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 1l9w_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKTVTVKNLI IGEGMPKIIV SLMGRDINSV KAEALAYREA TFDILEWRVD DATA SEQUENCE HFMDIASTQS VLTAARVIRD AMPDIPLLFT FRSAKEGGEQ TITTQHYLTL DATA SEQUENCE NRAAIDSGLV DMIDLELFTG DADVKATVDY AHAHNVYVVM SNHDFHQTPS DATA SEQUENCE AEEMVSRLRK MQALGADIPK IAVMPQSKHD VLTLLTATLE MQQHYADRPV DATA SEQUENCE ITMSMAKEGV ISRLAGEVFG SAATFGAVKQ ASAPGQIAVN DLRSVLMILH DATA SEQUENCE NA 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 0.000 176.309 176.300 0.015 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.610 32.600 0.017 0.000 1.302 2 K N -0.018 120.391 120.400 0.014 0.000 2.555 2 K HA 0.819 5.140 4.320 0.000 0.000 0.279 2 K C -1.711 174.890 176.600 0.002 0.000 0.986 2 K CA -0.465 55.829 56.287 0.011 0.000 0.880 2 K CB 2.431 34.942 32.500 0.018 0.000 1.474 2 K HN 0.720 nan 8.250 nan 0.000 0.433 3 T N -1.528 113.021 114.554 -0.008 0.000 2.907 3 T HA 0.600 4.950 4.350 0.000 0.000 0.290 3 T C -0.875 173.793 174.700 -0.054 0.000 1.066 3 T CA -0.846 61.237 62.100 -0.028 0.000 1.012 3 T CB 1.574 70.423 68.868 -0.032 0.000 1.184 3 T HN 0.264 nan 8.240 nan 0.000 0.522 4 V N 1.766 121.619 119.914 -0.103 0.000 2.378 4 V HA 0.510 4.630 4.120 0.000 0.000 0.288 4 V C -0.121 175.828 176.094 -0.241 0.000 1.016 4 V CA -0.658 61.507 62.300 -0.224 0.000 0.840 4 V CB 1.465 33.101 31.823 -0.310 0.000 0.994 4 V HN 1.139 nan 8.190 nan 0.000 0.431 5 T N 4.681 119.097 114.554 -0.230 0.000 2.749 5 T HA 0.651 5.001 4.350 0.000 0.000 0.287 5 T C -0.375 174.217 174.700 -0.181 0.000 0.970 5 T CA -0.442 61.567 62.100 -0.152 0.000 0.980 5 T CB 1.459 70.294 68.868 -0.056 0.000 0.924 5 T HN 0.339 nan 8.240 nan 0.000 0.456 6 V N 4.963 124.797 119.914 -0.134 0.000 2.577 6 V HA 0.506 4.626 4.120 0.000 0.000 0.303 6 V C 0.054 176.151 176.094 0.005 0.000 1.042 6 V CA -1.049 61.224 62.300 -0.045 0.000 0.872 6 V CB 1.610 33.396 31.823 -0.062 0.000 0.998 6 V HN 0.818 nan 8.190 nan 0.000 0.423 7 K N 3.176 123.600 120.400 0.041 0.000 1.882 7 K HA -0.231 4.089 4.320 0.000 0.000 0.199 7 K C 0.431 177.037 176.600 0.010 0.000 1.562 7 K CA 1.643 57.947 56.287 0.029 0.000 0.515 7 K CB -0.907 31.611 32.500 0.031 0.000 0.682 7 K HN 0.790 nan 8.250 nan 0.000 0.843 8 N N 1.119 119.818 118.700 -0.000 0.000 2.279 8 N HA 0.136 4.876 4.740 0.000 0.000 0.226 8 N C -0.180 175.319 175.510 -0.019 0.000 1.126 8 N CA -0.086 52.959 53.050 -0.009 0.000 0.846 8 N CB -0.002 38.478 38.487 -0.011 0.000 1.050 8 N HN 0.218 nan 8.380 nan 0.000 0.502 9 L N 1.220 122.427 121.223 -0.026 0.000 2.282 9 L HA 0.477 4.817 4.340 0.000 0.000 0.288 9 L C -0.500 176.337 176.870 -0.054 0.000 1.033 9 L CA -0.439 54.378 54.840 -0.037 0.000 0.807 9 L CB 0.908 42.949 42.059 -0.031 0.000 1.209 9 L HN -0.025 nan 8.230 nan 0.000 0.423 10 I N 6.525 127.064 120.570 -0.051 0.000 2.297 10 I HA 0.299 4.469 4.170 0.000 0.000 0.291 10 I C -0.302 175.778 176.117 -0.062 0.000 1.033 10 I CA -0.169 61.096 61.300 -0.058 0.000 1.253 10 I CB 0.804 38.778 38.000 -0.043 0.000 1.396 10 I HN 0.472 nan 8.210 nan 0.000 0.476 11 I N 5.921 126.445 120.570 -0.077 0.000 2.342 11 I HA 0.408 4.579 4.170 0.000 0.000 0.291 11 I C 1.090 177.176 176.117 -0.052 0.000 1.010 11 I CA 0.158 61.417 61.300 -0.067 0.000 1.308 11 I CB 1.220 39.173 38.000 -0.078 0.000 1.400 11 I HN 0.899 nan 8.210 nan 0.000 0.488 12 G N 4.122 112.899 108.800 -0.038 0.000 2.154 12 G HA2 -0.201 3.759 3.960 0.000 0.000 0.186 12 G HA3 -0.201 3.759 3.960 0.000 0.000 0.186 12 G C -0.219 174.667 174.900 -0.023 0.000 1.000 12 G CA -0.282 44.803 45.100 -0.024 0.000 0.664 12 G HN 0.638 nan 8.290 nan 0.000 0.513 13 E N -0.613 119.568 120.200 -0.030 0.000 2.340 13 E HA 0.585 4.935 4.350 0.000 0.000 0.273 13 E C 1.019 177.596 176.600 -0.039 0.000 0.891 13 E CA 0.548 56.933 56.400 -0.025 0.000 0.757 13 E CB 1.327 31.014 29.700 -0.023 0.000 1.231 13 E HN 1.606 nan 8.360 nan 0.000 0.439 14 G N 2.936 111.722 108.800 -0.023 0.000 2.566 14 G HA2 -0.352 3.608 3.960 0.000 0.000 0.280 14 G HA3 -0.352 3.608 3.960 0.000 0.000 0.280 14 G C 0.086 174.898 174.900 -0.146 0.000 1.225 14 G CA 0.200 45.268 45.100 -0.054 0.000 0.966 14 G HN 0.723 nan 8.290 nan 0.000 0.560 15 M N 1.887 121.280 119.600 -0.344 0.000 2.242 15 M HA 0.516 4.996 4.480 0.000 0.000 0.344 15 M C -2.004 174.193 176.300 -0.172 0.000 1.140 15 M CA -1.243 53.847 55.300 -0.349 0.000 1.160 15 M CB 1.092 33.351 32.600 -0.569 0.000 1.491 15 M HN 0.342 nan 8.290 nan 0.000 0.459 16 P HA 0.064 nan 4.420 nan 0.000 0.269 16 P C -1.321 175.935 177.300 -0.074 0.000 1.209 16 P CA 0.062 63.120 63.100 -0.070 0.000 0.776 16 P CB 0.353 32.029 31.700 -0.041 0.000 0.876 17 K N 2.202 122.564 120.400 -0.063 0.000 2.098 17 K HA 0.446 4.766 4.320 0.000 0.000 0.257 17 K C 0.242 176.797 176.600 -0.075 0.000 0.999 17 K CA -0.469 55.779 56.287 -0.064 0.000 0.924 17 K CB 0.725 33.189 32.500 -0.060 0.000 1.028 17 K HN 0.425 nan 8.250 nan 0.000 0.466 18 I N 2.986 123.518 120.570 -0.064 0.000 2.354 18 I HA 0.342 4.512 4.170 0.000 0.000 0.292 18 I C 0.002 176.028 176.117 -0.152 0.000 0.989 18 I CA -0.658 60.591 61.300 -0.085 0.000 1.188 18 I CB 0.888 38.879 38.000 -0.015 0.000 1.342 18 I HN 0.250 nan 8.210 nan 0.000 0.457 19 I N 6.878 127.228 120.570 -0.367 0.000 2.474 19 I HA 0.433 4.603 4.170 0.000 0.000 0.294 19 I C -0.284 175.533 176.117 -0.499 0.000 1.005 19 I CA -1.002 59.961 61.300 -0.562 0.000 1.113 19 I CB 2.050 39.374 38.000 -1.125 0.000 1.289 19 I HN 0.290 nan 8.210 nan 0.000 0.436 20 V N 1.849 121.522 119.914 -0.402 0.000 2.628 20 V HA 0.617 4.738 4.120 0.000 0.000 0.306 20 V C -0.193 175.846 176.094 -0.091 0.000 1.045 20 V CA -0.305 61.841 62.300 -0.256 0.000 0.905 20 V CB 1.769 33.316 31.823 -0.459 0.000 0.997 20 V HN 0.695 nan 8.190 nan 0.000 0.436 21 S N 4.883 120.643 115.700 0.100 0.000 2.442 21 S HA 0.641 5.111 4.470 0.000 0.000 0.297 21 S C -0.471 174.220 174.600 0.151 0.000 1.131 21 S CA -0.457 57.822 58.200 0.131 0.000 1.092 21 S CB 1.171 64.456 63.200 0.143 0.000 0.998 21 S HN 0.947 nan 8.310 nan 0.000 0.478 22 L N 4.781 126.033 121.223 0.049 0.000 2.282 22 L HA 0.637 4.977 4.340 0.000 0.000 0.288 22 L C -1.150 175.716 176.870 -0.007 0.000 1.033 22 L CA -0.444 54.309 54.840 -0.144 0.000 0.807 22 L CB 0.635 42.485 42.059 -0.348 0.000 1.209 22 L HN 0.653 nan 8.230 nan 0.000 0.423 23 M N 5.266 124.822 119.600 -0.073 0.000 2.197 23 M HA 0.630 5.110 4.480 0.000 0.000 0.301 23 M C -0.314 175.997 176.300 0.020 0.000 0.987 23 M CA -0.373 54.853 55.300 -0.125 0.000 0.921 23 M CB 2.064 34.361 32.600 -0.505 0.000 1.569 23 M HN 0.679 nan 8.290 nan 0.000 0.431 24 G N 1.469 110.380 108.800 0.184 0.000 2.733 24 G HA2 0.458 4.418 3.960 0.000 0.000 0.297 24 G HA3 0.458 4.418 3.960 0.000 0.000 0.297 24 G C -0.193 174.889 174.900 0.303 0.000 1.422 24 G CA -0.626 44.594 45.100 0.200 0.000 0.942 24 G HN 0.718 nan 8.290 nan 0.000 0.510 25 R N -0.269 120.336 120.500 0.175 0.000 2.161 25 R HA 0.109 4.449 4.340 0.000 0.000 0.213 25 R C 0.154 176.389 176.300 -0.107 0.000 1.055 25 R CA 1.525 57.670 56.100 0.074 0.000 0.996 25 R CB 0.150 30.466 30.300 0.026 0.000 0.901 25 R HN 0.807 nan 8.270 nan 0.000 0.456 26 D N -2.560 117.826 120.400 -0.022 0.000 2.752 26 D HA 0.139 4.779 4.640 0.000 0.000 0.313 26 D C 0.667 177.099 176.300 0.220 0.000 1.225 26 D CA -0.760 53.165 54.000 -0.124 0.000 0.976 26 D CB 0.087 40.827 40.800 -0.100 0.000 1.443 26 D HN -0.269 nan 8.370 nan 0.000 0.515 27 I N -0.126 120.580 120.570 0.227 0.000 2.286 27 I HA -0.173 3.998 4.170 0.000 0.000 0.248 27 I C 1.473 177.652 176.117 0.103 0.000 1.115 27 I CA 0.940 62.376 61.300 0.226 0.000 1.392 27 I CB -0.339 37.774 38.000 0.189 0.000 1.065 27 I HN 0.319 nan 8.210 nan 0.000 0.418 28 N N 0.065 118.805 118.700 0.067 0.000 2.354 28 N HA -0.076 4.664 4.740 0.000 0.000 0.179 28 N C 1.912 177.442 175.510 0.033 0.000 1.021 28 N CA 1.464 54.536 53.050 0.037 0.000 0.887 28 N CB -0.215 38.288 38.487 0.026 0.000 0.974 28 N HN 0.329 nan 8.380 nan 0.000 0.437 29 S N 0.303 116.032 115.700 0.050 0.000 2.414 29 S HA 0.024 4.494 4.470 0.000 0.000 0.227 29 S C 2.242 176.859 174.600 0.027 0.000 1.022 29 S CA 0.223 58.448 58.200 0.041 0.000 0.958 29 S CB -0.491 62.742 63.200 0.054 0.000 0.797 29 S HN -0.017 nan 8.310 nan 0.000 0.493 30 V N 2.619 122.567 119.914 0.057 0.000 2.287 30 V HA -0.224 3.896 4.120 0.000 0.000 0.248 30 V C 2.725 178.755 176.094 -0.107 0.000 1.053 30 V CA 1.962 64.243 62.300 -0.032 0.000 1.027 30 V CB -0.569 31.224 31.823 -0.050 0.000 0.646 30 V HN 0.494 nan 8.190 nan 0.000 0.447 31 K N -0.228 120.136 120.400 -0.060 0.000 2.026 31 K HA -0.189 4.131 4.320 0.000 0.000 0.208 31 K C 2.224 178.796 176.600 -0.046 0.000 1.048 31 K CA 1.651 57.900 56.287 -0.062 0.000 0.929 31 K CB -0.334 32.149 32.500 -0.029 0.000 