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 2p5b_1_B DATA FIRST_RESID 10 DATA SEQUENCE PSARIMTFYP TMEEFRNFSR YIAYIESQGA HRAGLAKVVP PKEWKPRASY DATA SEQUENCE DDIDDLVIPA PIQQLVTGQS GLFTQYNIQK KAMTVREFRK IANSDKYCTP DATA SEQUENCE RYSEFEELER KYWKNLTFNP PIYGADVNGT LYEKHVDEWN IGRLRTILDL DATA SEQUENCE VEKESGITIE GVNTPYLYFG MWKTSFAWHT EDMDLYSINY LHFGEPKSWY DATA SEQUENCE SVPPEHGKRL ERLAKGFFPG SAQSCEAFLR HKMTLISPLM LKKYGIPFDK DATA SEQUENCE VTQEAGEFMI TFPYGYHAGF NHGFNCAEST NFATRRWIEY GKQAVLCSCR DATA SEQUENCE KDMVKISMDV FVRKFQPERY KLWKAGKDNT VIDHTLP 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 10 P HA 0.000 nan 4.420 nan 0.000 0.216 10 P C 0.000 177.293 177.300 -0.011 0.000 1.155 10 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 10 P CB 0.000 31.709 31.700 0.014 0.000 0.726 11 S N -0.759 114.932 115.700 -0.014 0.000 2.871 11 S HA 0.451 4.924 4.470 0.006 0.000 0.254 11 S C 0.618 175.190 174.600 -0.046 0.000 1.088 11 S CA 0.443 58.625 58.200 -0.031 0.000 1.166 11 S CB -1.545 61.635 63.200 -0.033 0.000 0.826 11 S HN 0.685 nan 8.310 nan 0.000 0.471 12 A N 1.356 124.160 122.820 -0.028 0.000 2.643 12 A HA 0.437 4.761 4.320 0.006 0.000 0.295 12 A C 0.421 177.998 177.584 -0.012 0.000 1.065 12 A CA -0.586 51.434 52.037 -0.029 0.000 0.986 12 A CB 0.314 19.323 19.000 0.016 0.000 1.212 12 A HN 0.452 nan 8.150 nan 0.000 0.516 13 R N -0.210 120.276 120.500 -0.022 0.000 2.532 13 R HA 0.513 4.856 4.340 0.006 0.000 0.272 13 R C -0.547 175.746 176.300 -0.012 0.000 1.032 13 R CA -0.678 55.414 56.100 -0.014 0.000 1.089 13 R CB 1.106 31.391 30.300 -0.025 0.000 1.098 13 R HN 0.363 nan 8.270 nan 0.000 0.526 14 I N 3.289 123.862 120.570 0.005 0.000 2.587 14 I HA -0.039 4.135 4.170 0.006 0.000 0.284 14 I C 0.527 176.632 176.117 -0.020 0.000 1.134 14 I CA 0.822 62.130 61.300 0.013 0.000 1.410 14 I CB 0.262 38.272 38.000 0.017 0.000 1.392 14 I HN 0.308 nan 8.210 nan 0.000 0.545 15 M N 5.328 124.923 119.600 -0.008 0.000 2.528 15 M HA 0.427 4.910 4.480 0.006 0.000 0.318 15 M C -0.194 176.018 176.300 -0.146 0.000 1.195 15 M CA -0.361 54.863 55.300 -0.127 0.000 1.000 15 M CB 1.808 34.306 32.600 -0.170 0.000 1.615 15 M HN 0.428 nan 8.290 nan 0.000 0.469 16 T N 1.531 115.886 114.554 -0.332 0.000 2.841 16 T HA 0.713 5.066 4.350 0.006 0.000 0.283 16 T C -1.237 173.184 174.700 -0.465 0.000 1.000 16 T CA -0.424 61.534 62.100 -0.236 0.000 0.977 16 T CB 0.827 69.618 68.868 -0.127 0.000 0.979 16 T HN 0.287 nan 8.240 nan 0.000 0.446 17 F N 1.416 121.352 119.950 -0.024 0.000 2.546 17 F HA 0.558 5.088 4.527 0.006 0.000 0.320 17 F C -0.734 175.018 175.800 -0.081 0.000 1.076 17 F CA -1.079 57.004 58.000 0.138 0.000 0.928 17 F CB 1.591 40.774 39.000 0.304 0.000 1.189 17 F HN 0.498 nan 8.300 nan 0.000 0.465 18 Y N 2.480 122.945 120.300 0.275 0.000 2.787 18 Y HA 0.335 4.889 4.550 0.007 0.000 0.352 18 Y C -2.312 173.633 175.900 0.075 0.000 1.027 18 Y CA -2.630 55.529 58.100 0.098 0.000 1.219 18 Y CB 0.007 38.488 38.460 0.036 0.000 1.110 18 Y HN 0.261 nan 8.280 nan 0.000 0.614 19 P HA 0.118 nan 4.420 nan 0.000 0.274 19 P C 0.220 177.435 177.300 -0.142 0.000 1.231 19 P CA -0.160 62.870 63.100 -0.116 0.000 0.790 19 P CB 1.528 32.800 31.700 -0.713 0.000 0.951 20 T N -1.166 113.336 114.554 -0.087 0.000 2.816 20 T HA 0.156 4.509 4.350 0.006 0.000 0.282 20 T C 1.274 175.921 174.700 -0.090 0.000 0.993 20 T CA -0.598 61.460 62.100 -0.070 0.000 0.994 20 T CB 0.326 69.177 68.868 -0.028 0.000 1.025 20 T HN 0.252 nan 8.240 nan 0.000 0.529 21 M N 0.283 119.851 119.600 -0.054 0.000 2.279 21 M HA -0.020 4.464 4.480 0.006 0.000 0.264 21 M C 1.992 178.318 176.300 0.043 0.000 1.062 21 M CA 1.498 56.800 55.300 0.003 0.000 1.099 21 M CB -1.122 31.498 32.600 0.034 0.000 1.394 21 M HN 0.715 nan 8.290 nan 0.000 0.426 22 E N 0.344 120.551 120.200 0.012 0.000 2.072 22 E HA -0.160 4.193 4.350 0.006 0.000 0.191 22 E C 1.915 178.515 176.600 -0.001 0.000 0.985 22 E CA 1.502 57.909 56.400 0.012 0.000 0.801 22 E CB -0.196 29.505 29.700 0.002 0.000 0.750 22 E HN 0.692 nan 8.360 nan 0.000 0.452 23 E N -0.381 119.800 120.200 -0.032 0.000 2.107 23 E HA -0.126 4.227 4.350 0.006 0.000 0.191 23 E C 1.899 178.436 176.600 -0.104 0.000 0.982 23 E CA 0.403 56.773 56.400 -0.051 0.000 0.809 23 E CB -0.240 29.416 29.700 -0.073 0.000 0.756 23 E HN 0.127 nan 8.360 nan 0.000 0.459 24 F N 2.321 122.060 119.950 -0.352 0.000 2.293 24 F HA -0.078 4.452 4.527 0.005 0.000 0.300 24 F C 2.334 178.078 175.800 -0.092 0.000 1.086 24 F CA 1.065 58.813 58.000 -0.421 0.000 1.375 24 F CB 0.010 38.650 39.000 -0.600 0.000 1.045 24 F HN -0.204 nan 8.300 nan 0.000 0.516 25 R N 0.505 121.001 120.500 -0.005 0.000 2.083 25 R HA -0.192 4.152 4.340 0.006 0.000 0.237 25 R C 0.623 176.905 176.300 -0.031 0.000 1.137 25 R CA 1.420 57.517 56.100 -0.004 0.000 0.951 25 R CB -0.457 29.862 30.300 0.032 0.000 0.851 25 R HN 0.126 nan 8.270 nan 0.000 0.434 26 N N 0.452 119.141 118.700 -0.019 0.000 2.439 26 N HA -0.043 4.701 4.740 0.006 0.000 0.249 26 N C 0.103 175.575 175.510 -0.062 0.000 1.003 26 N CA -0.076 52.953 53.050 -0.035 0.000 0.942 26 N CB 0.786 39.259 38.487 -0.025 0.000 1.115 26 N HN 0.061 nan 8.380 nan 0.000 0.505 27 F N 3.863 123.603 119.950 -0.350 0.000 2.014 27 F HA -0.208 4.325 4.527 0.009 0.000 0.295 27 F C 2.479 177.975 175.800 -0.506 0.000 1.145 27 F CA 2.217 59.812 58.000 -0.675 0.000 1.178 27 F CB -0.605 37.790 39.000 -1.008 0.000 0.972 27 F HN 0.602 nan 8.300 nan 0.000 0.476 28 S N 0.696 116.144 115.700 -0.421 0.000 2.387 28 S HA -0.306 4.168 4.470 0.006 0.000 0.230 28 S C 2.280 176.683 174.600 -0.328 0.000 1.035 28 S CA 1.409 59.350 58.200 -0.432 0.000 1.014 28 S CB -0.971 62.112 63.200 -0.196 0.000 0.836 28 S HN 0.575 nan 8.310 nan 0.000 0.466 29 R N -0.420 119.966 120.500 -0.192 0.000 2.066 29 R HA -0.121 4.223 4.340 0.006 0.000 0.232 29 R C 2.290 178.559 176.300 -0.052 0.000 1.131 29 R CA 1.482 57.528 56.100 -0.089 0.000 0.955 29 R CB -0.557 29.726 30.300 -0.028 0.000 0.851 29 R HN 0.516 nan 8.270 nan 0.000 0.432 30 Y N 1.222 121.406 120.300 -0.194 0.000 2.181 30 Y HA -0.199 4.354 4.550 0.005 0.000 0.288 30 Y C 2.083 177.881 175.900 -0.171 0.000 1.146 30 Y CA 1.291 59.337 58.100 -0.090 0.000 1.164 30 Y CB -0.134 38.326 38.460 -0.000 0.000 0.982 30 Y HN 0.039 nan 8.280 nan 0.000 0.515 31 I N 0.025 120.348 120.570 -0.413 0.000 2.163 31 I HA -0.339 3.834 4.170 0.006 0.000 0.243 31 I C 2.617 178.570 176.117 -0.274 0.000 1.085 31 I CA 1.661 62.696 61.300 -0.442 0.000 1.347 31 I CB -1.948 35.661 38.000 -0.653 0.000 1.044 31 I HN 0.289 nan 8.210 nan 0.000 0.408 32 A N -0.111 122.574 122.820 -0.226 0.000 1.933 32 A HA -0.274 4.049 4.320 0.006 0.000 0.218 32 A C 2.353 179.843 177.584 -0.158 0.000 1.175 32 A CA 1.487 53.436 52.037 -0.148 0.000 0.628 32 A CB -1.044 17.896 19.000 -0.100 0.000 0.814 32 A HN 0.498 nan 8.150 nan 0.000 0.444 33 Y N 1.582 121.707 120.300 -0.291 0.000 2.145 33 Y HA -0.195 4.358 4.550 0.005 0.000 0.286 33 Y C 2.047 177.701 175.900 -0.410 0.000 1.145 33 Y CA 1.748 59.657 58.100 -0.318 0.000 1.148 33 Y CB -0.401 37.832 38.460 -0.379 0.000 0.981 33 Y HN 0.422 nan 8.280 nan 0.000 0.507 34 I N -1.791 118.233 120.570 -0.910 0.000 2.493 34 I HA -0.151 4.023 4.170 0.006 0.000 0.254 34 I C 1.680 177.496 176.117 -0.502 0.000 1.160 34 I CA 1.724 62.373 61.300 -1.084 0.000 1.445 34 I CB -0.613 36.618 38.000 -1.281 0.000 1.086 34 I HN 0.221 nan 8.210 nan 0.000 0.433 35 E N 1.946 121.968 120.200 -0.295 0.000 2.208 35 E HA -0.140 4.213 4.350 0.006 0.000 0.193 35 E C 2.401 178.940 176.600 -0.102 0.000 0.988 35 E CA 1.488 57.813 56.400 -0.125 0.000 0.828 35 E CB -0.080 29.469 29.700 -0.252 0.000 0.763 35 E HN 0.739 nan 8.360 nan 0.000 0.478 36 S N 0.796 116.368 115.700 -0.213 0.000 2.447 36 S HA -0.102 4.372 4.470 0.006 0.000 0.233 36 S C 1.699 176.215 174.600 -0.140 0.000 1.006 36 S CA 0.650 58.761 58.200 -0.148 0.000 0.957 36 S CB 0.081 63.194 63.200 -0.145 0.000 0.773 36 S HN 0.084 nan 8.310 nan 0.000 0.507 37 Q N 0.573 120.240 119.800 -0.222 0.000 2.280 37 Q HA 0.312 4.656 4.340 0.006 0.000 0.201 37 Q C 1.345 177.332 176.000 -0.022 0.000 0.890 37 Q CA 0.568 56.306 55.803 -0.108 0.000 0.947 37 Q CB 0.059 28.750 28.738 -0.078 0.000 1.081 37 Q HN 0.777 nan 8.270 nan 0.000 0.502 38 G N 0.669 109.462 108.800 -0.012 0.000 2.143 38 G HA2 -0.369 3.594 3.960 0.006 0.000 0.249 38 G HA3 -0.369 3.594 3.960 0.006 0.000 0.249 38 G C 1.040 175.795 174.900 -0.241 0.000 0.981 38 G CA 0.607 45.638 45.100 -0.115 0.000 0.665 38 G HN 0.480 nan 8.290 nan 0.000 0.528 39 A N 0.675 123.443 122.820 -0.087 0.000 1.978 39 A HA -0.065 4.259 4.320 0.006 0.000 0.220 39 A C 2.035 179.253 177.584 -0.610 0.000 1.170 39 A CA 2.217 54.181 52.037 -0.122 0.000 0.636 39 A CB -0.719 18.327 19.000 0.077 0.000 0.810 39 A HN 1.230 nan 8.150 nan 0.000 0.448 40 H N -1.032 117.450 119.070 -0.980 0.000 2.491 40 H HA 0.036 4.595 4.556 0.005 0.000 0.290 40 H C 1.646 176.637 175.328 -0.561 0.000 1.050 40 H CA 1.025 56.218 56.048 -1.425 0.000 1.309 40 H CB -0.435 28.787 29.762 -0.900 0.000 1.392 40 H HN 0.343 nan 8.280 nan 0.000 0.554 41 R N 1.153 121.155 120.500 -0.829 0.000 2.105 41 R HA -0.013 4.331 4.340 0.006 0.000 0.239 41 R C 2.367 178.550 176.300 -0.196 0.000 1.135 41 R CA 1.316 57.149 56.100 -0.446 0.000 0.967 41 R CB -0.756 29.323 30.300 -0.369 0.000 0.861 41 R HN 0.508 nan 8.270 nan 0.000 0.442 42 A N -0.611 122.112 122.820 -0.162 0.000 2.072 42 A HA 0.213 4.536 4.320 0.006 0.000 0.216 42 A C 1.636 179.259 177.584 0.065 0.000 1.156 42 A CA 1.284 53.314 52.037 -0.013 0.000 0.701 42 A CB -0.087 18.919 19.000 0.011 0.000 0.816 42 A HN 0.443 nan 8.150 nan 0.000 0.458 43 G N -2.030 106.791 108.800 0.035 0.000 2.199 43 G HA2 -0.190 3.773 3.960 0.006 0.000 0.254 43 G HA3 -0.190 3.773 3.960 0.006 0.000 0.254 43 G C 0.028 175.142 174.900 0.356 0.000 0.982 43 G CA 0.409 45.630 45.100 0.200 0.000 0.632 43 G HN 0.789 nan 8.290 nan 0.000 0.529 44 L N -0.174 121.233 121.223 0.306 0.000 2.505 44 L HA 0.735 5.078 4.340 0.006 0.000 0.259 44 L C -0.709 176.306 176.870 0.243 0.000 0.952 44 L CA -0.289 54.675 54.840 0.207 0.000 0.840 44 L CB 2.100 44.196 42.059 0.063 0.000 1.358 44 L HN 0.752 nan 8.230 nan 0.000 0.409 45 A N 3.584 126.544 122.820 0.234 0.000 2.549 45 A HA 0.624 4.948 4.320 0.006 0.000 0.297 45 A C -1.716 175.936 177.584 0.113 0.000 1.061 45 A CA -0.667 51.528 52.037 0.262 0.000 0.690 45 A CB 2.339 21.658 19.000 0.531 0.000 1.287 45 A HN 0.606 nan 8.150 nan 0.000 0.402 46 K N 1.164 121.626 120.400 0.103 0.000 2.164 46 K HA 0.720 5.044 4.320 0.006 0.000 0.258 46 K C -1.646 175.040 176.600 0.143 0.000 0.951 46 K CA -0.421 55.884 56.287 0.029 0.000 0.844 46 K CB 1.656 34.105 32.500 -0.085 0.000 1.099 46 K HN 0.461 nan 8.250 nan 0.000 0.435 47 V N 4.192 124.191 119.914 0.142 0.000 2.482 47 V HA 0.247 4.371 4.120 0.006 0.000 0.295 47 V C -0.707 175.372 176.094 -0.025 0.000 1.026 47 V CA -1.019 61.355 62.300 0.122 0.000 0.856 47 V CB 1.702 33.651 31.823 0.210 0.000 1.001 47 V HN 0.548 nan 8.190 nan 0.000 0.424 48 V N 7.624 127.388 119.914 -0.250 0.000 2.406 48 V HA 0.354 4.478 4.120 0.006 0.000 0.272 48 V C -2.139 173.771 176.094 -0.307 0.000 1.043 48 V CA -1.741 60.397 62.300 -0.271 0.000 0.915 48 V CB 