.195 0.000 2.846 7 I HA 0.647 5.023 4.170 0.344 0.000 0.307 7 I C 0.178 176.504 176.117 0.349 0.000 1.053 7 I CA -0.360 61.096 61.300 0.260 0.000 1.050 7 I CB 2.368 40.454 38.000 0.142 0.000 1.239 7 I HN 0.349 nan 8.210 nan 0.000 0.439 8 S N 1.664 117.501 115.700 0.228 0.000 2.666 8 S HA 0.547 5.223 4.470 0.344 0.000 0.239 8 S C 0.415 175.073 174.600 0.096 0.000 1.031 8 S CA 0.130 58.408 58.200 0.129 0.000 1.015 8 S CB 0.809 64.013 63.200 0.006 0.000 0.981 8 S HN 1.040 nan 8.310 nan 0.000 0.547 9 G N 1.829 110.696 108.800 0.111 0.000 3.453 9 G HA2 0.142 4.308 3.960 0.344 0.000 0.165 9 G HA3 0.142 4.308 3.960 0.344 0.000 0.165 9 G C 0.293 175.279 174.900 0.142 0.000 1.220 9 G CA -0.090 45.074 45.100 0.108 0.000 1.305 9 G HN 0.178 nan 8.290 nan 0.000 0.695 10 N N 0.814 119.602 118.700 0.146 0.000 2.244 10 N HA 0.039 4.985 4.740 0.344 0.000 0.183 10 N C 1.568 177.227 175.510 0.247 0.000 1.016 10 N CA 1.849 55.023 53.050 0.207 0.000 0.866 10 N CB -0.063 38.507 38.487 0.138 0.000 0.980 10 N HN 1.313 nan 8.380 nan 0.000 0.430 11 G N 0.425 109.319 108.800 0.157 0.000 2.149 11 G HA2 -0.283 3.884 3.960 0.344 0.000 0.235 11 G HA3 -0.283 3.884 3.960 0.344 0.000 0.235 11 G C 0.886 175.833 174.900 0.080 0.000 1.018 11 G CA 0.893 46.057 45.100 0.106 0.000 0.728 11 G HN 0.571 nan 8.290 nan 0.000 0.508 12 S N -0.508 115.248 115.700 0.094 0.000 2.387 12 S HA -0.064 4.613 4.470 0.344 0.000 0.226 12 S C 1.840 176.342 174.600 -0.164 0.000 1.026 12 S CA 1.670 59.871 58.200 0.002 0.000 0.972 12 S CB -0.253 63.030 63.200 0.138 0.000 0.814 12 S HN 0.482 nan 8.310 nan 0.000 0.477 13 N N 1.590 120.308 118.700 0.030 0.000 2.188 13 N HA 0.086 5.033 4.740 0.344 0.000 0.184 13 N C 1.826 177.329 175.510 -0.012 0.000 1.018 13 N CA 1.104 54.190 53.050 0.060 0.000 0.858 13 N CB -0.400 38.228 38.487 0.235 0.000 0.989 13 N HN 0.302 nan 8.380 nan 0.000 0.426 14 L N 0.839 122.056 121.223 -0.009 0.000 1.990 14 L HA -0.292 4.255 4.340 0.344 0.000 0.213 14 L C 2.266 179.086 176.870 -0.082 0.000 1.072 14 L CA 1.852 56.663 54.840 -0.048 0.000 0.755 14 L CB -0.515 41.526 42.059 -0.030 0.000 0.889 14 L HN 0.270 nan 8.230 nan 0.000 0.432 15 Q N 0.061 119.809 119.800 -0.086 0.000 2.112 15 Q HA -0.209 4.337 4.340 0.344 0.000 0.206 15 Q C 2.047 177.975 176.000 -0.119 0.000 0.987 15 Q CA 2.519 58.264 55.803 -0.096 0.000 0.858 15 Q CB -0.379 28.307 28.738 -0.087 0.000 0.905 15 Q HN 0.596 nan 8.270 nan 0.000 0.420 16 A N 0.015 122.732 122.820 -0.171 0.000 1.902 16 A HA -0.137 4.389 4.320 0.344 0.000 0.217 16 A C 2.143 179.667 177.584 -0.101 0.000 1.181 16 A CA 1.494 53.447 52.037 -0.141 0.000 0.623 16 A CB -0.729 18.183 19.000 -0.147 0.000 0.818 16 A HN 0.490 nan 8.150 nan 0.000 0.443 17 I N -0.409 120.093 120.570 -0.113 0.000 2.179 17 I HA -0.276 4.100 4.170 0.344 0.000 0.242 17 I C 2.343 178.399 176.117 -0.102 0.000 1.088 17 I CA 1.407 62.629 61.300 -0.130 0.000 1.357 17 I CB -0.379 37.514 38.000 -0.177 0.000 1.051 17 I HN 0.308 nan 8.210 nan 0.000 0.409 18 I N 0.797 121.311 120.570 -0.093 0.000 2.127 18 I HA -0.339 4.037 4.170 0.344 0.000 0.241 18 I C 2.097 178.177 176.117 -0.063 0.000 1.075 18 I CA 1.574 62.828 61.300 -0.077 0.000 1.334 18 I CB -0.517 37.437 38.000 -0.076 0.000 1.040 18 I HN 0.246 nan 8.210 nan 0.000 0.405 19 D N 0.898 121.261 120.400 -0.061 0.000 2.182 19 D HA -0.153 4.693 4.640 0.344 0.000 0.201 19 D C 2.165 178.440 176.300 -0.041 0.000 0.986 19 D CA 1.499 55.471 54.000 -0.046 0.000 0.847 19 D CB -0.177 40.596 40.800 -0.045 0.000 0.942 19 D HN 0.396 nan 8.370 nan 0.000 0.467 20 A N -0.009 122.781 122.820 -0.050 0.000 1.929 20 A HA -0.118 4.408 4.320 0.344 0.000 0.216 20 A C 2.476 180.037 177.584 -0.038 0.000 1.176 20 A CA 0.825 52.836 52.037 -0.043 0.000 0.628 20 A CB -0.782 18.184 19.000 -0.056 0.000 0.816 20 A HN 0.319 nan 8.150 nan 0.000 0.444 21 C N -0.621 118.651 119.300 -0.047 0.000 2.432 21 C HA -0.070 4.596 4.460 0.344 0.000 0.277 21 C C 2.694 177.667 174.990 -0.029 0.000 1.249 21 C CA 1.422 60.416 59.018 -0.039 0.000 1.725 21 C CB -0.887 26.823 27.740 -0.049 0.000 2.028 21 C HN 0.714 nan 8.230 nan 0.000 0.477 22 K N 0.432 120.813 120.400 -0.031 0.000 2.103 22 K HA -0.173 4.353 4.320 0.344 0.000 0.207 22 K C 1.524 178.114 176.600 -0.017 0.000 1.048 22 K CA 1.963 58.235 56.287 -0.024 0.000 0.930 22 K CB -0.168 32.315 32.500 -0.027 0.000 0.716 22 K HN 0.688 nan 8.250 nan 0.000 0.444 23 T N -2.260 112.283 114.554 -0.017 0.000 3.163 23 T HA 0.102 4.658 4.350 0.344 0.000 0.252 23 T C 0.280 174.976 174.700 -0.007 0.000 1.056 23 T CA 0.174 62.267 62.100 -0.010 0.000 0.947 23 T CB -0.153 68.709 68.868 -0.009 0.000 1.016 23 T HN 0.356 nan 8.240 nan 0.000 0.554 24 N N 1.172 119.866 118.700 -0.009 0.000 2.714 24 N HA -0.180 4.767 4.740 0.344 0.000 0.250 24 N C 0.881 176.390 175.510 -0.001 0.000 1.117 24 N CA 1.010 54.057 53.050 -0.004 0.000 0.719 24 N CB -0.880 37.607 38.487 -0.000 0.000 1.081 24 N HN 0.480 nan 8.380 nan 0.000 0.557 25 K N -0.381 120.015 120.400 -0.006 0.000 2.217 25 K HA 0.069 4.596 4.320 0.344 0.000 0.202 25 K C 0.688 177.284 176.600 -0.006 0.000 1.051 25 K CA 0.770 57.056 56.287 -0.003 0.000 0.952 25 K CB 0.425 32.919 32.500 -0.010 0.000 0.736 25 K HN 0.451 nan 8.250 nan 0.000 0.453 26 I N 3.095 123.655 120.570 -0.017 0.000 2.312 26 I HA 0.060 4.436 4.170 0.344 0.000 0.290 26 I C -0.015 176.101 176.117 -0.002 0.000 1.008 26 I CA -0.688 60.603 61.300 -0.015 0.000 1.226 26 I CB 1.124 39.099 38.000 -0.042 0.000 1.371 26 I HN -0.277 nan 8.210 nan 0.000 0.468 27 K N 6.130 126.538 120.400 0.013 0.000 2.243 27 K HA 0.418 4.945 4.320 0.344 0.000 0.232 27 K C 0.160 176.768 176.600 0.014 0.000 1.237 27 K CA -0.193 56.102 56.287 0.013 0.000 1.161 27 K CB -0.289 32.222 32.500 0.019 0.000 1.505 27 K HN 0.901 nan 8.250 nan 0.000 0.271 28 G N -0.961 107.842 108.800 0.005 0.000 2.349 28 G HA2 0.360 4.527 3.960 0.344 0.000 0.294 28 G HA3 0.360 4.527 3.960 0.344 0.000 0.294 28 G C -1.506 173.388 174.900 -0.009 0.000 1.380 28 G CA -0.515 44.588 45.100 0.005 0.000 0.811 28 G HN 0.147 nan 8.290 nan 0.000 0.519 29 T N -1.548 112.998 114.554 -0.012 0.000 2.923 29 T HA 0.525 5.082 4.350 0.344 0.000 0.311 29 T C -1.098 173.579 174.700 -0.038 0.000 1.183 29 T CA -0.322 61.763 62.100 -0.025 0.000 1.020 29 T CB 1.712 70.571 68.868 -0.014 0.000 1.165 29 T HN 0.968 nan 8.240 nan 0.000 0.482 30 V N 6.696 126.575 119.914 -0.057 0.000 2.389 30 V HA 0.332 4.658 4.120 0.344 0.000 0.264 30 V C 1.444 177.489 176.094 -0.082 0.000 1.049 30 V CA -0.516 61.737 62.300 -0.078 0.000 0.932 30 V CB 0.782 32.548 31.823 -0.095 0.000 1.011 30 V HN 0.773 nan 8.190 nan 0.000 0.475 31 R N 3.316 123.766 120.500 -0.083 0.000 2.093 31 R HA 0.327 4.874 4.340 0.344 0.000 0.224 31 R C 0.618 176.734 176.300 -0.307 0.000 1.101 31 R CA 0.986 57.023 56.100 -0.105 0.000 0.979 31 R CB -0.081 30.219 30.300 -0.000 0.000 0.877 31 R HN 0.731 nan 8.270 nan 0.000 0.441 32 A N -0.027 122.576 122.820 -0.363 0.000 2.574 32 A HA 0.582 5.108 4.320 0.344 0.000 0.297 