0.713 31 K HN 0.431 nan 8.250 nan 0.000 0.439 32 A N 1.847 124.654 122.820 -0.022 0.000 1.851 32 A HA -0.189 4.131 4.320 0.000 0.000 0.216 32 A C 1.947 179.526 177.584 -0.008 0.000 1.195 32 A CA 1.722 53.757 52.037 -0.003 0.000 0.622 32 A CB -0.562 18.445 19.000 0.011 0.000 0.831 32 A HN 0.368 nan 8.150 nan 0.000 0.444 33 E N -0.033 120.141 120.200 -0.042 0.000 2.085 33 E HA -0.190 4.160 4.350 0.000 0.000 0.194 33 E C 2.317 178.810 176.600 -0.179 0.000 0.994 33 E CA 1.362 57.702 56.400 -0.100 0.000 0.801 33 E CB -0.751 28.812 29.700 -0.228 0.000 0.743 33 E HN 0.589 nan 8.360 nan 0.000 0.453 34 A N 1.007 123.716 122.820 -0.186 0.000 1.972 34 A HA -0.134 4.186 4.320 0.000 0.000 0.219 34 A C 2.390 179.972 177.584 -0.003 0.000 1.169 34 A CA 1.075 53.026 52.037 -0.143 0.000 0.635 34 A CB -0.616 18.297 19.000 -0.145 0.000 0.810 34 A HN 0.182 nan 8.150 nan 0.000 0.446 35 L N -1.077 120.152 121.223 0.011 0.000 2.109 35 L HA -0.128 4.212 4.340 0.000 0.000 0.207 35 L C 3.083 180.008 176.870 0.092 0.000 1.086 35 L CA 0.888 55.754 54.840 0.044 0.000 0.760 35 L CB -0.516 41.557 42.059 0.023 0.000 0.910 35 L HN 0.426 nan 8.230 nan 0.000 0.437 36 A N -0.674 122.219 122.820 0.122 0.000 1.902 36 A HA -0.234 4.086 4.320 0.000 0.000 0.217 36 A C 2.017 179.770 177.584 0.280 0.000 1.181 36 A CA 1.450 53.594 52.037 0.177 0.000 0.623 36 A CB -0.773 18.348 19.000 0.201 0.000 0.818 36 A HN 0.352 nan 8.150 nan 0.000 0.443 37 Y N -0.430 119.923 120.300 0.088 0.000 2.439 37 Y HA -0.011 4.539 4.550 0.000 0.000 0.292 37 Y C 2.327 178.365 175.900 0.230 0.000 1.130 37 Y CA 0.757 58.966 58.100 0.181 0.000 1.254 37 Y CB -0.398 38.178 38.460 0.194 0.000 1.000 37 Y HN 0.298 nan 8.280 nan 0.000 0.554 38 R N 0.636 121.304 120.500 0.281 0.000 2.241 38 R HA -0.127 4.213 4.340 0.000 0.000 0.224 38 R C 0.600 176.928 176.300 0.047 0.000 1.101 38 R CA 1.100 57.277 56.100 0.129 0.000 0.995 38 R CB 0.132 30.484 30.300 0.086 0.000 0.870 38 R HN 0.259 nan 8.270 nan 0.000 0.463 39 E N -0.587 119.652 120.200 0.065 0.000 2.444 39 E HA 0.153 4.504 4.350 0.000 0.000 0.191 39 E C -0.212 176.388 176.600 -0.000 0.000 1.041 39 E CA 0.065 56.476 56.400 0.018 0.000 0.883 39 E CB 0.987 30.703 29.700 0.026 0.000 1.024 39 E HN 0.278 nan 8.360 nan 0.000 0.470 40 A N 0.235 123.062 122.820 0.011 0.000 2.347 40 A HA 0.690 5.010 4.320 0.000 0.000 0.301 40 A C -0.183 177.320 177.584 -0.136 0.000 1.163 40 A CA -0.449 51.591 52.037 0.004 0.000 0.860 40 A CB 1.280 20.326 19.000 0.076 0.000 1.367 40 A HN -0.031 nan 8.150 nan 0.000 0.461 41 T N 1.355 115.864 114.554 -0.075 0.000 2.786 41 T HA 0.656 5.006 4.350 0.000 0.000 0.283 41 T C -1.167 173.515 174.700 -0.029 0.000 0.992 41 T CA 0.091 62.091 62.100 -0.167 0.000 0.954 41 T CB -0.069 68.746 68.868 -0.089 0.000 0.934 41 T HN 0.877 nan 8.240 nan 0.000 0.440 42 F N 0.480 120.400 119.950 -0.049 0.000 2.773 42 F HA 0.570 5.097 4.527 0.000 0.000 0.314 42 F C -0.317 175.451 175.800 -0.053 0.000 1.160 42 F CA -1.321 56.643 58.000 -0.060 0.000 0.920 42 F CB 0.601 39.562 39.000 -0.066 0.000 1.323 42 F HN 0.275 nan 8.300 nan 0.000 0.457 43 D N 0.694 121.245 120.400 0.252 0.000 2.323 43 D HA 0.300 4.940 4.640 0.000 0.000 0.218 43 D C 0.177 176.604 176.300 0.211 0.000 0.973 43 D CA 1.389 55.468 54.000 0.133 0.000 0.890 43 D CB 1.183 42.003 40.800 0.033 0.000 1.011 43 D HN 0.374 nan 8.370 nan 0.000 0.499 44 I N 1.358 122.063 120.570 0.224 0.000 2.534 44 I HA 0.183 4.353 4.170 0.000 0.000 0.288 44 I C -1.183 174.951 176.117 0.029 0.000 1.077 44 I CA -0.956 60.410 61.300 0.110 0.000 1.051 44 I CB 3.015 41.010 38.000 -0.009 0.000 1.234 44 I HN -0.205 nan 8.210 nan 0.000 0.425 45 L N 6.415 127.690 121.223 0.087 0.000 2.289 45 L HA 0.471 4.812 4.340 0.000 0.000 0.285 45 L C -0.169 176.716 176.870 0.026 0.000 1.049 45 L CA 0.208 55.025 54.840 -0.039 0.000 0.804 45 L CB 1.261 43.371 42.059 0.085 0.000 1.195 45 L HN 0.617 nan 8.230 nan 0.000 0.428 46 E N 4.451 124.658 120.200 0.011 0.000 2.134 46 E HA 0.178 4.528 4.350 0.000 0.000 0.278 46 E C -1.830 174.859 176.600 0.149 0.000 0.959 46 E CA -0.753 55.708 56.400 0.102 0.000 0.783 46 E CB 0.721 30.519 29.700 0.162 0.000 1.095 46 E HN 0.663 nan 8.360 nan 0.000 0.399 47 W N 6.349 127.615 121.300 -0.056 0.000 2.335 47 W HA 0.310 4.970 4.660 0.000 0.000 0.307 47 W C -0.817 175.600 176.519 -0.169 0.000 1.117 47 W CA -1.235 56.038 57.345 -0.120 0.000 1.228 47 W CB 0.830 30.223 29.460 -0.111 0.000 1.240 47 W HN 0.431 nan 8.180 nan 0.000 0.468 48 R N 5.961 126.323 120.500 -0.229 0.000 2.235 48 R HA 0.127 4.467 4.340 0.000 0.000 0.338 48 R C 0.763 176.654 176.300 -0.681 0.000 1.087 48 R CA -0.156 55.712 56.100 -0.386 0.000 0.948 48 R CB 0.618 30.800 30.300 -0.197 0.000 1.099 48 R HN 0.564 nan 8.270 nan 0.000 0.483 49 V N 2.061 121.350 119.914 -1.042 0.000 2.759 49 V HA -0.224 3.896 4.120 0.000 0.000 0.256 49 V C 1.921 177.718 176.094 -0.494 0.000 1.080 49 V CA 1.991 63.645 62.300 -1.077 0.000 1.101 49 V CB -0.487 30.628 31.823 -1.180 0.000 0.698 49 V HN 0.672 nan 8.190 nan 0.000 0.477 50 D N -0.838 119.131 120.400 -0.717 0.000 2.350 50 D HA -0.224 4.417 4.640 0.000 0.000 0.216 50 D C 1.592 177.683 176.300 -0.347 0.000 0.968 50 D CA 1.054 54.541 54.000 -0.855 0.000 0.894 50 D CB -0.397 39.610 40.800 -1.322 0.000 0.909 50 D HN 0.579 nan 8.370 nan 0.000 0.520 51 H N -1.050 117.891 119.070 -0.215 0.000 2.563 51 H HA 0.065 4.621 4.556 0.000 0.000 0.264 51 H C -0.078 175.298 175.328 0.080 0.000 0.957 51 H CA -0.254 55.758 56.048 -0.061 0.000 1.173 51 H CB 0.223 29.970 29.762 -0.024 0.000 1.420 51 H HN 0.083 nan 8.280 nan 0.000 0.551 52 F N 2.034 122.020 119.950 0.059 0.000 2.471 52 F HA -0.005 4.522 4.527 0.000 0.000 0.365 52 F C 1.160 177.015 175.800 0.091 0.000 1.095 52 F CA -0.520 57.559 58.000 0.131 0.000 1.174 52 F CB 0.803 39.917 39.000 0.190 0.000 1.105 52 F HN -0.082 nan 8.300 nan 0.000 0.535 53 M N 2.610 122.075 119.600 -0.225 0.000 2.476 53 M HA -0.064 4.417 4.480 0.000 0.000 0.262 53 M C 0.844 177.050 176.300 -0.156 0.000 1.079 53 M CA 0.903 56.109 55.300 -0.156 0.000 1.104 53 M CB -0.795 31.706 32.600 -0.166 0.000 1.409 53 M HN 0.432 nan 8.290 nan 0.000 0.467 54 D N 0.849 121.029 120.400 -0.368 0.000 3.179 54 D HA 0.191 4.832 4.640 0.000 0.000 0.267 54 D C 0.976 177.429 176.300 0.256 0.000 1.348 54 D CA -0.039 53.913 54.000 -0.080 0.000 0.897 54 D CB 0.035 40.722 40.800 -0.188 0.000 1.062 54 D HN 0.310 nan 8.370 nan 0.000 0.494 55 I N -2.189 118.556 120.570 0.291 0.000 3.291 55 I HA 0.111 4.281 4.170 0.000 0.000 0.279 55 I C 2.050 178.365 176.117 0.331 0.000 1.294 55 I CA 0.251 61.755 61.300 0.339 0.000 1.428 55 I CB -0.281 37.863 38.000 0.241 0.000 1.070 55 I HN -0.013 nan 8.210 nan 0.000 0.478 56 A N 0.292 123.263 122.820 0.251 0.000 1.969 56 A HA -0.045 4.275 4.320 0.000 0.000 0.218 56 A C 1.734 179.405 177.584 0.146 0.000 1.169 56 A CA 1.243 53.394 52.037 0.189 0.000 0.635 56 A CB -0.531 18.527 19.000 0.096 0.000 0.810 56 A HN 0.455 nan 8.150 nan 0.000 0.445 57 S N -0.707 115.098 115.700 0.176 0.000 2.422 57 S HA 0.350 4.820 4.470 0.000 0.000 0.308 57 S C 1.030 175.746 174.600 0.194 0.000 1.097 57 S CA 0.040 58.332 58.200 0.153 0.000 1.099 57 S CB 0.709 63.995 63.200 0.143 0.000 0.976 57 S HN 0.376 nan 8.310 nan 0.000 0.471 58 T N 4.458 119.101 114.554 0.149 0.000 2.788 58 T HA -0.178 4.172 4.350 0.000 0.000 0.268 58 T C 1.842 176.623 174.700 0.135 0.000 1.044 58 T CA 1.807 63.994 62.100 0.145 0.000 1.139 58 T CB -0.264 68.659 68.868 0.092 0.000 0.867 58 T HN 0.845 nan 8.240 nan 0.000 0.454 59 Q N 0.915 120.783 119.800 0.114 0.000 2.119 59 Q HA -0.098 4.242 4.340 0.000 0.000 0.201 59 Q C 2.218 178.304 176.000 0.142 0.000 0.972 59 Q CA 1.600 57.465 55.803 0.103 0.000 0.847 59 Q CB -0.168 28.616 28.738 0.076 0.000 0.903 59 Q HN 0.429 nan 8.270 nan 0.000 0.433 60 S N 0.193 116.014 115.700 0.202 0.000 2.368 60 S HA -0.102 4.368 4.470 0.000 0.000 0.224 60 S C 2.028 176.816 174.600 0.314 0.000 1.029 60 S CA 1.151 59.530 58.200 0.297 0.000 0.988 60 S CB -0.277 63.165 63.200 0.402 0.000 0.838 60 S HN 0.254 nan 8.310 nan 0.000 0.462 61 V N 2.578 122.669 119.914 0.295 0.000 2.252 61 V HA -0.192 3.928 4.120 0.000 0.000 0.249 61 V C 2.211 178.424 176.094 0.197 0.000 1.056 61 V CA 1.669 64.082 62.300 0.188 0.000 1.022 61 V CB -0.761 31.216 31.823 0.257 0.000 0.641 61 V HN 0.450 nan 8.190 nan 0.000 0.445 62 L N -0.468 120.845 121.223 0.151 0.000 2.201 62 L HA -0.141 4.199 4.340 0.000 0.000 0.212 62 L C 2.540 179.432 176.870 0.037 0.000 1.105 62 L CA 1.663 56.560 54.840 0.094 0.000 0.775 62 L CB -0.988 41.107 42.059 0.060 0.000 0.913 62 L HN 0.403 nan 8.230 nan 0.000 0.440 63 T N 0.053 114.635 114.554 0.047 0.000 2.777 63 T HA -0.116 4.235 4.350 0.000 0.000 0.266 63 T C 2.078 176.738 174.700 -0.066 0.000 1.040 63 T CA 1.230 