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 3e5w_1_B DATA FIRST_RESID 3 DATA SEQUENCE SLIKENMRMM VVMEGSVNGY QFKCTGEGDG NPYMGTQTMR IKVVEGGPLP DATA SEQUENCE FAFDILATSF XXXSKTFIKH TKGIPDFFKQ SFPEGFTWER VTRYEDGGVF DATA SEQUENCE TVMQDTSLED GCLVYHAKVT GVNFPSNGAV MQKKTKGWEP STEMLYPADG DATA SEQUENCE GLRGYCQMAL NVDGGGYLFC SFETTYRSKK TDENFKMPGF HFVDHRLERL DATA SEQUENCE EESDKEMFVV QHEHAVAKFC DLPSKLGRL 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.614 174.600 0.024 0.000 1.055 3 S CA 0.000 58.214 58.200 0.024 0.000 1.107 3 S CB 0.000 63.227 63.200 0.045 0.000 0.593 4 L N 0.059 121.298 121.223 0.027 0.000 2.083 4 L HA 0.066 4.404 4.340 -0.002 0.000 0.209 4 L C 0.301 177.130 176.870 -0.068 0.000 1.083 4 L CA 1.089 55.922 54.840 -0.010 0.000 0.752 4 L CB -0.309 41.759 42.059 0.016 0.000 0.899 4 L HN 0.554 nan 8.230 nan 0.000 0.433 5 I N 1.469 122.017 120.570 -0.037 0.000 2.291 5 I HA 0.138 4.307 4.170 -0.002 0.000 0.290 5 I C 0.284 176.466 176.117 0.109 0.000 1.050 5 I CA -0.215 61.042 61.300 -0.071 0.000 1.245 5 I CB 0.518 38.430 38.000 -0.147 0.000 1.405 5 I HN 0.088 nan 8.210 nan 0.000 0.478 6 K N 4.261 124.693 120.400 0.053 0.000 2.117 6 K HA 0.133 4.452 4.320 -0.002 0.000 0.240 6 K C 0.994 177.704 176.600 0.184 0.000 1.031 6 K CA -0.505 55.842 56.287 0.099 0.000 0.909 6 K CB 1.266 33.788 32.500 0.037 0.000 1.097 6 K HN 0.340 nan 8.250 nan 0.000 0.492 7 E N 0.673 120.952 120.200 0.131 0.000 2.160 7 E HA -0.212 4.136 4.350 -0.002 0.000 0.195 7 E C -0.161 176.527 176.600 0.147 0.000 0.991 7 E CA 1.443 57.934 56.400 0.151 0.000 0.810 7 E CB 0.094 29.828 29.700 0.057 0.000 0.742 7 E HN 0.487 nan 8.360 nan 0.000 0.466 8 N N -0.810 117.952 118.700 0.104 0.000 2.296 8 N HA 0.286 5.025 4.740 -0.002 0.000 0.294 8 N C -1.507 174.059 175.510 0.094 0.000 1.033 8 N CA -0.578 52.538 53.050 0.110 0.000 0.839 8 N CB 0.775 39.312 38.487 0.084 0.000 1.395 8 N HN -0.130 nan 8.380 nan 0.000 0.479 9 M N 1.735 121.424 119.600 0.149 0.000 2.518 9 M HA 0.459 4.938 4.480 -0.002 0.000 0.300 9 M C -0.474 175.943 176.300 0.196 0.000 1.175 9 M CA -0.465 54.910 55.300 0.125 0.000 0.890 9 M CB 2.216 34.831 32.600 0.025 0.000 1.710 9 M HN 0.470 nan 8.290 nan 0.000 0.453 10 R N 2.030 122.595 120.500 0.108 0.000 2.643 10 R HA 0.824 5.163 4.340 -0.002 0.000 0.272 10 R C -0.379 175.954 176.300 0.056 0.000 0.995 10 R CA -0.642 55.502 56.100 0.073 0.000 1.032 10 R CB 1.904 32.219 30.300 0.026 0.000 1.126 10 R HN 0.716 nan 8.270 nan 0.000 0.505 11 M N 1.268 120.858 119.600 -0.015 0.000 2.520 11 M HA 0.462 4.940 4.480 -0.002 0.000 0.283 11 M C -1.953 174.238 176.300 -0.183 0.000 1.237 11 M CA -0.491 54.713 55.300 -0.160 0.000 0.885 11 M CB 2.419 34.875 32.600 -0.239 0.000 1.727 11 M HN 0.577 nan 8.290 nan 0.000 0.468 12 M N 2.481 121.933 119.600 -0.247 0.000 2.518 12 M HA 0.826 5.305 4.480 -0.002 0.000 0.300 12 M C -1.249 174.996 176.300 -0.091 0.000 1.175 12 M CA -0.944 54.289 55.300 -0.112 0.000 0.890 12 M CB 2.833 35.403 32.600 -0.050 0.000 1.710 12 M HN 0.578 nan 8.290 nan 0.000 0.453 13 V N 1.896 121.857 119.914 0.078 0.000 2.925 13 V HA 0.692 4.811 4.120 -0.002 0.000 0.311 13 V C -0.976 175.268 176.094 0.249 0.000 1.104 13 V CA -0.822 61.624 62.300 0.243 0.000 0.954 13 V CB 2.480 34.580 31.823 0.462 0.000 1.022 13 V HN 0.651 nan 8.190 nan 0.000 0.427 14 V N 4.331 124.408 119.914 0.272 0.000 2.525 14 V HA 0.544 4.663 4.120 -0.002 0.000 0.299 14 V C -0.391 175.872 176.094 0.281 0.000 1.034 14 V CA -0.297 62.153 62.300 0.250 0.000 0.863 14 V CB 1.666 33.583 31.823 0.155 0.000 0.999 14 V HN 0.922 nan 8.190 nan 0.000 0.423 15 M N 5.856 125.592 119.600 0.227 0.000 2.311 15 M HA 0.686 5.164 4.480 -0.002 0.000 0.325 15 M C -0.935 175.344 176.300 -0.035 0.000 1.061 15 M CA -0.183 55.157 55.300 0.068 0.000 0.957 15 M CB 1.754 34.378 32.600 0.040 0.000 1.646 15 M HN 0.883 nan 8.290 nan 0.000 0.434 16 E N 3.690 123.778 120.200 -0.186 0.000 2.356 16 E HA 0.879 5.228 4.350 -0.002 0.000 0.275 16 E C -0.882 175.454 176.600 -0.439 0.000 0.904 16 E CA -1.051 55.158 56.400 -0.319 0.000 0.757 16 E CB 2.449 32.068 29.700 -0.135 0.000 1.232 16 E HN 0.904 nan 8.360 nan 0.000 0.442 17 G N 0.857 109.295 108.800 -0.602 0.000 2.367 17 G HA2 0.403 4.362 3.960 -0.002 0.000 0.272 17 G HA3 0.403 4.362 3.960 -0.002 0.000 0.272 17 G C -1.259 173.432 174.900 -0.348 0.000 1.271 17 G CA -0.155 44.690 45.100 -0.425 0.000 0.893 17 G HN 1.139 nan 8.290 nan 0.000 0.485 18 S N -1.947 113.721 115.700 -0.052 0.000 2.607 18 S HA 0.811 5.280 4.470 -0.002 0.000 0.273 18 S C -1.538 173.200 174.600 0.231 0.000 1.148 18 S CA -0.656 57.667 58.200 0.204 0.000 0.833 18 S CB 2.042 65.294 63.200 0.088 0.000 1.130 18 S HN 1.521 nan 8.310 nan 0.000 0.470 19 V N 2.342 122.378 119.914 0.204 0.000 2.525 19 V HA 0.495 4.614 4.120 -0.002 0.000 0.299 19 V C -0.573 175.552 176.094 0.051 0.000 1.034 19 V CA -0.772 61.486 62.300 -0.070 0.000 0.863 19 V CB 1.060 32.385 31.823 -0.831 0.000 0.999 19 V HN 1.044 nan 8.190 nan 0.000 0.423 20 N N 3.836 122.596 118.700 0.101 0.000 2.721 20 N HA -0.215 4.523 4.740 -0.002 0.000 0.249 20 N C 1.162 176.758 175.510 0.143 0.000 1.072 20 N CA 1.977 55.104 53.050 0.130 0.000 0.710 20 N CB -1.057 37.504 38.487 0.123 0.000 0.993 20 N HN 1.565 nan 8.380 nan 0.000 0.547 21 G N -1.942 106.940 108.800 0.137 0.000 2.176 21 G HA2 -0.382 3.576 3.960 -0.002 0.000 0.253 21 G HA3 -0.382 3.576 3.960 -0.002 0.000 0.253 21 G C -0.117 174.890 174.900 0.179 0.000 0.979 21 G CA 0.373 45.549 45.100 0.128 0.000 0.641 21 G HN 0.594 nan 8.290 nan 0.000 0.530 22 Y N 3.245 123.623 120.300 0.131 0.000 2.425 22 Y HA 0.552 5.101 4.550 -0.002 0.000 0.347 22 Y C 0.657 176.729 175.900 0.287 0.000 0.976 22 Y CA -0.748 57.466 58.100 0.190 0.000 1.190 22 Y CB 0.614 39.208 38.460 0.224 0.000 1.136 22 Y HN 0.246 nan 8.280 nan 0.000 0.517 23 Q N 7.019 126.715 119.800 -0.173 0.000 2.327 23 Q HA 0.290 4.629 4.340 -0.002 0.000 0.254 23 Q C -0.978 175.046 176.000 0.039 0.000 0.952 23 Q CA -0.033 55.734 55.803 -0.060 0.000 0.884 23 Q CB 1.601 30.262 28.738 -0.129 0.000 1.224 23 Q HN 0.747 nan 8.270 nan 0.000 0.422 24 F N -1.509 118.460 119.950 0.031 0.000 2.741 24 F HA 0.719 5.245 4.527 -0.002 0.000 0.313 24 F C -1.392 174.483 175.800 0.125 0.000 1.153 24 F CA -1.237 56.836 58.000 0.122 0.000 0.931 24 F CB 1.823 41.012 39.000 0.314 0.000 1.335 24 F HN 0.342 nan 8.300 nan 0.000 0.460 25 K N 1.401 121.919 120.400 0.196 0.000 2.523 25 K HA 0.771 5.090 4.320 -0.002 0.000 0.257 25 K C -2.213 174.573 176.600 0.311 0.000 0.932 25 K CA -0.384 55.961 56.287 0.097 0.000 0.812 25 K CB 2.252 34.785 32.500 0.056 0.000 1.326 25 K HN 0.995 nan 8.250 nan 0.000 0.433 26 C N 1.528 121.023 119.300 0.325 0.000 2.802 26 C HA 0.738 5.197 4.460 -0.002 0.000 0.307 26 C C -0.618 174.570 174.990 0.330 0.000 1.222 26 C CA -0.535 58.727 59.018 0.408 0.000 1.580 26 C CB 1.630 29.770 27.740 0.666 0.000 2.119 26 C HN 0.899 nan 8.230 nan 0.000 0.479 27 T N -0.432 114.282 114.554 0.266 0.000 2.906 27 T HA 0.908 5.257 4.350 -0.002 0.000 0.295 27 T C -0.465 174.334 174.700 0.165 0.000 1.061 27 T CA -0.341 61.884 62.100 0.208 0.000 1.000 27 T CB 2.017 70.969 68.868 0.141 0.000 1.103 27 T HN 1.318 nan 8.240 nan 0.000 0.486 28 G N 0.808 109.693 108.800 0.140 0.000 2.704 28 G HA2 0.671 4.629 3.960 -0.002 0.000 0.293 28 G HA3 0.671 4.629 3.960 -0.002 0.000 0.293 28 G C -1.863 173.066 174.900 0.049 0.000 1.421 28 G CA -1.070 44.068 45.100 0.063 0.000 0.870 28 G HN 1.037 nan 8.290 nan 0.000 0.492 29 E N -0.773 119.437 120.200 0.016 0.000 2.343 29 E HA 0.795 5.143 4.350 -0.002 0.000 0.278 29 E C -0.066 176.524 176.600 -0.017 0.000 0.910 29 E CA -0.596 55.804 56.400 0.001 0.000 0.757 29 E CB 1.802 31.512 29.700 0.016 0.000 1.218 29 E HN 1.162 nan 8.360 nan 0.000 0.435 30 G N 1.043 109.822 108.800 -0.035 0.000 