32 A C -1.281 176.177 177.584 -0.209 0.000 1.062 32 A CA -0.593 51.169 52.037 -0.459 0.000 0.686 32 A CB 2.000 20.457 19.000 -0.906 0.000 1.285 32 A HN -0.090 nan 8.150 nan 0.000 0.403 33 V N 1.955 121.723 119.914 -0.242 0.000 2.409 33 V HA 0.520 4.847 4.120 0.344 0.000 0.291 33 V C -1.163 174.799 176.094 -0.220 0.000 1.020 33 V CA -0.224 61.997 62.300 -0.132 0.000 0.848 33 V CB 0.844 32.587 31.823 -0.133 0.000 0.990 33 V HN 0.680 nan 8.190 nan 0.000 0.430 34 F N 2.701 122.629 119.950 -0.037 0.000 2.420 34 F HA 0.641 5.367 4.527 0.331 0.000 0.342 34 F C 0.633 176.475 175.800 0.070 0.000 1.113 34 F CA -0.013 58.001 58.000 0.023 0.000 1.059 34 F CB 2.023 41.000 39.000 -0.039 0.000 1.128 34 F HN 0.446 nan 8.300 nan 0.000 0.475 35 S N 1.597 117.443 115.700 0.243 0.000 2.536 35 S HA 0.308 4.984 4.470 0.344 0.000 0.298 35 S C 0.273 175.077 174.600 0.341 0.000 1.083 35 S CA -0.835 57.531 58.200 0.276 0.000 0.995 35 S CB 0.743 64.038 63.200 0.159 0.000 1.058 35 S HN 0.784 nan 8.310 nan 0.000 0.488 36 N N 1.858 120.778 118.700 0.365 0.000 2.268 36 N HA 0.203 5.149 4.740 0.344 0.000 0.204 36 N C -0.511 175.086 175.510 0.146 0.000 1.124 36 N CA -0.392 52.825 53.050 0.277 0.000 0.838 36 N CB 0.205 38.807 38.487 0.192 0.000 0.994 36 N HN 0.092 nan 8.380 nan 0.000 0.489 37 K N 0.348 120.827 120.400 0.132 0.000 2.507 37 K HA 0.452 4.978 4.320 0.344 0.000 0.252 37 K C -0.044 176.609 176.600 0.089 0.000 0.943 37 K CA -0.511 55.829 56.287 0.087 0.000 0.808 37 K CB 1.641 34.183 32.500 0.070 0.000 1.142 37 K HN 0.088 nan 8.250 nan 0.000 0.426 38 A N 2.477 125.343 122.820 0.078 0.000 2.066 38 A HA -0.085 4.442 4.320 0.344 0.000 0.218 38 A C 0.719 178.336 177.584 0.055 0.000 1.157 38 A CA 1.491 53.568 52.037 0.066 0.000 0.670 38 A CB -0.312 18.725 19.000 0.062 0.000 0.804 38 A HN 0.793 nan 8.150 nan 0.000 0.453 39 D N -0.043 120.392 120.400 0.059 0.000 2.325 39 D HA 0.360 5.206 4.640 0.344 0.000 0.225 39 D C 0.504 176.855 176.300 0.086 0.000 1.096 39 D CA 0.337 54.377 54.000 0.066 0.000 0.844 39 D CB -0.561 40.275 40.800 0.060 0.000 0.925 39 D HN 0.295 nan 8.370 nan 0.000 0.513 40 A N 0.241 123.108 122.820 0.079 0.000 2.491 40 A HA 0.207 4.734 4.320 0.344 0.000 0.261 40 A C 0.587 178.236 177.584 0.108 0.000 1.101 40 A CA -0.529 51.567 52.037 0.098 0.000 0.772 40 A CB -0.377 18.674 19.000 0.087 0.000 1.043 40 A HN 0.249 nan 8.150 nan 0.000 0.501 41 F N 3.253 123.216 119.950 0.020 0.000 2.269 41 F HA -0.014 4.718 4.527 0.341 0.000 0.301 41 F C 2.000 177.804 175.800 0.006 0.000 1.082 41 F CA 1.846 59.853 58.000 0.011 0.000 1.360 41 F CB -0.264 38.743 39.000 0.012 0.000 1.041 41 F HN 0.581 nan 8.300 nan 0.000 0.512 42 G N 0.487 109.273 108.800 -0.024 0.000 2.462 42 G HA2 -0.261 3.905 3.960 0.344 0.000 0.220 42 G HA3 -0.261 3.905 3.960 0.344 0.000 0.220 42 G C 1.556 176.339 174.900 -0.194 0.000 1.121 42 G CA 0.959 45.999 45.100 -0.101 0.000 0.758 42 G HN 0.327 nan 8.290 nan 0.000 0.559 43 L N 0.452 121.573 121.223 -0.170 0.000 2.093 43 L HA 0.043 4.589 4.340 0.344 0.000 0.208 43 L C 2.661 179.380 176.870 -0.251 0.000 1.085 43 L CA 1.222 55.959 54.840 -0.171 0.000 0.755 43 L CB -0.630 41.363 42.059 -0.111 0.000 0.904 43 L HN 0.158 nan 8.230 nan 0.000 0.435 44 E N -0.325 119.639 120.200 -0.393 0.000 2.106 44 E HA -0.154 4.403 4.350 0.344 0.000 0.192 44 E C 2.340 178.673 176.600 -0.445 0.000 0.984 44 E CA 0.650 56.785 56.400 -0.440 0.000 0.806 44 E CB 0.124 29.458 29.700 -0.610 0.000 0.750 44 E HN 0.440 nan 8.360 nan 0.000 0.458 45 R N 0.218 120.393 120.500 -0.542 0.000 2.081 45 R HA -0.090 4.456 4.340 0.344 0.000 0.235 45 R C 2.412 178.594 176.300 -0.197 0.000 1.131 45 R CA 1.295 57.209 56.100 -0.309 0.000 0.960 45 R CB -0.363 29.801 30.300 -0.226 0.000 0.856 45 R HN 0.068 nan 8.270 nan 0.000 0.436 46 A N 1.401 124.107 122.820 -0.190 0.000 1.883 46 A HA -0.226 4.301 4.320 0.344 0.000 0.217 46 A C 2.176 179.672 177.584 -0.146 0.000 1.186 46 A CA 1.604 53.548 52.037 -0.155 0.000 0.624 46 A CB -0.543 18.360 19.000 -0.163 0.000 0.822 46 A HN 0.273 nan 8.150 nan 0.000 0.444 47 R N -0.994 119.409 120.500 -0.160 0.000 2.080 47 R HA -0.186 4.361 4.340 0.344 0.000 0.236 47 R C 2.264 178.498 176.300 -0.110 0.000 1.137 47 R CA 1.788 57.807 56.100 -0.135 0.000 0.943 47 R CB -0.310 29.906 30.300 -0.140 0.000 0.846 47 R HN 0.460 nan 8.270 nan 0.000 0.431 48 Q N -0.143 119.589 119.800 -0.114 0.000 2.181 48 Q HA -0.106 4.441 4.340 0.344 0.000 0.205 48 Q C 1.691 177.649 176.000 -0.069 0.000 0.980 48 Q CA 1.644 57.398 55.803 -0.081 0.000 0.862 48 Q CB -0.178 28.515 28.738 -0.074 0.000 0.905 48 Q HN 0.481 nan 8.270 nan 0.000 0.429 49 A N -0.528 122.244 122.820 -0.080 0.000 2.251 49 A HA 0.380 4.906 4.320 0.344 0.000 0.209 49 A C 1.346 178.891 177.584 -0.064 0.000 1.187 49 A CA 0.762 52.759 52.037 -0.067 0.000 0.823 49 A CB -0.223 18.734 19.000 -0.073 0.000 0.846 49 A HN 0.380 nan 8.150 nan 0.000 0.486 50 G N -0.693 108.065 108.800 -0.071 0.000 2.160 50 G HA2 -0.238 3.929 3.960 0.344 0.000 0.251 50 G HA3 -0.238 3.929 3.960 0.344 0.000 0.251 50 G C 0.032 174.887 174.900 -0.075 0.000 1.008 50 G CA 0.459 45.520 45.100 -0.065 0.000 0.724 50 G HN 0.471 nan 8.290 nan 0.000 0.514 51 I N 0.999 121.510 120.570 -0.099 0.000 2.499 51 I HA 0.593 4.969 4.170 0.344 0.000 0.296 51 I C 1.113 177.134 176.117 -0.159 0.000 0.992 51 I CA -0.375 60.852 61.300 -0.121 0.000 1.297 51 I CB 1.587 39.508 38.000 -0.131 0.000 1.410 51 I HN 0.287 nan 8.210 nan 0.000 0.507 52 A N 4.023 126.732 122.820 -0.184 0.000 2.488 52 A HA 0.336 4.862 4.320 0.344 0.000 0.249 52 A C 0.138 177.494 177.584 -0.380 0.000 1.083 52 A CA 0.196 52.080 52.037 -0.254 0.000 0.768 52 A CB -0.176 18.699 19.000 -0.208 0.000 1.017 52 A HN 0.690 nan 8.150 nan 0.000 0.496 53 T N 3.524 117.817 114.554 -0.435 0.000 2.829 53 T HA 0.548 5.104 4.350 0.344 0.000 0.282 53 T C -0.703 173.613 174.700 -0.642 0.000 0.990 53 T CA -0.118 61.717 62.100 -0.442 0.000 1.028 53 T CB 0.180 68.881 68.868 -0.278 0.000 0.951 53 T HN 0.638 nan 8.240 nan 0.000 0.460 54 H N 1.993 120.788 119.070 -0.458 0.000 3.018 54 H HA 0.283 5.043 4.556 0.340 0.000 0.334 54 H C -0.684 174.549 175.328 -0.160 0.000 0.983 54 H CA -0.548 55.270 56.048 -0.383 0.000 1.363 54 H CB 1.687 31.015 29.762 -0.725 0.000 1.668 54 H HN 0.465 nan 8.280 nan 0.000 0.513 55 T N 4.391 119.009 114.554 0.107 0.000 2.767 55 T HA 0.343 4.899 4.350 0.344 0.000 0.284 55 T C 0.467 175.307 174.700 0.234 0.000 0.973 55 T CA -0.562 61.634 62.100 0.160 0.000 0.996 55 T CB 0.969 69.906 68.868 0.115 0.000 0.927 55 T HN 0.323 nan 8.240 nan 0.000 0.456 56 L N 5.098 126.500 121.223 0.297 0.000 2.454 56 L HA 0.396 4.942 4.340 0.344 0.000 0.258 56 L C -0.879 176.268 176.870 0.461 0.000 1.025 56 L CA -0.897 54.143 54.840 0.333 0.000 0.901 56 L CB 0.537 42.737 42.059 0.235 0.000 1.210 56 L HN 0.514 nan 8.230 nan 0.000 0.457 57 I N 3.015 123.819 120.570 0.389 0.000 2.587 57 I HA 0.018 4.394 4.170 0.344 0.000 0.284 57 I C 1.470 177.851 176.117 0.439 0.000 1.134 57 