63.338 62.100 0.013 0.000 1.141 63 T CB -0.141 68.763 68.868 0.060 0.000 0.868 63 T HN 0.438 nan 8.240 nan 0.000 0.444 64 A N 1.498 124.241 122.820 -0.128 0.000 1.933 64 A HA 0.145 4.465 4.320 0.000 0.000 0.218 64 A C 2.627 179.827 177.584 -0.641 0.000 1.175 64 A CA 1.792 53.596 52.037 -0.390 0.000 0.628 64 A CB -1.039 17.603 19.000 -0.597 0.000 0.814 64 A HN 0.506 nan 8.150 nan 0.000 0.444 65 A N -0.749 121.783 122.820 -0.480 0.000 1.930 65 A HA -0.138 4.182 4.320 0.000 0.000 0.217 65 A C 2.272 179.732 177.584 -0.206 0.000 1.175 65 A CA 1.522 53.351 52.037 -0.346 0.000 0.627 65 A CB -0.472 18.568 19.000 0.067 0.000 0.815 65 A HN 0.388 nan 8.150 nan 0.000 0.443 66 R N 0.004 120.425 120.500 -0.132 0.000 2.092 66 R HA -0.074 4.266 4.340 0.000 0.000 0.231 66 R C 1.996 178.235 176.300 -0.101 0.000 1.119 66 R CA 1.633 57.684 56.100 -0.082 0.000 0.970 66 R CB -0.769 29.503 30.300 -0.046 0.000 0.864 66 R HN 0.353 nan 8.270 nan 0.000 0.440 67 V N 1.334 121.166 119.914 -0.137 0.000 2.332 67 V HA -0.267 3.853 4.120 0.000 0.000 0.248 67 V C 2.447 178.450 176.094 -0.153 0.000 1.055 67 V CA 1.840 64.061 62.300 -0.131 0.000 1.038 67 V CB -0.335 31.398 31.823 -0.150 0.000 0.651 67 V HN 0.258 nan 8.190 nan 0.000 0.450 68 I N -0.383 120.041 120.570 -0.243 0.000 2.202 68 I HA -0.244 3.926 4.170 0.000 0.000 0.242 68 I C 2.701 178.753 176.117 -0.108 0.000 1.091 68 I CA 1.797 62.965 61.300 -0.219 0.000 1.368 68 I CB -0.391 37.398 38.000 -0.351 0.000 1.058 68 I HN 0.223 nan 8.210 nan 0.000 0.410 69 R N 1.297 121.741 120.500 -0.093 0.000 2.091 69 R HA -0.202 4.138 4.340 0.000 0.000 0.238 69 R C 1.814 178.099 176.300 -0.025 0.000 1.136 69 R CA 1.903 57.982 56.100 -0.034 0.000 0.959 69 R CB -0.386 29.901 30.300 -0.022 0.000 0.856 69 R HN 0.264 nan 8.270 nan 0.000 0.437 70 D N 0.015 120.392 120.400 -0.039 0.000 2.117 70 D HA -0.106 4.534 4.640 0.000 0.000 0.197 70 D C 1.631 177.918 176.300 -0.020 0.000 0.987 70 D CA 1.791 55.775 54.000 -0.027 0.000 0.829 70 D CB -0.351 40.430 40.800 -0.031 0.000 0.961 70 D HN 0.426 nan 8.370 nan 0.000 0.460 71 A N -0.557 122.247 122.820 -0.026 0.000 2.119 71 A HA 0.043 4.363 4.320 0.000 0.000 0.217 71 A C 1.351 178.940 177.584 0.008 0.000 1.153 71 A CA 0.678 52.709 52.037 -0.010 0.000 0.692 71 A CB -0.084 18.909 19.000 -0.012 0.000 0.799 71 A HN 0.189 nan 8.150 nan 0.000 0.458 72 M N -0.331 119.277 119.600 0.014 0.000 3.093 72 M HA 0.198 4.679 4.480 0.000 0.000 0.336 72 M C -2.256 174.062 176.300 0.030 0.000 1.637 72 M CA -1.099 54.222 55.300 0.035 0.000 0.543 72 M CB 2.084 34.737 32.600 0.088 0.000 1.571 72 M HN -0.009 nan 8.290 nan 0.000 0.431 73 P HA -0.091 nan 4.420 nan 0.000 0.230 73 P C 0.115 177.427 177.300 0.020 0.000 1.158 73 P CA 1.275 64.384 63.100 0.015 0.000 0.769 73 P CB 0.006 31.709 31.700 0.006 0.000 0.807 74 D N -1.605 118.805 120.400 0.016 0.000 2.431 74 D HA 0.107 4.747 4.640 0.000 0.000 0.213 74 D C 0.323 176.635 176.300 0.021 0.000 1.130 74 D CA -0.422 53.585 54.000 0.012 0.000 0.834 74 D CB -0.386 40.412 40.800 -0.004 0.000 0.985 74 D HN 0.105 nan 8.370 nan 0.000 0.504 75 I N 1.160 121.757 120.570 0.045 0.000 2.437 75 I HA 0.315 4.486 4.170 0.000 0.000 0.298 75 I C -2.291 173.884 176.117 0.095 0.000 0.984 75 I CA -2.577 58.770 61.300 0.078 0.000 1.214 75 I CB 1.320 39.412 38.000 0.154 0.000 1.365 75 I HN -0.319 nan 8.210 nan 0.000 0.469 76 P HA 0.081 nan 4.420 nan 0.000 0.264 76 P C -1.007 176.365 177.300 0.120 0.000 1.193 76 P CA -0.136 63.021 63.100 0.095 0.000 0.763 76 P CB 0.408 32.150 31.700 0.070 0.000 0.810 77 L N 5.484 126.785 121.223 0.130 0.000 2.319 77 L HA 0.507 4.847 4.340 0.000 0.000 0.281 77 L C -1.374 175.609 176.870 0.188 0.000 1.005 77 L CA -0.843 54.089 54.840 0.154 0.000 0.828 77 L CB 1.059 43.207 42.059 0.147 0.000 1.227 77 L HN 0.120 nan 8.230 nan 0.000 0.415 78 L N 5.680 127.016 121.223 0.189 0.000 2.282 78 L HA 0.533 4.874 4.340 0.000 0.000 0.288 78 L C -1.344 175.679 176.870 0.255 0.000 1.033 78 L CA -0.036 54.929 54.840 0.208 0.000 0.807 78 L CB 1.024 43.177 42.059 0.156 0.000 1.209 78 L HN 0.609 nan 8.230 nan 0.000 0.423 79 F N 4.600 124.619 119.950 0.116 0.000 2.385 79 F HA 0.640 5.167 4.527 0.000 0.000 0.360 79 F C -0.457 175.356 175.800 0.023 0.000 1.122 79 F CA 0.025 58.076 58.000 0.084 0.000 1.090 79 F CB 1.060 40.106 39.000 0.077 0.000 1.150 79 F HN 0.558 nan 8.300 nan 0.000 0.472 80 T N 7.689 122.012 114.554 -0.385 0.000 2.906 80 T HA 0.254 4.604 4.350 0.000 0.000 0.302 80 T C -1.356 173.085 174.700 -0.432 0.000 1.002 80 T CA -0.300 61.652 62.100 -0.246 0.000 0.988 80 T CB 0.493 69.309 68.868 -0.085 0.000 0.972 80 T HN 0.461 nan 8.240 nan 0.000 0.447 81 F N 4.196 123.935 119.950 -0.351 0.000 2.334 81 F HA 0.627 5.154 4.527 0.000 0.000 0.367 81 F C 0.317 176.087 175.800 -0.049 0.000 1.115 81 F CA -1.130 56.722 58.000 -0.248 0.000 1.116 81 F CB 0.513 39.448 39.000 -0.109 0.000 1.230 81 F HN 0.328 nan 8.300 nan 0.000 0.484 82 R N 4.309 124.542 120.500 -0.445 0.000 2.234 82 R HA 0.304 4.644 4.340 0.000 0.000 0.324 82 R C -0.306 175.795 176.300 -0.332 0.000 1.054 82 R CA -0.177 55.741 56.100 -0.302 0.000 0.912 82 R CB 0.483 30.575 30.300 -0.346 0.000 1.030 82 R HN 0.685 nan 8.270 nan 0.000 0.455 83 S N 3.212 118.860 115.700 -0.087 0.000 2.603 83 S HA 0.310 4.780 4.470 0.000 0.000 0.268 83 S C 1.236 175.758 174.600 -0.131 0.000 1.317 83 S CA -0.250 57.951 58.200 0.002 0.000 1.012 83 S CB 1.608 64.782 63.200 -0.043 0.000 0.926 83 S HN 0.707 nan 8.310 nan 0.000 0.539 84 A N 1.984 124.751 122.820 -0.089 0.000 2.015 84 A HA -0.077 4.243 4.320 0.000 0.000 0.219 84 A C 2.198 179.707 177.584 -0.126 0.000 1.163 84 A CA 1.338 53.294 52.037 -0.136 0.000 0.646 84 A CB -0.659 18.287 19.000 -0.090 0.000 0.806 84 A HN 0.907 nan 8.150 nan 0.000 0.448 85 K N 0.205 120.562 120.400 -0.072 0.000 2.432 85 K HA -0.013 4.307 4.320 0.000 0.000 0.196 85 K C 0.269 176.853 176.600 -0.026 0.000 1.038 85 K CA 1.057 57.327 56.287 -0.028 0.000 0.986 85 K CB -0.071 32.438 32.500 0.015 0.000 0.782 85 K HN 0.535 nan 8.250 nan 0.000 0.485 86 E N 0.442 120.589 120.200 -0.088 0.000 2.496 86 E HA 0.147 4.497 4.350 0.000 0.000 0.202 86 E C -0.044 176.398 176.600 -0.263 0.000 1.021 86 E CA 0.135 56.494 56.400 -0.068 0.000 1.015 86 E CB 0.445 30.113 29.700 -0.052 0.000 1.102 86 E HN 0.593 nan 8.360 nan 0.000 0.452 87 G N 0.729 109.235 108.800 -0.489 0.000 2.179 87 G HA2 -0.213 3.747 3.960 0.000 0.000 0.220 87 G HA3 -0.213 3.747 3.960 0.000 0.000 0.220 87 G C 0.575 175.101 174.900 -0.622 0.000 0.990 87 G CA -0.341 44.154 45.100 -1.007 0.000 0.646 87 G HN 0.468 nan 8.290 nan 0.000 0.517 88 G N -0.552 107.993 108.800 -0.424 0.000 2.580 88 G HA2 0.527 4.487 3.960 0.000 0.000 0.278 88 G HA3 0.527 4.487 3.960 0.000 0.000 0.278 88 G C 0.726 175.411 174.900 -0.359 0.000 1.212 88 G CA 0.278 45.149 45.100 -0.382 0.000 0.939 88 G HN 0.081 nan 8.290 nan 0.000 0.513 89 E N -0.444 119.500 120.200 -0.427 0.000 2.299 89 E HA 0.005 4.356 4.350 0.000 0.000 0.193 89 E C 0.597 177.044 176.600 -0.255 0.000 0.998 89 E CA 0.865 57.028 56.400 -0.396 0.000 0.851 89 E CB 0.270 29.598 29.700 -0.621 0.000 0.795 89 E HN 0.572 nan 8.360 nan 0.000 0.492 90 Q N -0.379 119.306 119.800 -0.191 0.000 2.418 90 Q HA 0.372 4.712 4.340 0.000 0.000 0.282 90 Q C -1.035 175.022 176.000 0.094 0.000 1.044 90 Q CA -0.425 55.359 55.803 -0.031 0.000 0.813 90 Q CB 2.116 30.896 28.738 0.069 0.000 1.428 90 Q HN -0.200 nan 8.270 nan 0.000 0.402 91 T N 2.364 116.964 114.554 0.078 0.000 2.837 91 T HA 0.690 5.040 4.350 0.000 0.000 0.285 91 T C -0.023 174.723 174.700 0.077 0.000 0.984 91 T CA -0.432 61.713 62.100 0.075 0.000 1.049 91 T CB 0.268 69.148 68.868 0.020 0.000 0.947 91 T HN 0.505 nan 8.240 nan 0.000 0.472 92 I N -0.820 119.755 120.570 0.009 0.000 3.074 92 I HA 0.699 4.869 4.170 0.000 0.000 0.310 92 I C 0.276 176.356 176.117 -0.062 0.000 1.153 92 I CA -1.301 59.950 61.300 -0.081 0.000 0.993 92 I CB 2.135 39.934 38.000 -0.336 0.000 1.237 92 I HN 0.593 nan 8.210 nan 0.000 0.443 93 T N -0.426 114.128 114.554 -0.001 0.000 2.898 93 T HA 0.149 4.499 4.350 0.000 0.000 0.301 93 T C 0.996 175.703 174.700 0.011 0.000 1.049 93 T CA 0.242 62.349 62.100 0.012 0.000 1.095 93 T CB 1.022 69.918 68.868 0.046 0.000 0.976 93 T HN 0.750 nan 8.240 nan 0.000 0.539 94 T N 2.323 116.879 114.554 0.002 0.000 2.653 94 T HA -0.191 4.160 4.350 0.000 0.000 0.268 94 T C 2.074 176.834 174.700 0.100 0.000 1.035 94 T CA 2.081 64.200 62.100 0.032 0.000 1.154 94 T CB -0.448 68.431 68.868 0.019 0.000 0.862 94 T HN 0.693 nan 8.240 nan 0.000 0.441 95 Q N 0.113 119.956 119.800 0.071 0.000 2.096 95 Q HA -0.115 4.225 4.340 0.000 0.000 0.204 95 Q C 2.145 178.209 176.000 0.107 0.000 0.982 95 Q CA 1.548 57.391 55.803 0.066 0.000 0.850 95 Q CB -0.636 28.122 28.738 0.035 0.000 0.901 95 Q HN 