1.426 32.962 31.823 -0.478 0.000 0.988 48 V HN 0.712 nan 8.190 nan 0.000 0.466 49 P HA 0.271 nan 4.420 nan 0.000 0.274 49 P C -2.589 174.424 177.300 -0.479 0.000 1.237 49 P CA -1.677 60.955 63.100 -0.780 0.000 0.793 49 P CB -0.180 31.098 31.700 -0.704 0.000 0.977 50 P HA -0.025 nan 4.420 nan 0.000 0.265 50 P C 0.711 177.965 177.300 -0.077 0.000 1.193 50 P CA 0.034 62.987 63.100 -0.244 0.000 0.765 50 P CB 0.682 32.237 31.700 -0.242 0.000 0.823 51 K N 2.701 123.094 120.400 -0.012 0.000 2.173 51 K HA -0.211 4.112 4.320 0.006 0.000 0.207 51 K C 0.660 177.293 176.600 0.055 0.000 1.046 51 K CA 1.906 58.214 56.287 0.034 0.000 0.929 51 K CB -0.488 32.030 32.500 0.030 0.000 0.720 51 K HN 0.362 nan 8.250 nan 0.000 0.453 52 E N -0.203 120.029 120.200 0.053 0.000 2.403 52 E HA 0.041 4.394 4.350 0.006 0.000 0.187 52 E C -0.453 176.212 176.600 0.109 0.000 1.073 52 E CA -0.187 56.250 56.400 0.061 0.000 0.888 52 E CB -0.359 29.369 29.700 0.047 0.000 1.035 52 E HN 0.465 nan 8.360 nan 0.000 0.471 53 W N 1.500 122.756 121.300 -0.074 0.000 2.551 53 W HA 0.568 5.231 4.660 0.004 0.000 0.330 53 W C -0.839 175.665 176.519 -0.026 0.000 1.063 53 W CA -0.779 56.531 57.345 -0.058 0.000 1.222 53 W CB 1.116 30.479 29.460 -0.162 0.000 1.349 53 W HN -0.362 nan 8.180 nan 0.000 0.536 54 K N 6.027 125.849 120.400 -0.964 0.000 2.543 54 K HA 0.202 4.526 4.320 0.006 0.000 0.255 54 K C -2.159 173.677 176.600 -1.273 0.000 0.934 54 K CA -1.475 54.254 56.287 -0.929 0.000 0.810 54 K CB 2.394 34.675 32.500 -0.366 0.000 1.315 54 K HN 0.308 nan 8.250 nan 0.000 0.433 55 P HA 0.044 nan 4.420 nan 0.000 0.239 55 P C -0.162 176.810 177.300 -0.546 0.000 1.188 55 P CA 0.417 62.937 63.100 -0.967 0.000 0.794 55 P CB 1.226 32.123 31.700 -1.338 0.000 0.937 56 R N -1.456 118.787 120.500 -0.429 0.000 2.707 56 R HA 0.596 4.939 4.340 0.006 0.000 0.272 56 R C 0.567 176.664 176.300 -0.338 0.000 1.011 56 R CA -0.236 55.641 56.100 -0.373 0.000 0.893 56 R CB 1.210 31.185 30.300 -0.541 0.000 1.233 56 R HN -0.235 nan 8.270 nan 0.000 0.464 57 A N 1.475 124.142 122.820 -0.256 0.000 1.855 57 A HA 0.080 4.404 4.320 0.006 0.000 0.215 57 A C 0.318 177.770 177.584 -0.219 0.000 1.191 57 A CA 1.616 53.544 52.037 -0.181 0.000 0.613 57 A CB -0.286 18.643 19.000 -0.117 0.000 0.829 57 A HN 0.799 nan 8.150 nan 0.000 0.442 58 S N -3.699 111.811 115.700 -0.318 0.000 2.588 58 S HA 0.578 5.052 4.470 0.006 0.000 0.269 58 S C -1.001 173.355 174.600 -0.407 0.000 1.157 58 S CA -0.574 57.461 58.200 -0.276 0.000 0.824 58 S CB 0.384 63.522 63.200 -0.104 0.000 1.126 58 S HN 0.272 nan 8.310 nan 0.000 0.464 59 Y N 0.309 120.567 120.300 -0.069 0.000 2.781 59 Y HA 0.381 4.932 4.550 0.002 0.000 0.326 59 Y C 0.121 175.950 175.900 -0.119 0.000 1.019 59 Y CA -0.799 57.246 58.100 -0.092 0.000 1.372 59 Y CB 0.206 38.540 38.460 -0.210 0.000 1.260 59 Y HN 0.614 nan 8.280 nan 0.000 0.546 60 D N 0.779 121.189 120.400 0.017 0.000 2.587 60 D HA 0.046 4.690 4.640 0.006 0.000 0.233 60 D C -0.136 176.171 176.300 0.012 0.000 1.213 60 D CA 0.376 54.380 54.000 0.006 0.000 0.827 60 D CB 0.094 40.890 40.800 -0.006 0.000 1.006 60 D HN 0.620 nan 8.370 nan 0.000 0.490 61 D N -0.524 119.895 120.400 0.031 0.000 2.822 61 D HA 0.056 4.699 4.640 0.006 0.000 0.327 61 D C 1.055 177.389 176.300 0.056 0.000 1.577 61 D CA -0.338 53.679 54.000 0.029 0.000 0.785 61 D CB -0.622 40.183 40.800 0.009 0.000 1.199 61 D HN 0.278 nan 8.370 nan 0.000 0.443 62 I N -4.528 116.094 120.570 0.088 0.000 4.240 62 I HA 0.374 4.548 4.170 0.006 0.000 0.331 62 I C 0.491 176.655 176.117 0.077 0.000 1.381 62 I CA -0.286 61.083 61.300 0.116 0.000 1.136 62 I CB 0.560 38.701 38.000 0.235 0.000 1.137 62 I HN -0.314 nan 8.210 nan 0.000 0.411 63 D N 2.663 123.097 120.400 0.057 0.000 2.311 63 D HA -0.166 4.478 4.640 0.006 0.000 0.212 63 D C 1.154 177.457 176.300 0.005 0.000 0.972 63 D CA 1.396 55.415 54.000 0.031 0.000 0.887 63 D CB 0.062 40.874 40.800 0.019 0.000 0.915 63 D HN 0.538 nan 8.370 nan 0.000 0.497 64 D N -0.778 119.627 120.400 0.009 0.000 2.327 64 D HA 0.018 4.661 4.640 0.006 0.000 0.205 64 D C 0.562 176.854 176.300 -0.013 0.000 0.989 64 D CA -0.238 53.761 54.000 -0.001 0.000 0.873 64 D CB 0.219 41.023 40.800 0.006 0.000 0.955 64 D HN 0.074 nan 8.370 nan 0.000 0.515 65 L N 1.490 122.708 121.223 -0.009 0.000 2.593 65 L HA -0.009 4.335 4.340 0.006 0.000 0.287 65 L C -0.504 176.320 176.870 -0.078 0.000 1.243 65 L CA 0.323 55.150 54.840 -0.021 0.000 0.890 65 L CB 0.501 42.566 42.059 0.009 0.000 1.134 65 L HN -0.200 nan 8.230 nan 0.000 0.502 66 V N 7.094 126.974 119.914 -0.057 0.000 2.427 66 V HA 0.321 4.445 4.120 0.006 0.000 0.286 66 V C 0.397 176.434 176.094 -0.095 0.000 1.034 66 V CA -0.427 61.830 62.300 -0.071 0.000 0.893 66 V CB 1.433 33.233 31.823 -0.039 0.000 0.982 66 V HN 0.574 nan 8.190 nan 0.000 0.452 67 I N 8.056 128.550 120.570 -0.126 0.000 2.313 67 I HA 0.240 4.414 4.170 0.006 0.000 0.286 67 I C -1.000 175.064 176.117 -0.089 0.000 1.091 67 I CA -1.604 59.614 61.300 -0.136 0.000 1.216 67 I CB 1.577 39.454 38.000 -0.205 0.000 1.434 67 I HN 0.525 nan 8.210 nan 0.000 0.487 68 P HA -0.182 nan 4.420 nan 0.000 0.216 68 P C 0.484 177.751 177.300 -0.056 0.000 1.150 68 P CA 1.218 64.283 63.100 -0.059 0.000 0.843 68 P CB 0.442 32.107 31.700 -0.059 0.000 0.787 69 A N -0.069 122.704 122.820 -0.077 0.000 3.266 69 A HA 0.469 4.793 4.320 0.006 0.000 0.310 69 A C -2.614 174.932 177.584 -0.062 0.000 1.066 69 A CA -1.315 50.686 52.037 -0.060 0.000 0.839 69 A CB 0.330 19.291 19.000 -0.065 0.000 1.192 69 A HN 0.055 nan 8.150 nan 0.000 0.496 70 P HA 0.491 nan 4.420 nan 0.000 0.272 70 P C -0.318 177.007 177.300 0.040 0.000 1.223 70 P CA 0.074 63.178 63.100 0.006 0.000 0.784 70 P CB 1.103 32.843 31.700 0.066 0.000 0.923 71 I N -2.151 118.468 120.570 0.081 0.000 2.689 71 I HA 0.548 4.721 4.170 0.006 0.000 0.299 71 I C -0.519 175.680 176.117 0.137 0.000 1.059 71 I CA -1.412 59.944 61.300 0.095 0.000 1.055 71 I CB 2.349 40.401 38.000 0.087 0.000 1.243 71 I HN 0.225 nan 8.210 nan 0.000 0.425 72 Q N 3.784 123.649 119.800 0.109 0.000 2.290 72 Q HA 0.358 4.702 4.340 0.006 0.000 0.259 72 Q C -1.181 174.885 176.000 0.111 0.000 0.941 72 Q CA -0.579 55.285 55.803 0.102 0.000 0.912 72 Q CB 1.535 30.320 28.738 0.078 0.000 1.244 72 Q HN 0.677 nan 8.270 nan 0.000 0.441 73 Q N 3.802 123.665 119.800 0.105 0.000 2.441 73 Q HA 0.237 4.580 4.340 0.006 0.000 0.234 73 Q C -1.025 175.020 176.000 0.075 0.000 1.078 73 Q CA -0.477 55.383 55.803 0.095 0.000 0.907 73 Q CB 0.657 29.438 28.738 0.071 0.000 1.269 73 Q HN 0.460 nan 8.270 nan 0.000 0.502 74 L N 2.839 124.131 121.223 0.114 0.000 2.305 74 L HA 0.310 4.654 4.340 0.006 0.000 0.281 74 L C -0.331 176.628 176.870 0.147 0.000 1.085 74 L CA -0.122 54.785 54.840 0.111 0.000 0.813 74 L CB 1.443 43.569 42.059 0.112 0.000 1.157 74 L HN 0.292 nan 8.230 nan 0.000 0.436 75 V N 1.985 121.950 119.914 0.085 0.000 2.588 75 V HA 0.604 4.728 4.120 0.006 0.000 0.304 75 V C -0.093 176.087 176.094 0.143 0.000 1.042 75 V CA -0.622 61.741 62.300 0.106 0.000 0.877 75 V CB 2.017 33.799 31.823 -0.067 0.000 0.996 75 V HN 0.778 nan 8.190 nan 0.000 0.425 76 T N 2.650 117.361 114.554 0.261 0.000 2.863 76 T HA 0.894 5.248 4.350 0.006 0.000 0.285 76 T C -0.168 174.721 174.700 0.314 0.000 1.009 76 T CA 0.473 62.715 62.100 0.238 0.000 0.989 76 T CB 1.443 70.433 68.868 0.204 0.000 1.004 76 T HN 1.566 nan 8.240 nan 0.000 0.455 77 G N 2.545 111.479 108.800 0.223 0.000 2.359 77 G HA2 0.489 4.452 3.960 0.006 0.000 0.293 77 G HA3 0.489 4.452 3.960 0.006 0.000 0.293 77 G C -1.940 172.839 174.900 -0.201 0.000 1.300 77 G CA -0.191 44.888 45.100 -0.034 0.000 0.888 77 G HN 1.024 nan 8.290 nan 0.000 0.541 78 Q N -1.957 117.489 119.800 -0.590 0.000 2.633 78 Q HA 0.638 4.981 4.340 0.006 0.000 0.289 78 Q C -0.183 175.521 176.000 -0.492 0.000 0.940 78 Q CA -0.264 55.314 55.803 -0.375 0.000 0.785 78 Q CB 0.978 29.618 28.738 -0.163 0.000 1.467 78 Q HN 1.821 nan 8.270 nan 0.000 0.401 79 S N -0.063 115.483 115.700 -0.256 0.000 3.631 79 S HA -0.149 4.324 4.470 0.006 0.000 0.366 79 S C 0.963 175.385 174.600 -0.297 0.000 0.993 79 S CA 1.541 59.610 58.200 -0.218 0.000 1.167 79 S CB -1.916 61.150 63.200 -0.224 0.000 0.909 79 S HN 1.876 nan 8.310 nan 0.000 0.478 80 G N -0.711 107.955 108.800 -0.223 0.000 2.168 80 G HA2 -0.302 3.661 3.960 0.006 0.000 0.263 80 G HA3 -0.302 3.661 3.960 0.006 0.000 0.263 80 G C -0.093 174.661 174.900 -0.243 0.000 0.977 80 G CA 0.554 45.593 45.100 -0.101 0.000 0.659 80 G HN 0.768 nan 8.290 nan 0.000 0.533 81 L N -0.399 120.372 121.223 -0.754 0.000 2.349 81 L HA 0.804 5.147 4.340 0.006 0.000 0.278 81 L C -0.473 175.999 176.870 -0.663 0.000 0.996 81 L CA -0.979 53.599 54.840 -0.437 0.000 0.825 81 L CB 1.290 43.047 42.059 -0.504 0.000 1.243 81 L HN 0.024 nan 8.230 nan 0.000 0.412 82 F N -0.081 120.043 119.950 0.290 0.000 2.643 82 F HA 0.631 5.161 4.527 0.006 0.000 0.314 82 F C 0.051 175.974 175.800 0.205 0.000 1.096 82 F CA -0.783 57.351 58.000 0.224 0.000 0.953 82 F CB 2.371 41.450 39.000 0.131 0.000 1.345 82 F HN 0.124 nan 8.300 nan 0.000 0.468 83 T N 0.906 115.672 114.554 0.354 0.000 2.848 83 T HA 0.371 4.725 4.350 0.006 0.000 0.285 83 T C -1.266 173.515 174.700 0.135 0.000 0.995 83 T CA -0.715 61.470 62.100 0.142 0.000 0.970 83 T CB 1.742 70.683 68.868 0.121 0.000 0.976 83 T HN 0.562 nan 8.240 nan 0.000 0.441 84 Q N 2.364 122.158 119.800 -0.009 0.000 2.307 84 Q HA 0.451 4.795 4.340 0.006 0.000 0.262 84 Q C -1.659 174.282 176.000 -0.098 0.000 0.961 84 Q CA -0.710 55.114 55.803 0.035 0.000 0.882 84 Q CB 0.850 29.611 28.738 0.038 0.000 1.264 84 Q HN 0.643 nan 8.270 nan 0.000 0.446 85 Y N 2.566 122.906 120.300 0.067 0.000 2.328 85 Y HA 0.341 4.894 4.550 0.005 0.000 0.337 85 Y C -0.244 175.692 175.900 0.059 0.000 0.966 85 Y CA -0.986 57.151 58.100 0.062 0.000 1.136 85 Y CB 1.294 39.788 38.460 0.056 0.000 1.170 85 Y HN 0.532 nan 8.280 nan 0.000 0.470 86 N N 4.842 123.638 118.700 0.159 0.000 2.439 86 N HA 0.347 5.090 4.740 0.006 0.000 0.249 86 N C -0.728 174.852 175.510 0.117 0.000 1.003 86 N CA -0.179 52.947 53.050 0.127 0.000 0.942 86 N CB 1.241 39.785 38.487 0.096 0.000 1.115 86 N HN 0.595 nan 8.380 nan 0.000 0.505 87 I N 1.372 122.008 120.570 0.109 0.000 2.331 87 I HA 0.134 4.308 4.170 0.006 0.000 0.292 87 I C 0.884 177.040 176.117 0.066 0.000 0.998 87 I CA -0.589 60.762 61.300 0.085 0.000 1.267 87 I CB 1.223 39.270 38.000 0.078 0.000 1.386 87 I HN 0.222 nan 8.210 nan 0.000 0.476 88 Q N 6.175 126.005 119.800 0.050 0.000 2.304 88 Q HA 0.180 4.524 4.340 0.006 0.000 0.260 88 Q C -0.772 175.249 176.000 0.034 0.000 0.965 88 Q CA -0.241 55.583 55.803 0.035 0.000 0.898 88 Q CB 0.844 29.595 28.738 0.022 0.000 1.196 88 Q HN 0.403 nan 8.270 nan 0.000 0.402 89 K N 2.662 123.082 120.400 0.033 0.000 2.245 89 K HA 0.422 4.745 4.320 0.006 0.000 0.234 89 K C -0.583 176.030 176.600 0.021 0.000 1.021 89 K CA -0.754 55.553 56.287 0.033 0.000 0.898 89 K CB 0.867 33.393 32.500 0.044 0.000 1.163 89 K HN 0.504 nan 8.250 nan 0.000 0.459 90 K N 0.757 121.169 120.400 0.020 0.000 2.258 90 K HA 0.262 4.585 4.320 0.006 0.000 0.264 90 K C 0.165 176.770 176.600 0.009 0.000 1.007 90 K CA -0.267 56.028 56.287 0.012 0.000 0.941 90 K CB 0.705 33.212 32.500 0.012 