I CA 0.402 61.899 61.300 0.330 0.000 1.410 57 I CB 0.901 39.031 38.000 0.216 0.000 1.392 57 I HN 0.576 nan 8.210 nan 0.000 0.545 58 A N 4.905 127.869 122.820 0.241 0.000 2.206 58 A HA -0.067 4.459 4.320 0.344 0.000 0.211 58 A C 2.151 179.855 177.584 0.200 0.000 1.158 58 A CA 1.018 53.163 52.037 0.180 0.000 0.761 58 A CB -0.350 18.415 19.000 -0.392 0.000 0.801 58 A HN 0.817 nan 8.150 nan 0.000 0.473 59 S N 0.830 116.612 115.700 0.136 0.000 2.372 59 S HA -0.205 4.471 4.470 0.344 0.000 0.227 59 S C 2.048 176.701 174.600 0.087 0.000 1.044 59 S CA 1.481 59.733 58.200 0.086 0.000 1.050 59 S CB -0.907 62.330 63.200 0.061 0.000 0.901 59 S HN 1.023 nan 8.310 nan 0.000 0.447 60 A N 0.231 123.114 122.820 0.105 0.000 2.131 60 A HA 0.122 4.648 4.320 0.344 0.000 0.220 60 A C 1.692 179.112 177.584 -0.274 0.000 1.158 60 A CA 1.180 53.180 52.037 -0.061 0.000 0.665 60 A CB -0.883 18.073 19.000 -0.074 0.000 0.795 60 A HN 0.601 nan 8.150 nan 0.000 0.460 61 F N -0.428 119.589 119.950 0.112 0.000 2.727 61 F HA 0.078 4.815 4.527 0.350 0.000 0.302 61 F C 1.488 177.336 175.800 0.081 0.000 1.097 61 F CA 0.514 58.587 58.000 0.121 0.000 1.330 61 F CB 0.374 39.511 39.000 0.229 0.000 1.084 61 F HN 0.554 nan 8.300 nan 0.000 0.578 62 D N -0.045 120.440 120.400 0.142 0.000 2.853 62 D HA -0.275 4.571 4.640 0.344 0.000 0.198 62 D C 0.143 176.508 176.300 0.107 0.000 1.076 62 D CA 1.518 55.574 54.000 0.094 0.000 1.019 62 D CB -1.073 39.759 40.800 0.053 0.000 1.115 62 D HN 0.316 nan 8.370 nan 0.000 0.409 63 S N -1.531 114.265 115.700 0.160 0.000 2.535 63 S HA 0.515 5.191 4.470 0.344 0.000 0.272 63 S C 0.275 174.956 174.600 0.135 0.000 1.149 63 S CA 0.234 58.508 58.200 0.123 0.000 0.888 63 S CB 1.958 65.224 63.200 0.110 0.000 1.110 63 S HN 0.330 nan 8.310 nan 0.000 0.463 64 R N 2.125 122.675 120.500 0.084 0.000 2.081 64 R HA -0.028 4.518 4.340 0.344 0.000 0.235 64 R C 1.280 177.647 176.300 0.112 0.000 1.131 64 R CA 2.589 58.734 56.100 0.074 0.000 0.960 64 R CB -0.369 29.951 30.300 0.034 0.000 0.856 64 R HN 0.683 nan 8.270 nan 0.000 0.436 65 E N 0.248 120.505 120.200 0.095 0.000 2.153 65 E HA -0.098 4.458 4.350 0.344 0.000 0.194 65 E C 1.815 178.473 176.600 0.097 0.000 0.988 65 E CA 1.505 57.958 56.400 0.089 0.000 0.811 65 E CB -0.354 29.387 29.700 0.069 0.000 0.746 65 E HN 0.510 nan 8.360 nan 0.000 0.466 66 A N 0.027 122.925 122.820 0.130 0.000 1.897 66 A HA -0.175 4.351 4.320 0.344 0.000 0.215 66 A C 2.156 179.802 177.584 0.104 0.000 1.181 66 A CA 1.369 53.507 52.037 0.169 0.000 0.620 66 A CB -0.876 18.288 19.000 0.272 0.000 0.821 66 A HN 0.395 nan 8.150 nan 0.000 0.443 67 Y N 1.152 121.394 120.300 -0.096 0.000 2.145 67 Y HA -0.234 4.518 4.550 0.337 0.000 0.286 67 Y C 1.769 177.477 175.900 -0.321 0.000 1.145 67 Y CA 2.155 59.950 58.100 -0.509 0.000 1.148 67 Y CB -0.180 38.108 38.460 -0.288 0.000 0.981 67 Y HN 0.336 nan 8.280 nan 0.000 0.507 68 D N -0.341 120.085 120.400 0.044 0.000 2.178 68 D HA -0.135 4.711 4.640 0.344 0.000 0.201 68 D C 2.137 178.453 176.300 0.026 0.000 0.980 68 D CA 0.781 54.822 54.000 0.069 0.000 0.842 68 D CB -0.154 40.758 40.800 0.188 0.000 0.948 68 D HN 0.159 nan 8.370 nan 0.000 0.472 69 R N 0.652 121.139 120.500 -0.022 0.000 2.090 69 R HA -0.023 4.523 4.340 0.344 0.000 0.228 69 R C 1.848 178.107 176.300 -0.067 0.000 1.110 69 R CA 0.638 56.714 56.100 -0.041 0.000 0.973 69 R CB -0.240 30.047 30.300 -0.021 0.000 0.869 69 R HN 0.146 nan 8.270 nan 0.000 0.440 70 E N 0.634 120.743 120.200 -0.150 0.000 2.077 70 E HA -0.155 4.401 4.350 0.344 0.000 0.193 70 E C 1.915 178.426 176.600 -0.148 0.000 0.989 70 E CA 0.671 56.996 56.400 -0.126 0.000 0.800 70 E CB -0.255 29.326 29.700 -0.199 0.000 0.746 70 E HN 0.101 nan 8.360 nan 0.000 0.452 71 L N 0.859 121.898 121.223 -0.308 0.000 2.017 71 L HA -0.124 4.422 4.340 0.344 0.000 0.208 71 L C 2.280 179.090 176.870 -0.099 0.000 1.073 71 L CA 1.369 56.054 54.840 -0.258 0.000 0.745 71 L CB -0.513 41.378 42.059 -0.280 0.000 0.894 71 L HN 0.094 nan 8.230 nan 0.000 0.432 72 I N -1.153 119.423 120.570 0.010 0.000 2.151 72 I HA -0.399 3.977 4.170 0.344 0.000 0.243 72 I C 2.524 178.602 176.117 -0.064 0.000 1.080 72 I CA 1.726 62.995 61.300 -0.051 0.000 1.339 72 I CB -0.512 37.327 38.000 -0.268 0.000 1.039 72 I HN 0.450 nan 8.210 nan 0.000 0.409 73 H N 1.222 120.220 119.070 -0.120 0.000 2.319 73 H HA -0.191 4.572 4.556 0.344 0.000 0.297 73 H C 2.144 177.432 175.328 -0.066 0.000 1.097 73 H CA 1.916 57.914 56.048 -0.084 0.000 1.285 73 H CB 0.100 29.825 29.762 -0.062 0.000 1.368 73 H HN 0.232 nan 8.280 nan 0.000 0.495 74 E N -0.058 120.080 120.200 -0.104 0.000 2.152 74 E HA -0.095 4.462 4.350 0.344 0.000 0.192 74 E C 2.567 179.117 176.600 -0.083 0.000 0.983 74 E CA 0.875 57.218 56.400 -0.094 0.000 0.818 74 E CB 0.035 29.753 29.700 0.029 0.000 0.758 74 E HN 0.597 nan 8.360 nan 0.000 0.467 75 I N 1.444 121.867 120.570 -0.245 0.000 2.202 75 I HA -0.227 4.149 4.170 0.344 0.000 0.242 75 I C 1.580 177.726 176.117 0.048 0.000 1.091 75 I CA 1.049 62.230 61.300 -0.199 0.000 1.368 75 I CB -0.135 37.671 38.000 -0.325 0.000 1.058 75 I HN -0.100 nan 8.210 nan 0.000 0.410 76 D N 0.484 120.879 120.400 -0.007 0.000 2.350 76 D HA -0.121 4.725 4.640 0.344 0.000 0.216 76 D C 2.161 178.401 176.300 -0.099 0.000 0.968 76 D CA 0.751 54.750 54.000 -0.003 0.000 0.894 76 D CB -0.045 40.754 40.800 -0.002 0.000 0.909 76 D HN 0.222 nan 8.370 nan 0.000 0.520 77 M N -0.713 118.759 119.600 -0.214 0.000 2.267 77 M HA -0.156 4.530 4.480 0.344 0.000 0.263 77 M C 1.116 177.155 176.300 -0.435 0.000 1.063 77 M CA 1.117 56.199 55.300 -0.364 0.000 1.090 77 M CB -0.837 31.431 32.600 -0.553 0.000 1.392 77 M HN 0.165 nan 8.290 nan 0.000 0.422 78 Y N 0.435 120.748 120.300 0.022 0.000 2.466 78 Y HA 0.461 5.221 4.550 0.350 0.000 0.272 78 Y C 1.247 177.159 175.900 0.020 0.000 1.169 78 Y CA -0.025 58.100 58.100 0.041 0.000 1.285 78 Y CB -0.548 37.961 38.460 0.081 0.000 1.078 78 Y HN 0.331 nan 8.280 nan 0.000 0.523 79 A N 1.403 124.278 122.820 0.092 0.000 2.203 79 A HA -0.193 4.333 4.320 0.344 0.000 0.279 79 A C -2.402 175.230 177.584 0.080 0.000 1.396 79 A CA -0.056 52.019 52.037 0.064 0.000 0.747 79 A CB -1.576 17.444 19.000 0.034 0.000 1.151 79 A HN 0.264 nan 8.150 nan 0.000 0.345 80 P HA 0.217 nan 4.420 nan 0.000 0.276 80 P C 0.099 177.429 177.300 0.050 0.000 1.230 80 P CA -0.116 63.011 63.100 0.044 0.000 0.776 80 P CB 0.912 32.599 31.700 -0.022 0.000 0.888 81 D N 1.066 121.503 120.400 0.062 0.000 2.249 81 D HA 0.022 4.869 4.640 0.344 0.000 0.205 81 D C 0.366 176.768 176.300 0.170 0.000 0.962 81 D CA 1.049 55.121 54.000 0.120 0.000 0.860 81 D CB 0.694 41.579 40.800 0.142 0.000 0.955 81 D HN 0.136 nan 8.370 nan 0.000 0.505 82 V N 0.956 120.895 119.914 0.042 0.000 2.733 82 V HA 0.343 4.669 4.120 0.344 0.000 0.306 82 V C -1.370 174.604 176.094 -0.199 0.000 1.084 82 V CA -0.834 61.389 62.300 -0.128 0.000 0.905 82 V CB 2.364 34.024 31.823 -0.271 0.000 1.010 82 V HN -0.138 nan 8.190 nan 0.000 0.424 83 V N 7.586 127.328 119.914 -0.287 0.000 2.459 83 V HA 0.863 5.189 4.120 0.344 0.000 0.295 83 V C -0.837 175.105 176.094 -0.253 0.000 1.029 83 V CA 0.043 62.150 62.300 -0.321 0.000 0.874 83 V CB 1.792 33.274 31.823 -0.569 0.000 0.985 83 V HN 1.489 nan 8.190 nan 0.000 0.438 84 V N 7.568 127.352 119.914 -0.216 0.000 2.409 84 V HA 0.605 4.931 4.120 0.344 0.000 0.291 84 V C -0.778 175.266 176.094 -0.084 0.000 1.020 84 V CA -0.715 61.486 62.300 -0.164 0.000 0.848 84 V CB 1.438 33.084 31.823 -0.294 0.000 0.990 84 V HN 0.860 nan 8.190 nan 0.000 0.430 85 L N 6.532 127.753 121.223 -0.004 0.000 2.369 85 L HA 0.672 5.218 4.340 0.344 0.000 0.279 85 L C 0.732 177.715 176.870 0.189 0.000 1.108 85 L CA 0.723 55.600 54.840 0.062 0.000 0.852 85 L CB 0.760 42.864 42.059 0.075 0.000 1.169 85 L HN 0.970 nan 8.230 nan 0.000 0.452 86 A N 2.966 125.896 122.820 0.184 0.000 2.943 86 A HA 0.611 5.137 4.320 0.344 0.000 0.327 86 A C 0.685 178.378 177.584 0.181 0.000 1.141 86 A CA 0.094 52.268 52.037 0.228 0.000 0.773 86 A CB 0.189 19.319 19.000 0.216 0.000 1.143 86 A HN 1.027 nan 8.150 nan 0.000 0.463 87 G N 0.133 109.034 108.800 0.168 0.000 2.142 87 G HA2 -0.190 3.976 3.960 0.344 0.000 0.225 87 G HA3 -0.190 3.976 3.960 0.344 0.000 0.225 87 G C -0.209 174.799 174.900 0.181 0.000 1.015 87 G CA 0.150 45.336 45.100 0.144 0.000 0.716 87 G HN 1.309 nan 8.290 nan 0.000 0.508 88 F N 1.938 121.910 119.950 0.035 0.000 2.413 88 F HA 0.657 5.391 4.527 0.345 0.000 0.359 88 F C 0.864 176.665 175.800 0.001 0.000 1.122 88 F CA -1.653 56.360 58.000 0.022 0.000 1.160 88 F CB 0.592 39.600 39.000 0.014 0.000 1.146 88 F HN 0.032 nan 8.300 nan 0.000 0.514 89 M N 7.533 126.903 119.600 -0.383 0.000 3.706 89 M HA 0.238 4.924 4.480 0.344 0.000 0.204 89 M C -0.635 175.392 176.300 -0.455 0.000 1.455 89 M CA 0.513 55.614 55.300 -0.331 0.000 1.659 89 M CB -1.369 31.104 32.600 -0.211 0.000 1.076 89 M HN 0.481 nan 8.290 nan 0.000 0.577 90 R N 0.107 120.312 120.500 -0.491 0.000 2.604 90 R HA 0.567 5.113 4.340 0.344 0.000 0.270 90 R C -0.879 175.321 176.300 -0.165 0.000 1.052 90 R CA -0.833 55.044 56.100 -0.370 0.000 0.902 90 R CB 2.320 32.328 30.300 -0.486 0.000 1.233 90 R HN 0.271 nan 8.270 nan 0.000 0.455 91 I N 3.538 124.045 120.570 -0.106 0.000 2.496 91 I HA 0.134 4.510 4.170 0.344 0.000 0.285 91 I C 0.014 176.112 176.117 -0.031 0.000 1.080 91 I CA -0.105 61.170 61.300 -0.041 0.000 1.404 91 I CB 0.501 38.482 38.000 -0.032 0.000 1.403 91 I HN 0.256 nan 8.210 nan 0.000 0.539 92 L N 5.879 127.098 121.223 -0.006 0.000 2.307 92 L HA 0.363 4.910 4.340 0.344 0.000 0.282 92 L C 0.568 177.471 176.870 0.056 0.000 1.051 92 L CA -0.512 54.303 54.840 -0.042 0.000 0.804 92 L CB 1.421 43.390 42.059 -0.151 0.000 1.197 92 L HN 0.690 nan 8.230 nan 0.000 0.431 93 S N 1.711 117.460 115.700 0.082 0.000 2.593 93 S HA 0.264 4.941 4.470 0.344 0.000 0.269 93 S C -1.863 172.829 174.600 0.154 0.000 1.334 93 S CA -1.059 57.206 58.200 0.108 0.000 1.015 93 S CB 0.980 64.240 63.200 0.101 0.000 0.912 93 S HN 0.428 nan 8.310 nan 0.000 0.541 94 P HA -0.169 nan 4.420 nan 0.000 0.218 94 P C 1.394 178.764 177.300 0.116 0.000 1.150 94 P CA 2.069 65.234 63.100 0.108 0.000 0.841 94 P CB -0.185 31.559 31.700 0.074 0.000 0.784 95 A N -1.847 121.044 122.820 0.118 0.000 1.897 95 A HA -0.146 4.380 4.320 0.344 0.000 0.215 95 A C 2.071 179.729 177.584 0.122 0.000 1.181 95 A CA 1.034 53.124 52.037 0.088 0.000 0.620 95 A CB -1.647 17.389 19.000 0.060 0.000 0.821 95 A HN 0.128 nan 8.150 nan 0.000 0.443 96 F N 0.736 120.714 119.950 0.047 0.000 2.075 96 F HA -0.171 4.549 4.527 0.321 0.000 0.297 96 F C 2.311 178.211 175.800 0.167 0.000 1.113 96 F CA 2.120 60.184 58.000 0.106 0.000 1.218 96 F CB -0.233 38.850 39.000 0.138 0.000 0.984 96 F HN 0.033 nan 8.300 nan 0.000 0.472 97 V N -0.888 119.286 119.914 0.433 0.000 2.343 97 V HA -0.292 4.034 4.120 0.344 0.000 0.247 97 V C 2.578 178.766 176.094 0.158 0.000 1.051 97 V CA 2.010 64.495 62.300 0.308 0.000 1.036 97 V CB -0.978 30.991 31.823 0.242 0.000 0.654 97 V HN 0.486 nan 8.190 nan 0.000 0.451 98 S N -1.118 114.647 115.700 0.108 0.000 2.419 98 S HA -0.263 4.414 4.470 0.344 0.000 0.233 98 S C 2.021 176.615 174.600 -0.011 0.000 1.016 98 S CA 1.899 60.127 58.200 0.046 0.000 0.974 98 S CB -0.343 62.882 63.200 0.042 0.000 0.786 98 S HN 0.826 nan 8.310 nan 0.000 0.492 99 H N -0.599 118.343 119.070 -0.213 0.000 2.372 99 H HA 0.138 4.899 4.556 0.341 0.000 0.301 99 H C 0.539 175.544 175.328 -0.539 0.000 1.065 99 H CA 1.558 57.335 56.048 -0.452 0.000 1.364 99 H CB -0.185 29.139 29.762 -0.729 0.000 1.406 99 H HN 0.480 nan 8.280 nan 0.000 0.521 100 Y N 0.576 120.751 120.300 -0.208 0.000 2.583 100 Y HA 0.438 5.213 4.550 0.374 0.000 0.294 100 Y C 0.743 176.586 175.900 -0.094 0.000 1.170 100 Y CA -0.059 57.907 58.100 -0.223 0.000 1.265 100 Y CB -0.750 37.557 38.460 -0.254 0.000 1.119 100 Y HN 0.236 nan 8.280 nan 0.000 0.522 101 A N 0.507 123.343 122.820 0.027 0.000 2.563 101 A HA 0.345 4.871 4.320 0.344 0.000 0.256 101 A C 1.642 179.231 177.584 0.008 0.000 1.056 101 A CA 1.281 53.333 52.037 0.025 0.000 0.775 101 A CB -0.947 18.050 19.000 -0.005 0.000 0.973 101 A HN 0.995 nan 8.150 nan 0.000 0.516 102 G N 2.444 111.233 108.800 -0.017 0.000 2.232 102 G HA2 -0.261 3.906 3.960 0.344 0.000 0.226 102 G HA3 -0.261 3.906 3.960 0.344 0.000 0.226 102 G C 0.723 175.709 174.900 0.143 0.000 0.996 102 G CA 0.402 45.456 45.100 -0.076 0.000 0.626 102 G HN 1.537 nan 8.290 nan 0.000 0.509 103 R N -0.671 119.913 120.500 0.140 0.000 2.616 103 R HA 0.610 5.157 4.340 0.344 0.000 0.427 103 R C -0.185 176.079 176.300 -0.059 0.000 1.030 103 R CA -0.450 55.683 56.100 0.054 0.000 1.133 103 R CB 0.304 30.689 30.300 0.142 0.000 1.444 103 R HN 0.458 nan 8.270 nan 0.000 0.578 104 L N 1.880 123.142 121.223 0.066 0.000 2.305 104 L HA 0.529 5.076 4.340 0.344 0.000 0.284 104 L C -1.197 175.708 176.870 0.057 0.000 1.013 104 L CA -0.890 53.971 54.840 0.035 0.000 0.819 104 L CB 1.515 43.656 42.059 0.135 0.000 1.227 104 L HN 0.132 nan 8.230 nan 0.000 0.417 105 L N 4.427 125.604 121.223 -0.077 0.000 2.354 105 L HA 0.627 5.173 4.340 0.344 0.000 0.269 105 L C -0.794 176.028 176.870 -0.080 0.000 1.005 105 L CA -0.764 53.995 54.840 -0.135 0.000 0.819 105 L CB 2.220 44.171 42.059 -0.181 0.000 1.311 105 L HN 0.659 nan 8.230 nan 0.000 0.423 106 N N 1.607 120.169 118.700 -0.229 0.000 2.329 106 N HA 0.537 5.483 4.740 0.344 0.000 0.282 106 N C -1.725 173.593 175.510 -0.320 0.000 1.198 106 N CA -0.528 52.400 53.050 -0.204 0.000 0.790 106 N CB 2.467 40.792 38.487 -0.269 0.000 1.579 106 N HN 0.594 nan 8.380 nan 0.000 0.475 107 I N 1.988 122.360 120.570 -0.330 0.000 2.362 107 I HA 0.313 4.690 4.170 0.344 0.000 0.289 107 I C -0.953 175.136 176.117 -0.047 0.000 0.994 107 I CA -0.552 60.524 61.300 -0.373 0.000 1.158 107 I CB 0.519 38.037 38.000 -0.803 0.000 1.315 107 I HN 0.597 nan 8.210 nan 0.000 0.451 108 H N 8.786 127.833 119.070 -0.038 0.000 2.481 108 H HA 0.449 5.205 4.556 0.332 0.000 0.333 108 H C -2.384 172.914 175.328 -0.049 