0.592 nan 8.270 nan 0.000 0.422 96 H N -0.827 118.234 119.070 -0.015 0.000 2.395 96 H HA -0.122 4.434 4.556 0.000 0.000 0.299 96 H C 1.683 176.983 175.328 -0.047 0.000 1.070 96 H CA 1.353 57.376 56.048 -0.041 0.000 1.356 96 H CB -0.386 29.340 29.762 -0.060 0.000 1.401 96 H HN 0.407 nan 8.280 nan 0.000 0.524 97 Y N 0.481 120.681 120.300 -0.167 0.000 2.242 97 Y HA -0.097 4.453 4.550 0.000 0.000 0.291 97 Y C 2.124 177.966 175.900 -0.096 0.000 1.137 97 Y CA 1.440 59.387 58.100 -0.256 0.000 1.181 97 Y CB -0.301 38.018 38.460 -0.234 0.000 0.989 97 Y HN 0.173 nan 8.280 nan 0.000 0.527 98 L N -1.133 120.100 121.223 0.016 0.000 2.240 98 L HA -0.137 4.203 4.340 0.000 0.000 0.211 98 L C 2.346 179.149 176.870 -0.111 0.000 1.106 98 L CA 1.348 56.140 54.840 -0.079 0.000 0.793 98 L CB -0.722 41.345 42.059 0.014 0.000 0.927 98 L HN 0.151 nan 8.230 nan 0.000 0.446 99 T N 0.184 114.709 114.554 -0.048 0.000 2.737 99 T HA -0.133 4.217 4.350 0.000 0.000 0.265 99 T C 1.970 176.641 174.700 -0.048 0.000 1.038 99 T CA 1.056 63.133 62.100 -0.039 0.000 1.144 99 T CB -0.136 68.755 68.868 0.040 0.000 0.866 99 T HN 0.174 nan 8.240 nan 0.000 0.434 100 L N 1.209 122.419 121.223 -0.021 0.000 2.042 100 L HA -0.154 4.187 4.340 0.000 0.000 0.210 100 L C 2.517 179.297 176.870 -0.149 0.000 1.076 100 L CA 1.264 56.080 54.840 -0.040 0.000 0.749 100 L CB -0.378 41.651 42.059 -0.049 0.000 0.893 100 L HN 0.299 nan 8.230 nan 0.000 0.432 101 N N -0.125 118.451 118.700 -0.207 0.000 2.216 101 N HA -0.145 4.595 4.740 0.000 0.000 0.183 101 N C 1.833 177.199 175.510 -0.240 0.000 1.017 101 N CA 1.018 53.919 53.050 -0.247 0.000 0.861 101 N CB -0.083 38.242 38.487 -0.270 0.000 0.986 101 N HN 0.364 nan 8.380 nan 0.000 0.428 102 R N 0.835 121.220 120.500 -0.193 0.000 2.096 102 R HA 0.011 4.351 4.340 0.000 0.000 0.235 102 R C 2.210 178.430 176.300 -0.133 0.000 1.127 102 R CA 1.245 57.247 56.100 -0.163 0.000 0.968 102 R CB -0.235 29.905 30.300 -0.266 0.000 0.861 102 R HN 0.152 nan 8.270 nan 0.000 0.440 103 A N 1.326 124.057 122.820 -0.149 0.000 1.930 103 A HA -0.047 4.273 4.320 0.000 0.000 0.217 103 A C 2.381 179.845 177.584 -0.201 0.000 1.175 103 A CA 1.458 53.422 52.037 -0.122 0.000 0.627 103 A CB -0.555 18.396 19.000 -0.083 0.000 0.815 103 A HN 0.374 nan 8.150 nan 0.000 0.443 104 A N 0.194 122.779 122.820 -0.393 0.000 1.883 104 A HA -0.126 4.195 4.320 0.000 0.000 0.217 104 A C 2.122 179.513 177.584 -0.322 0.000 1.186 104 A CA 1.608 53.306 52.037 -0.566 0.000 0.624 104 A CB -0.663 17.560 19.000 -1.296 0.000 0.822 104 A HN 0.487 nan 8.150 nan 0.000 0.444 105 I N -0.159 120.249 120.570 -0.270 0.000 2.208 105 I HA -0.251 3.919 4.170 0.000 0.000 0.245 105 I C 1.731 177.719 176.117 -0.215 0.000 1.097 105 I CA 1.578 62.742 61.300 -0.226 0.000 1.363 105 I CB -0.437 37.425 38.000 -0.230 0.000 1.051 105 I HN 0.254 nan 8.210 nan 0.000 0.413 106 D N 0.252 120.554 120.400 -0.163 0.000 2.219 106 D HA -0.126 4.514 4.640 0.000 0.000 0.205 106 D C 2.351 178.635 176.300 -0.027 0.000 0.970 106 D CA 1.526 55.484 54.000 -0.070 0.000 0.851 106 D CB -0.092 40.709 40.800 0.003 0.000 0.943 106 D HN 0.360 nan 8.370 nan 0.000 0.488 107 S N -0.544 115.122 115.700 -0.057 0.000 2.447 107 S HA 0.012 4.482 4.470 0.000 0.000 0.233 107 S C 1.940 176.532 174.600 -0.013 0.000 1.006 107 S CA 1.190 59.371 58.200 -0.033 0.000 0.957 107 S CB -0.278 62.891 63.200 -0.051 0.000 0.773 107 S HN 0.304 nan 8.310 nan 0.000 0.507 108 G N 0.988 109.780 108.800 -0.014 0.000 2.168 108 G HA2 -0.251 3.709 3.960 0.000 0.000 0.263 108 G HA3 -0.251 3.709 3.960 0.000 0.000 0.263 108 G C 0.512 175.416 174.900 0.008 0.000 0.977 108 G CA 0.647 45.750 45.100 0.005 0.000 0.659 108 G HN 0.580 nan 8.290 nan 0.000 0.533 109 L N -0.225 120.998 121.223 0.001 0.000 2.529 109 L HA 0.345 4.685 4.340 0.000 0.000 0.223 109 L C 1.342 178.242 176.870 0.050 0.000 1.113 109 L CA 0.712 55.564 54.840 0.021 0.000 0.861 109 L CB 0.225 42.295 42.059 0.018 0.000 1.012 109 L HN 0.414 nan 8.230 nan 0.000 0.461 110 V N -5.263 114.680 119.914 0.048 0.000 2.864 110 V HA 0.428 4.548 4.120 0.000 0.000 0.314 110 V C -0.099 176.052 176.094 0.096 0.000 1.073 110 V CA -0.745 61.615 62.300 0.099 0.000 0.956 110 V CB 2.237 34.134 31.823 0.123 0.000 1.023 110 V HN -0.007 nan 8.190 nan 0.000 0.435 111 D N 2.129 122.611 120.400 0.136 0.000 2.338 111 D HA 0.267 4.907 4.640 0.000 0.000 0.208 111 D C 0.311 176.737 176.300 0.210 0.000 0.997 111 D CA 1.089 55.186 54.000 0.161 0.000 0.880 111 D CB 0.818 41.717 40.800 0.165 0.000 0.980 111 D HN 0.548 nan 8.370 nan 0.000 0.509 112 M N 0.664 120.385 119.600 0.201 0.000 2.531 112 M HA 0.433 4.914 4.480 0.000 0.000 0.286 112 M C -1.051 175.374 176.300 0.208 0.000 1.232 112 M CA -0.808 54.627 55.300 0.224 0.000 0.877 112 M CB 3.509 36.242 32.600 0.221 0.000 1.726 112 M HN -0.204 nan 8.290 nan 0.000 0.463 113 I N -2.629 118.056 120.570 0.191 0.000 3.002 113 I HA 0.663 4.833 4.170 0.000 0.000 0.310 113 I C -1.166 175.066 176.117 0.191 0.000 1.087 113 I CA -0.792 60.638 61.300 0.217 0.000 1.017 113 I CB 2.032 40.125 38.000 0.155 0.000 1.226 113 I HN 0.505 nan 8.210 nan 0.000 0.443 114 D N 3.018 123.535 120.400 0.194 0.000 2.217 114 D HA 0.468 5.108 4.640 0.000 0.000 0.243 114 D C -1.685 174.726 176.300 0.185 0.000 1.054 114 D CA -0.241 53.866 54.000 0.178 0.000 0.838 114 D CB 2.056 42.957 40.800 0.168 0.000 1.162 114 D HN 0.310 nan 8.370 nan 0.000 0.472 115 L N 3.363 124.697 121.223 0.185 0.000 2.356 115 L HA 0.316 4.657 4.340 0.000 0.000 0.277 115 L C -0.156 176.855 176.870 0.234 0.000 0.996 115 L CA -0.623 54.354 54.840 0.227 0.000 0.822 115 L CB 1.755 43.901 42.059 0.146 0.000 1.256 115 L HN 0.378 nan 8.230 nan 0.000 0.413 116 E N 3.618 123.992 120.200 0.291 0.000 2.223 116 E HA 0.110 4.460 4.350 0.000 0.000 0.282 116 E C 1.081 177.753 176.600 0.120 0.000 1.046 116 E CA -0.105 56.396 56.400 0.169 0.000 0.857 116 E CB 1.148 30.916 29.700 0.114 0.000 1.055 116 E HN 0.580 nan 8.360 nan 0.000 0.409 117 L N 4.064 125.308 121.223 0.036 0.000 1.997 117 L HA -0.249 4.092 4.340 0.000 0.000 0.216 117 L C 1.352 178.333 176.870 0.184 0.000 1.074 117 L CA 1.708 56.570 54.840 0.036 0.000 0.763 117 L CB -0.076 41.895 42.059 -0.147 0.000 0.890 117 L HN 0.746 nan 8.230 nan 0.000 0.434 118 F N -0.805 119.173 119.950 0.047 0.000 2.795 118 F HA -0.090 4.437 4.527 0.000 0.000 0.303 118 F C 2.132 177.937 175.800 0.009 0.000 1.186 118 F CA -0.199 57.817 58.000 0.026 0.000 1.415 118 F CB -0.151 38.864 39.000 0.025 0.000 1.106 118 F HN 0.168 nan 8.300 nan 0.000 0.558 119 T N -0.171 114.485 114.554 0.170 0.000 2.720 119 T HA 0.021 4.371 4.350 0.000 0.000 0.268 119 T C 0.964 175.718 174.700 0.090 0.000 1.037 119 T CA 1.339 63.491 62.100 0.086 0.000 1.144 119 T CB -0.306 68.637 68.868 0.126 0.000 0.864 119 T HN 0.501 nan 8.240 nan 0.000 0.444 120 G N 0.202 109.068 108.800 0.111 0.000 2.397 120 G HA2 0.135 4.095 3.960 0.000 0.000 0.453 120 G HA3 0.135 4.095 3.960 0.000 0.000 0.453 120 G C -0.445 174.504 174.900 0.081 0.000 1.579 120 G CA -0.346 44.803 45.100 0.081 0.000 0.906 120 G HN -0.034 nan 8.290 nan 0.000 0.675 121 D N 0.898 121.340 120.400 0.071 0.000 2.108 121 D HA -0.116 4.524 4.640 0.000 0.000 0.190 121 D C 2.829 179.161 176.300 0.053 0.000 0.995 121 D CA 2.518 56.557 54.000 0.065 0.000 0.834 121 D CB -0.325 40.507 40.800 0.053 0.000 0.967 121 D HN 0.835 nan 8.370 nan 0.000 0.446 122 A N 0.999 123.843 122.820 0.041 0.000 1.877 122 A HA -0.203 4.117 4.320 0.000 0.000 0.216 122 A C 1.870 179.474 177.584 0.033 0.000 1.186 122 A CA 2.009 54.066 52.037 0.033 0.000 0.620 122 A CB -0.574 18.441 19.000 0.024 0.000 0.822 122 A HN 0.076 nan 8.150 nan 0.000 0.443 123 D N -0.337 120.086 120.400 0.038 0.000 2.117 123 D HA -0.131 4.509 4.640 0.000 0.000 0.197 123 D C 2.268 178.597 176.300 0.048 0.000 0.987 123 D CA 1.906 55.930 54.000 0.039 0.000 0.829 123 D CB -0.559 40.275 40.800 0.056 0.000 0.961 123 D HN 0.452 nan 8.370 nan 0.000 0.460 124 V N 0.152 120.106 119.914 0.067 0.000 2.307 124 V HA -0.185 3.935 4.120 0.000 0.000 0.245 124 V C 2.303 178.424 176.094 0.045 0.000 1.045 124 V CA 1.899 64.243 62.300 0.073 0.000 1.024 124 V CB -0.645 31.237 31.823 0.099 0.000 0.651 124 V HN -0.036 nan 8.190 nan 0.000 0.449 125 K N 1.782 122.207 120.400 0.042 0.000 2.032 125 K HA -0.080 4.240 4.320 0.000 0.000 0.209 125 K C 2.151 178.764 176.600 0.022 0.000 1.048 125 K CA 2.235 58.541 56.287 0.032 0.000 0.927 125 K CB -0.982 31.541 32.500 0.039 0.000 0.712 125 K HN 0.583 nan 8.250 nan 0.000 0.441 126 A N -0.005 122.829 122.820 0.023 0.000 1.908 126 A HA -0.154 4.166 4.320 0.000 0.000 0.218 126 A C 2.225 179.824 177.584 0.026 0.000 1.181 126 A CA 2.259 54.310 52.037 0.024 0.000 0.627 126 A CB -1.167 17.837 19.000 0.006 0.000 0.818 126 A HN 0.526 nan 8.150 nan 0.000 0.445 