2.706 30 G HA2 0.694 4.653 3.960 -0.002 0.000 0.307 30 G HA3 0.694 4.653 3.960 -0.002 0.000 0.307 30 G C -1.647 173.224 174.900 -0.048 0.000 1.307 30 G CA -0.203 44.865 45.100 -0.052 0.000 0.790 30 G HN 0.875 nan 8.290 nan 0.000 0.503 31 D N -2.545 117.810 120.400 -0.075 0.000 2.653 31 D HA 0.697 5.335 4.640 -0.002 0.000 0.258 31 D C -0.053 176.200 176.300 -0.079 0.000 1.252 31 D CA -0.012 53.977 54.000 -0.019 0.000 0.777 31 D CB 1.345 42.163 40.800 0.030 0.000 1.339 31 D HN 1.291 nan 8.370 nan 0.000 0.422 32 G N -0.753 108.104 108.800 0.096 0.000 2.489 32 G HA2 0.394 4.352 3.960 -0.002 0.000 0.305 32 G HA3 0.394 4.352 3.960 -0.002 0.000 0.305 32 G C -1.809 173.299 174.900 0.346 0.000 1.311 32 G CA -1.033 44.140 45.100 0.123 0.000 0.813 32 G HN 0.475 nan 8.290 nan 0.000 0.480 33 N N 1.297 120.179 118.700 0.304 0.000 2.626 33 N HA 0.286 5.025 4.740 -0.002 0.000 0.242 33 N C -2.053 173.592 175.510 0.226 0.000 1.005 33 N CA -1.197 51.992 53.050 0.233 0.000 0.905 33 N CB 2.659 41.235 38.487 0.147 0.000 1.128 33 N HN 0.035 nan 8.380 nan 0.000 0.512 34 P HA -0.155 nan 4.420 nan 0.000 0.217 34 P C 0.664 177.799 177.300 -0.275 0.000 1.151 34 P CA 1.523 64.430 63.100 -0.322 0.000 0.849 34 P CB 0.093 31.382 31.700 -0.684 0.000 0.787 35 Y N -2.710 117.602 120.300 0.020 0.000 2.517 35 Y HA 0.078 4.626 4.550 -0.003 0.000 0.281 35 Y C 2.169 178.101 175.900 0.054 0.000 1.125 35 Y CA 0.454 58.578 58.100 0.040 0.000 1.283 35 Y CB -0.545 37.928 38.460 0.021 0.000 1.042 35 Y HN -0.111 nan 8.280 nan 0.000 0.547 36 M N -1.083 118.616 119.600 0.165 0.000 2.509 36 M HA 0.316 4.795 4.480 -0.002 0.000 0.250 36 M C 1.511 177.832 176.300 0.035 0.000 1.132 36 M CA 0.700 56.059 55.300 0.098 0.000 1.080 36 M CB -0.877 31.764 32.600 0.068 0.000 1.408 36 M HN 0.351 nan 8.290 nan 0.000 0.484 37 G N 2.266 111.099 108.800 0.055 0.000 2.176 37 G HA2 -0.219 3.739 3.960 -0.002 0.000 0.252 37 G HA3 -0.219 3.739 3.960 -0.002 0.000 0.252 37 G C 0.223 175.086 174.900 -0.062 0.000 1.024 37 G CA 0.671 45.800 45.100 0.048 0.000 0.755 37 G HN 0.580 nan 8.290 nan 0.000 0.507 38 T N -2.584 111.921 114.554 -0.081 0.000 2.887 38 T HA 0.798 5.147 4.350 -0.002 0.000 0.288 38 T C -0.601 173.985 174.700 -0.190 0.000 1.021 38 T CA 0.143 62.113 62.100 -0.217 0.000 1.000 38 T CB 2.502 71.251 68.868 -0.199 0.000 1.034 38 T HN 1.364 nan 8.240 nan 0.000 0.467 39 Q N 0.228 119.759 119.800 -0.447 0.000 2.527 39 Q HA 0.635 4.974 4.340 -0.002 0.000 0.280 39 Q C -1.782 173.961 176.000 -0.428 0.000 0.977 39 Q CA -1.066 54.454 55.803 -0.472 0.000 0.837 39 Q CB 1.648 29.917 28.738 -0.780 0.000 1.454 39 Q HN 0.611 nan 8.270 nan 0.000 0.387 40 T N 2.082 116.492 114.554 -0.240 0.000 2.893 40 T HA 0.687 5.035 4.350 -0.002 0.000 0.293 40 T C -1.054 173.578 174.700 -0.113 0.000 1.027 40 T CA -0.656 61.384 62.100 -0.100 0.000 0.988 40 T CB 1.475 70.360 68.868 0.028 0.000 1.043 40 T HN 0.638 nan 8.240 nan 0.000 0.461 41 M N 2.402 121.947 119.600 -0.092 0.000 2.326 41 M HA 0.532 5.011 4.480 -0.002 0.000 0.292 41 M C -1.469 174.743 176.300 -0.146 0.000 1.081 41 M CA -0.684 54.557 55.300 -0.098 0.000 0.919 41 M CB 1.995 34.550 32.600 -0.074 0.000 1.634 41 M HN 0.475 nan 8.290 nan 0.000 0.451 42 R N 4.483 124.905 120.500 -0.129 0.000 2.255 42 R HA 0.661 4.999 4.340 -0.002 0.000 0.326 42 R C -1.324 174.846 176.300 -0.217 0.000 0.986 42 R CA -0.249 55.729 56.100 -0.204 0.000 0.847 42 R CB 1.106 31.421 30.300 0.025 0.000 1.111 42 R HN 0.601 nan 8.270 nan 0.000 0.452 43 I N 2.514 122.831 120.570 -0.422 0.000 2.530 43 I HA 0.376 4.544 4.170 -0.002 0.000 0.297 43 I C -0.258 175.763 176.117 -0.159 0.000 1.011 43 I CA -0.720 60.404 61.300 -0.294 0.000 1.107 43 I CB 1.922 39.647 38.000 -0.459 0.000 1.285 43 I HN 0.299 nan 8.210 nan 0.000 0.436 44 K N 4.551 124.986 120.400 0.058 0.000 2.324 44 K HA 0.592 4.910 4.320 -0.002 0.000 0.253 44 K C -1.289 175.434 176.600 0.204 0.000 0.932 44 K CA -0.880 55.504 56.287 0.161 0.000 0.799 44 K CB 2.810 35.426 32.500 0.193 0.000 1.154 44 K HN 0.231 nan 8.250 nan 0.000 0.425 45 V N 3.878 123.918 119.914 0.209 0.000 2.353 45 V HA -0.002 4.117 4.120 -0.002 0.000 0.264 45 V C 1.128 177.343 176.094 0.201 0.000 1.049 45 V CA -0.190 62.267 62.300 0.261 0.000 0.896 45 V CB 0.735 32.698 31.823 0.233 0.000 1.025 45 V HN 0.749 nan 8.190 nan 0.000 0.475 46 V N 1.498 121.533 119.914 0.203 0.000 3.354 46 V HA 0.369 4.488 4.120 -0.002 0.000 0.258 46 V C 0.600 176.773 176.094 0.132 0.000 1.159 46 V CA 0.656 63.043 62.300 0.146 0.000 1.125 46 V CB -0.208 31.690 31.823 0.125 0.000 0.774 46 V HN 0.790 nan 8.190 nan 0.000 0.464 47 E N -0.379 119.922 120.200 0.169 0.000 2.290 47 E HA 0.559 4.908 4.350 -0.002 0.000 0.274 47 E C 0.459 177.185 176.600 0.209 0.000 0.889 47 E CA -0.136 56.349 56.400 0.142 0.000 0.760 47 E CB 1.748 31.506 29.700 0.096 0.000 1.206 47 E HN 0.329 nan 8.360 nan 0.000 0.419 48 G N 2.202 111.108 108.800 0.176 0.000 2.176 48 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.253 48 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.253 48 G C 0.496 175.590 174.900 0.324 0.000 0.979 48 G CA -0.183 45.076 45.100 0.265 0.000 0.641 48 G HN 0.727 nan 8.290 nan 0.000 0.530 49 G N 0.675 109.594 108.800 0.199 0.000 2.503 49 G HA2 0.621 4.579 3.960 -0.002 0.000 0.257 49 G HA3 0.621 4.579 3.960 -0.002 0.000 0.257 49 G C -1.345 173.603 174.900 0.080 0.000 1.214 49 G CA -0.293 44.875 45.100 0.113 0.000 0.839 49 G HN 0.320 nan 8.290 nan 0.000 0.559 50 P HA 0.214 nan 4.420 nan 0.000 0.276 50 P C 0.065 177.290 177.300 -0.124 0.000 1.230 50 P CA -0.362 62.713 63.100 -0.043 0.000 0.776 50 P CB 1.131 32.795 31.700 -0.059 0.000 0.888 51 L N 5.212 126.289 121.223 -0.244 0.000 2.485 51 L HA 0.086 4.425 4.340 -0.002 0.000 0.275 51 L C -0.966 175.548 176.870 -0.593 0.000 1.207 51 L CA -1.285 53.221 54.840 -0.556 0.000 0.855 51 L CB -0.013 41.406 42.059 -1.066 0.000 1.114 51 L HN 0.318 nan 8.230 nan 0.000 0.485 52 P HA 0.026 nan 4.420 nan 0.000 0.253 52 P C -0.598 176.560 177.300 -0.236 0.000 1.260 52 P CA 0.446 63.300 63.100 -0.410 0.000 0.800 52 P CB -0.082 31.330 31.700 -0.481 0.000 1.162 53 F N -2.018 117.763 119.950 -0.282 0.000 2.629 53 F HA 0.812 5.338 4.527 -0.002 0.000 0.316 53 F C -0.523 175.139 175.800 -0.229 0.000 1.081 53 F CA -2.456 55.379 58.000 -0.275 0.000 0.954 53 F CB 0.448 39.229 39.000 -0.365 0.000 1.337 53 F HN -0.233 nan 8.300 nan 0.000 0.474 54 A N 1.796 124.621 122.820 0.008 0.000 2.492 54 A HA 0.188 4.507 4.320 -0.002 0.000 0.254 54 A C 0.543 178.168 177.584 0.068 0.000 1.091 54 A CA -0.255 51.770 52.037 -0.020 0.000 0.768 54 A CB -0.638 18.331 19.000 -0.052 0.000 1.028 54 A HN 0.975 nan 8.150 nan 0.000 0.498 55 F N 1.819 121.710 119.950 -0.099 0.000 2.250 55 F HA -0.194 4.333 4.527 -0.000 0.000 0.301 55 F C 1.534 177.384 175.800 0.083 0.000 1.077 55 F CA 2.134 60.123 58.000 -0.017 0.000 1.348 55 F CB 0.140 39.111 39.000 -0.047 0.000 1.040 55 F HN 0.713 nan 8.300 nan 0.000 0.509 56 D N 0.867 121.402 120.400 0.225 0.000 2.190 56 D HA -0.238 4.401 4.640 -0.002 0.000 0.200 56 D C 2.223 178.721 176.300 0.329 0.000 0.992 56 D CA 1.880 56.023 54.000 0.238 0.000 0.854 56 D CB -0.524 40.220 40.800 -0.094 0.000 0.936 56 D HN 0.599 nan 8.370 nan 0.000 0.462 57 I N -2.303 118.304 120.570 0.062 0.000 3.001 57 I HA -0.087 4.082 4.170 -0.002 0.000 0.268 57 I C 1.646 177.457 176.117 -0.510 0.000 1.267 57 I CA 0.794 62.026 61.300 -0.114 0.000 1.472 57 I CB -0.195 37.548 38.000 -0.428 0.000 1.089 57 I HN -0.097 nan 8.210 nan 0.000 0.468 58 L N 0.743 121.755 121.223 -0.353 0.000 2.513 58 L HA 0.318 4.656 4.340 -0.002 0.000 0.222 58 L C 2.909 179.723 176.870 -0.093 0.000 1.096 58 L CA 0.523 55.146 54.840 -0.362 0.000 0.857 58 L CB -0.515 41.296 42.059 -0.415 0.000 1.026 58 L HN 0.253 nan 8.230 nan 0.000 0.469 59 A N 1.290 124.179 