0.000 1.066 108 H CA -2.358 53.688 56.048 -0.003 0.000 1.209 108 H CB 2.265 32.062 29.762 0.058 0.000 1.445 108 H HN 0.359 nan 8.280 nan 0.000 0.488 109 P HA 0.046 nan 4.420 nan 0.000 0.220 109 P C -0.980 176.078 177.300 -0.403 0.000 1.806 109 P CA 0.043 62.911 63.100 -0.387 0.000 0.976 109 P CB -0.401 31.142 31.700 -0.262 0.000 1.952 110 S N 0.694 116.178 115.700 -0.360 0.000 2.567 110 S HA 0.369 5.045 4.470 0.344 0.000 0.270 110 S C -0.903 173.643 174.600 -0.091 0.000 1.152 110 S CA -0.898 57.234 58.200 -0.113 0.000 0.835 110 S CB 0.757 63.967 63.200 0.016 0.000 1.115 110 S HN 0.015 nan 8.310 nan 0.000 0.459 111 L N 2.789 123.977 121.223 -0.058 0.000 2.395 111 L HA 0.324 4.870 4.340 0.344 0.000 0.268 111 L C -0.070 176.759 176.870 -0.068 0.000 1.223 111 L CA -0.500 54.301 54.840 -0.066 0.000 1.093 111 L CB -0.284 41.738 42.059 -0.061 0.000 1.349 111 L HN 0.573 nan 8.230 nan 0.000 0.427 112 L N 5.081 126.288 121.223 -0.028 0.000 2.593 112 L HA -0.027 4.520 4.340 0.344 0.000 0.287 112 L C -0.724 176.123 176.870 -0.039 0.000 1.243 112 L CA -0.700 54.126 54.840 -0.023 0.000 0.890 112 L CB 0.301 42.346 42.059 -0.023 0.000 1.134 112 L HN 0.413 nan 8.230 nan 0.000 0.502 113 P HA 0.003 nan 4.420 nan 0.000 0.249 113 P C 0.957 178.231 177.300 -0.043 0.000 1.229 113 P CA 0.343 63.420 63.100 -0.039 0.000 0.788 113 P CB 0.331 32.013 31.700 -0.031 0.000 1.072 114 K N -0.091 120.242 120.400 -0.111 0.000 1.987 114 K HA -0.137 4.389 4.320 0.344 0.000 0.216 114 K C 0.106 176.622 176.600 -0.140 0.000 1.051 114 K CA 1.442 57.583 56.287 -0.243 0.000 0.942 114 K CB -0.193 31.984 32.500 -0.539 0.000 0.722 114 K HN 0.181 nan 8.250 nan 0.000 0.444 115 Y N 0.029 120.384 120.300 0.092 0.000 2.837 115 Y HA 0.207 4.962 4.550 0.341 0.000 0.356 115 Y C -2.090 173.929 175.900 0.198 0.000 1.035 115 Y CA -3.138 55.022 58.100 0.100 0.000 1.165 115 Y CB 0.953 39.455 38.460 0.069 0.000 1.147 115 Y HN 0.151 nan 8.280 nan 0.000 0.628 116 P HA 0.136 nan 4.420 nan 0.000 0.259 116 P C 0.637 177.928 177.300 -0.016 0.000 1.480 116 P CA 0.658 63.801 63.100 0.071 0.000 0.842 116 P CB 0.501 32.186 31.700 -0.025 0.000 1.513 117 G N -0.159 108.713 108.800 0.120 0.000 3.253 117 G HA2 0.529 4.695 3.960 0.344 0.000 0.175 117 G HA3 0.529 4.695 3.960 0.344 0.000 0.175 117 G C -1.069 173.891 174.900 0.101 0.000 1.098 117 G CA -0.482 44.651 45.100 0.054 0.000 0.790 117 G HN 0.090 nan 8.290 nan 0.000 0.648 118 L N -1.373 119.857 121.223 0.012 0.000 2.416 118 L HA 0.573 5.120 4.340 0.344 0.000 0.263 118 L C 0.700 177.487 176.870 -0.137 0.000 1.065 118 L CA -0.384 54.377 54.840 -0.131 0.000 0.798 118 L CB 0.891 42.791 42.059 -0.267 0.000 1.267 118 L HN 0.839 nan 8.230 nan 0.000 0.467 119 H N -2.600 116.441 119.070 -0.049 0.000 3.179 119 H HA -0.233 4.533 4.556 0.349 0.000 0.250 119 H C 1.571 176.830 175.328 -0.114 0.000 1.142 119 H CA 0.744 56.746 56.048 -0.076 0.000 1.165 119 H CB -1.582 28.138 29.762 -0.070 0.000 1.253 119 H HN 0.883 nan 8.280 nan 0.000 0.325 120 T N -2.857 111.657 114.554 -0.067 0.000 2.721 120 T HA -0.335 4.221 4.350 0.344 0.000 0.268 120 T C 1.712 176.420 174.700 0.012 0.000 1.038 120 T CA 2.064 64.151 62.100 -0.023 0.000 1.145 120 T CB -0.153 68.724 68.868 0.015 0.000 0.858 120 T HN 0.602 nan 8.240 nan 0.000 0.459 121 H N 1.135 120.261 119.070 0.093 0.000 2.326 121 H HA 0.131 4.892 4.556 0.342 0.000 0.301 121 H C 2.617 177.900 175.328 -0.074 0.000 1.081 121 H CA 1.643 57.720 56.048 0.047 0.000 1.334 121 H CB -0.496 29.325 29.762 0.098 0.000 1.385 121 H HN 0.413 nan 8.280 nan 0.000 0.504 122 R N 0.978 121.524 120.500 0.077 0.000 2.083 122 R HA -0.161 4.385 4.340 0.344 0.000 0.237 122 R C 2.274 178.499 176.300 -0.124 0.000 1.137 122 R CA 1.562 57.655 56.100 -0.011 0.000 0.951 122 R CB 0.011 30.314 30.300 0.006 0.000 0.851 122 R HN 0.379 nan 8.270 nan 0.000 0.434 123 Q N -0.385 119.269 119.800 -0.243 0.000 2.077 123 Q HA -0.219 4.328 4.340 0.344 0.000 0.206 123 Q C 2.132 177.881 176.000 -0.418 0.000 0.989 123 Q CA 2.148 57.647 55.803 -0.507 0.000 0.853 123 Q CB -0.231 27.850 28.738 -1.095 0.000 0.907 123 Q HN 0.466 nan 8.270 nan 0.000 0.418 124 A N 0.461 123.125 122.820 -0.259 0.000 1.883 124 A HA -0.214 4.312 4.320 0.344 0.000 0.217 124 A C 2.022 179.553 177.584 -0.088 0.000 1.186 124 A CA 1.379 53.363 52.037 -0.088 0.000 0.624 124 A CB -0.757 17.949 19.000 -0.491 0.000 0.822 124 A HN 0.328 nan 8.150 nan 0.000 0.444 125 L N -0.037 121.126 121.223 -0.100 0.000 2.012 125 L HA -0.175 4.371 4.340 0.344 0.000 0.210 125 L C 2.377 179.218 176.870 -0.048 0.000 1.073 125 L CA 2.376 57.182 54.840 -0.057 0.000 0.748 125 L CB -0.619 41.416 42.059 -0.040 0.000 0.891 125 L HN 0.528 nan 8.230 nan 0.000 0.431 126 E N -1.088 119.070 120.200 -0.070 0.000 2.208 126 E HA -0.122 4.435 4.350 0.344 0.000 0.193 126 E C 1.440 178.014 176.600 -0.044 0.000 0.988 126 E CA 0.767 57.131 56.400 -0.060 0.000 0.828 126 E CB -0.144 29.507 29.700 -0.081 0.000 0.763 126 E HN 0.601 nan 8.360 nan 0.000 0.478 127 N N 0.421 119.098 118.700 -0.039 0.000 2.461 127 N HA -0.018 4.929 4.740 0.344 0.000 0.188 127 N C 0.537 176.058 175.510 0.018 0.000 1.134 127 N CA 0.407 53.461 53.050 0.007 0.000 0.878 127 N CB 0.605 39.132 38.487 0.068 0.000 0.972 127 N HN 0.126 nan 8.380 nan 0.000 0.456 128 G N 2.286 111.088 108.800 0.003 0.000 2.366 128 G HA2 -0.228 3.938 3.960 0.344 0.000 0.299 128 G HA3 -0.228 3.938 3.960 0.344 0.000 0.299 128 G C -0.504 174.403 174.900 0.012 0.000 1.020 128 G CA 0.073 45.177 45.100 0.007 0.000 1.026 128 G HN 0.358 nan 8.290 nan 0.000 0.512 129 D N -0.568 119.839 120.400 0.012 0.000 2.341 129 D HA 0.261 5.107 4.640 0.344 0.000 0.245 129 D C 1.249 177.543 176.300 -0.009 0.000 1.106 129 D CA -0.296 53.710 54.000 0.009 0.000 0.905 129 D CB 1.047 41.858 40.800 0.017 0.000 1.202 129 D HN 0.229 nan 8.370 nan 0.000 0.426 130 E N 0.579 120.774 120.200 -0.007 0.000 2.072 130 E HA -0.096 4.460 4.350 0.344 0.000 0.191 130 E C 0.301 176.872 176.600 -0.049 0.000 0.985 130 E CA 0.973 57.364 56.400 -0.015 0.000 0.801 130 E CB 0.279 29.978 29.700 -0.001 0.000 0.750 130 E HN 0.460 nan 8.360 nan 0.000 0.452 131 E N -0.427 119.756 120.200 -0.028 0.000 2.199 131 E HA 0.180 4.736 4.350 0.344 0.000 0.265 131 E C -0.962 175.668 176.600 0.050 0.000 0.882 131 E CA -0.507 55.881 56.400 -0.020 0.000 0.759 131 E CB 0.751 30.439 29.700 -0.020 0.000 1.148 131 E HN 0.084 nan 8.360 nan 0.000 0.412 132 H N 2.484 121.506 119.070 -0.080 0.000 3.247 132 H HA 0.866 5.630 4.556 0.348 0.000 0.262 132 H C -0.115 175.180 175.328 -0.056 0.000 1.646 132 H CA 0.216 56.236 56.048 -0.047 0.000 1.600 132 H CB 1.688 31.438 29.762 -0.020 0.000 1.635 132 H HN 0.686 nan 8.280 nan 0.000 0.915 133 G N -1.110 107.445 108.800 -0.409 0.000 2.325 133 G HA2 0.395 4.562 3.960 0.344 0.000 0.295 133 G HA3 0.395 4.562 3.960 0.344 0.000 0.295 133 G C -1.362 173.317 174.900 -0.368 0.000 1.274 133 G CA 0.051 44.973 45.100 -0.296 0.000 0.857 133 G HN 0.655 nan 8.290 nan 0.000 0.499 134 T N -0.771 113.657 