0.000 0.966 90 K HN 0.691 nan 8.250 nan 0.000 0.480 91 A N 3.035 125.854 122.820 -0.001 0.000 2.536 91 A HA 0.190 4.514 4.320 0.006 0.000 0.234 91 A C 0.186 177.768 177.584 -0.004 0.000 1.076 91 A CA 0.493 52.523 52.037 -0.011 0.000 0.769 91 A CB -0.166 18.824 19.000 -0.017 0.000 1.020 91 A HN 0.847 nan 8.150 nan 0.000 0.508 92 M N 0.044 119.636 119.600 -0.013 0.000 2.732 92 M HA 0.584 5.067 4.480 0.006 0.000 0.272 92 M C -0.407 175.874 176.300 -0.033 0.000 1.203 92 M CA -0.306 54.993 55.300 -0.002 0.000 0.841 92 M CB 1.557 34.180 32.600 0.037 0.000 1.685 92 M HN 0.820 nan 8.290 nan 0.000 0.492 93 T N -0.839 113.699 114.554 -0.026 0.000 2.902 93 T HA 0.489 4.842 4.350 0.006 0.000 0.280 93 T C 0.979 175.641 174.700 -0.064 0.000 0.992 93 T CA -0.643 61.423 62.100 -0.057 0.000 1.015 93 T CB 1.413 70.262 68.868 -0.032 0.000 1.044 93 T HN 0.537 nan 8.240 nan 0.000 0.520 94 V N 1.205 121.038 119.914 -0.135 0.000 2.392 94 V HA -0.142 3.981 4.120 0.006 0.000 0.249 94 V C 2.978 179.093 176.094 0.035 0.000 1.059 94 V CA 2.183 64.406 62.300 -0.128 0.000 1.051 94 V CB -1.114 30.615 31.823 -0.156 0.000 0.658 94 V HN 0.939 nan 8.190 nan 0.000 0.455 95 R N 0.329 120.831 120.500 0.003 0.000 2.080 95 R HA -0.228 4.116 4.340 0.006 0.000 0.236 95 R C 2.347 178.639 176.300 -0.012 0.000 1.137 95 R CA 2.277 58.372 56.100 -0.009 0.000 0.943 95 R CB -0.271 30.022 30.300 -0.012 0.000 0.846 95 R HN 0.640 nan 8.270 nan 0.000 0.431 96 E N -0.527 119.678 120.200 0.009 0.000 2.085 96 E HA -0.228 4.126 4.350 0.006 0.000 0.194 96 E C 1.800 178.412 176.600 0.020 0.000 0.994 96 E CA 1.438 57.843 56.400 0.008 0.000 0.801 96 E CB -0.261 29.450 29.700 0.019 0.000 0.743 96 E HN 0.332 nan 8.360 nan 0.000 0.453 97 F N 1.847 121.755 119.950 -0.070 0.000 2.084 97 F HA -0.161 4.374 4.527 0.013 0.000 0.296 97 F C 2.564 178.322 175.800 -0.069 0.000 1.111 97 F CA 1.765 59.744 58.000 -0.036 0.000 1.224 97 F CB -0.060 38.943 39.000 0.005 0.000 0.991 97 F HN -0.224 nan 8.300 nan 0.000 0.471 98 R N 0.863 121.338 120.500 -0.040 0.000 2.105 98 R HA -0.175 4.169 4.340 0.006 0.000 0.239 98 R C 2.184 178.272 176.300 -0.353 0.000 1.135 98 R CA 1.611 57.414 56.100 -0.494 0.000 0.967 98 R CB -0.271 29.662 30.300 -0.612 0.000 0.861 98 R HN 0.096 nan 8.270 nan 0.000 0.442 99 K N 0.583 120.863 120.400 -0.201 0.000 2.009 99 K HA -0.153 4.170 4.320 0.006 0.000 0.210 99 K C 2.151 178.675 176.600 -0.126 0.000 1.049 99 K CA 1.978 58.186 56.287 -0.133 0.000 0.929 99 K CB -0.430 32.024 32.500 -0.077 0.000 0.714 99 K HN 0.341 nan 8.250 nan 0.000 0.440 100 I N 1.015 121.485 120.570 -0.167 0.000 2.179 100 I HA -0.259 3.914 4.170 0.006 0.000 0.242 100 I C 2.552 178.584 176.117 -0.143 0.000 1.088 100 I CA 1.148 62.358 61.300 -0.150 0.000 1.357 100 I CB -0.515 37.314 38.000 -0.285 0.000 1.051 100 I HN 0.074 nan 8.210 nan 0.000 0.409 101 A N 1.176 123.805 122.820 -0.317 0.000 1.917 101 A HA -0.222 4.101 4.320 0.006 0.000 0.219 101 A C 1.995 179.586 177.584 0.011 0.000 1.182 101 A CA 2.042 53.972 52.037 -0.178 0.000 0.633 101 A CB -0.656 18.227 19.000 -0.195 0.000 0.819 101 A HN 0.464 nan 8.150 nan 0.000 0.448 102 N N 0.408 119.076 118.700 -0.053 0.000 2.463 102 N HA -0.015 4.729 4.740 0.006 0.000 0.181 102 N C 0.829 176.356 175.510 0.027 0.000 1.078 102 N CA 0.771 53.822 53.050 0.001 0.000 0.902 102 N CB -0.239 38.216 38.487 -0.053 0.000 0.970 102 N HN 0.615 nan 8.380 nan 0.000 0.451 103 S N 0.714 116.438 115.700 0.040 0.000 2.569 103 S HA 0.008 4.482 4.470 0.006 0.000 0.274 103 S C 0.541 175.178 174.600 0.061 0.000 1.353 103 S CA -0.185 58.049 58.200 0.056 0.000 1.023 103 S CB 0.702 63.962 63.200 0.100 0.000 0.876 103 S HN 0.038 nan 8.310 nan 0.000 0.540 104 D N 0.334 120.750 120.400 0.026 0.000 2.363 104 D HA 0.047 4.690 4.640 0.006 0.000 0.220 104 D C 1.547 177.833 176.300 -0.023 0.000 0.994 104 D CA 0.503 54.506 54.000 0.005 0.000 0.890 104 D CB 0.002 40.797 40.800 -0.009 0.000 0.906 104 D HN 0.571 nan 8.370 nan 0.000 0.530 105 K N -0.125 120.249 120.400 -0.043 0.000 2.076 105 K HA -0.034 4.289 4.320 0.006 0.000 0.204 105 K C 0.416 176.800 176.600 -0.361 0.000 1.051 105 K CA 1.143 57.297 56.287 -0.223 0.000 0.949 105 K CB -0.049 32.291 32.500 -0.266 0.000 0.726 105 K HN 0.217 nan 8.250 nan 0.000 0.443 106 Y N -0.618 119.720 120.300 0.064 0.000 2.612 106 Y HA 0.279 4.834 4.550 0.009 0.000 0.250 106 Y C 0.406 176.414 175.900 0.179 0.000 1.175 106 Y CA -0.917 57.256 58.100 0.121 0.000 1.205 106 Y CB 0.016 38.509 38.460 0.054 0.000 1.201 106 Y HN 0.016 nan 8.280 nan 0.000 0.532 107 C N 1.504 120.926 119.300 0.203 0.000 2.700 107 C HA 0.233 4.696 4.460 0.006 0.000 0.397 107 C C 1.094 176.119 174.990 0.058 0.000 1.301 107 C CA 0.217 59.318 59.018 0.137 0.000 2.219 107 C CB 0.080 27.854 27.740 0.056 0.000 2.699 107 C HN 0.419 nan 8.230 nan 0.000 0.669 108 T N 7.252 121.790 114.554 -0.026 0.000 2.870 108 T HA 0.286 4.639 4.350 0.006 0.000 0.300 108 T C -1.948 172.507 174.700 -0.409 0.000 0.989 108 T CA -0.086 61.786 62.100 -0.381 0.000 1.139 108 T CB 0.537 69.326 68.868 -0.132 0.000 0.920 108 T HN 0.746 nan 8.240 nan 0.000 0.537 109 P HA 0.196 nan 4.420 nan 0.000 0.274 109 P C -0.261 176.949 177.300 -0.150 0.000 1.256 109 P CA -0.761 62.137 63.100 -0.336 0.000 0.795 109 P CB 0.638 32.124 31.700 -0.356 0.000 1.038 110 R N 1.545 122.009 120.500 -0.060 0.000 2.531 110 R HA 0.379 4.723 4.340 0.006 0.000 0.273 110 R C -0.546 175.805 176.300 0.085 0.000 1.070 110 R CA -0.404 55.684 56.100 -0.020 0.000 1.112 110 R CB -0.634 29.635 30.300 -0.051 0.000 1.049 110 R HN 0.744 nan 8.270 nan 0.000 0.508 111 Y N -3.428 116.827 120.300 -0.075 0.000 2.702 111 Y HA 0.388 4.941 4.550 0.006 0.000 0.336 111 Y C -0.096 175.800 175.900 -0.007 0.000 1.203 111 Y CA -0.552 57.518 58.100 -0.049 0.000 1.072 111 Y CB 0.548 38.963 38.460 -0.076 0.000 1.327 111 Y HN 0.553 nan 8.280 nan 0.000 0.456 112 S N 0.059 115.794 115.700 0.058 0.000 2.431 112 S HA 0.168 4.641 4.470 0.006 0.000 0.210 112 S C -0.059 174.629 174.600 0.146 0.000 1.013 112 S CA 0.683 58.885 58.200 0.003 0.000 0.920 112 S CB -0.381 62.850 63.200 0.052 0.000 0.882 112 S HN 0.765 nan 8.310 nan 0.000 0.567 113 E N -0.078 120.304 120.200 0.304 0.000 2.221 113 E HA 0.301 4.654 4.350 0.006 0.000 0.268 113 E C 0.393 177.250 176.600 0.429 0.000 0.933 113 E CA -0.744 55.868 56.400 0.354 0.000 0.809 113 E CB 0.721 30.563 29.700 0.236 0.000 1.190 113 E HN 0.325 nan 8.360 nan 0.000 0.406 114 F N 1.827 121.947 119.950 0.283 0.000 2.147 114 F HA -0.261 4.269 4.527 0.005 0.000 0.301 114 F C 1.976 177.847 175.800 0.119 0.000 1.084 114 F CA 2.282 60.366 58.000 0.139 0.000 1.268 114 F CB 0.065 39.176 39.000 0.186 0.000 1.009 114 F HN 0.749 nan 8.300 nan 0.000 0.486 115 E N 0.134 120.366 120.200 0.053 0.000 2.097 115 E HA -0.343 4.011 4.350 0.006 0.000 0.196 115 E C 2.235 178.778 176.600 -0.096 0.000 1.000 115 E CA 1.711 58.096 56.400 -0.025 0.000 0.804 115 E CB -0.320 29.470 29.700 0.151 0.000 0.740 115 E HN 0.752 nan 8.360 nan 0.000 0.454 116 E N 0.088 120.276 120.200 -0.021 0.000 2.072 116 E HA -0.170 4.183 4.350 0.006 0.000 0.190 116 E C 2.252 178.782 176.600 -0.115 0.000 0.982 116 E CA 0.518 56.918 56.400 -0.000 0.000 0.803 116 E CB -0.097 29.665 29.700 0.104 0.000 0.755 116 E HN 0.261 nan 8.360 nan 0.000 0.453 117 L N 1.471 122.500 121.223 -0.324 0.000 2.046 117 L HA -0.193 4.150 4.340 0.006 0.000 0.208 117 L C 2.354 179.050 176.870 -0.291 0.000 1.077 117 L CA 2.134 56.665 54.840 -0.515 0.000 0.747 117 L CB -0.721 40.698 42.059 -1.067 0.000 0.896 117 L HN 0.360 nan 8.230 nan 0.000 0.432 118 E N -0.154 119.794 120.200 -0.420 0.000 2.051 118 E HA -0.259 4.095 4.350 0.006 0.000 0.192 118 E C 2.231 178.885 176.600 0.089 0.000 0.991 118 E CA 1.155 57.446 56.400 -0.182 0.000 0.799 118 E CB -0.019 29.481 29.700 -0.332 0.000 0.748 118 E HN 0.423 nan 8.360 nan 0.000 0.449 119 R N 0.256 120.793 120.500 0.061 0.000 2.096 119 R HA -0.088 4.256 4.340 0.006 0.000 0.235 119 R C 2.479 178.835 176.300 0.092 0.000 1.127 119 R CA 1.365 57.545 56.100 0.133 0.000 0.968 119 R CB -0.096 30.256 30.300 0.088 0.000 0.861 119 R HN 0.110 nan 8.270 nan 0.000 0.440 120 K N -0.347 120.082 120.400 0.048 0.000 2.097 120 K HA -0.188 4.135 4.320 0.006 0.000 0.205 120 K C 1.956 178.584 176.600 0.047 0.000 1.050 120 K CA 1.311 57.647 56.287 0.082 0.000 0.938 120 K CB -0.217 32.337 32.500 0.091 0.000 0.718 120 K HN 0.154 nan 8.250 nan 0.000 0.442 121 Y N 0.061 120.246 120.300 -0.193 0.000 2.114 121 Y HA -0.265 4.288 4.550 0.005 0.000 0.284 121 Y C 1.601 177.063 175.900 -0.730 0.000 1.143 121 Y CA 1.638 59.303 58.100 -0.725 0.000 1.135 121 Y CB -0.563 36.977 38.460 -1.533 0.000 0.980 121 Y HN 0.081 nan 8.280 nan 0.000 0.499 122 W N 1.002 122.024 121.300 -0.463 0.000 2.525 122 W HA -0.049 4.615 4.660 0.007 0.000 0.259 122 W C 2.531 178.822 176.519 -0.380 0.000 1.253 122 W CA 1.213 58.273 57.345 -0.474 0.000 1.262 122 W CB -0.056 29.331 29.460 -0.122 0.000 1.122 122 W HN 0.034 nan 8.180 nan 0.000 0.607 123 K N 0.162 120.507 120.400 -0.093 0.000 2.211 123 K HA -0.035 4.288 4.320 0.006 0.000 0.201 123 K C 0.908 177.411 176.600 -0.160 0.000 1.052 123 K CA 1.049 57.313 56.287 -0.038 0.000 0.973 123 K CB -0.030 32.503 32.500 0.055 0.000 0.766 123 K HN 0.023 nan 8.250 nan 0.000 0.466 124 N N 1.437 119.978 118.700 -0.266 0.000 2.235 124 N HA 0.036 4.779 4.740 0.006 0.000 0.231 124 N C 1.300 176.467 175.510 -0.572 0.000 1.177 124 N CA 0.050 52.942 53.050 -0.264 0.000 0.874 124 N CB 0.719 39.272 38.487 0.111 0.000 1.097 124 N HN 0.265 nan 8.380 nan 0.000 0.518 125 L N -0.684 120.024 121.223 -0.859 0.000 2.265 125 L HA 0.047 4.390 4.340 0.006 0.000 0.215 125 L C 1.795 178.257 176.870 -0.680 0.000 1.117 125 L CA 1.410 55.678 54.840 -0.953 0.000 0.782 125 L CB -0.924 40.287 42.059 -1.413 0.000 0.914 125 L HN -0.039 nan 8.230 nan 0.000 0.441 126 T N -3.339 110.769 114.554 -0.743 0.000 3.107 126 T HA 0.274 4.627 4.350 0.006 0.000 0.249 126 T C 0.310 174.798 174.700 -0.353 0.000 1.096 126 T CA -0.415 61.383 62.100 -0.503 0.000 1.012 126 T CB -0.568 68.045 68.868 -0.425 0.000 0.977 126 T HN 0.300 nan 8.240 nan 0.000 0.527 127 F N 1.233 121.114 119.950 -0.115 0.000 2.523 127 F HA 0.436 4.966 4.527 0.005 0.000 0.329 127 F C 0.997 176.760 175.800 -0.062 0.000 1.061 127 F CA -1.580 56.379 58.000 -0.068 0.000 0.967 127 F CB 0.863 39.828 39.000 -0.059 0.000 1.218 127 F HN 0.022 nan 8.300 nan 0.000 0.480 128 N N 1.741 120.551 118.700 0.183 0.000 2.666 128 N HA -0.148 4.595 4.740 0.006 0.000 0.274 128 N C -2.642 172.956 175.510 0.146 0.000 1.043 128 N CA -0.678 52.427 53.050 0.092 0.000 0.782 128 N CB -0.377 38.113 38.487 0.004 0.000 0.912 128 N HN 0.130 nan 8.380 nan 0.000 0.556 129 P HA 0.028 nan 4.420 nan 0.000 0.255 129 P C -2.119 175.301 177.300 0.201 0.000 1.173 129 P CA -0.290 62.883 63.100 0.123 0.000 0.780 129 P CB 0.526 32.290 31.700 0.106 0.000 0.758 130 P HA 0.249 nan 4.420 nan 0.000 0.279 130 P C -0.540 176.762 177.300 0.003 0.000 1.282 130 P CA -0.136 62.999 63.100 0.058 0.000 0.788 130 P CB 0.840 32.554 31.700 0.024 0.000 1.139 131 I N -0.037 120.509 120.570 -0.040 0.000 2.474 131 I HA 0.322 4.495 4.170 0.006 0.000 0.294 131 I C -0.407 175.966 176.117 0.428 0.000 1.005 