127 T N -0.423 114.134 114.554 0.006 0.000 2.821 127 T HA -0.083 4.267 4.350 0.000 0.000 0.267 127 T C 1.850 176.543 174.700 -0.010 0.000 1.046 127 T CA 1.325 63.426 62.100 0.001 0.000 1.139 127 T CB -0.438 68.418 68.868 -0.020 0.000 0.871 127 T HN 0.157 nan 8.240 nan 0.000 0.454 128 V N 2.329 122.207 119.914 -0.061 0.000 2.255 128 V HA -0.210 3.910 4.120 0.000 0.000 0.247 128 V C 2.417 178.338 176.094 -0.289 0.000 1.051 128 V CA 1.907 64.078 62.300 -0.215 0.000 1.018 128 V CB -0.609 31.116 31.823 -0.164 0.000 0.641 128 V HN 0.399 nan 8.190 nan 0.000 0.445 129 D N -1.336 119.016 120.400 -0.079 0.000 2.144 129 D HA -0.193 4.447 4.640 0.000 0.000 0.199 129 D C 1.932 178.276 176.300 0.073 0.000 0.984 129 D CA 1.417 55.424 54.000 0.011 0.000 0.834 129 D CB -0.313 40.530 40.800 0.071 0.000 0.955 129 D HN 0.562 nan 8.370 nan 0.000 0.465 130 Y N 1.471 121.755 120.300 -0.026 0.000 2.181 130 Y HA -0.159 4.391 4.550 0.000 0.000 0.288 130 Y C 2.288 178.223 175.900 0.059 0.000 1.146 130 Y CA 1.543 59.663 58.100 0.032 0.000 1.164 130 Y CB -0.412 38.029 38.460 -0.033 0.000 0.982 130 Y HN -0.048 nan 8.280 nan 0.000 0.515 131 A N -0.679 122.151 122.820 0.016 0.000 1.902 131 A HA -0.239 4.081 4.320 0.000 0.000 0.217 131 A C 1.944 179.531 177.584 0.004 0.000 1.181 131 A CA 2.053 54.050 52.037 -0.066 0.000 0.623 131 A CB -1.224 17.722 19.000 -0.091 0.000 0.818 131 A HN 0.747 nan 8.150 nan 0.000 0.443 132 H N -0.962 118.085 119.070 -0.039 0.000 2.389 132 H HA 0.046 4.603 4.556 0.000 0.000 0.299 132 H C 2.355 177.630 175.328 -0.088 0.000 1.081 132 H CA 0.546 56.542 56.048 -0.086 0.000 1.345 132 H CB 0.029 29.762 29.762 -0.048 0.000 1.393 132 H HN 0.563 nan 8.280 nan 0.000 0.520 133 A N 0.482 123.333 122.820 0.052 0.000 2.172 133 A HA -0.153 4.168 4.320 0.000 0.000 0.216 133 A C 0.886 178.344 177.584 -0.210 0.000 1.154 133 A CA 1.286 53.276 52.037 -0.078 0.000 0.701 133 A CB -0.356 18.568 19.000 -0.128 0.000 0.789 133 A HN 0.452 nan 8.150 nan 0.000 0.465 134 H N -2.073 116.872 119.070 -0.209 0.000 2.592 134 H HA 0.198 4.755 4.556 0.000 0.000 0.279 134 H C 0.618 175.857 175.328 -0.148 0.000 1.089 134 H CA 0.172 56.103 56.048 -0.195 0.000 1.150 134 H CB 0.120 29.736 29.762 -0.242 0.000 1.575 134 H HN 0.496 nan 8.280 nan 0.000 0.547 135 N N 0.140 118.800 118.700 -0.067 0.000 2.747 135 N HA -0.173 4.567 4.740 0.000 0.000 0.249 135 N C -1.273 174.090 175.510 -0.245 0.000 1.107 135 N CA 0.482 53.426 53.050 -0.176 0.000 0.707 135 N CB -1.338 37.078 38.487 -0.118 0.000 1.054 135 N HN 0.105 nan 8.380 nan 0.000 0.555 136 V N 1.892 121.715 119.914 -0.152 0.000 2.394 136 V HA 0.368 4.489 4.120 0.000 0.000 0.282 136 V C 0.378 176.404 176.094 -0.113 0.000 1.031 136 V CA -0.541 61.704 62.300 -0.092 0.000 0.881 136 V CB 0.638 32.446 31.823 -0.024 0.000 0.982 136 V HN 0.128 nan 8.190 nan 0.000 0.451 137 Y N 3.144 123.530 120.300 0.144 0.000 2.316 137 Y HA 0.552 5.102 4.550 0.000 0.000 0.324 137 Y C 0.328 176.325 175.900 0.161 0.000 1.267 137 Y CA -0.379 57.829 58.100 0.180 0.000 1.311 137 Y CB 1.396 39.925 38.460 0.117 0.000 1.267 137 Y HN 0.316 nan 8.280 nan 0.000 0.516 138 V N 2.572 122.696 119.914 0.350 0.000 2.531 138 V HA 0.291 4.411 4.120 0.000 0.000 0.301 138 V C -0.909 175.306 176.094 0.202 0.000 1.034 138 V CA -0.969 61.458 62.300 0.213 0.000 0.865 138 V CB 1.673 33.566 31.823 0.117 0.000 0.995 138 V HN 0.457 nan 8.190 nan 0.000 0.424 139 V N 6.185 126.202 119.914 0.172 0.000 2.334 139 V HA 0.386 4.506 4.120 0.000 0.000 0.267 139 V C 0.154 176.327 176.094 0.132 0.000 1.040 139 V CA -0.140 62.249 62.300 0.148 0.000 0.866 139 V CB 1.241 33.159 31.823 0.158 0.000 1.019 139 V HN 0.896 nan 8.190 nan 0.000 0.468 140 M N 5.485 125.149 119.600 0.106 0.000 2.233 140 M HA 0.548 5.028 4.480 0.000 0.000 0.355 140 M C 0.131 176.461 176.300 0.050 0.000 1.191 140 M CA 0.184 55.536 55.300 0.086 0.000 1.101 140 M CB 1.227 33.870 32.600 0.070 0.000 1.592 140 M HN 0.779 nan 8.290 nan 0.000 0.461 141 S N 4.145 119.873 115.700 0.046 0.000 2.627 141 S HA 0.661 5.131 4.470 0.000 0.000 0.283 141 S C -1.241 173.286 174.600 -0.122 0.000 1.127 141 S CA -0.953 57.232 58.200 -0.025 0.000 0.863 141 S CB 1.993 65.273 63.200 0.133 0.000 1.121 141 S HN 0.885 nan 8.310 nan 0.000 0.479 142 N N 0.610 119.072 118.700 -0.395 0.000 2.493 142 N HA 0.287 5.027 4.740 0.000 0.000 0.279 142 N C -2.273 172.838 175.510 -0.665 0.000 1.082 142 N CA -0.256 52.538 53.050 -0.427 0.000 0.963 142 N CB 1.509 39.695 38.487 -0.502 0.000 1.627 142 N HN 0.841 nan 8.380 nan 0.000 0.499 143 H N 0.634 119.643 119.070 -0.102 0.000 2.600 143 H HA 0.380 4.936 4.556 0.000 0.000 0.357 143 H C -1.177 174.160 175.328 0.015 0.000 1.106 143 H CA -0.563 55.465 56.048 -0.034 0.000 1.193 143 H CB 1.954 31.788 29.762 0.119 0.000 1.594 143 H HN 0.333 nan 8.280 nan 0.000 0.526 144 D N 2.647 123.072 120.400 0.041 0.000 2.421 144 D HA 0.110 4.750 4.640 0.000 0.000 0.254 144 D C -0.459 175.818 176.300 -0.037 0.000 1.238 144 D CA -0.419 53.624 54.000 0.072 0.000 0.919 144 D CB 0.451 41.282 40.800 0.051 0.000 1.152 144 D HN 0.401 nan 8.370 nan 0.000 0.552 145 F N 1.518 121.363 119.950 -0.175 0.000 2.797 145 F HA 0.154 4.681 4.527 0.000 0.000 0.302 145 F C 1.531 177.005 175.800 -0.543 0.000 1.130 145 F CA 0.420 58.226 58.000 -0.323 0.000 1.387 145 F CB 0.327 39.100 39.000 -0.380 0.000 1.107 145 F HN 0.519 nan 8.300 nan 0.000 0.577 146 H N -1.762 117.397 119.070 0.149 0.000 2.545 146 H HA 0.202 4.758 4.556 0.000 0.000 0.283 146 H C 0.453 175.807 175.328 0.044 0.000 0.997 146 H CA 0.319 56.421 56.048 0.090 0.000 1.269 146 H CB 0.488 30.297 29.762 0.079 0.000 1.451 146 H HN 0.180 nan 8.280 nan 0.000 0.508 147 Q N -0.773 119.099 119.800 0.120 0.000 2.707 147 Q HA 0.460 4.800 4.340 0.000 0.000 0.307 147 Q C -1.390 174.623 176.000 0.021 0.000 0.934 147 Q CA -1.117 54.726 55.803 0.067 0.000 0.753 147 Q CB 1.678 30.469 28.738 0.088 0.000 1.478 147 Q HN -0.142 nan 8.270 nan 0.000 0.458 148 T N 2.476 117.040 114.554 0.016 0.000 2.758 148 T HA 0.519 4.869 4.350 0.000 0.000 0.285 148 T C -2.448 172.264 174.700 0.019 0.000 0.981 148 T CA -1.193 60.907 62.100 0.000 0.000 0.965 148 T CB 0.986 69.847 68.868 -0.011 0.000 0.927 148 T HN 0.393 nan 8.240 nan 0.000 0.448 149 P HA 0.229 nan 4.420 nan 0.000 0.274 149 P C 0.079 177.392 177.300 0.023 0.000 1.256 149 P CA -0.682 62.435 63.100 0.028 0.000 0.795 149 P CB 0.332 32.052 31.700 0.034 0.000 1.038 150 S N -0.339 115.378 115.700 0.028 0.000 2.580 150 S HA 0.193 4.663 4.470 0.000 0.000 0.266 150 S C 1.404 176.018 174.600 0.023 0.000 1.354 150 S CA 0.098 58.316 58.200 0.030 0.000 1.008 150 S CB -0.028 63.190 63.200 0.030 0.000 0.898 150 S HN 0.528 nan 8.310 nan 0.000 0.555 151 A N 0.654 123.489 122.820 0.026 0.000 1.933 151 A HA -0.091 4.229 4.320 0.000 0.000 0.218 151 A C 2.179 179.779 177.584 0.027 0.000 1.175 151 A CA 1.657 53.706 52.037 0.021 0.000 0.628 151 A CB -1.121 17.894 19.000 0.026 0.000 0.814 151 A HN 1.010 nan 8.150 nan 0.000 0.444 152 E N -0.527 119.692 120.200 0.032 0.000 2.031 152 E HA -0.260 4.090 4.350 0.000 0.000 0.193 152 E C 2.039 178.650 176.600 0.018 0.000 0.994 152 E CA 1.419 57.837 56.400 0.030 0.000 0.800 152 E CB -0.141 29.576 29.700 0.029 0.000 0.752 152 E HN 0.514 nan 8.360 nan 0.000 0.447 153 E N 0.594 120.807 120.200 0.022 0.000 2.070 153 E HA -0.215 4.135 4.350 0.000 0.000 0.197 153 E C 2.035 178.646 176.600 0.018 0.000 1.004 153 E CA 1.781 58.197 56.400 0.027 0.000 0.805 153 E CB -0.228 29.495 29.700 0.039 0.000 0.744 153 E HN 0.337 nan 8.360 nan 0.000 0.451 154 M N -0.676 118.928 119.600 0.008 0.000 2.080 154 M HA -0.173 4.307 4.480 0.000 0.000 0.260 154 M C 2.267 178.561 176.300 -0.010 0.000 1.068 154 M CA 1.423 56.718 55.300 -0.010 0.000 1.109 154 M CB -0.383 32.205 32.600 -0.019 0.000 1.342 154 M HN 0.038 nan 8.290 nan 0.000 0.405 155 V N -0.233 119.682 119.914 0.001 0.000 2.332 155 V HA -0.279 3.841 4.120 0.000 0.000 0.248 155 V C 2.548 178.610 176.094 -0.055 0.000 1.055 155 V CA 2.206 64.502 62.300 -0.006 0.000 1.038 155 V CB -0.834 31.005 31.823 0.027 0.000 0.651 155 V HN 0.560 nan 8.190 nan 0.000 0.450 156 S N -0.435 115.236 115.700 -0.047 0.000 2.370 156 S HA -0.232 4.238 4.470 0.000 0.000 0.226 156 S C 2.175 176.764 174.600 -0.018 0.000 1.033 156 S CA 1.711 59.883 58.200 -0.048 0.000 1.011 156 S CB -0.218 62.972 63.200 -0.016 0.000 0.852 156 S HN 0.589 nan 8.310 nan 0.000 0.457 157 R N 0.199 120.696 120.500 -0.004 0.000 2.066 157 R HA 0.078 4.418 4.340 0.000 0.000 0.232 157 R C 2.446 178.731 176.300 -0.026 0.000 1.131 157 R CA 1.585 57.681 56.100 -0.006 0.000 0.955 157 R CB -0.580 29.698 30.300 -0.036 0.000 0.851 157 R HN 0.405 nan 8.270 nan 0.000 0.432 158 L N 0.310 121.514 121.223 -0.031 0.000 2.042 158 L HA -0.200 4.140 4.340 0.000 0.000 0.210 158 L C 