114.554 -0.211 0.000 2.923 134 T HA 0.705 5.261 4.350 0.344 0.000 0.311 134 T C -1.176 173.454 174.700 -0.115 0.000 1.183 134 T CA -0.161 61.829 62.100 -0.183 0.000 1.020 134 T CB 1.590 70.356 68.868 -0.170 0.000 1.165 134 T HN 0.941 nan 8.240 nan 0.000 0.482 135 S N 1.890 117.537 115.700 -0.088 0.000 2.557 135 S HA 0.602 5.278 4.470 0.344 0.000 0.291 135 S C -0.730 173.864 174.600 -0.010 0.000 1.116 135 S CA -0.647 57.539 58.200 -0.023 0.000 0.992 135 S CB 1.656 64.872 63.200 0.025 0.000 1.028 135 S HN 0.623 nan 8.310 nan 0.000 0.484 136 V N 4.549 124.437 119.914 -0.043 0.000 2.407 136 V HA 0.520 4.846 4.120 0.344 0.000 0.278 136 V C -0.108 176.001 176.094 0.025 0.000 1.037 136 V CA -0.430 61.809 62.300 -0.102 0.000 0.900 136 V CB 0.323 32.051 31.823 -0.158 0.000 0.983 136 V HN 1.067 nan 8.190 nan 0.000 0.459 137 H N 2.241 121.253 119.070 -0.098 0.000 2.985 137 H HA 0.683 5.470 4.556 0.386 0.000 0.360 137 H C -1.421 173.876 175.328 -0.052 0.000 1.221 137 H CA -1.112 54.908 56.048 -0.046 0.000 1.121 137 H CB 1.100 30.879 29.762 0.028 0.000 1.854 137 H HN 0.313 nan 8.280 nan 0.000 0.551 138 F N 1.633 121.638 119.950 0.092 0.000 2.467 138 F HA 0.249 4.994 4.527 0.364 0.000 0.362 138 F C 0.166 175.998 175.800 0.054 0.000 1.090 138 F CA -0.335 57.684 58.000 0.031 0.000 1.202 138 F CB 0.949 40.008 39.000 0.098 0.000 1.113 138 F HN 0.349 nan 8.300 nan 0.000 0.541 139 V N 4.132 124.144 119.914 0.163 0.000 2.572 139 V HA 0.243 4.569 4.120 0.344 0.000 0.291 139 V C 0.414 176.634 176.094 0.210 0.000 1.039 139 V CA 0.249 62.645 62.300 0.161 0.000 1.055 139 V CB 1.097 32.984 31.823 0.106 0.000 0.969 139 V HN 0.855 nan 8.190 nan 0.000 0.482 140 T N 2.349 117.027 114.554 0.206 0.000 2.864 140 T HA 0.238 4.794 4.350 0.344 0.000 0.289 140 T C 0.737 175.517 174.700 0.133 0.000 1.082 140 T CA -0.521 61.673 62.100 0.157 0.000 1.009 140 T CB 1.678 70.638 68.868 0.153 0.000 1.234 140 T HN 0.730 nan 8.240 nan 0.000 0.526 141 D N 0.915 121.379 120.400 0.106 0.000 2.116 141 D HA -0.098 4.748 4.640 0.344 0.000 0.193 141 D C 0.896 177.239 176.300 0.072 0.000 0.998 141 D CA 1.279 55.333 54.000 0.089 0.000 0.836 141 D CB -0.119 40.725 40.800 0.072 0.000 0.951 141 D HN 0.550 nan 8.370 nan 0.000 0.449 142 E N 1.681 121.919 120.200 0.064 0.000 2.752 142 E HA -0.090 4.466 4.350 0.344 0.000 0.241 142 E C -0.195 176.428 176.600 0.037 0.000 1.016 142 E CA -0.119 56.307 56.400 0.043 0.000 0.952 142 E CB -0.056 29.669 29.700 0.041 0.000 0.921 142 E HN -0.034 nan 8.360 nan 0.000 0.515 143 L N 5.309 126.541 121.223 0.016 0.000 2.513 143 L HA -0.005 4.541 4.340 0.344 0.000 0.272 143 L C -0.072 176.759 176.870 -0.065 0.000 1.187 143 L CA 1.031 55.868 54.840 -0.005 0.000 0.895 143 L CB -0.275 41.774 42.059 -0.016 0.000 1.147 143 L HN 0.815 nan 8.230 nan 0.000 0.483 144 D N 3.626 123.976 120.400 -0.082 0.000 2.860 144 D HA -0.210 4.637 4.640 0.344 0.000 0.229 144 D C 0.931 177.036 176.300 -0.325 0.000 1.169 144 D CA 1.256 55.100 54.000 -0.260 0.000 0.737 144 D CB -0.793 39.697 40.800 -0.517 0.000 1.080 144 D HN 0.874 nan 8.370 nan 0.000 0.424 145 G N -0.447 108.266 108.800 -0.145 0.000 4.144 145 G HA2 0.479 4.645 3.960 0.344 0.000 0.297 145 G HA3 0.479 4.645 3.960 0.344 0.000 0.297 145 G C 0.708 175.603 174.900 -0.009 0.000 1.090 145 G CA 0.202 45.239 45.100 -0.106 0.000 0.870 145 G HN 0.391 nan 8.290 nan 0.000 0.532 146 G N 0.650 109.501 108.800 0.085 0.000 2.528 146 G HA2 0.574 4.740 3.960 0.344 0.000 0.289 146 G HA3 0.574 4.740 3.960 0.344 0.000 0.289 146 G C -2.270 172.765 174.900 0.224 0.000 1.192 146 G CA -1.304 43.935 45.100 0.233 0.000 0.921 146 G HN 0.039 nan 8.290 nan 0.000 0.512 147 P HA 0.036 nan 4.420 nan 0.000 0.261 147 P C 0.038 177.485 177.300 0.246 0.000 1.183 147 P CA -0.042 63.190 63.100 0.220 0.000 0.761 147 P CB 0.762 32.610 31.700 0.246 0.000 0.785 148 V N 5.412 125.419 119.914 0.155 0.000 2.649 148 V HA 0.083 4.409 4.120 0.344 0.000 0.292 148 V C 1.820 177.995 176.094 0.136 0.000 1.055 148 V CA 0.326 62.709 62.300 0.139 0.000 1.023 148 V CB 0.839 32.708 31.823 0.076 0.000 0.992 148 V HN 0.473 nan 8.190 nan 0.000 0.480 149 I N 3.465 124.105 120.570 0.116 0.000 3.718 149 I HA 0.297 4.673 4.170 0.344 0.000 0.297 149 I C -0.219 175.997 176.117 0.165 0.000 1.220 149 I CA 0.668 62.048 61.300 0.134 0.000 1.381 149 I CB 0.677 38.710 38.000 0.055 0.000 1.238 149 I HN 0.396 nan 8.210 nan 0.000 0.448 150 L N 0.923 122.212 121.223 0.108 0.000 2.641 150 L HA 0.381 4.927 4.340 0.344 0.000 0.261 150 L C -1.603 175.301 176.870 0.056 0.000 0.926 150 L CA -0.134 54.775 54.840 0.115 0.000 0.917 150 L CB 1.726 43.844 42.059 0.098 0.000 1.361 150 L HN 0.036 nan 8.230 nan 0.000 0.417 151 Q N 3.251 123.093 119.800 0.070 0.000 2.306 151 Q HA 0.913 5.459 4.340 0.344 0.000 0.265 151 Q C -0.934 175.077 176.000 0.019 0.000 1.022 151 Q CA -0.895 54.921 55.803 0.022 0.000 0.853 151 Q CB 2.443 31.189 28.738 0.014 0.000 1.327 151 Q HN 0.781 nan 8.270 nan 0.000 0.449 152 A N 2.509 125.316 122.820 -0.023 0.000 2.319 152 A HA 0.482 5.008 4.320 0.344 0.000 0.310 152 A C -0.745 176.807 177.584 -0.052 0.000 1.152 152 A CA -0.929 51.095 52.037 -0.022 0.000 0.783 152 A CB 0.677 19.658 19.000 -0.032 0.000 1.184 152 A HN 0.525 nan 8.150 nan 0.000 0.474 153 K N 1.512 121.888 120.400 -0.040 0.000 2.118 153 K HA 0.674 5.201 4.320 0.344 0.000 0.264 153 K C -0.659 175.905 176.600 -0.061 0.000 1.000 153 K CA -0.516 55.739 56.287 -0.053 0.000 0.929 153 K CB 1.444 33.922 32.500 -0.038 0.000 1.021 153 K HN 0.289 nan 8.250 nan 0.000 0.463 154 V N 2.390 122.259 119.914 -0.075 0.000 2.876 154 V HA 0.361 4.688 4.120 0.344 0.000 0.312 154 V C -2.411 173.606 176.094 -0.129 0.000 1.085 154 V CA -2.099 60.142 62.300 -0.097 0.000 0.945 154 V CB 2.659 34.412 31.823 -0.118 0.000 1.017 154 V HN 0.754 nan 8.190 nan 0.000 0.428 155 P HA 0.211 nan 4.420 nan 0.000 0.280 155 P C -0.838 176.098 177.300 -0.607 0.000 1.244 155 P CA 0.038 62.891 63.100 -0.413 0.000 0.784 155 P CB 1.724 33.109 31.700 -0.525 0.000 0.913 156 V N 4.327 123.979 119.914 -0.436 0.000 2.394 156 V HA 0.310 4.636 4.120 0.344 0.000 0.282 156 V C 0.015 175.878 176.094 -0.385 0.000 1.031 156 V CA -0.252 61.823 62.300 -0.375 0.000 0.881 156 V CB 0.111 31.855 31.823 -0.132 0.000 0.982 156 V HN 0.267 nan 8.190 nan 0.000 0.451 157 F N 4.740 124.694 119.950 0.006 0.000 2.329 157 F HA 0.720 5.455 4.527 0.346 0.000 0.251 157 F C 1.790 177.590 175.800 -0.000 0.000 1.245 157 F CA 1.216 59.217 58.000 0.002 0.000 1.021 157 F CB -0.737 38.263 39.000 -0.001 0.000 0.998 157 F HN 0.709 nan 8.300 nan 0.000 0.576 158 A N -1.096 121.869 122.820 0.242 0.000 1.696 158 A HA 0.405 4.932 4.320 0.344 0.000 0.184 158 A C 1.509 179.139 177.584 0.078 0.000 1.658 158 A CA 0.476 52.584 52.037 0.118 0.000 1.194 158 A CB -0.970 18.084 19.000 0.090 0.000 1.036 158 A HN 0.429 nan 8.150 nan 0.000 0.579 159 G N 1.083 109.926 108.800 0.071 0.000 3.530 159 G HA2 0.409 4.575 3.960 0.344 0.000 0.269 159 G HA3 0.409 4.575 3.960 0.344 