122.820 0.115 0.000 1.884 59 A HA -0.302 4.017 4.320 -0.002 0.000 0.219 59 A C 2.376 180.048 177.584 0.145 0.000 1.197 59 A CA 2.810 55.030 52.037 0.305 0.000 0.637 59 A CB -1.159 18.094 19.000 0.422 0.000 0.827 59 A HN 0.498 nan 8.150 nan 0.000 0.450 60 T N -3.572 110.920 114.554 -0.104 0.000 3.163 60 T HA 0.074 4.423 4.350 -0.002 0.000 0.260 60 T C 1.509 176.115 174.700 -0.158 0.000 1.156 60 T CA 1.398 63.351 62.100 -0.246 0.000 1.072 60 T CB -0.140 68.406 68.868 -0.537 0.000 0.937 60 T HN 0.253 nan 8.240 nan 0.000 0.528 61 S N 0.035 115.722 115.700 -0.021 0.000 2.503 61 S HA 0.371 4.840 4.470 -0.002 0.000 0.217 61 S C 0.195 174.838 174.600 0.073 0.000 0.999 61 S CA -0.378 57.900 58.200 0.129 0.000 0.914 61 S CB -0.151 63.097 63.200 0.080 0.000 0.782 61 S HN 0.535 nan 8.310 nan 0.000 0.520 67 K N 0.495 120.868 120.400 -0.045 0.000 2.280 67 K HA -0.008 4.310 4.320 -0.002 0.000 0.202 67 K C 1.604 178.056 176.600 -0.247 0.000 1.047 67 K CA 1.219 57.207 56.287 -0.500 0.000 0.942 67 K CB -0.873 30.632 32.500 -1.658 0.000 0.739 67 K HN 0.527 nan 8.250 nan 0.000 0.457 68 T N 0.866 115.537 114.554 0.195 0.000 3.007 68 T HA -0.030 4.319 4.350 -0.002 0.000 0.270 68 T C 0.367 174.967 174.700 -0.168 0.000 1.107 68 T CA 0.620 62.793 62.100 0.122 0.000 1.118 68 T CB -0.210 68.764 68.868 0.177 0.000 0.889 68 T HN 0.069 nan 8.240 nan 0.000 0.506 69 F N 1.695 121.663 119.950 0.031 0.000 2.640 69 F HA 0.488 5.014 4.527 -0.001 0.000 0.331 69 F C 0.035 175.814 175.800 -0.034 0.000 1.200 69 F CA -1.008 56.982 58.000 -0.016 0.000 1.278 69 F CB -0.432 38.565 39.000 -0.006 0.000 1.571 69 F HN -0.001 nan 8.300 nan 0.000 0.576 70 I N 1.313 121.937 120.570 0.089 0.000 2.466 70 I HA 0.231 4.400 4.170 -0.002 0.000 0.289 70 I C -0.163 175.995 176.117 0.068 0.000 1.026 70 I CA -1.048 60.274 61.300 0.036 0.000 1.078 70 I CB 2.123 40.109 38.000 -0.023 0.000 1.249 70 I HN 0.106 nan 8.210 nan 0.000 0.429 71 K N 5.610 126.023 120.400 0.022 0.000 2.349 71 K HA 0.243 4.561 4.320 -0.002 0.000 0.288 71 K C -0.924 175.659 176.600 -0.027 0.000 1.058 71 K CA -0.240 56.087 56.287 0.067 0.000 0.953 71 K CB 0.378 32.930 32.500 0.086 0.000 0.997 71 K HN 0.515 nan 8.250 nan 0.000 0.477 72 H N 2.125 121.195 119.070 0.000 0.000 2.597 72 H HA 0.142 4.696 4.556 -0.002 0.000 0.303 72 H C 0.075 175.383 175.328 -0.033 0.000 1.057 72 H CA -0.123 55.898 56.048 -0.046 0.000 1.261 72 H CB 1.274 30.998 29.762 -0.063 0.000 1.397 72 H HN 0.730 nan 8.280 nan 0.000 0.461 73 T N 0.860 115.404 114.554 -0.018 0.000 2.884 73 T HA 0.362 4.711 4.350 -0.002 0.000 0.277 73 T C 0.362 175.064 174.700 0.002 0.000 0.976 73 T CA -1.071 61.031 62.100 0.003 0.000 0.956 73 T CB 1.231 70.094 68.868 -0.008 0.000 1.113 73 T HN 0.488 nan 8.240 nan 0.000 0.554 74 K N -0.086 120.357 120.400 0.073 0.000 2.179 74 K HA -0.189 4.130 4.320 -0.002 0.000 0.144 74 K C 0.831 177.523 176.600 0.153 0.000 1.469 74 K CA 1.622 58.008 56.287 0.166 0.000 0.623 74 K CB -1.880 30.843 32.500 0.372 0.000 0.552 74 K HN 1.204 nan 8.250 nan 0.000 0.958 75 G N 1.243 110.203 108.800 0.267 0.000 3.964 75 G HA2 0.520 4.479 3.960 -0.002 0.000 0.289 75 G HA3 0.520 4.479 3.960 -0.002 0.000 0.289 75 G C 0.006 175.005 174.900 0.165 0.000 1.176 75 G CA -0.412 44.801 45.100 0.189 0.000 1.553 75 G HN 0.241 nan 8.290 nan 0.000 0.588 76 I N 1.671 122.255 120.570 0.023 0.000 2.390 76 I HA 0.248 4.416 4.170 -0.002 0.000 0.283 76 I C -2.309 173.765 176.117 -0.071 0.000 1.016 76 I CA -2.206 59.037 61.300 -0.095 0.000 1.151 76 I CB 2.402 40.201 38.000 -0.335 0.000 1.293 76 I HN 0.058 nan 8.210 nan 0.000 0.458 77 P HA -0.028 nan 4.420 nan 0.000 0.267 77 P C -0.588 176.521 177.300 -0.317 0.000 1.200 77 P CA -0.081 62.904 63.100 -0.191 0.000 0.772 77 P CB 0.612 32.209 31.700 -0.172 0.000 0.855 78 D N 2.138 122.249 120.400 -0.482 0.000 2.456 78 D HA 0.054 4.692 4.640 -0.002 0.000 0.219 78 D C 0.747 176.801 176.300 -0.410 0.000 1.126 78 D CA -0.377 53.208 54.000 -0.691 0.000 0.890 78 D CB -0.184 40.199 40.800 -0.695 0.000 1.025 78 D HN 0.213 nan 8.370 nan 0.000 0.511 79 F N 3.289 122.940 119.950 -0.499 0.000 2.154 79 F HA -0.234 4.291 4.527 -0.003 0.000 0.301 79 F C 1.108 176.577 175.800 -0.552 0.000 1.087 79 F CA 1.669 59.370 58.000 -0.498 0.000 1.274 79 F CB -0.043 38.506 39.000 -0.752 0.000 1.009 79 F HN 0.307 nan 8.300 nan 0.000 0.485 80 F N 0.163 120.042 119.950 -0.118 0.000 2.179 80 F HA 0.009 4.535 4.527 -0.002 0.000 0.292 80 F C 2.291 178.087 175.800 -0.007 0.000 1.089 80 F CA 1.000 58.828 58.000 -0.286 0.000 1.295 80 F CB -0.828 37.952 39.000 -0.366 0.000 1.041 80 F HN -0.294 nan 8.300 nan 0.000 0.487 81 K N 0.294 120.789 120.400 0.160 0.000 2.148 81 K HA -0.159 4.160 4.320 -0.002 0.000 0.204 81 K C 1.888 178.587 176.600 0.164 0.000 1.050 81 K CA 1.173 57.588 56.287 0.214 0.000 0.942 81 K CB -0.311 32.188 32.500 -0.002 0.000 0.724 81 K HN 0.392 nan 8.250 nan 0.000 0.446 82 Q N 0.012 119.776 119.800 -0.061 0.000 2.369 82 Q HA -0.017 4.321 4.340 -0.002 0.000 0.206 82 Q C 1.683 177.711 176.000 0.045 0.000 0.963 82 Q CA 0.727 56.456 55.803 -0.124 0.000 0.894 82 Q CB 0.228 28.624 28.738 -0.569 0.000 0.965 82 Q HN 0.141 nan 8.270 nan 0.000 0.475 83 S N 0.028 115.734 115.700 0.010 0.000 2.489 83 S HA 0.022 4.491 4.470 -0.002 0.000 0.228 83 S C 0.191 174.692 174.600 -0.166 0.000 0.995 83 S CA 0.323 58.468 58.200 -0.091 0.000 0.934 83 S CB 0.049 63.132 63.200 -0.194 0.000 0.771 83 S HN 0.172 nan 8.310 nan 0.000 0.522 84 F N 1.978 122.008 119.950 0.132 0.000 2.380 84 F HA 0.271 4.797 4.527 -0.002 0.000 0.325 84 F C -1.022 174.817 175.800 0.067 0.000 1.136 84 F CA -2.156 55.906 58.000 0.102 0.000 1.171 84 F CB 0.289 39.347 39.000 0.097 0.000 1.230 84 F HN -0.088 nan 8.300 nan 0.000 0.554 85 P HA -0.088 nan 4.420 nan 0.000 0.225 85 P C 0.759 178.184 177.300 0.207 0.000 1.156 85 P CA 1.180 64.449 63.100 0.282 0.000 0.787 85 P CB 0.223 32.017 31.700 0.156 0.000 0.802 86 E N 0.363 120.612 120.200 0.080 0.000 2.070 86 E HA 0.034 4.383 4.350 -0.002 0.000 0.197 86 E C 1.436 178.002 176.600 -0.057 0.000 1.004 86 E CA 1.723 58.128 56.400 0.009 0.000 0.805 86 E CB -0.846 28.842 29.700 -0.021 0.000 0.744 86 E HN 0.374 nan 8.360 nan 0.000 0.451 87 G N -0.933 107.722 108.800 -0.242 0.000 2.548 87 G HA2 0.020 3.979 3.960 -0.002 0.000 0.208 87 G HA3 0.020 3.979 3.960 -0.002 0.000 0.208 87 G C -0.578 174.225 174.900 -0.162 0.000 1.308 87 G CA -0.515 44.316 45.100 -0.449 0.000 0.924 87 G HN 0.438 nan 8.290 nan 0.000 0.540 88 F N -2.509 117.370 119.950 -0.118 0.000 2.779 88 F HA 0.899 5.425 4.527 -0.003 0.000 0.316 88 F C -0.049 175.830 175.800 0.132 0.000 1.164 88 F CA -0.234 57.788 58.000 0.037 0.000 0.924 88 F CB 1.335 40.431 39.000 0.160 0.000 1.348 88 F HN 1.392 nan 8.300 nan 0.000 0.467 89 T N -1.399 113.428 114.554 0.455 0.000 2.901 89 T HA 0.726 5.075 4.350 -0.002 0.000 0.293 89 T C -1.698 173.312 174.700 0.517 0.000 1.084 89 T CA -0.611 61.652 62.100 0.272 0.000 1.008 89 T CB 2.341 71.250 68.868 0.068 0.000 1.170 89 T HN 1.380 nan 8.240 nan 0.000 0.509 90 W N 1.435 122.851 121.300 0.193 0.000 3.138 90 W HA 0.693 5.351 4.660 -0.002 0.000 0.331 90 W C -1.349 175.112 176.519 -0.095 0.000 1.166 90 W CA -0.971 56.408 57.345 0.057 0.000 1.212 90 W CB 1.152 30.695 29.460 0.139 0.000 1.399 90 W HN 1.039 nan 8.180 nan 0.000 0.514 91 E N 3.206 123.480 120.200 0.124 0.000 2.248 91 E HA 0.764 5.113 4.350 -0.002 0.000 0.267 91 E C -1.488 175.146 176.600 0.056 0.000 0.877 91 E CA -1.112 55.283 56.400 -0.009 0.000 0.759 91 E CB 3.486 33.141 29.700 -0.075 0.000 1.182 91 E HN 0.588 nan 8.360 nan 0.000 0.418 92 R N 1.570 122.108 120.500 0.063 0.000 2.680 92 R HA 0.529 4.868 4.340 -0.002 0.000 0.269 92 R C -2.168 174.139 176.300 0.011 0.000 1.026 92 R CA -0.851 55.277 56.100 0.046 0.000 0.889 92 R CB 2.622 32.988 30.300 0.110 0.000 