2.560 179.427 176.870 -0.004 0.000 1.076 158 L CA 1.473 56.303 54.840 -0.017 0.000 0.749 158 L CB -0.364 41.694 42.059 -0.002 0.000 0.893 158 L HN 0.168 nan 8.230 nan 0.000 0.432 159 R N 0.040 120.522 120.500 -0.030 0.000 2.115 159 R HA -0.178 4.163 4.340 0.000 0.000 0.230 159 R C 2.280 178.574 176.300 -0.011 0.000 1.111 159 R CA 1.226 57.301 56.100 -0.040 0.000 0.976 159 R CB -0.144 30.071 30.300 -0.142 0.000 0.870 159 R HN 0.237 nan 8.270 nan 0.000 0.445 160 K N 0.910 121.308 120.400 -0.002 0.000 2.103 160 K HA -0.032 4.288 4.320 0.000 0.000 0.204 160 K C 1.950 178.571 176.600 0.036 0.000 1.052 160 K CA 1.112 57.413 56.287 0.023 0.000 0.945 160 K CB 0.052 32.576 32.500 0.040 0.000 0.722 160 K HN -0.002 nan 8.250 nan 0.000 0.443 161 M N 0.451 120.068 119.600 0.028 0.000 2.117 161 M HA -0.201 4.279 4.480 0.000 0.000 0.262 161 M C 2.521 178.853 176.300 0.054 0.000 1.065 161 M CA 1.888 57.210 55.300 0.037 0.000 1.114 161 M CB -0.268 32.345 32.600 0.022 0.000 1.361 161 M HN 0.318 nan 8.290 nan 0.000 0.408 162 Q N 0.284 120.114 119.800 0.050 0.000 2.119 162 Q HA -0.127 4.213 4.340 0.000 0.000 0.201 162 Q C 2.047 178.087 176.000 0.066 0.000 0.972 162 Q CA 1.639 57.481 55.803 0.065 0.000 0.847 162 Q CB -0.065 28.711 28.738 0.062 0.000 0.903 162 Q HN 0.527 nan 8.270 nan 0.000 0.433 163 A N 0.567 123.419 122.820 0.052 0.000 1.940 163 A HA -0.142 4.178 4.320 0.000 0.000 0.219 163 A C 1.838 179.457 177.584 0.059 0.000 1.176 163 A CA 1.101 53.168 52.037 0.050 0.000 0.631 163 A CB -0.616 18.406 19.000 0.037 0.000 0.814 163 A HN 0.460 nan 8.150 nan 0.000 0.446 164 L N -0.994 120.266 121.223 0.062 0.000 2.622 164 L HA 0.135 4.475 4.340 0.000 0.000 0.233 164 L C 1.620 178.538 176.870 0.079 0.000 1.156 164 L CA 0.511 55.390 54.840 0.065 0.000 0.866 164 L CB -0.415 41.682 42.059 0.063 0.000 0.980 164 L HN 0.612 nan 8.230 nan 0.000 0.448 165 G N -0.279 108.582 108.800 0.102 0.000 2.141 165 G HA2 -0.259 3.702 3.960 0.000 0.000 0.242 165 G HA3 -0.259 3.702 3.960 0.000 0.000 0.242 165 G C 0.428 175.449 174.900 0.201 0.000 0.982 165 G CA -0.073 45.123 45.100 0.160 0.000 0.662 165 G HN 0.512 nan 8.290 nan 0.000 0.527 166 A N 0.144 123.048 122.820 0.141 0.000 2.531 166 A HA 0.468 4.789 4.320 0.000 0.000 0.236 166 A C 1.274 178.973 177.584 0.193 0.000 1.062 166 A CA 0.965 53.095 52.037 0.155 0.000 0.760 166 A CB 0.264 19.328 19.000 0.106 0.000 0.995 166 A HN 0.330 nan 8.150 nan 0.000 0.501 167 D N 0.882 121.429 120.400 0.246 0.000 2.194 167 D HA 0.047 4.687 4.640 0.000 0.000 0.204 167 D C 0.095 176.477 176.300 0.137 0.000 0.964 167 D CA 1.384 55.516 54.000 0.219 0.000 0.846 167 D CB 0.212 41.212 40.800 0.333 0.000 0.962 167 D HN 0.528 nan 8.370 nan 0.000 0.490 168 I N 1.857 122.504 120.570 0.128 0.000 2.560 168 I HA 0.190 4.360 4.170 0.000 0.000 0.278 168 I C -2.739 173.427 176.117 0.081 0.000 1.089 168 I CA -1.911 59.442 61.300 0.089 0.000 1.086 168 I CB 2.643 40.693 38.000 0.082 0.000 1.202 168 I HN -0.387 nan 8.210 nan 0.000 0.471 169 P HA 0.207 nan 4.420 nan 0.000 0.271 169 P C -0.960 176.353 177.300 0.021 0.000 1.216 169 P CA -0.278 62.845 63.100 0.038 0.000 0.776 169 P CB 0.806 32.524 31.700 0.031 0.000 0.881 170 K N 2.977 123.370 120.400 -0.011 0.000 2.501 170 K HA 0.683 5.004 4.320 0.000 0.000 0.252 170 K C -1.796 174.723 176.600 -0.134 0.000 0.934 170 K CA -0.768 55.498 56.287 -0.035 0.000 0.797 170 K CB 1.698 34.204 32.500 0.010 0.000 1.270 170 K HN 0.431 nan 8.250 nan 0.000 0.431 171 I N 2.281 122.763 120.570 -0.148 0.000 2.722 171 I HA 0.603 4.773 4.170 0.000 0.000 0.295 171 I C -1.810 174.163 176.117 -0.240 0.000 1.161 171 I CA -0.603 60.551 61.300 -0.244 0.000 1.032 171 I CB 2.186 40.075 38.000 -0.184 0.000 1.244 171 I HN 0.833 nan 8.210 nan 0.000 0.421 172 A N 7.304 129.921 122.820 -0.338 0.000 2.343 172 A HA 0.779 5.099 4.320 0.000 0.000 0.308 172 A C -1.271 176.150 177.584 -0.272 0.000 1.092 172 A CA -0.462 51.407 52.037 -0.280 0.000 0.751 172 A CB 1.497 20.339 19.000 -0.264 0.000 1.203 172 A HN 0.738 nan 8.150 nan 0.000 0.452 173 V N -0.023 119.751 119.914 -0.234 0.000 2.962 173 V HA 0.864 4.985 4.120 0.000 0.000 0.313 173 V C -0.515 175.448 176.094 -0.219 0.000 1.099 173 V CA -1.013 61.168 62.300 -0.200 0.000 0.971 173 V CB 1.864 33.614 31.823 -0.122 0.000 1.028 173 V HN 0.979 nan 8.190 nan 0.000 0.430 174 M N 5.699 125.184 119.600 -0.193 0.000 2.063 174 M HA 0.598 5.078 4.480 0.000 0.000 0.348 174 M C -2.656 173.596 176.300 -0.080 0.000 1.180 174 M CA -2.380 52.821 55.300 -0.165 0.000 1.059 174 M CB 1.250 33.760 32.600 -0.151 0.000 1.544 174 M HN 0.612 nan 8.290 nan 0.000 0.447 175 P HA 0.120 nan 4.420 nan 0.000 0.271 175 P C -1.129 176.164 177.300 -0.011 0.000 1.216 175 P CA 0.093 63.171 63.100 -0.036 0.000 0.771 175 P CB 0.645 32.321 31.700 -0.040 0.000 0.864 176 Q N 0.860 120.665 119.800 0.009 0.000 2.384 176 Q HA 0.131 4.471 4.340 0.000 0.000 0.207 176 Q C 0.752 176.765 176.000 0.022 0.000 0.904 176 Q CA 0.272 56.088 55.803 0.021 0.000 0.933 176 Q CB 0.175 28.932 28.738 0.031 0.000 1.077 176 Q HN 0.628 nan 8.270 nan 0.000 0.522 177 S N -1.709 114.006 115.700 0.024 0.000 2.688 177 S HA 0.400 4.870 4.470 0.000 0.000 0.275 177 S C -0.120 174.495 174.600 0.025 0.000 1.175 177 S CA -1.007 57.212 58.200 0.031 0.000 0.818 177 S CB 1.115 64.347 63.200 0.052 0.000 1.157 177 S HN -0.023 nan 8.310 nan 0.000 0.482 178 K N -0.105 120.312 120.400 0.028 0.000 2.155 178 K HA -0.007 4.313 4.320 0.000 0.000 0.203 178 K C 1.863 178.459 176.600 -0.005 0.000 1.052 178 K CA 1.147 57.438 56.287 0.007 0.000 0.948 178 K CB -0.378 32.126 32.500 0.008 0.000 0.728 178 K HN 0.622 nan 8.250 nan 0.000 0.448 179 H N 1.369 120.426 119.070 -0.021 0.000 2.421 179 H HA -0.123 4.433 4.556 0.000 0.000 0.298 179 H C 0.980 176.288 175.328 -0.033 0.000 1.087 179 H CA 1.409 57.442 56.048 -0.026 0.000 1.330 179 H CB 0.354 30.105 29.762 -0.019 0.000 1.388 179 H HN 0.190 nan 8.280 nan 0.000 0.526 180 D N -0.056 120.357 120.400 0.021 0.000 2.144 180 D HA -0.121 4.519 4.640 0.000 0.000 0.199 180 D C 2.437 178.678 176.300 -0.098 0.000 0.984 180 D CA 0.778 54.769 54.000 -0.015 0.000 0.834 180 D CB -0.104 40.699 40.800 0.005 0.000 0.955 180 D HN 0.225 nan 8.370 nan 0.000 0.465 181 V N 0.965 120.813 119.914 -0.109 0.000 2.343 181 V HA -0.209 3.911 4.120 0.000 0.000 0.247 181 V C 2.656 178.638 176.094 -0.186 0.000 1.051 181 V CA 1.050 63.277 62.300 -0.123 0.000 1.036 181 V CB -0.494 31.274 31.823 -0.091 0.000 0.654 181 V HN 0.196 nan 8.190 nan 0.000 0.451 182 L N -0.038 121.027 121.223 -0.263 0.000 2.046 182 L HA -0.190 4.150 4.340 0.000 0.000 0.208 182 L C 2.697 179.380 176.870 -0.311 0.000 1.077 182 L CA 2.087 56.724 54.840 -0.339 0.000 0.747 182 L CB -1.047 40.732 42.059 -0.467 0.000 0.896 182 L HN 0.369 nan 8.230 nan 0.000 0.432 183 T N 0.304 114.681 114.554 -0.296 0.000 2.720 183 T HA -0.216 4.134 4.350 0.000 0.000 0.268 183 T C 1.898 176.526 174.700 -0.121 0.000 1.037 183 T CA 1.110 63.120 62.100 -0.149 0.000 1.144 183 T CB -0.258 68.583 68.868 -0.045 0.000 0.864 183 T HN 0.186 nan 8.240 nan 0.000 0.444 184 L N 1.001 122.149 121.223 -0.126 0.000 2.012 184 L HA -0.053 4.287 4.340 0.000 0.000 0.210 184 L C 2.294 179.086 176.870 -0.130 0.000 1.073 184 L CA 1.820 56.595 54.840 -0.108 0.000 0.748 184 L CB -0.934 41.065 42.059 -0.101 0.000 0.891 184 L HN 0.338 nan 8.230 nan 0.000 0.431 185 L N -0.479 120.620 121.223 -0.208 0.000 2.079 185 L HA -0.239 4.101 4.340 0.000 0.000 0.210 185 L C 2.476 179.174 176.870 -0.286 0.000 1.081 185 L CA 1.779 56.428 54.840 -0.320 0.000 0.752 185 L CB -0.893 40.800 42.059 -0.610 0.000 0.896 185 L HN 0.303 nan 8.230 nan 0.000 0.433 186 T N -0.186 114.230 114.554 -0.230 0.000 2.746 186 T HA -0.150 4.200 4.350 0.000 0.000 0.267 186 T C 2.032 176.693 174.700 -0.066 0.000 1.039 186 T CA 1.256 63.270 62.100 -0.142 0.000 1.142 186 T CB -0.222 68.585 68.868 -0.101 0.000 0.866 186 T HN 0.453 nan 8.240 nan 0.000 0.444 187 A N 1.507 124.296 122.820 -0.052 0.000 1.902 187 A HA -0.142 4.179 4.320 0.000 0.000 0.217 187 A C 2.560 180.146 177.584 0.004 0.000 1.181 187 A CA 2.134 54.167 52.037 -0.008 0.000 0.623 187 A CB -1.313 17.679 19.000 -0.014 0.000 0.818 187 A HN 0.484 nan 8.150 nan 0.000 0.443 188 T N 0.309 114.852 114.554 -0.018 0.000 2.708 188 T HA -0.119 4.231 4.350 0.000 0.000 0.266 188 T C 1.828 176.546 174.700 0.029 0.000 1.037 188 T CA 1.336 63.445 62.100 0.014 0.000 1.146 188 T CB -0.287 68.596 68.868 0.023 0.000 0.865 188 T HN 0.258 nan 8.240 nan 0.000 0.435 189 L N 1.181 122.416 121.223 0.019 0.000 2.109 189 L HA 0.039 4.379 4.340 0.000 0.000 0.207 189 L C 2.401 179.235 176.870 -0.060 0.000 1.086 189 L CA 1.798 56.652 54.840 0.024 0.000 0.760 189 L CB -0.931 41.166 42.059 0.064 0.000 0.910 189 L HN 0.351 nan 8.230 nan 0.000 0.437 190 E N -0.765 119.407 120.200 -0.046 0.000 2.110 190 E HA -0.300 4.050 4.350 0.000 0.000 0.193 190 E C 2.125 178.719 176.600 -0.010 0.000 0.988 190 E CA 1.427 57.784 56.400 -0.071 0.000 0.804 190 E CB 0.022 29.780 29.700 0.096 0.000 0.745 190 E HN 0.297 nan 8.360 nan 0.000 0.458 191 M N 1.016 120.674 119.600 0.097 0.000 2.086 191 M HA -0.218 4.262 4.480 0.000 0.000 0.261 191 M C 2.184 178.530 176.300 0.077 0.000 1.067 191 M CA 2.079 57.486 55.300 0.177 0.000 1.116 191 M CB -0.341 32.331 32.600 0.120 0.000 1.348 191 M HN 0.078 nan 8.290 nan 0.000 0.407 192 Q N -0.701 119.106 119.800 0.012 0.000 2.170 192 Q HA -0.174 4.166 4.340 0.000 0.000 0.203 192 Q C 1.787 177.747 176.000 -0.066 0.000 0.976 192 Q CA 1.924 57.722 55.803 -0.008 0.000 0.858 192 Q CB -0.405 28.336 28.738 0.005 0.000 0.907 192 Q HN 0.703 nan 8.270 nan 0.000 0.433 193 Q N -1.514 118.178 119.800 -0.181 0.000 2.297 193 Q HA 0.000 4.340 4.340 0.000 0.000 0.203 193 Q C 1.536 177.387 176.000 -0.248 0.000 0.931 193 Q CA 0.857 56.509 55.803 -0.252 0.000 0.885 193 Q CB 0.395 28.892 28.738 -0.403 0.000 0.991 193 Q HN 0.617 nan 8.270 nan 0.000 0.498 194 H N -1.854 117.076 119.070 -0.233 0.000 2.506 194 H HA 0.088 4.644 4.556 0.000 0.000 0.289 194 H C 0.715 175.680 175.328 -0.605 0.000 1.009 194 H CA 0.813 56.546 56.048 -0.525 0.000 1.303 194 H CB 0.309 29.484 29.762 -0.979 0.000 1.453 194 H HN 0.242 nan 8.280 nan 0.000 0.526 195 Y N -0.080 120.299 120.300 0.131 0.000 2.512 195 Y HA 0.513 5.063 4.550 0.000 0.000 0.268 195 Y C 1.314 177.248 175.900 0.057 0.000 1.102 195 Y CA -0.025 58.128 58.100 0.088 0.000 1.261 195 Y CB 0.550 39.059 38.460 0.081 0.000 1.250 195 Y HN -0.009 nan 8.280 nan 0.000 0.506 196 A N 1.587 124.512 122.820 0.176 0.000 2.462 196 A HA 0.195 4.515 4.320 0.000 0.000 0.243 196 A C 0.187 177.822 177.584 0.084 0.000 1.076 196 A CA 0.458 52.566 52.037 0.117 0.000 0.773 196 A CB -0.147 18.902 19.000 0.083 0.000 1.010 196 A HN 0.458 nan 8.150 nan 0.000 0.493 197 D N 0.677 121.123 120.400 0.077 0.000 2.571 197 D HA 0.166 4.807 4.640 0.000 0.000 0.239 197 D C 0.237 176.566 176.300 0.048 0.000 1.267 197 D CA -0.243 53.791 54.000 0.057 0.000 0.823 197 D CB -0.061 40.775 40.800 0.061 0.000 1.056 197 D HN 0.702 nan 8.370 nan 0.000 0.494 198 R N -1.605 118.924 120.500 0.049 0.000 2.733 198 R HA 0.561 4.901 4.340 0.000 0.000 0.272 198 R C -3.390 172.932 176.300 0.036 0.000 1.029 198 R CA -1.570 54.555 56.100 0.041 0.000 0.888 198 R CB 0.109 30.441 30.300 0.054 0.000 1.251 198 R HN -0.290 nan 8.270 nan 0.000 0.464 199 P HA 0.171 nan 4.420 nan 0.000 0.271 199 P C -0.633 176.687 177.300 0.034 0.000 1.218 199 P CA -0.413 62.700 63.100 0.022 0.000 0.780 199 P CB 0.883 32.586 31.700 0.005 0.000 0.901 200 V N 3.576 123.510 119.914 0.034 0.000 2.864 200 V HA 0.482 4.602 4.120 0.000 0.000 0.314 200 V C 0.225 176.342 176.094 0.038 0.000 1.073 200 V CA -0.718 61.605 62.300 0.038 0.000 0.956 200 V CB 2.059 33.904 31.823 0.038 0.000 1.023 200 V HN 0.359 nan 8.190 nan 0.000 0.435 201 I N 3.035 123.630 120.570 0.042 0.000 2.418 201 I HA 0.592 4.762 4.170 0.000 0.000 0.287 201 I C -0.251 175.884 176.117 0.031 0.000 1.008 201 I CA -0.210 61.124 61.300 0.056 0.000 1.104 201 I CB 2.167 40.228 38.000 0.101 0.000 1.264 201 I HN 0.805 nan 8.210 nan 0.000 0.438 202 T N 4.842 119.412 114.554 0.028 0.000 2.903 202 T HA 0.862 5.213 4.350 0.000 0.000 0.299 202 T C -0.664 174.033 174.700 -0.006 0.000 1.093 202 T CA -0.803 61.292 62.100 -0.009 0.000 1.002 202 T CB 2.389 71.249 68.868 -0.015 0.000 1.127 202 T HN 0.546 nan 8.240 nan 0.000 0.488 203 M N 0.200 119.770 119.600 -0.050 0.000 2.471 203 M HA 0.597 5.077 4.480 0.000 0.000 0.284 203 M C -1.467 174.777 176.300 -0.093 0.000 1.203 203 M CA -0.730 54.541 55.300 -0.048 0.000 0.915 203 M CB 1.360 33.938 32.600 -0.038 0.000 1.734 203 M HN 0.698 nan 8.290 nan 0.000 0.485 204 S N 2.543 118.194 115.700 -0.082 0.000 2.433 204 S HA 0.737 5.207 4.470 0.000 0.000 0.310 204 S C -0.231 174.304 174.600 -0.109 0.000 1.097 204 S CA -0.642 57.497 58.200 -0.102 0.000 1.103 204 S CB 0.601 63.753 63.200 -0.080 0.000 0.992 204 S HN 0.739 nan 8.310 nan 0.000 0.469 205 M N 3.771 123.275 119.600 -0.160 0.000 2.055 205 M HA 0.579 5.059 4.480 0.000 0.000 0.279 205 M C 0.775 177.013 176.300 -0.103 0.000 1.236 205 M CA 0.219 55.419 55.300 -0.166 0.000 1.074 205 M CB 0.359 32.777 32.600 -0.303 0.000 1.394 205 M HN 1.016 nan 8.290 nan 0.000 0.492 206 A N 0.170 122.944 122.820 -0.077 0.000 6.702 206 A HA -0.197 4.123 4.320 0.000 0.000 0.279 206 A C 0.852 178.422 177.584 -0.024 0.000 2.141 206 A CA 0.837 52.851 52.037 -0.039 0.000 0.658 206 A CB -1.008 17.969 19.000 -0.039 0.000 1.332 206 A HN 0.985 nan 8.150 nan 0.000 0.388 207 K N 0.138 120.531 120.400 -0.011 0.000 2.057 207 K HA -0.182 4.138 4.320 0.000 0.000 0.207 207 K C 1.790 178.386 176.600 -0.008 0.000 1.049 207 K CA 2.108 58.392 56.287 -0.005 0.000 0.931 207 K CB -0.270 32.231 32.500 0.002 0.000 0.714 207 K HN 0.700 nan 8.250 nan 0.000 0.440 208 E N -0.781 119.412 120.200 -0.012 0.000 2.153 208 E HA -0.127 4.223 4.350 0.000 0.000 0.194 208 E C 1.798 178.385 176.600 -0.021 0.000 0.988 208 E CA 1.068 57.459 56.400 -0.014 0.000 0.811 208 E CB -0.120 29.571 29.700 -0.014 0.000 0.746 208 E HN 0.449 nan 8.360 nan 0.000 0.466 209 G N 0.909 109.690 108.800 -0.031 0.000 2.985 209 G HA2 -0.022 3.938 3.960 0.000 0.000 0.209 209 G HA3 -0.022 3.938 3.960 0.000 0.000 0.209 209 G C 1.539 176.427 174.900 -0.021 0.000 1.165 209 G CA -0.161 44.916 45.100 -0.038 0.000 0.776 209 G HN 0.061 nan 8.290 nan 0.000 0.541 210 V N 0.987 120.895 119.914 -0.010 0.000 2.439 210 V HA -0.275 3.846 4.120 0.000 0.000 0.253 210 V C 2.592 178.695 176.094 0.015 0.000 1.074 210 V CA 1.813 64.115 62.300 0.004 0.000 1.076 210 V CB -0.396 31.430 31.823 0.006 0.000 0.664 210 V HN 0.478 nan 8.190 nan 0.000 0.461 211 I N 1.085 121.666 120.570 0.017 0.000 2.264 211 I HA -0.232 3.938 4.170 0.000 0.000 0.248 211 I C 2.676 178.827 176.117 0.057 0.000 1.111 211 I CA 2.002 63.325 61.300 0.037 0.000 1.382 211 I CB -0.349 37.673 38.000 0.037 0.000 1.060 211 I HN 0.466 nan 8.210 nan 0.000 0.418 212 S N 0.422 116.144 115.700 0.037 0.000 2.419 212 S HA -0.197 4.273 4.470 0.000 0.000 0.233 212 S C 2.156 176.789 174.600 0.056 0.000 1.016 212 S CA 0.904 59.132 58.200 0.047 0.000 0.974 212 S CB -0.698 62.502 63.200 -0.002 0.000 0.786 212 S HN 0.540 nan 8.310 nan 0.000 0.492 213 R N 0.530 121.056 120.500 0.044 0.000 2.189 213 R HA 0.223 4.563 4.340 0.000 0.000 0.218 213 R C 1.689 178.018 176.300 0.048 0.000 1.074 213 R CA 1.177 57.308 56.100 0.051 0.000 0.991 213 R CB -0.351 29.977 30.300 0.048 0.000 0.883 213 R HN 0.483 nan 8.270 nan 0.000 0.457 214 L N -1.379 119.873 121.223 0.048 0.000 2.609 214 L HA 0.303 4.644 4.340 0.000 0.000 0.230 214 L C 1.490 178.380 176.870 0.034 0.000 1.087 214 L CA -0.047 54.815 54.840 0.036 0.000 0.874 214 L CB 0.372 42.449 42.059 0.030 0.000 1.114 214 L HN -0.036 nan 8.230 nan 0.000 0.488 215 A N 0.335 123.196 122.820 0.068 0.000 2.577 215 A HA 0.427 4.747 4.320 0.000 0.000 0.280 215 A C 1.847 179.454 177.584 0.038 0.000 1.331 215 A CA 0.391 52.456 52.037 0.047 0.000 0.935 215 A CB -0.583 18.533 19.000 0.194 0.000 1.082 215 A HN 0.298 nan 8.150 nan 0.000 0.525 216 G N -0.116 108.708 108.800 0.041 0.000 2.471 216 G HA2 -0.209 3.751 3.960 0.000 0.000 0.219 216 G HA3 -0.209 3.751 3.960 0.000 0.000 0.219 216 G C 1.198 176.090 174.900 -0.012 0.000 1.125 216 G CA 1.006 46.128 45.100 0.038 0.000 0.775 216 G HN 0.651 nan 8.290 nan 0.000 0.548 217 E N -0.245 119.926 120.200 -0.048 0.000 2.347 217 E HA -0.010 4.340 4.350 0.000 0.000 0.196 217 E C 2.320 178.847 176.600 -0.122 0.000 1.008 217 E CA 0.348 56.711 56.400 -0.060 0.000 0.852 217 E CB 0.135 29.817 29.700 -0.031 0.000 0.783 217 E HN 0.317 nan 8.360 nan 0.000 0.505 218 V N -0.255 119.505 119.914 -0.257 0.000 2.374 218 V HA -0.099 4.021 4.120 0.000 0.000 0.241 218 V C 1.573 177.408 176.094 -0.432 0.000 1.034 218 V CA 1.342 63.350 62.300 -0.488 0.000 1.037 218 V CB -0.389 30.870 31.823 -0.939 0.000 0.682 218 V HN 0.286 nan 8.190 nan 0.000 0.463 219 F N 0.504 120.446 119.950 -0.014 0.000 2.776 219 F HA 0.461 4.988 4.527 0.000 0.000 0.300 219 F C 1.679 177.465 175.800 -0.023 0.000 1.116 219 F CA 0.671 58.658 58.000 -0.022 0.000 1.375 219 F CB 0.484 39.470 39.000 -0.023 0.000 1.109 219 F HN 0.336 nan 8.300 nan 0.000 0.585 220 G N 0.577 109.437 108.800 0.099 0.000 2.145 220 G HA2 -0.204 3.757 3.960 0.000 0.000 0.145 220 G HA3 -0.204 3.757 3.960 0.000 0.000 0.145 220 G C -0.135 174.797 174.900 0.052 0.000 1.017 220 G CA -0.065 45.069 45.100 0.056 0.000 0.682 220 G HN 0.260 nan 8.290 nan 0.000 0.504 221 S N 0.051 115.785 115.700 0.057 0.000 2.438 221 S HA 0.699 5.169 4.470 0.000 0.000 0.293 221 S C 1.485 