0.000 0.269 159 G C -0.935 173.999 174.900 0.057 0.000 1.314 159 G CA 0.132 45.260 45.100 0.047 0.000 1.441 159 G HN 0.219 nan 8.290 nan 0.000 0.595 160 D N 0.908 121.350 120.400 0.070 0.000 2.274 160 D HA 0.402 5.248 4.640 0.344 0.000 0.239 160 D C 0.633 176.950 176.300 0.029 0.000 1.104 160 D CA -0.071 53.968 54.000 0.065 0.000 0.840 160 D CB 1.478 42.323 40.800 0.076 0.000 1.100 160 D HN 0.259 nan 8.370 nan 0.000 0.477 161 S N 1.650 117.362 115.700 0.020 0.000 2.672 161 S HA 0.234 4.910 4.470 0.344 0.000 0.276 161 S C 1.223 175.823 174.600 -0.000 0.000 1.207 161 S CA -0.683 57.523 58.200 0.009 0.000 1.002 161 S CB 1.729 64.934 63.200 0.008 0.000 0.998 161 S HN 0.472 nan 8.310 nan 0.000 0.542 162 E N 0.383 120.586 120.200 0.006 0.000 2.171 162 E HA -0.226 4.330 4.350 0.344 0.000 0.197 162 E C 0.807 177.395 176.600 -0.020 0.000 0.997 162 E CA 1.697 58.103 56.400 0.011 0.000 0.810 162 E CB -0.121 29.607 29.700 0.047 0.000 0.738 162 E HN 0.661 nan 8.360 nan 0.000 0.467 163 D N 0.390 120.783 120.400 -0.012 0.000 2.144 163 D HA -0.130 4.717 4.640 0.344 0.000 0.200 163 D C 1.408 177.681 176.300 -0.045 0.000 0.978 163 D CA 0.798 54.784 54.000 -0.023 0.000 0.833 163 D CB -0.222 40.574 40.800 -0.007 0.000 0.961 163 D HN 0.222 nan 8.370 nan 0.000 0.470 164 D N 0.616 120.996 120.400 -0.033 0.000 2.097 164 D HA -0.059 4.788 4.640 0.344 0.000 0.197 164 D C 2.377 178.633 176.300 -0.073 0.000 0.984 164 D CA 0.473 54.455 54.000 -0.029 0.000 0.826 164 D CB -0.152 40.654 40.800 0.010 0.000 0.973 164 D HN 0.287 nan 8.370 nan 0.000 0.460 165 I N 1.189 121.699 120.570 -0.100 0.000 2.226 165 I HA -0.229 4.147 4.170 0.344 0.000 0.245 165 I C 2.422 178.348 176.117 -0.319 0.000 1.100 165 I CA 1.045 62.254 61.300 -0.152 0.000 1.374 165 I CB -0.724 37.212 38.000 -0.106 0.000 1.057 165 I HN -0.081 nan 8.210 nan 0.000 0.413 166 T N 1.030 115.341 114.554 -0.404 0.000 2.652 166 T HA -0.207 4.349 4.350 0.344 0.000 0.267 166 T C 2.099 176.664 174.700 -0.225 0.000 1.039 166 T CA 1.831 63.656 62.100 -0.458 0.000 1.153 166 T CB -0.402 68.358 68.868 -0.179 0.000 0.863 166 T HN 0.513 nan 8.240 nan 0.000 0.428 167 A N 1.018 123.756 122.820 -0.137 0.000 1.969 167 A HA -0.004 4.523 4.320 0.344 0.000 0.218 167 A C 2.263 179.779 177.584 -0.113 0.000 1.169 167 A CA 1.649 53.628 52.037 -0.096 0.000 0.635 167 A CB -0.497 18.470 19.000 -0.054 0.000 0.810 167 A HN 0.386 nan 8.150 nan 0.000 0.445 168 R N -0.564 119.866 120.500 -0.117 0.000 2.075 168 R HA -0.064 4.482 4.340 0.344 0.000 0.232 168 R C 1.857 178.072 176.300 -0.141 0.000 1.126 168 R CA 1.699 57.735 56.100 -0.107 0.000 0.963 168 R CB -0.413 29.829 30.300 -0.097 0.000 0.858 168 R HN 0.265 nan 8.270 nan 0.000 0.435 169 V N 0.738 120.545 119.914 -0.179 0.000 2.358 169 V HA -0.224 4.103 4.120 0.344 0.000 0.246 169 V C 2.268 178.251 176.094 -0.186 0.000 1.047 169 V CA 1.777 63.966 62.300 -0.185 0.000 1.035 169 V CB -0.459 31.249 31.823 -0.191 0.000 0.658 169 V HN 0.440 nan 8.190 nan 0.000 0.452 170 Q N -0.548 119.131 119.800 -0.202 0.000 2.135 170 Q HA -0.219 4.327 4.340 0.344 0.000 0.204 170 Q C 2.367 178.019 176.000 -0.580 0.000 0.981 170 Q CA 2.082 57.694 55.803 -0.319 0.000 0.856 170 Q CB -0.356 28.233 28.738 -0.250 0.000 0.902 170 Q HN 0.604 nan 8.270 nan 0.000 0.425 171 T N 0.898 115.229 114.554 -0.371 0.000 2.699 171 T HA -0.187 4.369 4.350 0.344 0.000 0.268 171 T C 1.717 176.309 174.700 -0.179 0.000 1.036 171 T CA 1.207 63.148 62.100 -0.264 0.000 1.147 171 T CB -0.066 68.731 68.868 -0.120 0.000 0.862 171 T HN 0.262 nan 8.240 nan 0.000 0.446 172 Q N 0.727 120.434 119.800 -0.155 0.000 2.123 172 Q HA -0.019 4.527 4.340 0.344 0.000 0.199 172 Q C 2.301 178.254 176.000 -0.079 0.000 0.966 172 Q CA 1.037 56.783 55.803 -0.094 0.000 0.845 172 Q CB -0.261 28.421 28.738 -0.093 0.000 0.907 172 Q HN 0.678 nan 8.270 nan 0.000 0.439 173 E N 0.232 120.357 120.200 -0.124 0.000 2.058 173 E HA -0.189 4.367 4.350 0.344 0.000 0.194 173 E C 1.722 178.396 176.600 0.122 0.000 0.997 173 E CA 0.971 57.346 56.400 -0.043 0.000 0.801 173 E CB -0.191 29.477 29.700 -0.053 0.000 0.746 173 E HN 0.469 nan 8.360 nan 0.000 0.450 174 H N -0.368 118.712 119.070 0.015 0.000 2.543 174 H HA 0.023 4.780 4.556 0.334 0.000 0.286 174 H C 1.496 176.829 175.328 0.009 0.000 1.037 174 H CA 1.007 57.069 56.048 0.023 0.000 1.250 174 H CB -0.152 29.619 29.762 0.015 0.000 1.373 174 H HN 0.232 nan 8.280 nan 0.000 0.580 175 A N 0.290 123.175 122.820 0.107 0.000 1.984 175 A HA 0.137 4.663 4.320 0.344 0.000 0.203 175 A C 2.157 179.745 177.584 0.007 0.000 1.292 175 A CA 0.448 52.513 52.037 0.048 0.000 0.782 175 A CB -0.159 18.858 19.000 0.029 0.000 0.924 175 A HN 0.348 nan 8.150 nan 0.000 0.475 176 I N -4.722 115.847 120.570 -0.002 0.000 3.030 176 I HA 0.091 4.468 4.170 0.344 0.000 0.270 176 I C 2.176 178.276 176.117 -0.028 0.000 1.211 176 I CA 0.820 62.089 61.300 -0.052 0.000 1.479 176 I CB -0.248 37.720 38.000 -0.055 0.000 1.105 176 I HN 0.163 nan 8.210 nan 0.000 0.447 177 Y N 2.611 122.846 120.300 -0.107 0.000 2.184 177 Y HA 0.131 4.615 4.550 -0.111 0.000 0.290 177 Y C -0.382 175.421 175.900 -0.161 0.000 1.129 177 Y CA 0.415 58.437 58.100 -0.130 0.000 1.144 177 Y CB -1.776 36.643 38.460 -0.069 0.000 0.995 177 Y HN 0.151 nan 8.280 nan 0.000 0.513 178 P HA -0.205 nan 4.420 nan 0.000 0.216 178 P C 1.937 179.127 177.300 -0.183 0.000 1.153 178 P CA 1.534 64.556 63.100 -0.131 0.000 0.858 178 P CB -0.189 31.461 31.700 -0.083 0.000 0.789 179 L N 0.078 121.170 121.223 -0.218 0.000 2.056 179 L HA -0.094 4.453 4.340 0.344 0.000 0.207 179 L C 2.142 178.559 176.870 -0.755 0.000 1.078 179 L CA 1.725 56.316 54.840 -0.416 0.000 0.749 179 L CB -1.333 40.501 42.059 -0.374 0.000 0.901 179 L HN -0.070 nan 8.230 nan 0.000 0.433 180 V N -2.111 117.422 119.914 -0.634 0.000 2.871 180 V HA -0.089 4.238 4.120 0.344 0.000 0.256 180 V C 2.308 178.257 176.094 -0.242 0.000 1.082 180 V CA 1.484 63.402 62.300 -0.637 0.000 1.105 180 V CB -0.569 31.055 31.823 -0.332 0.000 0.713 180 V HN 0.421 nan 8.190 nan 0.000 0.473 181 I N 2.225 122.673 120.570 -0.203 0.000 2.252 181 I HA -0.177 4.199 4.170 0.344 0.000 0.245 181 I C 2.934 179.045 176.117 -0.010 0.000 1.102 181 I CA 1.871 63.103 61.300 -0.114 0.000 1.385 181 I CB -0.412 37.451 38.000 -0.229 0.000 1.064 181 I HN 0.571 nan 8.210 nan 0.000 0.414 182 S N 0.301 115.954 115.700 -0.078 0.000 2.382 182 S HA -0.192 4.484 4.470 0.344 0.000 0.228 182 S C 1.783 176.468 174.600 0.143 0.000 1.027 182 S CA 0.656 58.863 58.200 0.012 0.000 0.991 182 S CB -0.678 62.513 63.200 -0.015 0.000 0.823 182 S HN 0.445 nan 8.310 nan 0.000 0.469 183 W N 0.955 122.295 121.300 0.066 0.000 2.363 183 W HA 0.115 4.993 4.660 0.363 0.000 0.296 183 W C 2.096 178.671 176.519 0.093 0.000 1.212 183 W CA -0.411 56.973 57.345 0.065 0.000 1.260 183 W CB -1.602 27.896 29.460 0.064 0.000 1.131 183 W HN 0.361 nan 8.180 nan 0.000 0.530 184 F N 1.207 121.273 119.950 0.192 0.000 2.051 184 F HA -0.113 4.652 4.527 0.397 0.000 0.296 184 F C 2.477 