131 I CA -0.704 60.676 61.300 0.135 0.000 1.113 131 I CB 1.097 39.138 38.000 0.068 0.000 1.289 131 I HN 0.238 nan 8.210 nan 0.000 0.436 132 Y N 3.823 124.284 120.300 0.268 0.000 2.361 132 Y HA 0.667 5.225 4.550 0.013 0.000 0.337 132 Y C 0.359 176.329 175.900 0.118 0.000 0.965 132 Y CA -2.094 56.164 58.100 0.263 0.000 1.091 132 Y CB 2.164 40.723 38.460 0.166 0.000 1.182 132 Y HN 0.600 nan 8.280 nan 0.000 0.450 133 G N 4.622 113.453 108.800 0.051 0.000 3.343 133 G HA2 0.537 4.500 3.960 0.006 0.000 0.279 133 G HA3 0.537 4.500 3.960 0.006 0.000 0.279 133 G C -0.378 174.297 174.900 -0.374 0.000 0.919 133 G CA 0.055 45.009 45.100 -0.243 0.000 1.812 133 G HN 0.775 nan 8.290 nan 0.000 0.584 134 A N 1.530 123.998 122.820 -0.587 0.000 2.269 134 A HA 0.652 4.975 4.320 0.006 0.000 0.319 134 A C 0.557 177.625 177.584 -0.861 0.000 1.110 134 A CA -0.484 51.027 52.037 -0.876 0.000 0.847 134 A CB 0.545 19.002 19.000 -0.905 0.000 1.161 134 A HN 0.593 nan 8.150 nan 0.000 0.497 135 D N -0.565 118.980 120.400 -1.426 0.000 2.697 135 D HA -0.125 4.519 4.640 0.006 0.000 0.238 135 D C -0.621 174.873 176.300 -1.343 0.000 1.152 135 D CA 0.881 53.952 54.000 -1.548 0.000 0.666 135 D CB -1.416 38.854 40.800 -0.883 0.000 1.037 135 D HN 0.250 nan 8.370 nan 0.000 0.423 136 V N 1.572 120.893 119.914 -0.988 0.000 2.383 136 V HA 0.118 4.241 4.120 0.006 0.000 0.275 136 V C 0.893 176.795 176.094 -0.319 0.000 1.036 136 V CA -0.862 61.138 62.300 -0.501 0.000 0.889 136 V CB 1.603 33.294 31.823 -0.220 0.000 0.985 136 V HN 0.163 nan 8.190 nan 0.000 0.459 137 N N 3.819 122.426 118.700 -0.154 0.000 2.454 137 N HA 0.441 5.184 4.740 0.006 0.000 0.260 137 N C 0.399 175.944 175.510 0.058 0.000 1.218 137 N CA 1.075 54.168 53.050 0.072 0.000 0.904 137 N CB 1.386 39.923 38.487 0.083 0.000 1.065 137 N HN 1.076 nan 8.380 nan 0.000 0.462 138 G N 0.515 109.374 108.800 0.098 0.000 2.347 138 G HA2 0.090 4.054 3.960 0.006 0.000 0.321 138 G HA3 0.090 4.054 3.960 0.006 0.000 0.321 138 G C -1.309 173.658 174.900 0.111 0.000 1.412 138 G CA -0.837 44.315 45.100 0.087 0.000 0.990 138 G HN 0.468 nan 8.290 nan 0.000 0.637 139 T N -0.177 114.449 114.554 0.119 0.000 2.901 139 T HA 0.676 5.029 4.350 0.006 0.000 0.293 139 T C 0.802 175.602 174.700 0.167 0.000 1.084 139 T CA -0.612 61.594 62.100 0.177 0.000 1.008 139 T CB 1.830 70.793 68.868 0.160 0.000 1.170 139 T HN 0.550 nan 8.240 nan 0.000 0.509 140 L N 0.041 121.392 121.223 0.213 0.000 2.966 140 L HA 0.356 4.699 4.340 0.006 0.000 0.262 140 L C -0.472 176.447 176.870 0.082 0.000 1.165 140 L CA -0.189 54.677 54.840 0.043 0.000 0.978 140 L CB 0.273 42.149 42.059 -0.304 0.000 1.337 140 L HN 0.572 nan 8.230 nan 0.000 0.563 141 Y N 1.546 121.886 120.300 0.067 0.000 2.379 141 Y HA 0.090 4.642 4.550 0.003 0.000 0.337 141 Y C 0.883 176.758 175.900 -0.041 0.000 1.238 141 Y CA -0.040 58.077 58.100 0.027 0.000 1.405 141 Y CB 0.516 39.007 38.460 0.050 0.000 1.310 141 Y HN 0.013 nan 8.280 nan 0.000 0.569 142 E N 1.792 121.998 120.200 0.010 0.000 2.216 142 E HA 0.126 4.479 4.350 0.006 0.000 0.279 142 E C 0.601 177.186 176.600 -0.024 0.000 0.997 142 E CA -0.579 55.809 56.400 -0.021 0.000 0.817 142 E CB 1.291 30.962 29.700 -0.048 0.000 1.096 142 E HN 0.607 nan 8.360 nan 0.000 0.393 143 K N 1.420 121.868 120.400 0.081 0.000 2.163 143 K HA -0.258 4.065 4.320 0.006 0.000 0.210 143 K C 1.904 178.554 176.600 0.084 0.000 1.048 143 K CA 1.845 58.182 56.287 0.084 0.000 0.928 143 K CB -0.217 32.343 32.500 0.100 0.000 0.716 143 K HN 0.603 nan 8.250 nan 0.000 0.459 144 H N -0.681 118.411 119.070 0.037 0.000 2.502 144 H HA 0.039 4.598 4.556 0.005 0.000 0.283 144 H C 0.369 175.739 175.328 0.071 0.000 1.015 144 H CA 0.219 56.290 56.048 0.038 0.000 1.298 144 H CB -0.762 29.011 29.762 0.018 0.000 1.411 144 H HN -0.148 nan 8.280 nan 0.000 0.556 145 V N 3.878 123.579 119.914 -0.355 0.000 2.458 145 V HA -0.069 4.054 4.120 0.006 0.000 0.287 145 V C 0.559 176.712 176.094 0.097 0.000 1.009 145 V CA 0.549 62.794 62.300 -0.091 0.000 1.091 145 V CB 0.717 32.544 31.823 0.006 0.000 0.960 145 V HN 0.385 nan 8.190 nan 0.000 0.476 146 D N 2.517 123.004 120.400 0.144 0.000 2.417 146 D HA 0.098 4.741 4.640 0.006 0.000 0.207 146 D C 0.389 176.756 176.300 0.111 0.000 1.075 146 D CA 0.129 54.186 54.000 0.095 0.000 0.851 146 D CB 0.771 41.614 40.800 0.072 0.000 0.976 146 D HN 0.639 nan 8.370 nan 0.000 0.505 147 E N 0.058 120.418 120.200 0.267 0.000 2.200 147 E HA 0.177 4.530 4.350 0.006 0.000 0.283 147 E C -0.472 176.264 176.600 0.227 0.000 1.015 147 E CA -0.625 55.886 56.400 0.186 0.000 0.819 147 E CB 0.296 30.153 29.700 0.261 0.000 1.081 147 E HN -0.047 nan 8.360 nan 0.000 0.397 148 W N 1.606 122.619 121.300 -0.477 0.000 6.351 148 W HA -0.259 4.404 4.660 0.004 0.000 0.403 148 W C -0.024 176.353 176.519 -0.238 0.000 1.540 148 W CA 0.327 57.337 57.345 -0.558 0.000 1.055 148 W CB -1.533 27.399 29.460 -0.878 0.000 2.721 148 W HN 0.458 nan 8.180 nan 0.000 1.542 149 N N 1.592 120.169 118.700 -0.206 0.000 2.415 149 N HA 0.158 4.901 4.740 0.006 0.000 0.246 149 N C 1.203 176.303 175.510 -0.684 0.000 1.078 149 N CA -0.035 52.703 53.050 -0.521 0.000 0.942 149 N CB 0.270 38.589 38.487 -0.279 0.000 1.140 149 N HN 0.261 nan 8.380 nan 0.000 0.501 150 I N 1.990 122.052 120.570 -0.846 0.000 2.623 150 I HA -0.209 3.964 4.170 0.006 0.000 0.261 150 I C 2.000 177.890 176.117 -0.378 0.000 1.204 150 I CA 1.019 62.035 61.300 -0.472 0.000 1.444 150 I CB -0.108 37.779 38.000 -0.188 0.000 1.094 150 I HN 0.558 nan 8.210 nan 0.000 0.451 151 G N 1.407 109.957 108.800 -0.417 0.000 2.511 151 G HA2 -0.114 3.850 3.960 0.006 0.000 0.217 151 G HA3 -0.114 3.850 3.960 0.006 0.000 0.217 151 G C 0.881 175.649 174.900 -0.221 0.000 1.133 151 G CA -0.041 44.916 45.100 -0.239 0.000 0.792 151 G HN 0.529 nan 8.290 nan 0.000 0.539 152 R N -0.388 119.942 120.500 -0.283 0.000 2.984 152 R HA 0.380 4.723 4.340 0.006 0.000 0.252 152 R C 0.022 176.120 176.300 -0.336 0.000 1.842 152 R CA -0.466 55.487 56.100 -0.245 0.000 1.389 152 R CB -0.392 29.808 30.300 -0.167 0.000 1.454 152 R HN 0.066 nan 8.270 nan 0.000 0.578 153 L N 1.040 121.996 121.223 -0.445 0.000 2.313 153 L HA 0.117 4.460 4.340 0.006 0.000 0.214 153 L C 0.211 176.827 176.870 -0.422 0.000 1.119 153 L CA 0.195 54.631 54.840 -0.672 0.000 0.809 153 L CB -0.264 41.181 42.059 -1.022 0.000 0.933 153 L HN 0.607 nan 8.230 nan 0.000 0.449 154 R N -0.018 120.323 120.500 -0.264 0.000 3.322 154 R HA -0.129 4.215 4.340 0.006 0.000 0.266 154 R C 0.200 176.432 176.300 -0.114 0.000 1.072 154 R CA 0.807 56.814 56.100 -0.154 0.000 0.715 154 R CB -2.668 27.552 30.300 -0.133 0.000 1.199 154 R HN 0.501 nan 8.270 nan 0.000 0.421 155 T N -2.738 111.750 114.554 -0.109 0.000 2.923 155 T HA 0.584 4.938 4.350 0.006 0.000 0.281 155 T C 1.664 176.372 174.700 0.013 0.000 0.995 155 T CA -0.575 61.496 62.100 -0.049 0.000 0.985 155 T CB 1.100 69.948 68.868 -0.033 0.000 1.114 155 T HN 0.367 nan 8.240 nan 0.000 0.548 156 I N -0.347 120.258 120.570 0.058 0.000 3.164 156 I HA 0.027 4.201 4.170 0.006 0.000 0.278 156 I C 1.808 178.089 176.117 0.275 0.000 1.320 156 I CA 0.649 62.054 61.300 0.177 0.000 1.422 156 I CB -0.487 37.609 38.000 0.159 0.000 1.066 156 I HN 0.411 nan 8.210 nan 0.000 0.503 157 L N 1.767 123.060 121.223 0.117 0.000 2.291 157 L HA -0.118 4.226 4.340 0.006 0.000 0.214 157 L C 1.532 178.474 176.870 0.121 0.000 1.120 157 L CA 1.773 56.669 54.840 0.093 0.000 0.799 157 L CB -0.877 41.117 42.059 -0.109 0.000 0.925 157 L HN 0.313 nan 8.230 nan 0.000 0.446 158 D N 0.220 120.660 120.400 0.066 0.000 2.309 158 D HA -0.170 4.473 4.640 0.006 0.000 0.212 158 D C 2.294 178.618 176.300 0.040 0.000 0.968 158 D CA 0.657 54.674 54.000 0.028 0.000 0.882 158 D CB 0.001 40.799 40.800 -0.003 0.000 0.918 158 D HN 0.391 nan 8.370 nan 0.000 0.503 159 L N 0.267 121.533 121.223 0.073 0.000 2.265 159 L HA -0.144 4.200 4.340 0.006 0.000 0.215 159 L C 2.319 179.149 176.870 -0.067 0.000 1.117 159 L CA 0.379 55.199 54.840 -0.033 0.000 0.782 159 L CB -0.204 41.759 42.059 -0.160 0.000 0.914 159 L HN -0.026 nan 8.230 nan 0.000 0.441 160 V N 0.051 119.988 119.914 0.038 0.000 2.270 160 V HA -0.271 3.852 4.120 0.006 0.000 0.245 160 V C 2.519 178.625 176.094 0.021 0.000 1.043 160 V CA 2.085 64.418 62.300 0.056 0.000 1.014 160 V CB -0.438 31.469 31.823 0.140 0.000 0.645 160 V HN 0.474 nan 8.190 nan 0.000 0.447 161 E N 0.959 121.170 120.200 0.017 0.000 2.077 161 E HA -0.250 4.103 4.350 0.006 0.000 0.193 161 E C 2.032 178.628 176.600 -0.008 0.000 0.989 161 E CA 1.809 58.210 56.400 0.003 0.000 0.800 161 E CB -0.359 29.337 29.700 -0.006 0.000 0.746 161 E HN 0.432 nan 8.360 nan 0.000 0.452 162 K N 0.489 120.880 120.400 -0.015 0.000 2.009 162 K HA -0.200 4.123 4.320 0.006 0.000 0.210 162 K C 2.177 178.758 176.600 -0.031 0.000 1.049 162 K CA 1.947 58.220 56.287 -0.024 0.000 0.929 162 K CB -0.374 32.109 32.500 -0.028 0.000 0.714 162 K HN 0.179 nan 8.250 nan 0.000 0.440 163 E N -0.789 119.385 120.200 -0.044 0.000 2.158 163 E HA -0.058 4.295 4.350 0.006 0.000 0.191 163 E C 1.195 177.781 176.600 -0.024 0.000 0.982 163 E CA 1.396 57.767 56.400 -0.048 0.000 0.823 163 E CB 0.135 29.785 29.700 -0.083 0.000 0.766 163 E HN 0.373 nan 8.360 nan 0.000 0.468 164 S N -2.661 113.033 115.700 -0.010 0.000 2.649 164 S HA 0.321 4.794 4.470 0.006 0.000 0.246 164 S C 1.572 176.176 174.600 0.007 0.000 1.057 164 S CA 0.206 58.409 58.200 0.005 0.000 1.051 164 S CB 0.664 63.877 63.200 0.020 0.000 1.018 164 S HN 0.438 nan 8.310 nan 0.000 0.569 165 G N 1.728 110.530 108.800 0.002 0.000 2.168 165 G HA2 -0.247 3.716 3.960 0.006 0.000 0.263 165 G HA3 -0.247 3.716 3.960 0.006 0.000 0.263 165 G C 0.013 174.918 174.900 0.008 0.000 0.977 165 G CA 0.412 45.513 45.100 0.002 0.000 0.659 165 G HN 0.619 nan 8.290 nan 0.000 0.533 166 I N 1.282 121.860 120.570 0.015 0.000 2.441 166 I HA 0.338 4.512 4.170 0.006 0.000 0.287 166 I C 0.559 176.685 176.117 0.014 0.000 1.049 166 I CA 0.176 61.488 61.300 0.020 0.000 1.381 166 I CB 1.316 39.336 38.000 0.034 0.000 1.409 166 I HN 0.013 nan 8.210 nan 0.000 0.523 167 T N 7.386 121.946 114.554 0.010 0.000 2.797 167 T HA 0.581 4.935 4.350 0.006 0.000 0.279 167 T C -0.169 174.529 174.700 -0.003 0.000 0.991 167 T CA -0.352 61.747 62.100 -0.002 0.000 0.979 167 T CB 0.813 69.679 68.868 -0.004 0.000 0.943 167 T HN 0.277 nan 8.240 nan 0.000 0.444 168 I N 3.520 124.076 120.570 -0.023 0.000 2.464 168 I HA 0.248 4.422 4.170 0.006 0.000 0.277 168 I C 0.438 176.500 176.117 -0.091 0.000 1.040 168 I CA -0.705 60.575 61.300 -0.034 0.000 1.153 168 I CB 1.110 39.094 38.000 -0.026 0.000 1.274 168 I HN 0.542 nan 8.210 nan 0.000 0.469 169 E N 4.511 124.667 120.200 -0.073 0.000 2.608 169 E HA 0.052 4.405 4.350 0.006 0.000 0.259 169 E C 1.243 177.547 176.600 -0.494 0.000 0.951 169 E CA 1.071 57.391 56.400 -0.133 0.000 0.945 169 E CB 0.419 30.162 29.700 0.072 0.000 0.916 169 E HN 0.948 nan 8.360 nan 0.000 0.477 170 G N 1.760 110.031 108.800 -0.883 0.000 2.284 170 G HA2 -0.340 3.623 3.960 0.006 0.000 0.247 170 G HA3 -0.340 3.623 3.960 0.006 0.000 0.247 170 G C 0.886 175.465 174.900 -0.535 0.000 1.012 170 G CA 0.350 44.615 45.100 -1.392 0.000 0.618 170 G HN 0.422 nan 8.290 nan 0.000 0.521 171 V N 1.620 121.338 119.914 -0.328 0.000 2.391 171 V HA 0.105 4.229 4.120 0.006 0.000 0.237 171 V C 1.896 177.894 176.094 -0.160 0.000 1.046 171 V CA 2.114 64.299 62.300 -0.192 0.000 1.053 171 V CB -0.228 31.516 31.823 -0.131 0.000 0.704 171 V HN 0.668 nan 8.190 nan 0.000 0.475 172 N N 0.941 119.560 118.700 -0.135 0.000 2.238 172 N HA 0.065 4.808 4.740 0.006 0.000 0.222 172 N C 0.050 175.495 175.510 -0.108 0.000 1.133 172 N CA 0.414 53.400 53.050 -0.107 0.000 0.854 172 N CB 0.094 38.540 38.487 -0.068 0.000 1.041 172 N HN 0.608 nan 8.380 nan 0.000 0.510 173 T N -3.099 111.371 114.554 -0.140 0.000 2.900 173 T HA 0.535 4.888 4.350 0.006 0.000 0.303 173 T C -3.417 171.205 174.700 -0.130 0.000 1.142 173 T CA -1.803 60.229 62.100 -0.112 0.000 1.007 173 T CB 3.071 71.890 68.868 -0.081 0.000 1.156 173 T HN -0.125 nan 8.240 nan 0.000 0.490 174 P HA 0.300 nan 4.420 nan 0.000 0.278 174 P C -1.269 176.138 177.300 0.180 0.000 1.238 174 P CA -0.449 62.670 63.100 0.032 0.000 0.794 174 P CB 0.755 32.483 31.700 0.047 0.000 0.955 175 Y N 0.892 121.205 120.300 0.022 0.000 2.499 175 Y HA 0.483 5.031 4.550 -0.003 0.000 0.347 175 Y C 0.195 176.053 175.900 -0.071 0.000 0.987 175 Y CA -1.366 56.691 58.100 -0.073 0.000 1.044 175 Y CB 2.467 40.877 38.460 -0.084 0.000 1.245 175 Y HN 0.090 nan 8.280 nan 0.000 0.461 176 L N 3.060 124.179 121.223 -0.173 0.000 2.346 176 L HA 0.476 4.820 4.340 0.006 0.000 0.274 176 L C -1.664 174.846 176.870 -0.599 0.000 1.007 176 L CA -0.957 53.735 54.840 -0.247 0.000 0.818 176 L CB 1.878 43.794 42.059 -0.238 0.000 1.284 176 L HN 0.525 nan 8.230 nan 0.000 0.424 177 Y N 1.725 121.728 120.300 -0.495 0.000 2.338 177 Y HA 0.461 5.022 4.550 0.019 0.000 0.333 177 Y C -0.726 174.826 175.900 -0.580 0.000 0.968 177 Y CA -0.569 57.240 58.100 -0.484 0.000 1.123 177 Y CB 1.532 39.797 38.460 -0.325 0.000 1.165 177 Y HN 0.254 nan 8.280 nan 0.000 0.452 178 F N 2.227 122.090 119.950 -0.146 0.000 2.361 178 F HA 0.681 5.206 4.527 -0.004 0.000 0.364 178 F C 0.787 176.682 175.800 0.159 0.000 1.117 178 F CA -0.659 57.231 58.000 -0.182 0.000 1.071 178 F CB 1.322 39.991 39.000 -0.551 0.000 1.188 178 F HN 0.577 nan 8.300 nan 0.000 0.464 179 G N 3.454 112.532 108.800 0.463 0.000 2.644 179 G HA2 0.806 4.769 3.960 0.006 0.000 0.307 179 G HA3 0.806 4.769 3.960 0.006 0.000 0.307 179 G C -1.004 174.246 174.900 0.584 0.000 1.250 179 G CA -0.995 44.421 45.100 0.527 0.000 0.996 179 G HN 0.606 nan 8.290 nan 0.000 0.489 180 M N -0.869 118.964 119.600 0.388 0.000 2.744 180 M HA 0.553 5.037 4.480 0.006 0.000 0.283 180 M C -0.609 175.864 176.300 0.288 0.000 1.275 180 M CA -1.171 54.336 55.300 0.345 0.000 0.796 180 M CB 2.329 35.041 32.600 0.185 0.000 1.739 180 M HN 0.647 nan 8.290 nan 0.000 0.454 181 W N 2.488 123.881 121.300 0.154 0.000 2.257 181 W HA 0.105 4.768 4.660 0.006 0.000 0.337 181 W C -0.111 176.460 176.519 0.087 0.000 1.321 181 W CA 0.683 58.105 57.345 0.127 0.000 1.267 181 W CB 0.520 30.051 29.460 0.118 0.000 1.187 181 W HN 0.977 nan 8.180 nan 0.000 0.565 182 K N 1.582 121.492 120.400 -0.817 0.000 3.547 182 K HA -0.210 4.113 4.320 0.006 0.000 0.309 182 K C 0.423 176.783 176.600 -0.400 0.000 1.324 182 K CA 1.380 57.085 56.287 -0.971 0.000 0.988 182 K CB -1.679 30.056 32.500 -1.276 0.000 1.261 182 K HN 0.729 nan 8.250 nan 0.000 0.444 183 T N -0.149 114.234 114.554 -0.286 0.000 2.907 183 T HA 0.470 4.823 4.350 0.006 0.000 0.298 183 T C 0.268 174.771 174.700 -0.328 0.000 1.017 183 T CA 0.023 61.910 62.100 -0.355 0.000 1.118 183 T CB 1.708 70.182 68.868 -0.656 0.000 0.948 183 T HN 0.272 nan 8.240 nan 0.000 0.531 184 S N 1.070 116.632 115.700 -0.229 0.000 2.618 184 S HA 0.775 5.248 4.470 0.006 0.000 0.277 184 S C -0.991 173.644 174.600 0.059 0.000 1.138 184 S CA -1.345 56.772 58.200 -0.138 0.000 0.844 184 S CB 1.169 64.280 63.200 -0.148 0.000 1.127 184 S HN 0.930 nan 8.310 nan 0.000 0.474 185 F N -0.123 119.757 119.950 -0.117 0.000 2.467 185 F HA 0.935 5.467 4.527 0.008 0.000 0.336 185 F C 0.194 175.950 175.800 -0.073 0.000 1.123 185 F CA -1.237 56.724 58.000 -0.065 0.000 0.964 185 F CB 0.717 39.654 39.000 -0.105 0.000 1.136 185 F HN 0.871 nan 8.300 nan 0.000 0.447 186 A N 3.013 125.876 122.820 0.072 0.000 2.327 186 A HA 0.281 4.604 4.320 0.006 0.000 0.255 186 A C -0.821 176.841 177.584 0.130 0.000 1.099 186 A CA -0.586 51.479 52.037 0.047 0.000 0.801 186 A CB 0.223 19.289 19.000 0.110 0.000 1.062 186 A HN 0.890 nan 8.150 nan 0.000 0.496 187 W N 1.622 123.006 121.300 0.141 0.000 2.264 187 W HA 0.421 5.085 4.660 0.007 0.000 0.331 187 W C 0.876 177.524 176.519 0.215 0.000 1.364 187 W CA 1.665 59.088 57.345 0.130 0.000 1.253 187 W CB 0.314 29.792 29.460 0.029 0.000 1.215 187 W HN 0.828 nan 8.180 nan 0.000 0.561 188 H N 0.034 119.286 119.070 0.303 0.000 2.935 188 H HA 0.388 4.949 4.556 0.007 0.000 0.297 188 H C -0.950 174.241 175.328 -0.228 0.000 1.423 188 H CA -0.802 55.317 56.048 0.118 0.000 1.161 188 H CB 0.568 30.325 29.762 -0.008 0.000 1.841 188 H HN 0.269 nan 8.280 nan 0.000 0.506 189 T N -0.843 113.468 114.554 -0.405 0.000 2.949 189 T HA 0.393 4.747 4.350 0.006 0.000 0.287 189 T C 0.016 174.718 174.700 0.004 0.000 1.034 189 T CA -0.984 60.859 62.100 -0.428 0.000 1.018 189 T CB 2.174 70.703 68.868 -0.565 0.000 1.135 189 T HN 0.506 nan 8.240 nan 0.000 0.532 190 E N 1.235 121.474 120.200 0.065 0.000 2.392 190 E HA 0.164 4.518 4.350 0.006 0.000 0.256 190 E C -0.112 176.541 176.600 0.089 0.000 1.145 190 E CA -0.357 56.119 56.400 0.126 0.000 0.929 190 E CB 0.334 30.052 29.700 0.029 0.000 0.998 190 E HN 0.602 nan 8.360 nan 0.000 0.442 191 D N 1.956 122.403 120.400 0.078 0.000 2.472 191 D HA -0.078 4.565 4.640 0.006 0.000 0.237 191 D C 1.025 177.384 176.300 0.098 0.000 1.141 191 D CA 0.462 54.510 54.000 0.080 0.000 0.875 191 D CB 0.430 41.263 40.800 0.054 0.000 1.192 191 D HN 0.259 nan 8.370 nan 0.000 0.450 192 M N 1.124 120.819 119.600 0.159 0.000 2.811 192 M HA -0.258 4.225 4.480 0.006 0.000 0.183 192 M C -0.223 176.306 176.300 0.382 0.000 0.618 192 M CA 0.720 56.181 55.300 0.267 0.000 0.633 192 M CB -1.865 30.930 32.600 0.324 0.000 2.305 192 M HN 0.526 nan 8.290 nan 0.000 0.472 193 D N -0.286 120.261 120.400 0.245 0.000 2.772 193 D HA -0.186 4.458 4.640 0.006 0.000 0.233 193 D C 0.293 176.721 176.300 0.214 0.000 1.143 193 D CA 0.840 54.980 54.000 0.233 0.000 0.700 193 D CB -1.262 39.739 40.800 0.336 0.000 1.076 193 D HN 0.514 nan 8.370 nan 0.000 0.430 194 L N -0.819 120.399 121.223 -0.008 0.000 2.482 194 L HA 0.215 4.558 4.340 0.006 0.000 0.242 194 L C 1.171 177.803 176.870 -0.397 0.000 1.210 194 L CA -0.380 54.193 54.840 -0.445 0.000 0.819 194 L CB 0.201 41.913 42.059 -0.580 0.000 1.203 194 L HN -0.072 nan 8.230 nan 0.000 0.495 195 Y N -0.712 119.124 120.300 -0.773 0.000 2.326 195 Y HA 0.347 4.900 4.550 0.005 0.000 0.324 195 Y C 0.536 175.957 175.900 -0.798 0.000 1.291 195 Y CA -0.370 57.153 58.100 -0.962 0.000 1.348 195 Y CB 1.425 38.693 38.460 -1.986 0.000 1.294 195 Y HN 0.507 nan 8.280 nan 0.000 0.525 196 S N 1.543 117.024 115.700 -0.366 0.000 2.595 196 S HA 0.757 5.230 4.470 0.006 0.000 0.281 196 S C -1.282 173.380 174.600 0.104 0.000 1.117 196 S CA -0.876 57.268 58.200 -0.094 0.000 0.873 196 S CB 1.961 65.161 63.200 -0.000 0.000 1.108 196 S HN 0.677 nan 8.310 nan 0.000 0.477 197 I N 1.784 122.491 120.570 0.228 0.000 2.582 197 I HA 0.554 4.727 4.170 0.006 0.000 0.292 197 I C -1.665 174.607 176.117 0.258 0.000 1.066 197 I CA -0.543 60.931 61.300 0.290 0.000 1.053 197 I CB 1.778 39.935 38.000 0.262 0.000 1.241 197 I HN 0.847 nan 8.210 nan 0.000 0.421 198 N N 6.399 125.274 118.700 0.292 0.000 2.371 198 N HA 0.271 5.015 4.740 0.006 0.000 0.291 198 N C -2.251 173.407 175.510 0.247 0.000 1.053 198 N CA -0.284 52.912 53.050 0.243 0.000 0.870 198 N CB 2.070 40.696 38.487 0.231 0.000 1.503 198 N HN 0.595 nan 8.380 nan 0.000 0.485 199 Y N 3.646 123.938 120.300 -0.013 0.000 2.341 199 Y HA 0.488 5.040 4.550 0.003 0.000 0.338 199 Y C -1.095 174.577 175.900 -0.380 0.000 0.965 199 Y CA -0.999 56.880 58.100 -0.368 0.000 1.108 199 Y CB 1.053 39.193 38.460 -0.533 0.000 1.180 199 Y HN 0.438 nan 8.280 nan 0.000 0.458 200 L N 7.372 127.978 121.223 -1.028 0.000 2.282 200 L HA 0.263 4.606 4.340 0.006 0.000 0.287 200 L C 0.949 177.191 176.870 -1.047 0.000 1.075 200 L CA 0.322 54.693 54.840 -0.782 0.000 0.839 200 L CB -0.321 41.433 42.059 -0.508 0.000 1.219 200 L HN 0.834 nan 8.230 nan 0.000 0.434 201 H N 4.988 123.657 119.070 -0.668 0.000 2.293 201 H HA -0.042 4.518 4.556 0.007 0.000 0.300 201 H C -0.028 175.028 175.328 -0.452 0.000 1.082 201 H CA 2.119 57.913 56.048 -0.424 0.000 1.308 201 H CB 0.110 29.633 29.762 -0.397 0.000 1.375 201 H HN 0.596 nan 8.280 nan 0.000 0.495 202 F N -3.286 116.435 119.950 -0.382 0.000 2.773 202 F HA 0.525 5.054 4.527 0.002 0.000 0.314 202 F C 0.284 175.931 175.800 -0.256 0.000 1.160 202 F CA -0.434 57.372 58.000 -0.322 0.000 0.920 202 F CB 0.832 39.585 39.000 -0.411 0.000 1.323 202 F HN 0.377 nan 8.300 nan 0.000 0.457 203 G N 0.676 109.583 108.800 0.179 0.000 2.526 203 G HA2 0.165 4.128 3.960 0.006 0.000 0.250 203 G HA3 0.165 4.128 3.960 0.006 0.000 0.250 203 G C -1.243 173.686 174.900 0.047 0.000 1.289 203 G CA -0.574 44.595 45.100 0.115 0.000 0.947 203 G HN 0.868 nan 8.290 nan 0.000 0.517 204 E N 1.074 121.325 120.200 0.086 0.000 2.409 204 E HA 0.412 4.765 4.350 0.006 0.000 0.257 204 E C -1.837 174.744 176.600 -0.031 0.000 1.150 204 E CA -1.197 55.262 56.400 0.098 0.000 0.942 204 E CB -0.073 29.764 29.700 0.228 0.000 0.979 204 E HN 0.298 nan 8.360 nan 0.000 0.447 205 P HA 0.067 nan 4.420 nan 0.000 0.271 205 P C -0.515 176.534 177.300 -0.418 0.000 1.244 205 P CA 0.134 63.002 63.100 -0.386 0.000 0.793 205 P CB 0.475 31.784 31.700 -0.652 0.000 0.984 206 K N 0.867 121.073 120.400 -0.324 0.000 2.545 206 K HA 0.397 4.720 4.320 0.006 0.000 0.252 206 K C -1.023 175.467 176.600 -0.183 0.000 0.948 206 K CA -0.309 55.852 56.287 -0.212 0.000 0.827 206 K CB 0.781 33.227 32.500 -0.090 0.000 1.128 206 K HN 0.306 nan 8.250 nan 0.000 0.429 207 S N 2.868 118.334 115.700 -0.390 0.000 2.585 207 S HA 0.473 4.946 4.470 0.006 0.000 0.277 207 S C -1.241 173.098 174.600 -0.434 0.000 1.241 207 S CA -0.496 57.481 58.200 -0.372 0.000 1.041 207 S CB 0.380 63.285 63.200 -0.491 0.000 0.987 207 S HN 0.429 nan 8.310 nan 0.000 0.512 208 W N 1.334 122.394 121.300 -0.400 0.000 2.844 208 W HA 0.587 5.250 4.660 0.004 0.000 0.340 208 W C -1.134 175.182 176.519 -0.338 0.000 1.093 208 W CA -0.686 56.516 57.345 -0.238 0.000 1.212 208 W CB 0.698 30.146 29.460 -0.020 0.000 1.422 208 W HN 0.537 nan 8.180 nan 0.000 0.515 209 Y N 1.144 121.581 120.300 0.229 0.000 2.485 209 Y HA 0.634 5.187 4.550 0.005 0.000 0.345 209 Y C 0.280 176.422 175.900 0.404 0.000 0.998 209 Y CA -0.895 57.395 58.100 0.316 0.000 1.059 209 Y CB 2.557 41.136 38.460 0.199 0.000 1.234 209 Y HN 0.255 nan 8.280 nan 0.000 0.461 210 S N 1.272 117.411 115.700 0.732 0.000 2.541 210 S HA 0.754 5.227 4.470 0.006 0.000 0.271 210 S C -1.959 173.015 174.600 0.625 0.000 1.133 210 S CA -0.589 58.001 58.200 0.649 0.000 0.876 210 S CB 1.200 64.656 63.200 0.426 0.000 1.105 210 S HN 0.372 nan 8.310 nan 0.000 0.470 211 V N 5.175 125.415 119.914 0.542 0.000 2.448 211 V HA 0.491 4.615 4.120 0.006 0.000 