176.101 174.600 0.027 0.000 1.141 221 S CA 0.753 58.981 58.200 0.047 0.000 1.080 221 S CB 1.202 64.437 63.200 0.059 0.000 0.978 221 S HN 1.525 nan 8.310 nan 0.000 0.479 222 A N 4.061 126.892 122.820 0.020 0.000 2.167 222 A HA 0.597 4.917 4.320 0.000 0.000 0.214 222 A C 0.959 178.539 177.584 -0.007 0.000 1.151 222 A CA 0.795 52.832 52.037 0.001 0.000 0.735 222 A CB -0.345 18.655 19.000 -0.001 0.000 0.802 222 A HN 1.300 nan 8.150 nan 0.000 0.467 223 A N -2.427 120.400 122.820 0.012 0.000 2.609 223 A HA 0.693 5.013 4.320 0.000 0.000 0.291 223 A C -0.466 177.137 177.584 0.033 0.000 1.096 223 A CA 0.201 52.233 52.037 -0.010 0.000 0.684 223 A CB 0.862 19.845 19.000 -0.028 0.000 1.282 223 A HN 0.497 nan 8.150 nan 0.000 0.412 224 T N -0.224 114.330 114.554 -0.001 0.000 2.894 224 T HA 0.662 5.012 4.350 0.000 0.000 0.309 224 T C -1.750 172.965 174.700 0.024 0.000 1.208 224 T CA -0.270 61.879 62.100 0.081 0.000 1.016 224 T CB 0.503 69.405 68.868 0.056 0.000 1.192 224 T HN 0.485 nan 8.240 nan 0.000 0.491 225 F N 1.726 121.673 119.950 -0.005 0.000 2.399 225 F HA 0.733 5.260 4.527 0.000 0.000 0.334 225 F C 1.115 176.905 175.800 -0.016 0.000 1.097 225 F CA 0.010 58.003 58.000 -0.010 0.000 1.076 225 F CB 1.942 40.938 39.000 -0.006 0.000 1.162 225 F HN 0.754 nan 8.300 nan 0.000 0.495 226 G N 0.362 109.211 108.800 0.082 0.000 2.630 226 G HA2 0.724 4.684 3.960 0.000 0.000 0.296 226 G HA3 0.724 4.684 3.960 0.000 0.000 0.296 226 G C -1.927 172.986 174.900 0.021 0.000 1.285 226 G CA -0.988 44.135 45.100 0.039 0.000 0.958 226 G HN 0.826 nan 8.290 nan 0.000 0.479 227 A N -0.246 122.573 122.820 -0.002 0.000 2.318 227 A HA 0.646 4.967 4.320 0.000 0.000 0.324 227 A C 0.695 178.227 177.584 -0.087 0.000 1.170 227 A CA -0.518 51.505 52.037 -0.023 0.000 0.810 227 A CB 1.761 20.762 19.000 0.003 0.000 1.198 227 A HN 0.766 nan 8.150 nan 0.000 0.484 228 V N 2.436 122.243 119.914 -0.178 0.000 2.426 228 V HA -0.073 4.047 4.120 0.000 0.000 0.242 228 V C 2.137 178.144 176.094 -0.145 0.000 1.036 228 V CA 2.370 64.499 62.300 -0.286 0.000 1.044 228 V CB -0.480 30.861 31.823 -0.803 0.000 0.688 228 V HN 1.057 nan 8.190 nan 0.000 0.462 229 K N -1.372 118.987 120.400 -0.067 0.000 2.494 229 K HA 0.222 4.542 4.320 0.000 0.000 0.201 229 K C 0.912 177.520 176.600 0.014 0.000 1.338 229 K CA -0.142 56.143 56.287 -0.004 0.000 0.935 229 K CB 0.619 33.142 32.500 0.038 0.000 1.514 229 K HN 0.256 nan 8.250 nan 0.000 0.490 230 Q N 1.018 120.836 119.800 0.031 0.000 2.345 230 Q HA 0.550 4.890 4.340 0.000 0.000 0.268 230 Q C -1.317 174.702 176.000 0.031 0.000 1.054 230 Q CA -0.583 55.239 55.803 0.033 0.000 0.835 230 Q CB 2.459 31.222 28.738 0.042 0.000 1.339 230 Q HN 0.385 nan 8.270 nan 0.000 0.447 231 A N 1.285 124.123 122.820 0.030 0.000 2.425 231 A HA 0.187 4.507 4.320 0.000 0.000 0.249 231 A C 0.788 178.392 177.584 0.034 0.000 1.084 231 A CA 0.220 52.279 52.037 0.036 0.000 0.781 231 A CB 0.235 19.256 19.000 0.035 0.000 1.019 231 A HN 0.816 nan 8.150 nan 0.000 0.490 232 S N 0.570 116.293 115.700 0.039 0.000 2.556 232 S HA 0.550 5.020 4.470 0.000 0.000 0.216 232 S C 0.432 175.052 174.600 0.032 0.000 0.970 232 S CA 0.404 58.615 58.200 0.018 0.000 0.912 232 S CB -0.342 62.864 63.200 0.010 0.000 0.790 232 S HN 2.025 nan 8.310 nan 0.000 0.504 233 A N 1.193 124.039 122.820 0.045 0.000 2.586 233 A HA 0.697 5.017 4.320 0.000 0.000 0.291 233 A C -3.293 174.326 177.584 0.058 0.000 1.062 233 A CA -1.481 50.610 52.037 0.090 0.000 0.666 233 A CB -0.001 19.040 19.000 0.069 0.000 1.281 233 A HN 0.136 nan 8.150 nan 0.000 0.421 234 P HA 0.389 nan 4.420 nan 0.000 0.268 234 P C 1.026 178.321 177.300 -0.008 0.000 1.205 234 P CA 1.803 64.921 63.100 0.030 0.000 0.771 234 P CB 0.775 32.496 31.700 0.035 0.000 0.858 235 G N 1.250 110.051 108.800 0.002 0.000 2.199 235 G HA2 -0.257 3.703 3.960 0.000 0.000 0.254 235 G HA3 -0.257 3.703 3.960 0.000 0.000 0.254 235 G C 0.188 175.094 174.900 0.010 0.000 0.982 235 G CA -0.150 44.949 45.100 -0.002 0.000 0.632 235 G HN 0.604 nan 8.290 nan 0.000 0.529 236 Q N 0.414 120.227 119.800 0.021 0.000 2.421 236 Q HA 0.568 4.908 4.340 0.000 0.000 0.255 236 Q C 1.078 177.096 176.000 0.031 0.000 1.013 236 Q CA 0.611 56.438 55.803 0.041 0.000 0.895 236 Q CB 0.943 29.719 28.738 0.063 0.000 1.271 236 Q HN 0.813 nan 8.270 nan 0.000 0.460 237 I N -2.123 118.465 120.570 0.030 0.000 3.133 237 I HA 0.760 4.930 4.170 0.000 0.000 0.311 237 I C -0.459 175.665 176.117 0.012 0.000 1.072 237 I CA -1.582 59.729 61.300 0.018 0.000 1.015 237 I CB 1.361 39.371 38.000 0.016 0.000 1.233 237 I HN 0.538 nan 8.210 nan 0.000 0.473 238 A N 1.824 124.646 122.820 0.004 0.000 2.546 238 A HA 0.298 4.619 4.320 0.000 0.000 0.243 238 A C 1.249 178.829 177.584 -0.006 0.000 1.063 238 A CA 0.127 52.160 52.037 -0.006 0.000 0.757 238 A CB 0.154 19.150 19.000 -0.006 0.000 0.991 238 A HN 1.092 nan 8.150 nan 0.000 0.503 239 V N 1.840 121.745 119.914 -0.015 0.000 2.490 239 V HA -0.332 3.789 4.120 0.000 0.000 0.250 239 V C 1.755 177.849 176.094 0.001 0.000 1.061 239 V CA 2.281 64.578 62.300 -0.004 0.000 1.064 239 V CB -1.693 30.132 31.823 0.002 0.000 0.670 239 V HN 1.022 nan 8.190 nan 0.000 0.461 240 N N 0.474 119.172 118.700 -0.003 0.000 2.120 240 N HA -0.221 4.519 4.740 0.000 0.000 0.188 240 N C 1.460 176.969 175.510 -0.002 0.000 1.024 240 N CA 1.497 54.545 53.050 -0.003 0.000 0.852 240 N CB -0.502 37.981 38.487 -0.006 0.000 1.003 240 N HN 0.420 nan 8.380 nan 0.000 0.424 241 D N 0.872 121.272 120.400 -0.000 0.000 2.084 241 D HA -0.115 4.526 4.640 0.000 0.000 0.194 241 D C 2.019 178.321 176.300 0.004 0.000 0.990 241 D CA 0.546 54.547 54.000 0.002 0.000 0.826 241 D CB -0.520 40.282 40.800 0.003 0.000 0.971 241 D HN 0.174 nan 8.370 nan 0.000 0.453 242 L N 1.269 122.495 121.223 0.005 0.000 2.021 242 L HA -0.196 4.144 4.340 0.000 0.000 0.215 242 L C 2.239 179.111 176.870 0.003 0.000 1.074 242 L CA 1.871 56.715 54.840 0.007 0.000 0.760 242 L CB -0.531 41.533 42.059 0.009 0.000 0.889 242 L HN -0.089 nan 8.230 nan 0.000 0.433 243 R N -1.100 119.400 120.500 -0.000 0.000 2.096 243 R HA -0.123 4.217 4.340 0.000 0.000 0.235 243 R C 2.204 178.503 176.300 -0.002 0.000 1.127 243 R CA 1.478 57.575 56.100 -0.005 0.000 0.968 243 R CB -0.178 30.119 30.300 -0.005 0.000 0.861 243 R HN 0.529 nan 8.270 nan 0.000 0.440 244 S N 0.022 115.722 115.700 0.000 0.000 2.359 244 S HA -0.135 4.335 4.470 0.000 0.000 0.224 244 S C 1.967 176.571 174.600 0.006 0.000 1.035 244 S CA 1.508 59.709 58.200 0.003 0.000 1.018 244 S CB -0.300 62.902 63.200 0.003 0.000 0.876 244 S HN 0.161 nan 8.310 nan 0.000 0.448 245 V N 2.511 122.428 119.914 0.006 0.000 2.332 245 V HA -0.177 3.943 4.120 0.000 0.000 0.248 245 V C 2.177 178.277 176.094 0.010 0.000 1.055 245 V CA 1.547 63.852 62.300 0.008 0.000 1.038 245 V CB -0.966 30.863 31.823 0.009 0.000 0.651 245 V HN 0.422 nan 8.190 nan 0.000 0.450 246 L N -0.874 120.352 121.223 0.005 0.000 2.131 246 L HA -0.172 4.168 4.340 0.000 0.000 0.210 246 L C 2.630 179.515 176.870 0.026 0.000 1.092 246 L CA 1.291 56.131 54.840 0.001 0.000 0.759 246 L CB -0.623 41.420 42.059 -0.027 0.000 0.903 246 L HN 0.309 nan 8.230 nan 0.000 0.435 247 M N -0.330 119.287 119.600 0.028 0.000 2.086 247 M HA -0.182 4.298 4.480 0.000 0.000 0.261 247 M C 2.399 178.741 176.300 0.069 0.000 1.067 247 M CA 1.971 57.307 55.300 0.060 0.000 1.116 247 M CB -0.825 31.797 32.600 0.036 0.000 1.348 247 M HN 0.218 nan 8.290 nan 0.000 0.407 248 I N 0.328 120.919 120.570 0.035 0.000 2.286 248 I HA -0.264 3.906 4.170 0.000 0.000 0.248 248 I C 2.384 178.512 176.117 0.019 0.000 1.115 248 I CA 0.724 62.035 61.300 0.019 0.000 1.392 248 I CB -0.353 37.652 38.000 0.009 0.000 1.065 248 I HN 0.180 nan 8.210 nan 0.000 0.418 249 L N 0.051 121.291 121.223 0.028 0.000 2.156 249 L HA -0.221 4.120 4.340 0.000 0.000 0.208 249 L C 2.480 179.378 176.870 0.046 0.000 1.095 249 L CA 1.848 56.698 54.840 0.017 0.000 0.770 249 L CB -1.221 40.842 42.059 0.007 0.000 0.914 249 L HN 0.351 nan 8.230 nan 0.000 0.439 250 H N -0.768 118.279 119.070 -0.037 0.000 2.357 250 H HA -0.072 4.484 4.556 0.000 0.000 0.301 250 H C 0.922 176.230 175.328 -0.033 0.000 1.082 250 H CA 1.319 57.345 56.048 -0.037 0.000 1.342 250 H CB 0.555 30.299 29.762 -0.030 0.000 1.389 250 H HN 0.344 nan 8.280 nan 0.000 0.511 251 N N 0.783 119.429 118.700 -0.089 0.000 2.270 251 N HA 0.099 4.839 4.740 0.000 0.000 0.198 251 N C 0.392 175.848 175.510 -0.090 0.000 1.117 251 N CA 0.376 53.341 53.050 -0.141 0.000 0.845 251 N CB 0.489 38.937 38.487 -0.066 0.000 0.980 251 N HN 0.276 nan 8.380 nan 0.000 0.486 252 A N 0.000 122.782 122.820 -0.064 0.000 2.254 252 A HA 0.000 4.320 4.320 0.000 0.000 0.244 252 A CA 0.000 52.007 52.037 -0.049 0.000 0.836 252 A CB 0.000 18.976 19.000 -0.041 0.000 0.831 252 A HN 0.000 nan 8.150 nan 0.000 0.486