178.335 175.800 0.096 0.000 1.122 184 F CA 2.620 60.703 58.000 0.139 0.000 1.201 184 F CB -0.879 38.167 39.000 0.077 0.000 0.978 184 F HN -0.159 nan 8.300 nan 0.000 0.472 185 A N -0.191 122.762 122.820 0.223 0.000 1.917 185 A HA -0.246 4.281 4.320 0.344 0.000 0.219 185 A C 1.649 179.250 177.584 0.029 0.000 1.182 185 A CA 2.162 54.264 52.037 0.108 0.000 0.633 185 A CB -1.028 18.031 19.000 0.098 0.000 0.819 185 A HN 0.474 nan 8.150 nan 0.000 0.448 186 D N -1.246 119.188 120.400 0.056 0.000 2.336 186 D HA 0.294 5.140 4.640 0.344 0.000 0.229 186 D C 1.324 177.617 176.300 -0.011 0.000 1.061 186 D CA 1.058 55.078 54.000 0.033 0.000 0.875 186 D CB -0.240 40.604 40.800 0.074 0.000 0.904 186 D HN 0.646 nan 8.370 nan 0.000 0.525 187 G N 1.002 109.756 108.800 -0.077 0.000 2.148 187 G HA2 -0.371 3.795 3.960 0.344 0.000 0.254 187 G HA3 -0.371 3.795 3.960 0.344 0.000 0.254 187 G C 1.296 176.160 174.900 -0.060 0.000 0.981 187 G CA 0.166 45.195 45.100 -0.119 0.000 0.670 187 G HN 0.325 nan 8.290 nan 0.000 0.528 188 R N -1.286 119.213 120.500 -0.002 0.000 2.080 188 R HA 0.217 4.763 4.340 0.344 0.000 0.222 188 R C 1.050 177.393 176.300 0.071 0.000 1.107 188 R CA 0.634 56.748 56.100 0.024 0.000 0.980 188 R CB 0.005 30.318 30.300 0.022 0.000 0.879 188 R HN 0.443 nan 8.270 nan 0.000 0.439 189 L N 2.031 123.342 121.223 0.146 0.000 2.275 189 L HA 0.297 4.843 4.340 0.344 0.000 0.288 189 L C -0.889 176.141 176.870 0.268 0.000 1.046 189 L CA 0.039 55.050 54.840 0.285 0.000 0.805 189 L CB 1.011 43.357 42.059 0.478 0.000 1.193 189 L HN -0.169 nan 8.230 nan 0.000 0.426 190 K N 5.754 126.319 120.400 0.276 0.000 2.464 190 K HA 0.402 4.929 4.320 0.344 0.000 0.253 190 K C -1.033 175.520 176.600 -0.079 0.000 0.933 190 K CA -0.649 55.672 56.287 0.057 0.000 0.801 190 K CB 2.334 34.680 32.500 -0.257 0.000 1.271 190 K HN 0.784 nan 8.250 nan 0.000 0.430 191 M N 2.209 121.537 119.600 -0.454 0.000 2.233 191 M HA 0.296 4.982 4.480 0.344 0.000 0.355 191 M C -1.163 174.842 176.300 -0.492 0.000 1.191 191 M CA 0.206 55.219 55.300 -0.478 0.000 1.101 191 M CB 0.526 32.566 32.600 -0.934 0.000 1.592 191 M HN 0.582 nan 8.290 nan 0.000 0.461 192 H N 2.784 121.908 119.070 0.089 0.000 2.991 192 H HA 0.269 5.035 4.556 0.349 0.000 0.304 192 H C -1.148 174.262 175.328 0.136 0.000 1.040 192 H CA -0.757 55.275 56.048 -0.027 0.000 1.410 192 H CB 0.748 30.338 29.762 -0.287 0.000 1.529 192 H HN 0.771 nan 8.280 nan 0.000 0.509 193 E N 3.164 123.444 120.200 0.133 0.000 1.268 193 E HA -0.434 4.123 4.350 0.344 0.000 0.362 193 E C 0.235 176.913 176.600 0.130 0.000 0.598 193 E CA 0.349 56.808 56.400 0.098 0.000 1.365 193 E CB -0.213 29.533 29.700 0.077 0.000 0.354 193 E HN 0.789 nan 8.360 nan 0.000 0.382 194 N N -1.086 117.674 118.700 0.100 0.000 2.895 194 N HA -0.280 4.666 4.740 0.344 0.000 0.237 194 N C -0.359 175.232 175.510 0.134 0.000 0.934 194 N CA 1.661 54.777 53.050 0.109 0.000 0.984 194 N CB -0.719 37.823 38.487 0.092 0.000 1.089 194 N HN 0.530 nan 8.380 nan 0.000 0.604 195 A N 0.085 123.025 122.820 0.199 0.000 2.317 195 A HA 0.791 5.318 4.320 0.344 0.000 0.327 195 A C 0.265 177.980 177.584 0.219 0.000 1.178 195 A CA 0.193 52.326 52.037 0.160 0.000 0.817 195 A CB 1.316 20.412 19.000 0.160 0.000 1.189 195 A HN 0.349 nan 8.150 nan 0.000 0.489 196 A N 1.510 124.414 122.820 0.141 0.000 2.331 196 A HA 0.611 5.137 4.320 0.344 0.000 0.283 196 A C -1.217 176.443 177.584 0.127 0.000 1.142 196 A CA -0.204 52.018 52.037 0.309 0.000 0.812 196 A CB 0.022 19.244 19.000 0.370 0.000 1.074 196 A HN 0.785 nan 8.150 nan 0.000 0.497 197 W N 2.381 123.759 121.300 0.129 0.000 2.499 197 W HA 0.520 5.383 4.660 0.338 0.000 0.320 197 W C -0.743 175.818 176.519 0.070 0.000 1.010 197 W CA -0.401 56.998 57.345 0.091 0.000 1.267 197 W CB 1.591 31.112 29.460 0.102 0.000 1.316 197 W HN 0.518 nan 8.180 nan 0.000 0.431 198 L N 5.202 126.521 121.223 0.160 0.000 2.295 198 L HA 0.451 4.998 4.340 0.344 0.000 0.285 198 L C 0.587 177.461 176.870 0.008 0.000 1.035 198 L CA -0.078 54.775 54.840 0.022 0.000 0.806 198 L CB 0.824 42.770 42.059 -0.188 0.000 1.214 198 L HN 0.490 nan 8.230 nan 0.000 0.426 199 D N 4.543 124.934 120.400 -0.015 0.000 2.702 199 D HA -0.235 4.611 4.640 0.344 0.000 0.233 199 D C 1.124 177.464 176.300 0.066 0.000 1.164 199 D CA 1.285 55.279 54.000 -0.009 0.000 0.638 199 D CB -1.000 39.751 40.800 -0.081 0.000 1.041 199 D HN 1.195 nan 8.370 nan 0.000 0.422 200 G N -0.093 108.805 108.800 0.164 0.000 2.234 200 G HA2 -0.369 3.797 3.960 0.344 0.000 0.260 200 G HA3 -0.369 3.797 3.960 0.344 0.000 0.260 200 G C 0.197 175.329 174.900 0.386 0.000 0.987 200 G CA 0.711 45.954 45.100 0.238 0.000 0.625 200 G HN 0.688 nan 8.290 nan 0.000 0.532 201 Q N 1.000 120.949 119.800 0.249 0.000 2.296 201 Q HA 0.452 4.998 4.340 0.344 0.000 0.257 201 Q C 0.349 176.324 176.000 -0.042 0.000 0.942 201 Q CA -0.726 55.151 55.803 0.123 0.000 0.939 201 Q CB 0.812 29.559 28.738 0.015 0.000 1.198 201 Q HN 0.455 nan 8.270 nan 0.000 0.429 202 R N 4.940 125.150 120.500 -0.484 0.000 2.473 202 R HA 0.093 4.639 4.340 0.344 0.000 0.315 202 R C -0.383 175.620 176.300 -0.494 0.000 0.972 202 R CA -0.003 55.422 56.100 -1.125 0.000 1.047 202 R CB 0.146 29.710 30.300 -1.227 0.000 0.932 202 R HN 0.675 nan 8.270 nan 0.000 0.411 203 L N 7.192 128.201 121.223 -0.358 0.000 2.452 203 L HA 0.308 4.855 4.340 0.344 0.000 0.267 203 L C -1.441 175.365 176.870 -0.108 0.000 1.188 203 L CA -1.859 52.893 54.840 -0.147 0.000 0.821 203 L CB 0.611 42.643 42.059 -0.046 0.000 1.102 203 L HN 0.585 nan 8.230 nan 0.000 0.470 204 P HA 0.165 nan 4.420 nan 0.000 0.274 204 P C -2.228 175.075 177.300 0.006 0.000 1.246 204 P CA -1.507 61.583 63.100 -0.017 0.000 0.795 204 P CB 0.237 31.943 31.700 0.011 0.000 1.006 205 P HA -0.170 nan 4.420 nan 0.000 0.220 205 P C 0.781 178.097 177.300 0.025 0.000 1.144 205 P CA 1.686 64.794 63.100 0.013 0.000 0.800 205 P CB 0.009 31.710 31.700 0.003 0.000 0.772 206 Q N -1.237 118.581 119.800 0.031 0.000 2.220 206 Q HA 0.430 4.976 4.340 0.344 0.000 0.205 206 Q C 1.161 177.207 176.000 0.077 0.000 0.865 206 Q CA 0.213 56.038 55.803 0.037 0.000 0.960 206 Q CB -0.313 28.435 28.738 0.016 0.000 1.097 206 Q HN 0.220 nan 8.270 nan 0.000 0.493 207 G N 0.344 109.200 108.800 0.094 0.000 2.742 207 G HA2 -0.283 3.883 3.960 0.344 0.000 0.255 207 G HA3 -0.283 3.883 3.960 0.344 0.000 0.255 207 G C -0.476 174.545 174.900 0.201 0.000 1.322 207 G CA -0.242 44.938 45.100 0.133 0.000 0.967 207 G HN 0.736 nan 8.290 nan 0.000 0.556 208 Y N -0.642 119.701 120.300 0.071 0.000 2.545 208 Y HA 0.282 5.038 4.550 0.343 0.000 0.022 208 Y C 0.691 176.638 175.900 0.079 0.000 1.744 208 Y CA 0.867 59.011 58.100 0.073 0.000 1.392 208 Y CB -1.142 37.336 38.460 0.029 0.000 2.040 208 Y HN 2.404 nan 8.280 nan 0.000 0.260 209 A N 0.000 122.480 122.820 -0.567 0.000 2.254 209 A HA 0.000 4.526 4.320 0.344 0.000 0.244 209 A CA 0.000 51.685 52.037 -0.586 0.000 0.836 209 A CB 0.000 18.876 19.000 -0.207 0.000 0.831 209 A HN 0.000 nan 8.150 nan 0.000 0.486