0.295 211 V C -2.365 173.888 176.094 0.265 0.000 1.025 211 V CA -2.059 60.458 62.300 0.361 0.000 0.859 211 V CB 1.689 33.640 31.823 0.214 0.000 0.988 211 V HN 0.734 nan 8.190 nan 0.000 0.431 212 P HA 0.106 nan 4.420 nan 0.000 0.264 212 P C -2.125 175.216 177.300 0.069 0.000 1.183 212 P CA -0.819 62.364 63.100 0.139 0.000 0.763 212 P CB 0.208 32.011 31.700 0.172 0.000 0.807 213 P HA -0.205 nan 4.420 nan 0.000 0.217 213 P C 1.311 178.434 177.300 -0.295 0.000 1.148 213 P CA 1.301 64.349 63.100 -0.087 0.000 0.828 213 P CB -0.089 31.608 31.700 -0.005 0.000 0.783 214 E N -1.346 118.719 120.200 -0.225 0.000 2.265 214 E HA -0.206 4.147 4.350 0.006 0.000 0.196 214 E C 0.706 177.084 176.600 -0.369 0.000 0.996 214 E CA 0.873 57.114 56.400 -0.266 0.000 0.832 214 E CB -0.059 29.440 29.700 -0.335 0.000 0.756 214 E HN 0.409 nan 8.360 nan 0.000 0.491 215 H N -2.019 117.077 119.070 0.042 0.000 2.674 215 H HA 0.188 4.748 4.556 0.005 0.000 0.274 215 H C 1.472 176.829 175.328 0.049 0.000 1.121 215 H CA 0.498 56.577 56.048 0.051 0.000 1.132 215 H CB 0.842 30.627 29.762 0.039 0.000 1.606 215 H HN 0.212 nan 8.280 nan 0.000 0.558 216 G N 1.565 110.461 108.800 0.160 0.000 2.476 216 G HA2 -0.306 3.657 3.960 0.006 0.000 0.218 216 G HA3 -0.306 3.657 3.960 0.006 0.000 0.218 216 G C 1.792 176.796 174.900 0.174 0.000 1.164 216 G CA 0.672 45.856 45.100 0.141 0.000 0.768 216 G HN 0.188 nan 8.290 nan 0.000 0.560 217 K N -0.062 120.516 120.400 0.297 0.000 2.152 217 K HA 0.034 4.358 4.320 0.006 0.000 0.206 217 K C 2.443 179.078 176.600 0.058 0.000 1.048 217 K CA 0.758 57.166 56.287 0.201 0.000 0.933 217 K CB -0.203 32.403 32.500 0.177 0.000 0.721 217 K HN 0.273 nan 8.250 nan 0.000 0.447 218 R N 0.148 120.675 120.500 0.046 0.000 2.092 218 R HA -0.015 4.328 4.340 0.006 0.000 0.231 218 R C 2.111 178.333 176.300 -0.130 0.000 1.119 218 R CA 0.918 57.008 56.100 -0.017 0.000 0.970 218 R CB -0.240 30.076 30.300 0.026 0.000 0.864 218 R HN 0.208 nan 8.270 nan 0.000 0.440 219 L N 1.106 122.210 121.223 -0.199 0.000 2.017 219 L HA -0.194 4.149 4.340 0.006 0.000 0.208 219 L C 1.716 178.342 176.870 -0.406 0.000 1.073 219 L CA 1.859 56.463 54.840 -0.393 0.000 0.745 219 L CB -0.352 41.341 42.059 -0.610 0.000 0.894 219 L HN 0.335 nan 8.230 nan 0.000 0.432 220 E N -0.334 119.663 120.200 -0.339 0.000 2.085 220 E HA -0.261 4.092 4.350 0.006 0.000 0.194 220 E C 2.171 178.692 176.600 -0.131 0.000 0.994 220 E CA 1.322 57.585 56.400 -0.229 0.000 0.801 220 E CB -0.070 29.593 29.700 -0.063 0.000 0.743 220 E HN 0.522 nan 8.360 nan 0.000 0.453 221 R N 0.382 120.812 120.500 -0.117 0.000 2.081 221 R HA -0.148 4.195 4.340 0.006 0.000 0.235 221 R C 2.487 178.650 176.300 -0.228 0.000 1.131 221 R CA 0.947 56.977 56.100 -0.116 0.000 0.960 221 R CB -0.418 29.826 30.300 -0.092 0.000 0.856 221 R HN 0.112 nan 8.270 nan 0.000 0.436 222 L N 0.848 121.874 121.223 -0.328 0.000 2.017 222 L HA -0.110 4.234 4.340 0.006 0.000 0.208 222 L C 2.319 178.811 176.870 -0.631 0.000 1.073 222 L CA 1.978 56.452 54.840 -0.609 0.000 0.745 222 L CB -0.633 41.081 42.059 -0.575 0.000 0.894 222 L HN 0.162 nan 8.230 nan 0.000 0.432 223 A N -0.653 122.008 122.820 -0.265 0.000 1.883 223 A HA -0.261 4.062 4.320 0.006 0.000 0.217 223 A C 2.275 180.035 177.584 0.294 0.000 1.186 223 A CA 2.076 54.181 52.037 0.114 0.000 0.624 223 A CB -0.616 18.426 19.000 0.070 0.000 0.822 223 A HN 0.397 nan 8.150 nan 0.000 0.444 224 K N -0.261 120.247 120.400 0.179 0.000 2.074 224 K HA -0.095 4.229 4.320 0.006 0.000 0.209 224 K C 1.961 178.555 176.600 -0.009 0.000 1.048 224 K CA 1.441 57.822 56.287 0.157 0.000 0.926 224 K CB -0.914 31.639 32.500 0.088 0.000 0.713 224 K HN 0.469 nan 8.250 nan 0.000 0.444 225 G N -1.060 107.639 108.800 -0.170 0.000 2.422 225 G HA2 -0.175 3.789 3.960 0.006 0.000 0.218 225 G HA3 -0.175 3.789 3.960 0.006 0.000 0.218 225 G C 1.387 176.190 174.900 -0.162 0.000 1.140 225 G CA 0.379 45.337 45.100 -0.236 0.000 0.775 225 G HN 0.285 nan 8.290 nan 0.000 0.545 226 F N -0.976 118.843 119.950 -0.219 0.000 2.335 226 F HA 0.285 4.815 4.527 0.005 0.000 0.296 226 F C 0.472 175.831 175.800 -0.736 0.000 1.091 226 F CA -0.114 57.586 58.000 -0.500 0.000 1.399 226 F CB 0.338 38.985 39.000 -0.589 0.000 1.067 226 F HN -0.028 nan 8.300 nan 0.000 0.520 227 F N 0.742 120.721 119.950 0.048 0.000 2.523 227 F HA 0.295 4.826 4.527 0.007 0.000 0.322 227 F C -1.709 173.938 175.800 -0.255 0.000 1.361 227 F CA -2.467 55.459 58.000 -0.123 0.000 1.151 227 F CB -0.064 38.808 39.000 -0.213 0.000 1.391 227 F HN -0.249 nan 8.300 nan 0.000 0.566 228 P HA -0.165 nan 4.420 nan 0.000 0.215 228 P C 1.774 179.022 177.300 -0.086 0.000 1.153 228 P CA 1.742 64.801 63.100 -0.069 0.000 0.853 228 P CB 0.313 31.984 31.700 -0.050 0.000 0.788 229 G N 0.221 108.982 108.800 -0.064 0.000 2.433 229 G HA2 -0.237 3.727 3.960 0.006 0.000 0.216 229 G HA3 -0.237 3.727 3.960 0.006 0.000 0.216 229 G C 1.791 176.631 174.900 -0.101 0.000 1.186 229 G CA 1.210 46.279 45.100 -0.051 0.000 0.779 229 G HN 0.250 nan 8.290 nan 0.000 0.543 230 S N 1.227 116.804 115.700 -0.205 0.000 2.382 230 S HA -0.025 4.448 4.470 0.006 0.000 0.228 230 S C 2.765 177.104 174.600 -0.436 0.000 1.027 230 S CA 1.225 59.214 58.200 -0.351 0.000 0.991 230 S CB -0.414 62.380 63.200 -0.677 0.000 0.823 230 S HN 0.604 nan 8.310 nan 0.000 0.469 231 A N 2.151 124.645 122.820 -0.543 0.000 1.902 231 A HA -0.214 4.110 4.320 0.006 0.000 0.217 231 A C 2.176 179.748 177.584 -0.020 0.000 1.181 231 A CA 1.631 53.548 52.037 -0.200 0.000 0.623 231 A CB -0.691 18.259 19.000 -0.084 0.000 0.818 231 A HN 0.740 nan 8.150 nan 0.000 0.443 232 Q N -0.150 119.626 119.800 -0.039 0.000 2.378 232 Q HA -0.041 4.302 4.340 0.006 0.000 0.205 232 Q C 1.686 177.702 176.000 0.027 0.000 0.954 232 Q CA 1.464 57.270 55.803 0.005 0.000 0.901 232 Q CB -0.389 28.347 28.738 -0.003 0.000 0.981 232 Q HN 0.652 nan 8.270 nan 0.000 0.483 233 S N -0.683 115.034 115.700 0.028 0.000 2.501 233 S HA 0.131 4.604 4.470 0.006 0.000 0.220 233 S C 0.494 175.161 174.600 0.110 0.000 0.997 233 S CA -0.045 58.194 58.200 0.064 0.000 0.919 233 S CB 0.548 63.788 63.200 0.067 0.000 0.778 233 S HN 0.477 nan 8.310 nan 0.000 0.523 234 C N 2.336 121.712 119.300 0.127 0.000 3.008 234 C HA 0.444 4.908 4.460 0.006 0.000 0.405 234 C C 0.889 175.991 174.990 0.187 0.000 1.046 234 C CA -0.569 58.550 59.018 0.168 0.000 1.249 234 C CB 0.513 28.405 27.740 0.253 0.000 1.656 234 C HN 0.496 nan 8.230 nan 0.000 0.517 235 E N 3.547 123.838 120.200 0.152 0.000 2.070 235 E HA -0.086 4.268 4.350 0.006 0.000 0.197 235 E C 1.314 178.020 176.600 0.178 0.000 1.004 235 E CA 1.880 58.378 56.400 0.163 0.000 0.805 235 E CB -0.244 29.523 29.700 0.112 0.000 0.744 235 E HN 0.914 nan 8.360 nan 0.000 0.451 236 A N 0.792 123.677 122.820 0.109 0.000 3.163 236 A HA 0.340 4.664 4.320 0.006 0.000 0.283 236 A C 0.800 178.306 177.584 -0.129 0.000 1.412 236 A CA -0.380 51.670 52.037 0.022 0.000 1.053 236 A CB -1.431 17.604 19.000 0.059 0.000 1.082 236 A HN 0.406 nan 8.150 nan 0.000 0.639 237 F N -1.639 118.167 119.950 -0.241 0.000 2.365 237 F HA -0.057 4.473 4.527 0.005 0.000 0.300 237 F C 1.162 176.666 175.800 -0.492 0.000 1.090 237 F CA 0.835 58.455 58.000 -0.634 0.000 1.408 237 F CB -0.510 38.294 39.000 -0.328 0.000 1.060 237 F HN 0.232 nan 8.300 nan 0.000 0.534 238 L N 0.514 121.171 121.223 -0.945 0.000 2.275 238 L HA -0.064 4.279 4.340 0.006 0.000 0.215 238 L C 2.388 179.165 176.870 -0.156 0.000 1.119 238 L CA 0.882 55.378 54.840 -0.573 0.000 0.790 238 L CB -0.567 41.254 42.059 -0.398 0.000 0.919 238 L HN 0.156 nan 8.230 nan 0.000 0.443 239 R N -0.993 119.430 120.500 -0.128 0.000 2.316 239 R HA -0.077 4.266 4.340 0.006 0.000 0.202 239 R C 1.565 177.942 176.300 0.128 0.000 1.029 239 R CA 0.507 56.629 56.100 0.037 0.000 1.018 239 R CB -0.302 30.041 30.300 0.071 0.000 0.888 239 R HN 0.590 nan 8.270 nan 0.000 0.471 240 H N 0.677 119.771 119.070 0.040 0.000 2.546 240 H HA 0.072 4.631 4.556 0.006 0.000 0.277 240 H C 0.138 175.472 175.328 0.009 0.000 1.004 240 H CA -0.088 55.982 56.048 0.037 0.000 1.231 240 H CB 0.188 29.985 29.762 0.058 0.000 1.382 240 H HN -0.038 nan 8.280 nan 0.000 0.580 241 K N -0.246 120.222 120.400 0.112 0.000 3.150 241 K HA -0.223 4.100 4.320 0.006 0.000 0.267 241 K C 0.013 176.648 176.600 0.058 0.000 1.028 241 K CA 0.562 56.884 56.287 0.060 0.000 0.753 241 K CB -1.024 31.469 32.500 -0.013 0.000 1.288 241 K HN 0.446 nan 8.250 nan 0.000 0.473 242 M N -0.953 118.677 119.600 0.050 0.000 2.289 242 M HA 0.027 4.511 4.480 0.006 0.000 0.335 242 M C -0.193 176.097 176.300 -0.016 0.000 0.961 242 M CA 0.132 55.425 55.300 -0.012 0.000 1.018 242 M CB 1.393 33.941 32.600 -0.087 0.000 1.678 242 M HN -0.018 nan 8.290 nan 0.000 0.589 243 T N 2.569 117.134 114.554 0.018 0.000 2.749 243 T HA 0.617 4.970 4.350 0.006 0.000 0.287 243 T C -0.421 174.419 174.700 0.234 0.000 0.970 243 T CA -0.237 61.867 62.100 0.007 0.000 0.980 243 T CB 1.227 70.032 68.868 -0.105 0.000 0.924 243 T HN 0.112 nan 8.240 nan 0.000 0.456 244 L N 4.505 125.926 121.223 0.330 0.000 2.329 244 L HA 0.679 5.022 4.340 0.006 0.000 0.279 244 L C -0.528 176.729 176.870 0.645 0.000 1.014 244 L CA -0.928 54.218 54.840 0.511 0.000 0.814 244 L CB 1.550 43.865 42.059 0.428 0.000 1.257 244 L HN 0.519 nan 8.230 nan 0.000 0.424 245 I N 1.814 122.805 120.570 0.701 0.000 2.512 245 I HA 0.203 4.377 4.170 0.006 0.000 0.287 245 I C 0.168 176.329 176.117 0.074 0.000 1.069 245 I CA -0.400 61.114 61.300 0.356 0.000 1.056 245 I CB 2.379 40.440 38.000 0.101 0.000 1.229 245 I HN 0.662 nan 8.210 nan 0.000 0.429 246 S N 6.728 122.142 115.700 -0.477 0.000 2.593 246 S HA 0.341 4.815 4.470 0.006 0.000 0.269 246 S C -1.528 172.553 174.600 -0.865 0.000 1.334 246 S CA -0.853 56.459 58.200 -1.480 0.000 1.015 246 S CB 0.900 63.261 63.200 -1.399 0.000 0.912 246 S HN 0.519 nan 8.310 nan 0.000 0.541 247 P HA -0.066 nan 4.420 nan 0.000 0.220 247 P C 1.548 178.625 177.300 -0.373 0.000 1.148 247 P CA 0.866 63.529 63.100 -0.727 0.000 0.803 247 P CB -0.072 31.412 31.700 -0.359 0.000 0.782 248 L N -1.592 119.448 121.223 -0.306 0.000 2.093 248 L HA -0.120 4.224 4.340 0.006 0.000 0.208 248 L C 2.767 179.579 176.870 -0.098 0.000 1.085 248 L CA 1.189 55.951 54.840 -0.130 0.000 0.755 248 L CB -0.754 41.230 42.059 -0.125 0.000 0.904 248 L HN -0.049 nan 8.230 nan 0.000 0.435 249 M N -0.535 118.974 119.600 -0.152 0.000 2.156 249 M HA -0.136 4.347 4.480 0.006 0.000 0.264 249 M C 2.348 178.698 176.300 0.083 0.000 1.067 249 M CA 1.613 56.913 55.300 -0.000 0.000 1.131 249 M CB -0.808 31.752 32.600 -0.065 0.000 1.368 249 M HN 0.224 nan 8.290 nan 0.000 0.416 250 L N -0.418 120.732 121.223 -0.123 0.000 2.012 250 L HA -0.265 4.079 4.340 0.006 0.000 0.210 250 L C 2.566 179.478 176.870 0.070 0.000 1.073 250 L CA 1.414 56.182 54.840 -0.121 0.000 0.748 250 L CB -0.852 40.925 42.059 -0.470 0.000 0.891 250 L HN 0.330 nan 8.230 nan 0.000 0.431 251 K N 0.831 121.297 120.400 0.110 0.000 2.032 251 K HA -0.263 4.061 4.320 0.006 0.000 0.209 251 K C 2.256 178.897 176.600 0.067 0.000 1.048 251 K CA 1.742 58.142 56.287 0.188 0.000 0.927 251 K CB -0.052 32.568 32.500 0.199 0.000 0.712 251 K HN 0.106 nan 8.250 nan 0.000 0.441 252 K N -0.442 119.970 120.400 0.020 0.000 