1.241 92 R HN 0.444 nan 8.270 nan 0.000 0.463 93 V N 2.811 122.741 119.914 0.026 0.000 2.482 93 V HA 0.517 4.636 4.120 -0.002 0.000 0.295 93 V C -1.308 174.854 176.094 0.113 0.000 1.026 93 V CA -0.110 62.219 62.300 0.049 0.000 0.856 93 V CB 2.031 33.871 31.823 0.029 0.000 1.001 93 V HN 0.858 nan 8.190 nan 0.000 0.424 94 T N 7.571 122.211 114.554 0.143 0.000 2.758 94 T HA 0.493 4.842 4.350 -0.002 0.000 0.285 94 T C -0.333 174.454 174.700 0.144 0.000 0.981 94 T CA -0.286 61.908 62.100 0.155 0.000 0.965 94 T CB 0.872 69.812 68.868 0.119 0.000 0.927 94 T HN 0.742 nan 8.240 nan 0.000 0.448 95 R N 2.799 123.332 120.500 0.056 0.000 2.310 95 R HA 0.409 4.748 4.340 -0.002 0.000 0.324 95 R C -1.201 175.094 176.300 -0.008 0.000 0.955 95 R CA -0.585 55.556 56.100 0.068 0.000 0.830 95 R CB 0.571 30.918 30.300 0.078 0.000 1.154 95 R HN 0.554 nan 8.270 nan 0.000 0.458 96 Y N 1.809 122.129 120.300 0.034 0.000 2.301 96 Y HA 0.010 4.559 4.550 -0.003 0.000 0.325 96 Y C 1.579 177.542 175.900 0.104 0.000 1.203 96 Y CA -0.099 58.047 58.100 0.076 0.000 1.255 96 Y CB 1.373 39.864 38.460 0.051 0.000 1.232 96 Y HN 0.661 nan 8.280 nan 0.000 0.501 97 E N -0.194 120.201 120.200 0.324 0.000 2.265 97 E HA -0.212 4.137 4.350 -0.002 0.000 0.196 97 E C 0.231 176.937 176.600 0.177 0.000 0.996 97 E CA 1.574 58.136 56.400 0.269 0.000 0.832 97 E CB -0.151 29.733 29.700 0.308 0.000 0.756 97 E HN 0.742 nan 8.360 nan 0.000 0.491 98 D N -0.686 119.820 120.400 0.176 0.000 2.388 98 D HA 0.150 4.789 4.640 -0.002 0.000 0.221 98 D C 1.239 177.562 176.300 0.038 0.000 1.133 98 D CA 0.325 54.386 54.000 0.101 0.000 0.831 98 D CB 0.632 41.494 40.800 0.102 0.000 0.962 98 D HN 0.333 nan 8.370 nan 0.000 0.502 99 G N -0.648 108.166 108.800 0.022 0.000 2.284 99 G HA2 -0.160 3.798 3.960 -0.002 0.000 0.216 99 G HA3 -0.160 3.798 3.960 -0.002 0.000 0.216 99 G C 0.735 175.517 174.900 -0.197 0.000 1.009 99 G CA -0.166 44.904 45.100 -0.050 0.000 0.625 99 G HN 0.756 nan 8.290 nan 0.000 0.501 100 G N -0.121 108.428 108.800 -0.418 0.000 2.380 100 G HA2 0.544 4.502 3.960 -0.002 0.000 0.242 100 G HA3 0.544 4.502 3.960 -0.002 0.000 0.242 100 G C -0.316 174.207 174.900 -0.630 0.000 1.298 100 G CA 0.695 45.058 45.100 -1.227 0.000 0.878 100 G HN 1.115 nan 8.290 nan 0.000 0.542 101 V N 2.686 122.299 119.914 -0.501 0.000 2.638 101 V HA 0.489 4.608 4.120 -0.002 0.000 0.306 101 V C -1.090 175.156 176.094 0.254 0.000 1.052 101 V CA -0.694 61.606 62.300 -0.001 0.000 0.885 101 V CB 1.771 33.594 31.823 -0.000 0.000 0.999 101 V HN 0.673 nan 8.190 nan 0.000 0.424 102 F N 3.358 123.440 119.950 0.220 0.000 2.445 102 F HA 0.672 5.198 4.527 -0.001 0.000 0.348 102 F C 0.251 176.105 175.800 0.089 0.000 1.125 102 F CA -0.004 58.132 58.000 0.227 0.000 0.983 102 F CB 1.694 40.898 39.000 0.340 0.000 1.198 102 F HN 0.483 nan 8.300 nan 0.000 0.436 103 T N 5.375 119.749 114.554 -0.300 0.000 2.855 103 T HA 0.748 5.097 4.350 -0.002 0.000 0.281 103 T C -0.952 173.498 174.700 -0.417 0.000 1.007 103 T CA -0.621 61.330 62.100 -0.247 0.000 1.009 103 T CB 1.799 70.570 68.868 -0.163 0.000 0.983 103 T HN 0.312 nan 8.240 nan 0.000 0.455 104 V N 3.053 122.808 119.914 -0.264 0.000 2.888 104 V HA 0.665 4.784 4.120 -0.002 0.000 0.309 104 V C -0.901 174.966 176.094 -0.377 0.000 1.114 104 V CA -0.963 61.134 62.300 -0.338 0.000 0.940 104 V CB 2.097 33.785 31.823 -0.225 0.000 1.021 104 V HN 0.853 nan 8.190 nan 0.000 0.426 105 M N 4.201 123.515 119.600 -0.476 0.000 2.142 105 M HA 0.537 5.016 4.480 -0.002 0.000 0.299 105 M C -1.097 174.807 176.300 -0.660 0.000 0.960 105 M CA -0.014 54.998 55.300 -0.481 0.000 0.920 105 M CB 1.577 33.982 32.600 -0.324 0.000 1.541 105 M HN 0.751 nan 8.290 nan 0.000 0.429 106 Q N 2.869 122.124 119.800 -0.908 0.000 2.365 106 Q HA 0.426 4.765 4.340 -0.002 0.000 0.269 106 Q C -1.781 173.885 176.000 -0.556 0.000 1.061 106 Q CA -0.316 54.923 55.803 -0.940 0.000 0.816 106 Q CB 2.203 29.858 28.738 -1.806 0.000 1.325 106 Q HN 0.883 nan 8.270 nan 0.000 0.446 107 D N 0.897 121.108 120.400 -0.315 0.000 2.391 107 D HA 0.398 5.037 4.640 -0.002 0.000 0.245 107 D C -1.367 174.871 176.300 -0.103 0.000 1.069 107 D CA -0.120 53.783 54.000 -0.160 0.000 0.831 107 D CB 1.477 42.241 40.800 -0.060 0.000 1.204 107 D HN 0.238 nan 8.370 nan 0.000 0.503 108 T N 2.348 116.770 114.554 -0.220 0.000 2.770 108 T HA 0.577 4.926 4.350 -0.002 0.000 0.283 108 T C -0.653 173.970 174.700 -0.128 0.000 0.988 108 T CA -0.664 61.305 62.100 -0.218 0.000 0.957 108 T CB 1.099 69.471 68.868 -0.827 0.000 0.930 108 T HN 0.435 nan 8.240 nan 0.000 0.443 109 S N 2.792 118.560 115.700 0.114 0.000 2.667 109 S HA 0.831 5.299 4.470 -0.002 0.000 0.292 109 S C -1.379 173.384 174.600 0.272 0.000 1.126 109 S CA -1.018 57.280 58.200 0.163 0.000 0.881 109 S CB 1.608 64.861 63.200 0.089 0.000 1.132 109 S HN 0.444 nan 8.310 nan 0.000 0.492 110 L N 1.396 122.780 121.223 0.268 0.000 2.342 110 L HA 0.754 5.092 4.340 -0.002 0.000 0.276 110 L C -0.992 175.928 176.870 0.082 0.000 0.997 110 L CA -0.261 54.669 54.840 0.150 0.000 0.838 110 L CB 1.187 43.331 42.059 0.140 0.000 1.224 110 L HN 0.926 nan 8.230 nan 0.000 0.416 111 E N 3.604 123.827 120.200 0.037 0.000 2.182 111 E HA 0.405 4.754 4.350 -0.002 0.000 0.258 111 E C -0.959 175.645 176.600 0.006 0.000 0.879 111 E CA -0.134 56.280 56.400 0.023 0.000 0.754 111 E CB 0.663 30.374 29.700 0.018 0.000 1.162 111 E HN 0.546 nan 8.360 nan 0.000 0.419 112 D N 4.035 124.440 120.400 0.007 0.000 2.689 112 D HA -0.210 4.429 4.640 -0.002 0.000 0.237 112 D C 0.764 177.059 176.300 -0.009 0.000 1.148 112 D CA 1.583 55.583 54.000 0.000 0.000 0.656 112 D CB -1.197 39.603 40.800 0.000 0.000 1.050 112 D HN 0.927 nan 8.370 nan 0.000 0.426 113 G N -1.030 107.759 108.800 -0.018 0.000 2.189 113 G HA2 -0.371 3.588 3.960 -0.002 0.000 0.267 113 G HA3 -0.371 3.588 3.960 -0.002 0.000 0.267 113 G C 0.565 175.439 174.900 -0.043 0.000 0.975 113 G CA 0.573 45.653 45.100 -0.034 0.000 0.644 113 G HN 0.898 nan 8.290 nan 0.000 0.537 114 C N 1.225 120.505 119.300 -0.035 0.000 2.351 114 C HA 0.769 5.227 4.460 -0.002 0.000 0.326 114 C C 0.896 175.857 174.990 -0.047 0.000 1.272 114 C CA -1.351 57.645 59.018 -0.036 0.000 1.650 114 C CB 0.063 27.787 27.740 -0.027 0.000 2.257 114 C HN 0.424 nan 8.230 nan 0.000 0.505 115 L N 5.966 127.152 121.223 -0.062 0.000 2.367 115 L HA 0.452 4.791 4.340 -0.002 0.000 0.275 115 L C -0.156 176.613 176.870 -0.168 0.000 1.129 115 L CA 0.038 54.846 54.840 -0.054 0.000 0.839 115 L CB 0.982 43.053 42.059 0.021 0.000 1.133 115 L HN 0.448 nan 8.230 nan 0.000 0.453 116 V N 3.660 123.551 119.914 -0.038 0.000 2.487 116 V HA 0.402 4.521 4.120 -0.002 0.000 0.298 116 V C -0.824 175.387 176.094 0.194 0.000 1.028 116 V CA -0.701 61.584 62.300 -0.026 0.000 0.860 116 V CB 1.380 33.218 31.823 0.025 0.000 0.991 116 V HN 0.338 nan 8.190 nan 0.000 0.427 117 Y N 2.907 123.275 120.300 0.112 0.000 2.393 117 Y HA 0.678 5.226 4.550 -0.003 0.000 0.341 117 Y C -0.095 175.890 175.900 0.142 0.000 0.988 117 Y CA -1.570 56.599 58.100 0.116 0.000 1.078 117 Y CB 1.483 40.045 38.460 0.171 0.000 1.203 117 Y HN 0.719 nan 8.280 nan 0.000 0.453 118 H N 1.568 120.704 119.070 0.109 0.000 2.906 118 H HA 0.783 5.338 4.556 -0.002 0.000 0.324 118 H C -1.558 173.705 175.328 -0.108 0.000 0.973 118 H CA -1.029 55.022 56.048 0.005 0.000 1.321 118 H CB 1.038 30.783 29.762 -0.028 0.000 1.535 118 H HN 0.772 nan 8.280 nan 0.000 0.518 119 A N 5.500 128.162 122.820 -0.263 0.000 2.318 119 A HA 0.517 4.835 4.320 -0.002 0.000 0.317 119 A C -0.680 176.603 177.584 -0.502 0.000 1.159 119 A CA -0.912 50.869 52.037 -0.427 0.000 0.799 119 A CB 0.621 19.442 19.000 -0.298 0.000 1.194 119 A HN 0.658 nan 8.150 nan 0.000 0.479 120 K N 2.330 122.405 120.400 -0.542 0.000 2.316 120 K HA 0.487 4.806 4.320 -0.002 0.000 0.267 120 K C -0.504 175.856 176.600 -0.400 0.000 1.025 120 K CA -0.466 55.553 56.287 -0.447 0.000 0.896 120 K CB 1.653 33.904 32.500 -0.415 0.000 1.124 120 K HN 0.630 nan 8.250 nan 0.000 0.451 121 V N -0.248 119.441 119.914 -0.375 0.000 2.815 121 V HA 0.687 4.806 4.120 -0.002 0.000 0.314 121 V C -0.539 175.300 176.094 -0.424 0.000 1.064 121 V CA -0.372 61.645 62.300 -0.471 0.000 0.952 121 V CB 2.000 33.578 31.823 -0.409 0.000 1.020 121 V HN 0.643 nan 8.190 nan 0.000 0.439 122 T N 3.294 117.516 114.554 -0.553 0.000 3.050 122 T HA 0.674 5.022 4.350 -0.002 0.000 0.310 122 T C -0.006 174.514 174.700 -0.300 0.000 0.978 122 T CA 0.011 61.922 62.100 -0.315 0.000 1.013 122 T CB 1.029 69.772 68.868 -0.208 0.000 1.000 122 T HN 1.333 nan 8.240 nan 0.000 0.447 123 G N 1.798 110.563 108.800 -0.057 0.000 2.372 123 G HA2 0.693 4.652 3.960 -0.002 0.000 0.323 123 G HA3 0.693 4.652 3.960 -0.002 0.000 0.323 123 G C -0.344 174.719 174.900 0.272 0.000 1.152 123 G CA -0.743 44.533 45.100 0.294 0.000 0.906 123 G HN 0.901 nan 8.290 nan 0.000 0.460 124 V N 0.181 120.268 119.914 0.289 0.000 3.007 124 V HA 0.653 4.772 4.120 -0.002 0.000 0.311 124 V C 0.238 176.365 176.094 0.055 0.000 1.120 124 V CA -1.171 61.221 62.300 0.152 0.000 0.980 124 V CB 1.885 33.740 31.823 0.053 0.000 1.033 124 V HN 0.744 nan 8.190 nan 0.000 0.429 125 N N -0.143 118.592 118.700 0.058 0.000 2.741 125 N HA -0.207 4.532 4.740 -0.002 0.000 0.251 125 N C -0.531 174.938 175.510 -0.069 0.000 1.112 125 N CA 1.324 54.366 53.050 -0.013 0.000 0.750 125 N CB -1.729 36.723 38.487 -0.058 0.000 1.119 125 N HN 0.792 nan 8.380 nan 0.000 0.561 126 F N 1.977 121.918 119.950 -0.015 0.000 2.504 126 F HA 0.186 4.712 4.527 -0.002 0.000 0.369 126 F C -1.193 174.593 175.800 -0.023 0.000 1.082 126 F CA -1.311 56.662 58.000 -0.046 0.000 1.216 126 F CB 0.314 39.252 39.000 -0.104 0.000 1.108 126 F HN -0.104 nan 8.300 nan 0.000 0.554 127 P HA 0.013 nan 4.420 nan 0.000 0.268 127 P C 0.218 177.565 177.300 0.079 0.000 1.204 127 P CA 0.140 63.284 63.100 0.073 0.000 0.768 127 P CB 1.034 32.765 31.700 0.052 0.000 0.842 128 S N 2.275 118.010 115.700 0.058 0.000 2.383 128 S HA -0.159 4.310 4.470 -0.002 0.000 0.229 128 S C 1.212 175.831 174.600 0.033 0.000 1.030 128 S CA 1.639 59.866 58.200 0.045 0.000 1.002 128 S CB -0.553 62.668 63.200 0.036 0.000 0.829 128 S HN 0.571 nan 8.310 nan 0.000 0.467 129 N N 0.696 119.415 118.700 0.031 0.000 2.235 129 N HA 0.247 4.986 4.740 -0.002 0.000 0.209 129 N C 0.393 175.918 175.510 0.025 0.000 1.122 129 N CA 0.012 53.076 53.050 0.022 0.000 0.845 129 N CB 0.404 38.902 38.487 0.019 0.000 1.004 129 N HN 0.324 nan 8.380 nan 0.000 0.499 130 G N -0.763 108.060 108.800 0.038 0.000 2.572 130 G HA2 0.404 4.363 3.960 -0.002 0.000 0.261 130 G HA3 0.404 4.363 3.960 -0.002 0.000 0.261 130 G C 1.032 175.947 174.900 0.025 0.000 1.197 130 G CA -0.067 45.059 45.100 0.043 0.000 0.870 130 G HN 0.178 nan 8.290 nan 0.000 0.548 131 A N 0.157 122.989 122.820 0.020 0.000 1.978 131 A HA -0.044 4.274 4.320 -0.002 0.000 0.220 131 A C 2.511 180.077 177.584 -0.030 0.000 1.170 131 A CA 1.952 53.983 52.037 -0.010 0.000 0.636 131 A CB -0.524 18.467 19.000 -0.015 0.000 0.810 131 A HN 0.526 nan 8.150 nan 0.000 0.448 132 V N -0.240 119.659 119.914 -0.025 0.000 2.270 132 V HA -0.253 3.866 4.120 -0.002 0.000 0.245 132 V C 2.573 178.631 176.094 -0.060 0.000 1.043 132 V CA 2.016 64.268 62.300 -0.079 0.000 1.014 132 V CB -0.557 31.169 31.823 -0.161 0.000 0.645 132 V HN 0.521 nan 8.190 nan 0.000 0.447 133 M N -0.781 118.806 119.600 -0.022 0.000 2.476 133 M HA -0.016 4.463 4.480 -0.002 0.000 0.262 133 M C 1.853 178.140 176.300 -0.022 0.000 1.079 133 M CA 1.139 56.433 55.300 -0.010 0.000 1.104 133 M CB -0.893 31.721 32.600 0.023 0.000 1.409 133 M HN 0.336 nan 8.290 nan 0.000 0.467 134 Q N 0.466 120.253 119.800 -0.023 0.000 2.360 134 Q HA 0.106 4.445 4.340 -0.002 0.000 0.202 134 Q C 0.133 176.106 176.000 -0.046 0.000 0.915 134 Q CA 0.059 55.845 55.803 -0.030 0.000 0.943 134 Q CB 0.278 29.005 28.738 -0.019 0.000 1.064 134 Q HN 0.429 nan 8.270 nan 0.000 0.511 135 K N 0.758 121.125 120.400 -0.055 0.000 3.150 135 K HA -0.177 4.142 4.320 -0.002 0.000 0.267 135 K C -0.288 176.274 176.600 -0.064 0.000 1.028 135 K CA 0.524 56.770 56.287 -0.068 0.000 0.753 135 K CB -0.960 31.492 32.500 -0.080 0.000 1.288 135 K HN 0.189 nan 8.250 nan 0.000 0.473 136 K N 0.875 121.238 120.400 -0.061 0.000 2.699 136 K HA 0.038 4.356 4.320 -0.002 0.000 0.210 136 K C 0.378 176.928 176.600 -0.083 0.000 1.076 136 K CA 0.087 56.336 56.287 -0.063 0.000 1.109 136 K CB 0.824 33.294 32.500 -0.049 0.000 0.862 136 K HN 0.354 nan 8.250 nan 0.000 0.470 137 T N -1.716 112.779 114.554 -0.099 0.000 2.929 137 T HA 0.381 4.729 4.350 -0.002 0.000 0.284 137 T C 0.142 174.759 174.700 -0.137 0.000 1.014 137 T CA -0.791 61.225 62.100 -0.140 0.000 1.051 137 T CB 1.572 70.331 68.868 -0.182 0.000 1.028 137 T HN 0.037 nan 8.240 nan 0.000 0.485 138 K N 1.596 121.897 120.400 -0.165 0.000 3.278 138 K HA 0.531 4.850 4.320 -0.002 0.000 0.200 138 K C 0.345 176.871 176.600 -0.124 0.000 1.107 138 K CA -0.664 55.547 56.287 -0.126 0.000 0.923 138 K CB 0.676 33.112 32.500 -0.107 0.000 0.787 138 K HN 1.239 nan 8.250 nan 0.000 0.481 139 G N 0.880 109.571 108.800 -0.181 0.000 2.712 139 G HA2 -0.233 3.725 3.960 -0.002 0.000 0.686 139 G HA3 -0.233 3.725 3.960 -0.002 0.000 0.686 139 G C -1.040 173.765 174.900 -0.157 0.000 1.321 139 G CA -1.084 43.938 45.100 -0.130 0.000 0.813 139 G HN 0.233 nan 8.290 nan 0.000 0.599 140 W N 0.675 122.039 121.300 0.106 0.000 2.303 140 W HA 0.613 5.271 4.660 -0.003 0.000 0.334 140 W C 0.837 177.430 176.519 0.124 0.000 1.197 140 W CA -0.587 56.830 57.345 0.120 0.000 1.262 140 W CB 0.802 30.321 29.460 0.099 0.000 1.153 140 W HN 0.525 nan 8.180 nan 0.000 0.596 141 E N 2.354 122.812 120.200 0.430 0.000 2.312 141 E HA 0.282 4.631 4.350 -0.002 0.000 0.259 141 E C -1.902 174.834 176.600 0.228 0.000 1.122 141 E CA -1.663 54.903 56.400 0.276 0.000 0.922 141 E CB -0.154 29.673 29.700 0.211 0.000 1.109 141 E HN 0.061 nan 8.360 nan 0.000 0.442 142 P HA 0.084 nan 4.420 nan 0.000 0.274 142 P C -0.538 176.813 177.300 0.085 0.000 1.256 142 P CA -0.189 62.980 63.100 0.116 0.000 0.795 142 P CB 0.762 32.510 31.700 0.079 0.000 1.038 143 S N -1.388 114.357 115.700 0.076 0.000 2.656 143 S HA 0.629 5.097 4.470 -0.002 0.000 0.273 143 S C -1.070 173.571 174.600 0.068 0.000 1.168 143 S CA -0.624 57.600 58.200 0.041 0.000 0.817 143 S CB 1.187 64.375 63.200 -0.019 0.000 1.146 143 S HN 0.333 nan 8.310 nan 0.000 0.475 144 T N 1.314 115.892 114.554 0.039 0.000 2.847 144 T HA 0.487 4.835 4.350 -0.002 0.000 0.291 144 T C -0.976 173.777 174.700 0.089 0.000 0.998 144 T CA -0.430 61.708 62.100 0.062 0.000 0.967 144 T CB 1.292 70.152 68.868 -0.015 0.000 0.954 144 T HN 0.688 nan 8.240 nan 0.000 0.441 145 E N 3.443 123.730 120.200 0.145 0.000 2.266 145 E HA 0.475 4.823 4.350 -0.002 0.000 0.277 145 E C -0.786 175.849 176.600 0.058 0.000 1.018 145 E CA -0.555 55.888 56.400 0.072 0.000 0.840 145 E CB 0.989 30.768 29.700 0.132 0.000 1.082 145 E HN 0.505 nan 8.360 nan 0.000 0.395 146 M N 5.197 124.792 119.600 -0.008 0.000 2.205 146 M HA 0.355 4.834 4.480 -0.002 0.000 0.344 146 M C -1.814 174.285 176.300 -0.334 0.000 1.085 146 M CA -0.671 54.505 55.300 -0.205 0.000 1.001 146 M CB 0.611 33.229 32.600 0.030 0.000 1.626 146 M HN 0.456 nan 8.290 nan 0.000 0.442 147 L N 5.883 126.688 121.223 -0.696 0.000 2.388 147 L HA 0.740 5.078 4.340 -0.002 0.000 0.264 147 L C -1.344 175.273 176.870 -0.422 0.000 0.998 147 L CA -0.574 53.905 54.840 -0.600 0.000 0.817 147 L CB 2.171 43.806 42.059 -0.707 0.000 1.338 147 L HN 0.712 nan 8.230 nan 0.000 0.414 148 Y N 0.075 120.267 120.300 -0.180 0.000 2.604 148 Y HA 0.692 5.241 4.550 -0.002 0.000 0.331 148 Y C -3.091 172.811 175.900 0.003 0.000 1.158 148 Y CA -2.513 55.580 58.100 -0.013 0.000 1.056 148 Y CB 0.973 39.526 38.460 0.154 0.000 1.330 148 Y HN 0.291 nan 8.280 nan 0.000 0.457 149 P HA 0.458 nan 4.420 nan 0.000 0.268 149 P C -0.745 176.666 177.300 0.185 0.000 1.205 149 P CA 0.468 63.652 63.100 0.139 0.000 0.771 149 P CB 1.369 33.163 31.700 0.156 0.000 0.858 150 A N 1.951 124.816 122.820 0.075 0.000 2.586 150 A HA 0.422 4.741 4.320 -0.002 0.000 0.296 150 A C -0.639 176.961 177.584 0.026 0.000 1.040 150 A CA -0.536 51.552 52.037 0.084 0.000 0.701 150 A CB 0.263 19.331 19.000 0.114 0.000 1.277 150 A HN 0.479 nan 8.150 nan 0.000 0.413 151 D N 0.505 120.927 120.400 0.038 0.000 2.708 151 D HA -0.149 4.490 4.640 -0.002 0.000 0.236 151 D C 1.124 177.434 176.300 0.017 0.000 1.146 151 D CA 3.023 57.034 54.000 0.019 0.000 0.662 151 D CB -1.251 39.548 40.800 -0.002 0.000 1.059 151 D HN 2.373 nan 8.370 nan 0.000 0.428 152 G N -1.476 107.341 108.800 0.027 0.000 2.203 152 G HA2 -0.041 3.917 3.960 -0.002 0.000 0.263 152 G HA3 -0.041 3.917 3.960 -0.002 0.000 0.263 152 G C 0.697 175.623 174.900 0.043 0.000 1.012 152 G CA 0.884 46.000 45.100 0.027 0.000 0.749 152 G HN 1.097 nan 8.290 nan 0.000 0.512 153 G N -1.693 107.130 108.800 0.038 0.000 2.793 153 G HA2 0.689 4.647 3.960 -0.002 0.000 0.248 153 G HA3 0.689 4.647 3.960 -0.002 0.000 0.248 153 G C -1.481 173.345 174.900 -0.123 0.000 1.198 153 G CA -0.063 45.058 45.100 0.036 0.000 0.865 153 G HN 1.177 nan 8.290 nan 0.000 0.534 154 L N 0.734 121.743 121.223 -0.355 0.000 2.356 154 L HA 0.762 5.101 4.340 -0.002 0.000 0.277 154 L C 0.105 176.855 176.870 -0.200 0.000 0.996 154 L CA -0.755 53.844 54.840 -0.402 0.000 0.822 154 L CB 1.770 43.281 42.059 -0.915 0.000 1.256 154 L HN 0.597 nan 8.230 nan 0.000 0.413 155 R N 2.993 123.331 120.500 -0.269 0.000 2.428 155 R HA 0.797 5.135 4.340 -0.002 0.000 0.294 155 R C -0.613 175.435 176.300 -0.420 0.000 1.000 155 R CA -0.357 55.509 56.100 -0.391 0.000 0.960 155 R CB 1.393 31.369 30.300 -0.541 0.000 1.076 155 R HN 0.886 nan 8.270 nan 0.000 0.475 156 G N 2.540 111.109 108.800 -0.384 0.000 2.591 156 G HA2 0.507 4.466 3.960 -0.002 0.000 0.306 156 G HA3 0.507 4.466 3.960 -0.002 0.000 0.306 156 G C -1.909 172.727 174.900 -0.439 0.000 1.334 156 G CA -0.386 44.563 45.100 -0.251 0.000 0.981 156 G HN 0.504 nan 8.290 nan 0.000 0.491 157 Y N -0.203 119.984 120.300 -0.189 0.000 2.406 157 Y HA 0.605 5.154 4.550 -0.003 0.000 0.340 157 Y C 0.086 175.785 175.900 -0.335 0.000 0.975 157 Y CA -0.687 57.281 58.100 -0.221 0.000 1.056 157 Y CB 2.597 40.979 38.460 -0.129 0.000 1.210 157 Y HN 0.706 nan 8.280 nan 0.000 0.448 158 C N 2.681 121.678 119.300 -0.505 0.000 2.898 158 C HA 0.607 5.066 4.460 -0.002 0.000 0.304 158 C C -1.474 173.110 174.990 -0.677 0.000 1.237 158 C CA -0.424 58.166 59.018 -0.713 0.000 1.529 158 C CB 1.851 28.861 27.740 -1.216 0.000 2.021 158 C HN 0.897 nan 8.230 nan 0.000 0.474 159 Q N 3.465 123.022 119.800 -0.405 0.000 2.304 159 Q HA 0.684 5.023 4.340 -0.002 0.000 0.270 159 Q C -1.207 174.635 176.000 -0.263 0.000 1.035 159 Q CA -0.217 55.412 55.803 -0.290 0.000 0.781 159 Q CB 2.243 31.019 28.738 0.063 0.000 1.261 159 Q HN 0.674 nan 8.270 nan 0.000 0.444 160 M N 1.162 120.539 119.600 -0.371 0.000 2.572 160 M HA 0.765 5.244 4.480 -0.002 0.000 0.299 160 M C -1.261 175.080 176.300 0.069 0.000 1.205 160 M CA -0.885 54.345 55.300 -0.117 0.000 0.876 160 M CB 2.469 34.949 32.600 -0.200 0.000 1.728 160 M HN 0.665 nan 8.290 nan 0.000 0.458 161 A N 2.353 125.352 122.820 0.297 0.000 2.330 161 A HA 0.778 5.096 4.320 -0.002 0.000 0.313 161 A C -1.586 176.286 177.584 0.481 0.000 1.124 161 A CA -0.584 51.662 52.037 0.348 0.000 0.774 161 A CB 1.028 20.087 19.000 0.099 0.000 1.198 161 A HN 0.720 nan 8.150 nan 0.000 0.465 162 L N 3.144 124.532 121.223 0.276 0.000 2.272 162 L HA 0.361 4.700 4.340 -0.002 0.000 0.289 162 L C -0.238 176.623 176.870 -0.016 0.000 1.032 162 L CA -0.367 54.352 54.840 -0.203 0.000 0.810 162 L CB 0.778 42.428 42.059 -0.682 0.000 1.205 162 L HN 0.700 nan 8.230 nan 0.000 0.422 163 N N 3.750 122.395 118.700 -0.092 0.000 2.492 163 N HA 0.331 5.070 4.740 -0.002 0.000 0.260 163 N C -0.617 174.753 175.510 -0.233 0.000 1.215 163 N CA 0.182 53.075 53.050 -0.261 0.000 0.923 163 N CB 1.592 39.955 38.487 -0.207 0.000 1.092 163 N HN 0.533 nan 8.380 nan 0.000 0.448 164 V N -1.222 118.546 119.914 -0.243 0.000 3.040 164 V HA 0.404 4.523 4.120 -0.002 0.000 0.312 164 V C -0.334 175.675 176.094 -0.141 0.000 1.115 164 V CA -1.215 60.992 62.300 -0.155 0.000 0.998 164 V CB 1.853 33.618 31.823 -0.096 0.000 1.042 164 V HN 0.355 nan 8.190 nan 0.000 0.433 165 D N 1.705 122.044 120.400 -0.100 0.000 2.571 165 D HA 0.431 5.070 4.640 -0.002 0.000 0.231 165 D C 1.243 177.498 176.300 -0.075 0.000 1.133 165 D CA 2.328 56.280 54.000 -0.081 0.000 0.862 165 D CB 0.859 41.623 40.800 -0.060 0.000 1.179 165 D HN 1.524 nan 8.370 nan 0.000 0.474 166 G N 1.137 109.894 108.800 -0.071 0.000 2.232 166 G HA2 -0.097 3.862 3.960 -0.002 0.000 0.226 166 G HA3 -0.097 3.862 3.960 -0.002 0.000 0.226 166 G C 0.987 175.845 174.900 -0.071 0.000 0.996 166 G CA 0.235 45.300 45.100 -0.058 0.000 0.626 166 G HN 1.397 nan 8.290 nan 0.000 0.509 167 G N -0.975 107.756 108.800 -0.115 0.000 2.179 167 G HA2 0.275 4.234 3.960 -0.002 0.000 0.220 167 G HA3 0.275 4.234 3.960 -0.002 0.000 0.220 167 G C 1.352 176.124 174.900 -0.214 0.000 0.990 167 G CA 0.965 45.978 45.100 -0.145 0.000 0.646 167 G HN 2.024 nan 8.290 nan 0.000 0.517 168 G N -1.102 107.579 108.800 -0.198 0.000 2.532 168 G HA2 0.654 4.613 3.960 -0.002 0.000 0.291 168 G HA3 0.654 4.613 3.960 -0.002 0.000 0.291 168 G C -0.761 173.917 174.900 -0.370 0.000 1.349 168 G CA -0.927 44.077 45.100 -0.160 0.000 1.038 168 G HN 0.361 nan 8.290 nan 0.000 0.518 169 Y N -1.888 118.440 120.300 0.046 0.000 2.553 169 Y HA 0.525 5.074 4.550 -0.002 0.000 0.347 169 Y C -0.537 175.423 175.900 0.099 0.000 1.019 169 Y CA -0.811 57.329 58.100 0.067 0.000 1.032 169 Y CB 2.581 41.099 38.460 0.097 0.000 1.284 169 Y HN 0.431 nan 8.280 nan 0.000 0.466 170 L N 3.647 125.040 121.223 0.285 0.000 2.325 170 L HA 0.523 4.861 4.340 -0.002 0.000 0.281 170 L C -1.410 175.674 176.870 0.356 0.000 1.004 170 L CA -0.691 54.316 54.840 0.278 0.000 0.823 170 L CB 0.532 42.720 42.059 0.214 0.000 1.236 170 L HN 0.535 nan 8.230 nan 0.000 0.415 171 F N 5.968 126.043 119.950 0.207 0.000 2.379 171 F HA 0.659 5.184 4.527 -0.002 0.000 0.332 171 F C 0.076 175.942 175.800 0.109 0.000 1.096 171 F CA -0.196 57.899 58.000 0.158 0.000 1.105 171 F CB 0.913 39.969 39.000 0.093 0.000 1.189 171 F HN 0.827 nan 8.300 nan 0.000 0.515 172 C N 2.904 121.576 119.300 -1.047 0.000 3.239 172 C HA 0.905 5.363 4.460 -0.002 0.000 0.317 172 C C -0.952 173.367 174.990 -1.119 0.000 1.310 172 C CA -0.203 58.268 59.018 -0.911 0.000 1.371 172 C CB 1.081 28.222 27.740 -0.998 0.000 1.714 172 C HN 1.162 nan 8.230 nan 0.000 0.473 173 S N 0.683 116.060 115.700 -0.537 0.000 2.588 173 S HA 0.957 5.425 4.470 -0.002 0.000 0.275 173 S C -1.007 173.553 174.600 -0.068 0.000 1.130 173 S CA -0.581 57.415 58.200 -0.341 0.000 0.855 173 S CB 1.594 64.747 63.200 -0.077 0.000 1.116 173 S HN 2.086 nan 8.310 nan 0.000 0.472 174 F N -1.161 118.712 119.950 -0.127 0.000 2.645 174 F HA 0.835 5.360 4.527 -0.003 0.000 0.310 174 F C -0.837 174.915 175.800 -0.082 0.000 1.102 174 F CA -0.906 57.033 58.000 -0.102 0.000 0.952 174 F CB 1.526 40.437 39.000 -0.149 0.000 1.326 174 F HN 0.790 nan 8.300 nan 0.000 0.456 175 E N 1.175 121.448 120.200 0.121 0.000 2.234 175 E HA 0.618 4.966 4.350 -0.002 0.000 0.266 175 E C -1.620 174.896 176.600 -0.139 0.000 0.877 175 E CA -0.679 55.625 56.400 -0.159 0.000 0.758 175 E CB 2.225 31.805 29.700 -0.200 0.000 1.170 175 E HN 0.816 nan 8.360 nan 0.000 0.415 176 T N 2.369 116.752 114.554 -0.285 0.000 2.887 176 T HA 0.438 4.787 4.350 -0.002 0.000 0.288 176 T C -0.800 173.613 174.700 -0.478 0.000 1.021 176 T CA -0.674 61.207 62.100 -0.364 0.000 1.000 176 T CB 1.808 70.346 68.868 -0.550 0.000 1.034 176 T HN 0.332 nan 8.240 nan 0.000 0.467 177 T N 2.760 117.069 114.554 -0.409 0.000 2.815 177 T HA 0.454 4.803 4.350 -0.002 0.000 0.289 177 T C -1.144 173.402 174.700 -0.256 0.000 1.000 177 T CA -0.494 61.427 62.100 -0.298 0.000 0.958 177 T CB 0.101 68.878 68.868 -0.153 0.000 0.944 177 T HN 0.407 nan 8.240 nan 0.000 0.442 178 Y N 2.438 122.726 120.300 -0.020 0.000 2.326 178 Y HA 0.555 5.104 4.550 -0.002 0.000 0.337 178 Y C 1.003 176.975 175.900 0.121 0.000 1.023 178 Y CA -0.959 57.210 58.100 0.116 0.000 1.143 178 Y CB 0.962 39.417 38.460 -0.008 0.000 1.183 178 Y HN 0.299 nan 8.280 nan 0.000 0.485 179 R N 1.555 122.329 120.500 0.456 0.000 2.513 179 R HA 0.432 4.770 4.340 -0.002 0.000 0.301 179 R C -0.638 175.890 176.300 0.379 0.000 0.968 179 R CA -0.783 55.540 56.100 0.371 0.000 0.872 179 R CB 2.073 32.483 30.300 0.184 0.000 1.177 179 R HN 0.608 nan 8.270 nan 0.000 0.444 180 S N 1.300 117.120 115.700 0.201 0.000 2.565 180 S HA 0.126 4.595 4.470 -0.002 0.000 0.274 180 S C 0.685 175.233 174.600 -0.087 0.000 1.309 180 S CA -0.332 57.790 58.200 -0.131 0.000 1.043 180 S CB 0.813 63.593 63.200 -0.701 0.000 0.939 180 S HN 0.574 nan 8.310 nan 0.000 0.504 181 K N 1.737 122.097 120.400 -0.067 0.000 2.393 181 K HA 0.155 4.474 4.320 -0.002 0.000 0.193 181 K C 0.518 177.065 176.600 -0.089 0.000 1.026 181 K CA 0.099 56.351 56.287 -0.058 0.000 1.064 181 K CB 0.227 32.705 32.500 -0.036 0.000 0.833 181 K HN 0.474 nan 8.250 nan 0.000 0.521 182 K N -0.224 120.090 120.400 -0.144 0.000 2.098 182 K HA 0.111 4.430 4.320 -0.002 0.000 0.257 182 K C 0.066 176.566 176.600 -0.166 0.000 0.999 182 K CA 0.075 56.290 56.287 -0.120 0.000 0.924 182 K CB 1.308 33.761 32.500 -0.078 0.000 1.028 182 K HN -0.227 nan 8.250 nan 0.000 0.466 183 T N 0.928 115.425 114.554 -0.095 0.000 2.955 183 T HA 0.047 4.396 4.350 -0.002 0.000 0.251 183 T C -0.826 173.845 174.700 -0.048 0.000 1.002 183 T CA -0.233 61.814 62.100 -0.089 0.000 0.970 183 T CB 0.106 68.943 68.868 -0.052 0.000 1.091 183 T HN 0.655 nan 8.240 nan 0.000 0.495 184 D N 2.804 123.205 120.400 0.001 0.000 2.923 184 D HA -0.096 4.543 4.640 -0.002 0.000 0.220 184 D C 1.075 177.417 176.300 0.070 0.000 1.099 184 D CA 0.503 54.531 54.000 0.047 0.000 0.807 184 D CB 0.463 41.310 40.800 0.078 0.000 1.155 184 D HN 0.466 nan 8.370 nan 0.000 0.524 185 E N 2.347 122.577 120.200 0.050 0.000 2.472 185 E HA -0.186 4.162 4.350 -0.002 0.000 0.200 185 E C 0.734 177.379 176.600 0.074 0.000 1.046 185 E CA 0.511 56.943 56.400 0.054 0.000 0.871 185 E CB 0.222 29.942 29.700 0.033 0.000 0.806 185 E HN 0.230 nan 8.360 nan 0.000 0.533 186 N N -0.048 118.700 118.700 0.080 0.000 2.424 186 N HA -0.026 4.713 4.740 -0.002 0.000 0.178 186 N C -0.294 175.263 175.510 0.079 0.000 1.060 186 N CA -0.002 53.084 53.050 0.061 0.000 0.901 186 N CB -0.139 38.369 38.487 0.035 0.000 0.979 186 N HN 0.141 nan 8.380 nan 0.000 0.451 187 F N 2.432 122.360 119.950 -0.036 0.000 2.604 187 F HA -0.117 4.408 4.527 -0.002 0.000 0.393 187 F C 0.903 176.680 175.800 -0.039 0.000 1.043 187 F CA 0.181 58.146 58.000 -0.059 0.000 1.227 187 F CB 0.445 39.393 39.000 -0.086 0.000 1.016 187 F HN -0.199 nan 8.300 nan 0.000 0.556 188 K N 7.321 127.482 120.400 -0.398 0.000 2.253 188 K HA 0.374 4.692 4.320 -0.002 0.000 0.277 188 K C -0.781 175.722 176.600 -0.162 0.000 1.053 188 K CA -0.853 55.317 56.287 -0.196 0.000 0.892 188 K CB 0.927 33.306 32.500 -0.203 0.000 1.102 188 K HN 0.725 nan 8.250 nan 0.000 0.469 189 M N 7.677 127.354 119.600 0.129 0.000 2.108 189 M HA 0.334 4.813 4.480 -0.002 0.000 0.354 189 M C -2.203 174.177 176.300 0.133 0.000 1.229 189 M CA -1.972 53.474 55.300 0.243 0.000 1.081 189 M CB 0.904 33.682 32.600 0.298 0.000 1.606 189 M HN 0.483 nan 8.290 nan 0.000 0.467 190 P HA 0.300 nan 4.420 nan 0.000 0.272 190 P C -0.310 177.087 177.300 0.163 0.000 1.240 190 P CA -0.284 62.861 63.100 0.076 0.000 0.791 190 P CB 0.488 32.179 31.700 -0.015 0.000 0.978 191 G N -0.254 108.669 108.800 0.206 0.000 2.736 191 G HA2 0.365 4.324 3.960 -0.002 0.000 0.229 191 G HA3 0.365 4.324 3.960 -0.002 0.000 0.229 191 G C -1.073 174.053 174.900 0.377 0.000 1.380 191 G CA -0.820 44.441 45.100 0.269 0.000 1.040 191 G HN 0.476 nan 8.290 nan 0.000 0.568 192 F N 2.431 122.509 119.950 0.214 0.000 2.578 192 F HA 0.381 4.907 4.527 -0.002 0.000 0.376 192 F C 0.732 176.651 175.800 0.199 0.000 1.085 192 F CA 0.171 58.262 58.000 0.152 0.000 1.260 192 F CB 0.260 39.283 39.000 0.040 0.000 1.095 192 F HN 0.675 nan 8.300 nan 0.000 0.573 193 H N 3.709 122.326 119.070 -0.755 0.000 2.902 193 H HA 0.424 4.979 4.556 -0.002 0.000 0.297 193 H C -1.986 172.766 175.328 -0.961 0.000 1.406 193 H CA -1.207 54.458 56.048 -0.639 0.000 1.134 193 H CB 0.685 30.234 29.762 -0.356 0.000 1.833 193 H HN 0.508 nan 8.280 nan 0.000 0.527 194 F N -0.443 119.346 119.950 -0.269 0.000 2.598 194 F HA 0.602 5.128 4.527 -0.002 0.000 0.327 194 F C -0.257 175.437 175.800 -0.175 0.000 1.057 194 F CA -1.075 56.765 58.000 -0.266 0.000 0.957 194 F CB 2.480 41.405 39.000 -0.125 0.000 1.278 194 F HN 0.265 nan 8.300 nan 0.000 0.484 195 V N 1.425 121.348 119.914 0.015 0.000 2.482 195 V HA 0.274 4.393 4.120 -0.002 0.000 0.295 195 V C -1.152 174.820 176.094 -0.203 0.000 1.026 195 V CA -0.829 61.380 62.300 -0.151 0.000 0.856 195 V CB 1.549 33.229 31.823 -0.239 0.000 1.001 195 V HN 0.583 nan 8.190 nan 0.000 0.424 196 D N 3.497 123.771 120.400 -0.211 0.000 2.304 196 D HA 0.402 5.041 4.640 -0.002 0.000 0.250 196 D C -0.212 175.926 176.300 -0.269 0.000 1.107 196 D CA 0.210 54.118 54.000 -0.153 0.000 0.885 196 D CB 0.578 41.306 40.800 -0.120 0.000 1.192 196 D HN 0.510 nan 8.370 nan 0.000 0.436 197 H N 1.656 120.711 119.070 -0.024 0.000 2.690 197 H HA 0.483 5.038 4.556 -0.003 0.000 0.368 197 H C -0.308 175.031 175.328 0.018 0.000 1.150 197 H CA -0.674 55.372 56.048 -0.003 0.000 1.174 197 H CB 2.398 32.149 29.762 -0.017 0.000 1.684 197 H HN 0.219 nan 8.280 nan 0.000 0.538 198 R N 3.076 123.687 120.500 0.186 0.000 2.575 198 R HA 0.252 4.590 4.340 -0.002 0.000 0.292 198 R C -1.703 174.718 176.300 0.201 0.000 1.246 198 R CA -0.503 55.697 56.100 0.167 0.000 0.973 198 R CB 0.902 31.279 30.300 0.127 0.000 1.187 198 R HN 0.530 nan 8.270 nan 0.000 0.478 199 L N 3.894 125.227 121.223 0.183 0.000 2.272 199 L HA 0.499 4.838 4.340 -0.002 0.000 0.289 199 L C -0.870 176.135 176.870 0.224 0.000 1.032 199 L CA -0.214 54.736 54.840 0.184 0.000 0.810 199 L CB 1.206 43.337 42.059 0.120 0.000 1.205 199 L HN 0.649 nan 8.230 nan 0.000 0.422 200 E N 3.888 124.218 120.200 0.217 0.000 2.293 200 E HA 0.361 4.710 4.350 -0.002 0.000 0.270 200 E C -1.268 175.419 176.600 0.145 0.000 0.879 200 E CA -0.995 55.513 56.400 0.181 0.000 0.756 200 E CB 2.473 32.260 29.700 0.144 0.000 1.208 200 E HN 0.420 nan 8.360 nan 0.000 0.428 201 R N 2.949 123.514 120.500 0.107 0.000 2.216 201 R HA 0.191 4.530 4.340 -0.002 0.000 0.332 201 R C 0.652 176.960 176.300 0.013 0.000 1.056 201 R CA 0.110 56.237 56.100 0.045 0.000 0.901 201 R CB 0.279 30.591 30.300 0.020 0.000 1.039 201 R HN 0.600 nan 8.270 nan 0.000 0.456 202 L N 2.331 123.551 121.223 -0.005 0.000 2.162 202 L HA 0.155 4.493 4.340 -0.002 0.000 0.205 202 L C 0.349 177.203 176.870 -0.026 0.000 1.086 202 L CA 0.874 55.707 54.840 -0.012 0.000 0.778 202 L CB -0.080 41.976 42.059 -0.006 0.000 0.928 202 L HN 0.603 nan 8.230 nan 0.000 0.446 203 E N -0.249 119.917 120.200 -0.057 0.000 2.437 203 E HA 0.419 4.768 4.350 -0.002 0.000 0.280 203 E C -1.329 175.208 176.600 -0.106 0.000 1.044 203 E CA -0.473 55.899 56.400 -0.046 0.000 0.826 203 E CB 2.491 32.198 29.700 0.012 0.000 1.358 203 E HN 0.174 nan 8.360 nan 0.000 0.459 204 E N -0.751 119.416 120.200 -0.054 0.000 2.401 204 E HA 0.685 5.034 4.350 -0.002 0.000 0.280 204 E C -1.251 175.359 176.600 0.017 0.000 1.039 204 E CA -0.809 55.542 56.400 -0.082 0.000 0.814 204 E CB 1.766 31.377 29.700 -0.150 0.000 1.275 204 E HN 0.523 nan 8.360 nan 0.000 0.448 205 S N 0.883 116.612 115.700 0.049 0.000 2.636 205 S HA 0.465 4.933 4.470 -0.002 0.000 0.266 205 S C -0.836 173.785 174.600 0.035 0.000 1.147 205 S CA -0.289 57.941 58.200 0.049 0.000 0.815 205 S CB 1.252 64.496 63.200 0.074 0.000 1.119 205 S HN 0.825 nan 8.310 nan 0.000 0.470 206 D N 1.163 121.568 120.400 0.008 0.000 2.705 206 D HA -0.151 4.487 4.640 -0.002 0.000 0.240 206 D C -0.411 175.882 176.300 -0.012 0.000 1.137 206 D CA 1.457 55.458 54.000 0.001 0.000 0.677 206 D CB -1.538 39.272 40.800 0.017 0.000 1.049 206 D HN 0.860 nan 8.370 nan 0.000 0.427 207 K N 0.011 120.394 120.400 -0.029 0.000 3.148 207 K HA -0.280 4.039 4.320 -0.002 0.000 0.267 207 K C 0.433 176.993 176.600 -0.066 0.000 0.996 207 K CA 1.094 57.352 56.287 -0.048 0.000 0.737 207 K CB -0.974 31.499 32.500 -0.045 0.000 1.308 207 K HN 0.659 nan 8.250 nan 0.000 0.470 208 E N -1.678 118.473 120.200 -0.083 0.000 3.286 208 E HA -0.280 4.068 4.350 -0.002 0.000 0.292 208 E C 0.614 177.131 176.600 -0.138 0.000 0.928 208 E CA 1.234 57.546 56.400 -0.147 0.000 0.982 208 E CB -0.593 29.028 29.700 -0.133 0.000 1.500 208 E HN 0.503 nan 8.360 nan 0.000 0.441 209 M N -0.535 119.038 119.600 -0.045 0.000 2.558 209 M HA 0.082 4.561 4.480 -0.002 0.000 0.255 209 M C 0.335 176.675 176.300 0.068 0.000 1.113 209 M CA 0.576 55.889 55.300 0.022 0.000 1.097 209 M CB 0.398 33.028 32.600 0.050 0.000 1.426 209 M HN 0.139 nan 8.290 nan 0.000 0.488 210 F N 0.652 120.509 119.950 -0.155 0.000 2.536 210 F HA 0.565 5.089 4.527 -0.004 0.000 0.322 210 F C -1.385 174.257 175.800 -0.264 0.000 1.144 210 F CA -1.158 56.742 58.000 -0.166 0.000 0.924 210 F CB 1.092 40.028 39.000 -0.107 0.000 1.181 210 F HN -0.416 nan 8.300 nan 0.000 0.438 211 V N 6.333 125.636 119.914 -1.019 0.000 2.686 211 V HA 0.527 4.645 4.120 -0.002 0.000 0.306 211 V C -1.108 174.469 176.094 -0.862 0.000 1.065 211 V CA -0.891 60.872 62.300 -0.895 0.000 0.894 211 V CB 2.058 33.214 31.823 -1.112 0.000 1.004 211 V HN 0.547 nan 8.190 nan 0.000 0.424 212 V N 5.000 124.570 119.914 -0.572 0.000 2.357 212 V HA 0.494 4.612 4.120 -0.002 0.000 0.284 212 V C -0.245 175.743 176.094 -0.176 0.000 1.018 212 V CA -0.488 61.598 62.300 -0.356 0.000 0.841 212 V CB 1.423 33.115 31.823 -0.218 0.000 0.991 212 V HN 0.916 nan 8.190 nan 0.000 0.437 213 Q N 2.665 122.396 119.800 -0.115 0.000 2.345 213 Q HA 0.611 4.950 4.340 -0.002 0.000 0.268 213 Q C -1.198 174.837 176.000 0.058 0.000 1.054 213 Q CA -0.811 54.995 55.803 0.004 0.000 0.835 213 Q CB 3.070 31.833 28.738 0.042 0.000 1.339 213 Q HN 0.865 nan 8.270 nan 0.000 0.447 214 H N 0.291 119.365 119.070 0.008 0.000 2.637 214 H HA 0.450 5.006 4.556 0.000 0.000 0.363 214 H C -1.647 173.709 175.328 0.047 0.000 1.131 214 H CA -0.481 55.572 56.048 0.008 0.000 1.183 214 H CB 1.847 31.616 29.762 0.012 0.000 1.637 214 H HN 0.633 nan 8.280 nan 0.000 0.531 215 E N 3.265 123.229 120.200 -0.392 0.000 2.314 215 E HA 0.215 4.564 4.350 -0.002 0.000 0.272 215 E C -1.764 174.741 176.600 -0.159 0.000 0.884 215 E CA -0.874 55.463 56.400 -0.105 0.000 0.753 215 E CB 1.647 31.332 29.700 -0.025 0.000 1.213 215 E HN 0.784 nan 8.360 nan 0.000 0.432 216 H N 1.754 120.830 119.070 0.009 0.000 2.547 216 H HA 0.739 5.294 4.556 -0.003 0.000 0.342 216 H C -1.629 173.703 175.328 0.005 0.000 1.048 216 H CA -0.665 55.406 56.048 0.038 0.000 1.204 216 H CB 1.648 31.491 29.762 0.135 0.000 1.493 216 H HN 0.521 nan 8.280 nan 0.000 0.511 217 A N 4.486 127.451 122.820 0.242 0.000 2.398 217 A HA 0.594 4.913 4.320 -0.002 0.000 0.301 217 A C -1.584 175.983 177.584 -0.028 0.000 1.041 217 A CA -0.562 51.458 52.037 -0.028 0.000 0.711 217 A CB 1.503 20.420 19.000 -0.139 0.000 1.240 217 A HN 0.451 nan 8.150 nan 0.000 0.420 218 V N 1.482 121.306 119.914 -0.151 0.000 2.623 218 V HA 0.671 4.790 4.120 -0.002 0.000 0.304 218 V C 0.408 176.372 176.094 -0.216 0.000 1.054 218 V CA -0.425 61.793 62.300 -0.136 0.000 0.882 218 V CB 1.580 33.364 31.823 -0.065 0.000 1.002 218 V HN 1.385 nan 8.190 nan 0.000 0.424 219 A N 5.188 127.820 122.820 -0.313 0.000 2.362 219 A HA 0.836 5.154 4.320 -0.002 0.000 0.276 219 A C -0.060 177.375 177.584 -0.248 0.000 1.153 219 A CA -0.147 51.699 52.037 -0.318 0.000 0.813 219 A CB 0.396 18.986 19.000 -0.684 0.000 1.081 219 A HN 1.022 nan 8.150 nan 0.000 0.507 220 K N 1.235 121.531 120.400 -0.173 0.000 2.556 220 K HA 0.747 5.065 4.320 -0.002 0.000 0.289 220 K C -1.210 175.305 176.600 -0.142 0.000 1.040 220 K CA -0.656 55.511 56.287 -0.201 0.000 0.894 220 K CB 0.639 33.109 32.500 -0.050 0.000 1.547 220 K HN 0.309 nan 8.250 nan 0.000 0.417 221 F N -0.343 119.731 119.950 0.207 0.000 2.509 221 F HA 0.481 5.007 4.527 -0.002 0.000 0.334 221 F C 0.525 176.474 175.800 0.249 0.000 1.060 221 F CA -1.073 57.108 58.000 0.300 0.000 0.997 221 F CB 1.551 40.674 39.000 0.205 0.000 1.271 221 F HN 0.585 nan 8.300 nan 0.000 0.488 222 C N 2.425 122.035 119.300 0.517 0.000 2.634 222 C HA -0.001 4.458 4.460 -0.002 0.000 0.418 222 C C 1.394 176.478 174.990 0.156 0.000 1.373 222 C CA -0.414 58.724 59.018 0.200 0.000 1.756 222 C CB -0.589 27.282 27.740 0.218 0.000 2.589 222 C HN 0.794 nan 8.230 nan 0.000 0.602 223 D N 3.228 123.668 120.400 0.066 0.000 2.277 223 D HA 0.028 4.666 4.640 -0.002 0.000 0.208 223 D C 0.797 177.124 176.300 0.045 0.000 0.962 223 D CA 0.712 54.748 54.000 0.059 0.000 0.865 223 D CB -0.122 40.693 40.800 0.024 0.000 0.939 223 D HN 0.624 nan 8.370 nan 0.000 0.510 224 L N 2.589 123.833 121.223 0.034 0.000 2.485 224 L HA 0.126 4.465 4.340 -0.002 0.000 0.275 224 L C -1.698 175.191 176.870 0.031 0.000 1.207 224 L CA -1.450 53.405 54.840 0.025 0.000 0.855 224 L CB -0.390 41.678 42.059 0.016 0.000 1.114 224 L HN -0.161 nan 8.230 nan 0.000 0.485 225 P HA 0.061 nan 4.420 nan 0.000 0.270 225 P C -0.714 176.594 177.300 0.013 0.000 1.223 225 P CA -0.338 62.772 63.100 0.016 0.000 0.785 225 P CB 0.907 32.613 31.700 0.010 0.000 0.923 226 S N 0.572 116.276 115.700 0.007 0.000 2.482 226 S HA 0.285 4.754 4.470 -0.002 0.000 0.303 226 S C 0.718 175.315 174.600 -0.005 0.000 1.091 226 S CA -0.749 57.452 58.200 0.001 0.000 1.057 226 S CB 0.765 63.962 63.200 -0.004 0.000 1.031 226 S HN 0.196 nan 8.310 nan 0.000 0.485 227 K N 3.491 123.887 120.400 -0.007 0.000 2.361 227 K HA 0.225 4.544 4.320 -0.002 0.000 0.196 227 K C 0.862 177.454 176.600 -0.012 0.000 1.039 227 K CA 0.581 56.862 56.287 -0.008 0.000 1.001 227 K CB -0.101 32.394 32.500 -0.008 0.000 0.795 227 K HN 0.623 nan 8.250 nan 0.000 0.495 228 L N -0.159 121.055 121.223 -0.016 0.000 2.728 228 L HA 0.218 4.556 4.340 -0.002 0.000 0.238 228 L C 0.736 177.592 176.870 -0.024 0.000 1.143 228 L CA -0.025 54.803 54.840 -0.021 0.000 0.937 228 L CB 0.251 42.295 42.059 -0.025 0.000 1.225 228 L HN 0.210 nan 8.230 nan 0.000 0.507 229 G N 1.201 109.987 108.800 -0.023 0.000 2.198 229 G HA2 -0.285 3.673 3.960 -0.002 0.000 0.260 229 G HA3 -0.285 3.673 3.960 -0.002 0.000 0.260 229 G C 0.276 175.151 174.900 -0.042 0.000 1.025 229 G CA 0.033 45.117 45.100 -0.028 0.000 0.769 229 G HN 0.394 nan 8.290 nan 0.000 0.507 230 R N -1.017 119.458 120.500 -0.042 0.000 2.500 230 R HA 0.681 5.020 4.340 -0.002 0.000 0.277 230 R C 1.089 177.344 176.300 -0.075 0.000 1.026 230 R CA -0.787 55.279 56.100 -0.057 0.000 1.058 230 R CB 0.966 31.238 30.300 -0.045 0.000 1.078 230 R HN 0.225 nan 8.270 nan 0.000 0.509 231 L N 0.000 121.143 121.223 -0.134 0.000 2.949 231 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 231 L CA 0.000 54.694 54.840 -0.244 0.000 0.813 231 L CB 0.000 41.689 42.059 -0.617 0.000 0.961 231 L HN 0.000 nan 8.230 nan 0.000 0.502