2.147 252 K HA -0.170 4.154 4.320 0.006 0.000 0.205 252 K C 0.738 177.162 176.600 -0.294 0.000 1.049 252 K CA 1.421 57.630 56.287 -0.131 0.000 0.936 252 K CB 0.011 32.413 32.500 -0.163 0.000 0.722 252 K HN 0.221 nan 8.250 nan 0.000 0.446 253 Y N -0.130 120.172 120.300 0.004 0.000 2.571 253 Y HA 0.250 4.804 4.550 0.006 0.000 0.275 253 Y C 1.003 176.885 175.900 -0.030 0.000 1.179 253 Y CA 0.173 58.266 58.100 -0.011 0.000 1.242 253 Y CB 0.880 39.329 38.460 -0.018 0.000 1.126 253 Y HN 0.289 nan 8.280 nan 0.000 0.524 254 G N 1.073 109.903 108.800 0.051 0.000 2.179 254 G HA2 -0.319 3.644 3.960 0.006 0.000 0.257 254 G HA3 -0.319 3.644 3.960 0.006 0.000 0.257 254 G C 0.075 174.982 174.900 0.010 0.000 1.010 254 G CA 0.079 45.193 45.100 0.022 0.000 0.736 254 G HN 0.399 nan 8.290 nan 0.000 0.513 255 I N 2.628 123.226 120.570 0.047 0.000 2.337 255 I HA 0.226 4.400 4.170 0.006 0.000 0.291 255 I C -1.414 174.774 176.117 0.117 0.000 1.046 255 I CA -2.110 59.195 61.300 0.009 0.000 1.324 255 I CB 1.081 39.050 38.000 -0.050 0.000 1.409 255 I HN -0.044 nan 8.210 nan 0.000 0.494 256 P HA 0.219 nan 4.420 nan 0.000 0.271 256 P C -0.994 176.467 177.300 0.268 0.000 1.216 256 P CA 0.228 63.361 63.100 0.054 0.000 0.776 256 P CB 0.634 32.255 31.700 -0.132 0.000 0.881 257 F N -0.820 119.185 119.950 0.092 0.000 2.773 257 F HA 0.729 5.259 4.527 0.006 0.000 0.314 257 F C -1.829 174.094 175.800 0.205 0.000 1.160 257 F CA -1.019 57.094 58.000 0.189 0.000 0.920 257 F CB 1.254 40.406 39.000 0.254 0.000 1.323 257 F HN 0.159 nan 8.300 nan 0.000 0.457 258 D N 0.356 120.915 120.400 0.265 0.000 2.579 258 D HA 0.509 5.152 4.640 0.006 0.000 0.257 258 D C -1.875 174.649 176.300 0.373 0.000 1.176 258 D CA -0.542 53.527 54.000 0.115 0.000 0.914 258 D CB 2.724 43.571 40.800 0.078 0.000 1.431 258 D HN 0.854 nan 8.370 nan 0.000 0.454 259 K N -0.303 120.238 120.400 0.236 0.000 2.435 259 K HA 0.793 5.116 4.320 0.006 0.000 0.251 259 K C -1.623 174.984 176.600 0.011 0.000 0.954 259 K CA -0.940 55.451 56.287 0.174 0.000 0.820 259 K CB 2.580 35.215 32.500 0.225 0.000 1.292 259 K HN 0.166 nan 8.250 nan 0.000 0.436 260 V N 0.519 120.392 119.914 -0.068 0.000 3.120 260 V HA 0.485 4.608 4.120 0.006 0.000 0.303 260 V C -1.742 174.250 176.094 -0.170 0.000 1.238 260 V CA -0.257 61.966 62.300 -0.127 0.000 1.008 260 V CB 2.720 34.487 31.823 -0.094 0.000 1.064 260 V HN 0.990 nan 8.190 nan 0.000 0.434 261 T N 4.814 119.230 114.554 -0.230 0.000 2.792 261 T HA 0.420 4.773 4.350 0.006 0.000 0.280 261 T C -0.769 173.845 174.700 -0.144 0.000 0.990 261 T CA -0.145 61.822 62.100 -0.222 0.000 0.960 261 T CB 1.280 69.939 68.868 -0.348 0.000 0.939 261 T HN 0.795 nan 8.240 nan 0.000 0.439 262 Q N 2.933 122.691 119.800 -0.070 0.000 2.256 262 Q HA 0.273 4.617 4.340 0.006 0.000 0.254 262 Q C -0.557 175.359 176.000 -0.140 0.000 0.916 262 Q CA -0.544 55.206 55.803 -0.089 0.000 0.932 262 Q CB 0.793 29.549 28.738 0.029 0.000 1.207 262 Q HN 0.549 nan 8.270 nan 0.000 0.426 263 E N 1.457 121.569 120.200 -0.146 0.000 2.232 263 E HA 0.436 4.790 4.350 0.006 0.000 0.264 263 E C -0.793 175.696 176.600 -0.185 0.000 0.973 263 E CA -0.729 55.586 56.400 -0.141 0.000 0.849 263 E CB 1.472 31.118 29.700 -0.090 0.000 1.198 263 E HN 0.777 nan 8.360 nan 0.000 0.407 264 A N 0.180 122.900 122.820 -0.166 0.000 2.565 264 A HA 0.347 4.671 4.320 0.006 0.000 0.237 264 A C 1.191 178.643 177.584 -0.221 0.000 1.053 264 A CA 1.103 53.010 52.037 -0.217 0.000 0.755 264 A CB -0.593 18.347 19.000 -0.101 0.000 0.980 264 A HN 0.837 nan 8.150 nan 0.000 0.506 265 G N 1.396 109.956 108.800 -0.399 0.000 2.176 265 G HA2 -0.194 3.769 3.960 0.006 0.000 0.253 265 G HA3 -0.194 3.769 3.960 0.006 0.000 0.253 265 G C -0.034 174.747 174.900 -0.199 0.000 0.979 265 G CA 0.584 45.554 45.100 -0.216 0.000 0.641 265 G HN 0.900 nan 8.290 nan 0.000 0.530 266 E N -0.811 119.170 120.200 -0.366 0.000 2.207 266 E HA 0.675 5.029 4.350 0.006 0.000 0.270 266 E C -0.755 175.701 176.600 -0.240 0.000 0.927 266 E CA -0.865 55.417 56.400 -0.196 0.000 0.799 266 E CB 1.199 30.808 29.700 -0.152 0.000 1.172 266 E HN 0.130 nan 8.360 nan 0.000 0.404 267 F N 1.579 121.550 119.950 0.035 0.000 2.425 267 F HA 0.416 4.945 4.527 0.004 0.000 0.331 267 F C 0.218 176.017 175.800 -0.002 0.000 1.085 267 F CA -0.736 57.350 58.000 0.143 0.000 1.028 267 F CB 1.079 40.271 39.000 0.319 0.000 1.177 267 F HN 0.118 nan 8.300 nan 0.000 0.487 268 M N 4.256 123.943 119.600 0.145 0.000 2.395 268 M HA 0.492 4.976 4.480 0.006 0.000 0.307 268 M C -0.924 175.320 176.300 -0.095 0.000 1.091 268 M CA -0.605 54.573 55.300 -0.203 0.000 0.919 268 M CB 2.041 34.166 32.600 -0.792 0.000 1.662 268 M HN 0.410 nan 8.290 nan 0.000 0.440 269 I N 2.054 122.543 120.570 -0.135 0.000 2.436 269 I HA 0.404 4.578 4.170 0.006 0.000 0.289 269 I C 0.194 176.087 176.117 -0.372 0.000 1.010 269 I CA -0.609 60.596 61.300 -0.158 0.000 1.098 269 I CB 2.393 40.316 38.000 -0.127 0.000 1.266 269 I HN 0.702 nan 8.210 nan 0.000 0.434 270 T N 2.784 117.093 114.554 -0.409 0.000 2.859 270 T HA 0.660 5.013 4.350 0.006 0.000 0.281 270 T C -0.567 173.804 174.700 -0.549 0.000 1.005 270 T CA -0.423 61.441 62.100 -0.392 0.000 1.025 270 T CB 1.055 69.646 68.868 -0.462 0.000 0.977 270 T HN 0.146 nan 8.240 nan 0.000 0.458 271 F N 1.788 121.603 119.950 -0.225 0.000 2.450 271 F HA 0.548 5.080 4.527 0.008 0.000 0.328 271 F C -2.154 173.319 175.800 -0.546 0.000 1.068 271 F CA -2.806 54.903 58.000 -0.484 0.000 1.007 271 F CB 0.575 39.399 39.000 -0.293 0.000 1.251 271 F HN 0.368 nan 8.300 nan 0.000 0.492 272 P HA -0.099 nan 4.420 nan 0.000 0.260 272 P C -0.576 176.569 177.300 -0.258 0.000 1.172 272 P CA 0.852 63.596 63.100 -0.593 0.000 0.760 272 P CB -0.165 30.843 31.700 -1.152 0.000 0.773 273 Y N 1.684 121.876 120.300 -0.181 0.000 4.272 273 Y HA -0.219 4.334 4.550 0.005 0.000 0.232 273 Y C 0.522 176.362 175.900 -0.101 0.000 1.149 273 Y CA 1.263 59.314 58.100 -0.081 0.000 1.961 273 Y CB -1.647 36.923 38.460 0.183 0.000 1.611 273 Y HN 0.470 nan 8.280 nan 0.000 0.682 274 G N 1.138 109.851 108.800 -0.145 0.000 2.356 274 G HA2 0.413 4.376 3.960 0.006 0.000 0.312 274 G HA3 0.413 4.376 3.960 0.006 0.000 0.312 274 G C -0.851 174.075 174.900 0.042 0.000 1.096 274 G CA -0.427 44.668 45.100 -0.009 0.000 0.950 274 G HN 0.282 nan 8.290 nan 0.000 0.428 275 Y N 3.447 123.777 120.300 0.050 0.000 2.359 275 Y HA 0.284 4.838 4.550 0.006 0.000 0.330 275 Y C 1.300 177.474 175.900 0.457 0.000 1.143 275 Y CA 0.284 58.466 58.100 0.137 0.000 1.318 275 Y CB 0.766 39.284 38.460 0.096 0.000 1.234 275 Y HN 0.659 nan 8.280 nan 0.000 0.522 276 H N 0.718 120.005 119.070 0.362 0.000 3.008 276 H HA 0.931 5.490 4.556 0.004 0.000 0.354 276 H C -1.593 173.583 175.328 -0.254 0.000 1.252 276 H CA -1.392 54.766 56.048 0.182 0.000 1.117 276 H CB 1.381 31.345 29.762 0.337 0.000 1.857 276 H HN 0.673 nan 8.280 nan 0.000 0.547 277 A N -0.100 122.388 122.820 -0.553 0.000 2.599 277 A HA 0.846 5.169 4.320 0.006 0.000 0.290 277 A C -0.572 176.283 177.584 -1.216 0.000 1.101 277 A CA -0.208 51.204 52.037 -1.042 0.000 0.674 277 A CB 1.680 19.605 19.000 -1.792 0.000 1.277 277 A HN 1.449 nan 8.150 nan 0.000 0.419 278 G N -1.450 106.213 108.800 -1.895 0.000 2.341 278 G HA2 0.743 4.707 3.960 0.006 0.000 0.299 278 G HA3 0.743 4.707 3.960 0.006 0.000 0.299 278 G C -1.376 172.861 174.900 -1.104 0.000 1.274 278 G CA 0.278 44.498 45.100 -1.468 0.000 0.853 278 G HN 2.173 nan 8.290 nan 0.000 0.493 279 F N -1.391 118.109 119.950 -0.751 0.000 2.693 279 F HA 0.712 5.241 4.527 0.005 0.000 0.309 279 F C -1.125 174.522 175.800 -0.255 0.000 1.129 279 F CA -1.615 56.016 58.000 -0.616 0.000 0.948 279 F CB 1.036 39.300 39.000 -1.226 0.000 1.315 279 F HN 0.382 nan 8.300 nan 0.000 0.447 280 N N 0.917 119.642 118.700 0.041 0.000 2.498 280 N HA 0.177 4.920 4.740 0.006 0.000 0.287 280 N C 0.178 175.986 175.510 0.497 0.000 1.097 280 N CA -0.405 52.734 53.050 0.147 0.000 0.973 280 N CB 1.032 39.544 38.487 0.042 0.000 1.153 280 N HN 0.753 nan 8.380 nan 0.000 0.472 281 H N 0.302 119.543 119.070 0.285 0.000 2.436 281 H HA 0.200 4.759 4.556 0.005 0.000 0.294 281 H C 1.322 176.925 175.328 0.457 0.000 1.048 281 H CA 0.791 57.106 56.048 0.445 0.000 1.353 281 H CB 0.278 30.201 29.762 0.269 0.000 1.414 281 H HN 0.755 nan 8.280 nan 0.000 0.536 282 G N -1.497 107.586 108.800 0.472 0.000 2.435 282 G HA2 0.171 4.134 3.960 0.006 0.000 0.296 282 G HA3 0.171 4.134 3.960 0.006 0.000 0.296 282 G C -1.437 173.694 174.900 0.385 0.000 1.240 282 G CA -0.848 44.508 45.100 0.427 0.000 0.872 282 G HN 0.074 nan 8.290 nan 0.000 0.480 283 F N 3.018 123.129 119.950 0.267 0.000 2.602 283 F HA 0.459 4.987 4.527 0.002 0.000 0.385 283 F C 0.331 176.298 175.800 0.279 0.000 1.063 283 F CA -0.216 57.969 58.000 0.307 0.000 1.233 283 F CB -0.002 39.171 39.000 0.288 0.000 1.067 283 F HN 0.798 nan 8.300 nan 0.000 0.564 284 N N 4.389 122.812 118.700 -0.462 0.000 3.116 284 N HA 0.398 5.141 4.740 0.006 0.000 0.244 284 N C -2.018 173.051 175.510 -0.734 0.000 1.485 284 N CA -0.887 51.821 53.050 -0.569 0.000 0.884 284 N CB 1.277 39.602 38.487 -0.270 0.000 1.415 284 N HN 0.690 nan 8.380 nan 0.000 0.524 285 C N 0.391 119.091 119.300 -0.999 0.000 2.608 285 C HA 0.958 5.422 4.460 0.006 0.000 0.325 285 C C -1.029 173.556 174.990 -0.674 0.000 1.147 285 C CA 0.124 58.532 59.018 -1.016 0.000 1.359 285 C CB 0.037 26.867 27.740 -1.517 0.000 1.912 285 C HN 1.021 nan 8.230 nan 0.000 0.466 286 A N 4.219 126.793 122.820 -0.409 0.000 2.454 286 A HA 0.885 5.208 4.320 0.006 0.000 0.302 286 A C -1.200 176.404 177.584 0.033 0.000 1.079 286 A CA -0.417 51.511 52.037 -0.182 0.000 0.731 286 A CB 1.481 20.384 19.000 -0.161 0.000 1.299 286 A HN 0.941 nan 8.150 nan 0.000 0.413 287 E N 0.332 120.626 120.200 0.156 0.000 2.266 287 E HA 0.703 5.056 4.350 0.006 0.000 0.268 287 E C -0.659 176.105 176.600 0.272 0.000 0.879 287 E CA -0.356 56.217 56.400 0.289 0.000 0.762 287 E CB 1.655 31.647 29.700 0.486 0.000 1.199 287 E HN 0.959 nan 8.360 nan 0.000 0.422 288 S N 2.118 117.991 115.700 0.288 0.000 2.643 288 S HA 0.741 5.215 4.470 0.006 0.000 0.270 288 S C -0.740 173.958 174.600 0.163 0.000 1.166 288 S CA -0.641 57.692 58.200 0.222 0.000 0.815 288 S CB 2.044 65.348 63.200 0.173 0.000 1.139 288 S HN 0.534 nan 8.310 nan 0.000 0.472 289 T N -0.169 114.440 114.554 0.092 0.000 2.677 289 T HA 0.479 4.832 4.350 0.006 0.000 0.305 289 T C -1.857 172.849 174.700 0.009 0.000 1.569 289 T CA -0.692 61.407 62.100 -0.002 0.000 0.984 289 T CB 1.019 69.854 68.868 -0.055 0.000 1.629 289 T HN 0.827 nan 8.240 nan 0.000 0.494 290 N N -0.138 118.529 118.700 -0.056 0.000 2.477 290 N HA 0.844 5.588 4.740 0.006 0.000 0.284 290 N C -1.108 174.379 175.510 -0.038 0.000 1.182 290 N CA -0.634 52.356 53.050 -0.099 0.000 0.949 290 N CB 1.120 39.497 38.487 -0.183 0.000 1.204 290 N HN 0.548 nan 8.380 nan 0.000 0.526 291 F N -1.836 117.965 119.950 -0.249 0.000 2.686 291 F HA 0.878 5.407 4.527 0.003 0.000 0.311 291 F C -1.553 174.016 175.800 -0.386 0.000 1.128 291 F CA -1.233 56.584 58.000 -0.304 0.000 0.946 291 F CB 0.805 39.637 39.000 -0.279 0.000 1.336 291 F HN 0.472 nan 8.300 nan 0.000 0.457 292 A N 0.701 123.421 122.820 -0.168 0.000 2.430 292 A HA 0.920 5.244 4.320 0.006 0.000 0.300 292 A C -1.022 176.510 177.584 -0.087 0.000 1.124 292 A CA -0.761 51.084 52.037 -0.320 0.000 0.766 292 A CB 1.797 20.456 19.000 -0.568 0.000 1.328 292 A HN 0.972 nan 8.150 nan 0.000 0.424 293 T N -0.721 113.857 114.554 0.040 0.000 2.864 293 T HA 0.367 4.720 4.350 0.006 0.000 0.299 293 T C 1.043 175.785 174.700 0.069 0.000 1.166 293 T CA -0.639 61.471 62.100 0.017 0.000 1.007 293 T CB 1.531 70.393 68.868 -0.010 0.000 1.219 293 T HN 0.611 nan 8.240 nan 0.000 0.506 294 R N 0.442 120.909 120.500 -0.056 0.000 2.096 294 R HA -0.041 4.302 4.340 0.006 0.000 0.235 294 R C 2.308 178.590 176.300 -0.031 0.000 1.127 294 R CA 1.171 57.183 56.100 -0.147 0.000 0.968 294 R CB -0.101 30.122 30.300 -0.127 0.000 0.861 294 R HN 0.422 nan 8.270 nan 0.000 0.440 295 R N 0.089 120.628 120.500 0.066 0.000 2.152 295 R HA -0.187 4.156 4.340 0.006 0.000 0.232 295 R C 1.922 178.336 176.300 0.189 0.000 1.117 295 R CA 1.399 57.564 56.100 0.108 0.000 0.981 295 R CB -0.242 30.131 30.300 0.123 0.000 0.870 295 R HN 0.335 nan 8.270 nan 0.000 0.451 296 W N 0.970 122.310 121.300 0.066 0.000 2.425 296 W HA -0.074 4.591 4.660 0.009 0.000 0.277 296 W C 1.237 177.759 176.519 0.005 0.000 1.231 296 W CA 0.844 58.206 57.345 0.029 0.000 1.248 296 W CB -0.139 29.314 29.460 -0.012 0.000 1.117 296 W HN 0.007 nan 8.180 nan 0.000 0.568 297 I N 0.954 121.220 120.570 -0.506 0.000 2.145 297 I HA -0.369 3.805 4.170 0.006 0.000 0.244 297 I C 2.500 178.197 176.117 -0.700 0.000 1.075 297 I CA 1.778 62.581 61.300 -0.828 0.000 1.332 297 I CB -0.620 37.136 38.000 -0.407 0.000 1.033 297 I HN -0.037 nan 8.210 nan 0.000 0.410 298 E N 0.129 120.084 120.200 -0.409 0.000 2.106 298 E HA -0.199 4.155 4.350 0.006 0.000 0.192 298 E C 2.120 178.467 176.600 -0.422 0.000 0.984 298 E CA 1.413 57.591 56.400 -0.370 0.000 0.806 298 E CB -0.286 29.221 29.700 -0.321 0.000 0.750 298 E HN 0.548 nan 8.360 nan 0.000 0.458 299 Y N 0.324 120.346 120.300 -0.463 0.000 2.145 299 Y HA -0.119 4.435 4.550 0.006 0.000 0.286 299 Y C 2.532 178.181 175.900 -0.419 0.000 1.145 299 Y CA 1.429 59.317 58.100 -0.353 0.000 1.148 299 Y CB -0.789 37.544 38.460 -0.212 0.000 0.981 299 Y HN 0.122 nan 8.280 nan 0.000 0.507 300 G N -0.090 108.266 108.800 -0.739 0.000 2.450 300 G HA2 -0.234 3.729 3.960 0.006 0.000 0.220 300 G HA3 -0.234 3.729 3.960 0.006 0.000 0.220 300 G C 1.604 176.348 174.900 -0.260 0.000 1.130 300 G CA 0.888 45.644 45.100 -0.573 0.000 0.760 300 G HN 0.332 nan 8.290 nan 0.000 0.557 301 K N -0.152 120.067 120.400 -0.302 0.000 2.217 301 K HA 0.016 4.340 4.320 0.006 0.000 0.202 301 K C 2.165 178.771 176.600 0.010 0.000 1.051 301 K CA 0.785 57.030 56.287 -0.070 0.000 0.952 301 K CB 0.059 32.492 32.500 -0.112 0.000 0.736 301 K HN 0.354 nan 8.250 nan 0.000 0.453 302 Q N 0.103 119.855 119.800 -0.080 0.000 2.247 302 Q HA 0.212 4.556 4.340 0.006 0.000 0.211 302 Q C -0.222 175.759 176.000 -0.031 0.000 0.861 302 Q CA -0.424 55.341 55.803 -0.063 0.000 0.949 302 Q CB 1.076 29.723 28.738 -0.152 0.000 1.115 302 Q HN 0.152 nan 8.270 nan 0.000 0.507 303 A N 1.064 123.893 122.820 0.015 0.000 2.546 303 A HA 0.191 4.514 4.320 0.006 0.000 0.243 303 A C 0.158 177.791 177.584 0.083 0.000 1.063 303 A CA -0.029 52.055 52.037 0.078 0.000 0.757 303 A CB 0.314 19.397 19.000 0.139 0.000 0.991 303 A HN 0.103 nan 8.150 nan 0.000 0.503 304 V N 4.908 124.880 119.914 0.097 0.000 2.406 304 V HA 0.276 4.400 4.120 0.006 0.000 0.272 304 V C 0.354 176.513 176.094 0.110 0.000 1.043 304 V CA 0.035 62.393 62.300 0.095 0.000 0.915 304 V CB 0.403 32.287 31.823 0.102 0.000 0.988 304 V HN 0.703 nan 8.190 nan 0.000 0.466 305 L N 4.285 125.570 121.223 0.102 0.000 2.332 305 L HA 0.584 4.927 4.340 0.006 0.000 0.269 305 L C 0.228 177.162 176.870 0.107 0.000 1.016 305 L CA -0.531 54.374 54.840 0.108 0.000 0.809 305 L CB 1.748 43.872 42.059 0.109 0.000 1.280 305 L HN 0.744 nan 8.230 nan 0.000 0.447 306 C N 0.393 119.765 119.300 0.119 0.000 2.435 306 C HA 0.450 4.913 4.460 0.006 0.000 0.375 306 C C 1.393 176.465 174.990 0.138 0.000 1.281 306 C CA 0.125 59.230 59.018 0.146 0.000 1.963 306 C CB 0.358 28.219 27.740 0.203 0.000 2.490 306 C HN 0.936 nan 8.230 nan 0.000 0.557 307 S N 2.799 118.578 115.700 0.132 0.000 2.549 307 S HA -0.047 4.426 4.470 0.006 0.000 0.225 307 S C 1.596 176.258 174.600 0.104 0.000 1.039 307 S CA 0.617 58.880 58.200 0.105 0.000 0.942 307 S CB -0.915 62.336 63.200 0.085 0.000 0.881 307 S HN 1.335 nan 8.310 nan 0.000 0.503 308 C N 2.263 121.643 119.300 0.134 0.000 2.430 308 C HA 0.291 4.754 4.460 0.006 0.000 0.288 308 C C 1.030 176.067 174.990 0.078 0.000 1.448 308 C CA -0.503 58.584 59.018 0.115 0.000 1.784 308 C CB -1.579 26.258 27.740 0.162 0.000 1.776 308 C HN 0.437 nan 8.230 nan 0.000 0.547 309 R N 0.318 120.868 120.500 0.084 0.000 2.740 309 R HA 0.529 4.873 4.340 0.006 0.000 0.282 309 R C -0.962 175.371 176.300 0.054 0.000 0.969 309 R CA -0.449 55.677 56.100 0.044 0.000 0.918 309 R CB 1.307 31.620 30.300 0.021 0.000 1.175 309 R HN 0.178 nan 8.270 nan 0.000 0.464 310 K N 1.572 121.996 120.400 0.041 0.000 2.478 310 K HA 0.154 4.477 4.320 0.006 0.000 0.236 310 K C -0.947 175.678 176.600 0.041 0.000 1.021 310 K CA 0.026 56.339 56.287 0.044 0.000 1.010 310 K CB 0.482 33.005 32.500 0.038 0.000 1.331 310 K HN 0.571 nan 8.250 nan 0.000 0.470 311 D N 1.937 122.366 120.400 0.048 0.000 4.276 311 D HA -0.042 4.602 4.640 0.006 0.000 0.222 311 D C -0.528 175.806 176.300 0.056 0.000 0.458 311 D CA 0.040 54.068 54.000 0.047 0.000 0.660 311 D CB 0.028 40.851 40.800 0.039 0.000 1.643 311 D HN 0.336 nan 8.370 nan 0.000 0.106 312 M N 1.227 120.867 119.600 0.066 0.000 2.245 312 M HA 0.248 4.731 4.480 0.006 0.000 0.330 312 M C 0.708 177.054 176.300 0.076 0.000 1.098 312 M CA -0.252 55.095 55.300 0.079 0.000 1.172 312 M CB 0.663 33.322 32.600 0.098 0.000 1.467 312 M HN -0.192 nan 8.290 nan 0.000 0.454 313 V N 3.656 123.615 119.914 0.075 0.000 2.521 313 V HA 0.145 4.269 4.120 0.006 0.000 0.286 313 V C 0.586 176.734 176.094 0.091 0.000 1.034 313 V CA 0.096 62.438 62.300 0.070 0.000 1.045 313 V CB 0.308 32.163 31.823 0.055 0.000 0.974 313 V HN 0.576 nan 8.190 nan 0.000 0.480 314 K N 5.458 125.916 120.400 0.097 0.000 2.507 314 K HA 0.597 4.920 4.320 0.006 0.000 0.251 314 K C -1.491 175.192 176.600 0.138 0.000 0.943 314 K CA -0.512 55.846 56.287 0.119 0.000 0.794 314 K CB 2.022 34.586 32.500 0.107 0.000 1.188 314 K HN 0.587 nan 8.250 nan 0.000 0.428 315 I N 1.651 122.330 120.570 0.182 0.000 2.466 315 I HA 0.145 4.319 4.170 0.006 0.000 0.289 315 I C 0.280 176.561 176.117 0.273 0.000 1.026 315 I CA -0.846 60.592 61.300 0.230 0.000 1.078 315 I CB 2.119 40.287 38.000 0.280 0.000 1.249 315 I HN 0.448 nan 8.210 nan 0.000 0.429 316 S N 5.985 121.845 115.700 0.267 0.000 2.510 316 S HA 0.184 4.657 4.470 0.006 0.000 0.279 316 S C 1.049 175.878 174.600 0.381 0.000 1.284 316 S CA -0.440 57.934 58.200 0.290 0.000 1.059 316 S CB 0.491 63.830 63.200 0.232 0.000 0.901 316 S HN 0.510 nan 8.310 nan 0.000 0.491 317 M N 3.390 123.224 119.600 0.391 0.000 2.556 317 M HA 0.033 4.516 4.480 0.006 0.000 0.245 317 M C 1.705 178.113 176.300 0.181 0.000 1.128 317 M CA 0.370 55.864 55.300 0.323 0.000 1.069 317 M CB -1.197 31.458 32.600 0.090 0.000 1.469 317 M HN 0.748 nan 8.290 nan 0.000 0.494 318 D N 0.458 121.053 120.400 0.324 0.000 2.116 318 D HA -0.165 4.478 4.640 0.006 0.000 0.193 318 D C 1.911 178.298 176.300 0.146 0.000 0.998 318 D CA 1.292 55.506 54.000 0.355 0.000 0.836 318 D CB 0.345 41.426 40.800 0.468 0.000 0.951 318 D HN 0.206 nan 8.370 nan 0.000 0.449 319 V N -0.181 119.757 119.914 0.040 0.000 2.626 319 V HA -0.201 3.922 4.120 0.006 0.000 0.252 319 V C 1.967 177.950 176.094 -0.186 0.000 1.067 319 V CA 1.368 63.579 62.300 -0.147 0.000 1.081 319 V CB -0.548 31.106 31.823 -0.282 0.000 0.686 319 V HN 0.128 nan 8.190 nan 0.000 0.468 320 F N -0.728 119.275 119.950 0.089 0.000 2.187 320 F HA -0.008 4.521 4.527 0.004 0.000 0.295 320 F C 2.279 178.136 175.800 0.095 0.000 1.091 320 F CA 1.675 59.783 58.000 0.179 0.000 1.308 320 F CB -0.554 38.501 39.000 0.092 0.000 1.030 320 F HN -0.007 nan 8.300 nan 0.000 0.487 321 V N 0.279 120.217 119.914 0.040 0.000 2.358 321 V HA -0.251 3.872 4.120 0.006 0.000 0.246 321 V C 2.457 178.561 176.094 0.017 0.000 1.047 321 V CA 1.842 64.085 62.300 -0.095 0.000 1.035 321 V CB -0.665 30.859 31.823 -0.498 0.000 0.658 321 V HN 0.247 nan 8.190 nan 0.000 0.452 322 R N 0.349 120.802 120.500 -0.078 0.000 2.081 322 R HA -0.193 4.150 4.340 0.006 0.000 0.235 322 R C 2.411 178.570 176.300 -0.234 0.000 1.131 322 R CA 1.997 57.887 56.100 -0.350 0.000 0.960 322 R CB -0.149 29.813 30.300 -0.563 0.000 0.856 322 R HN 0.485 nan 8.270 nan 0.000 0.436 323 K N -1.021 119.260 120.400 -0.199 0.000 2.137 323 K HA -0.040 4.284 4.320 0.006 0.000 0.202 323 K C 1.121 177.433 176.600 -0.480 0.000 1.052 323 K CA 1.030 57.091 56.287 -0.377 0.000 0.961 323 K CB 0.184 32.370 32.500 -0.523 0.000 0.741 323 K HN 0.123 nan 8.250 nan 0.000 0.452 324 F N 0.245 120.184 119.950 -0.019 0.000 2.717 324 F HA 0.233 4.763 4.527 0.005 0.000 0.297 324 F C 0.571 176.361 175.800 -0.016 0.000 1.113 324 F CA -0.163 57.837 58.000 0.001 0.000 1.319 324 F CB 0.762 39.788 39.000 0.043 0.000 1.097 324 F HN -0.123 nan 8.300 nan 0.000 0.595 325 Q N 1.272 121.143 119.800 0.117 0.000 2.506 325 Q HA 0.161 4.504 4.340 0.006 0.000 0.380 325 Q C -1.918 174.121 176.000 0.065 0.000 0.867 325 Q CA -1.384 54.459 55.803 0.067 0.000 1.093 325 Q CB 0.723 29.476 28.738 0.025 0.000 1.388 325 Q HN 0.085 nan 8.270 nan 0.000 0.400 326 P HA -0.227 nan 4.420 nan 0.000 0.217 326 P C 0.374 177.726 177.300 0.085 0.000 1.148 326 P CA 1.553 64.672 63.100 0.032 0.000 0.828 326 P CB 0.405 32.088 31.700 -0.028 0.000 0.783 327 E N -0.022 120.216 120.200 0.063 0.000 2.418 327 E HA -0.083 4.270 4.350 0.006 0.000 0.197 327 E C 1.675 178.326 176.600 0.085 0.000 1.026 327 E CA 0.812 57.249 56.400 0.063 0.000 0.862 327 E CB -0.601 29.123 29.700 0.039 0.000 0.799 327 E HN 0.349 nan 8.360 nan 0.000 0.518 328 R N -1.280 119.287 120.500 0.110 0.000 2.476 328 R HA 0.192 4.535 4.340 0.006 0.000 0.276 328 R C 0.991 177.413 176.300 0.203 0.000 0.941 328 R CA -0.187 55.986 56.100 0.122 0.000 1.088 328 R CB -0.093 30.255 30.300 0.080 0.000 1.216 328 R HN 0.086 nan 8.270 nan 0.000 0.533 329 Y N 2.381 122.745 120.300 0.106 0.000 2.097 329 Y HA -0.272 4.281 4.550 0.005 0.000 0.282 329 Y C 2.167 178.202 175.900 0.226 0.000 1.152 329 Y CA 1.793 60.004 58.100 0.184 0.000 1.136 329 Y CB 0.047 38.578 38.460 0.118 0.000 0.975 329 Y HN -0.141 nan 8.280 nan 0.000 0.498 330 K N -0.057 120.417 120.400 0.123 0.000 2.044 330 K HA -0.213 4.110 4.320 0.006 0.000 0.210 330 K C 2.160 178.738 176.600 -0.036 0.000 1.049 330 K CA 1.971 58.258 56.287 0.001 0.000 0.927 330 K CB -0.456 32.085 32.500 0.068 0.000 0.713 330 K HN 0.416 nan 8.250 nan 0.000 0.443 331 L N -0.586 120.656 121.223 0.031 0.000 1.994 331 L HA -0.209 4.134 4.340 0.006 0.000 0.208 331 L C 2.387 179.268 176.870 0.019 0.000 1.071 331 L CA 1.563 56.416 54.840 0.022 0.000 0.745 331 L CB -0.573 41.517 42.059 0.051 0.000 0.892 331 L HN 0.456 nan 8.230 nan 0.000 0.431 332 W N 1.350 122.582 121.300 -0.112 0.000 2.333 332 W HA -0.283 4.380 4.660 0.005 0.000 0.316 332 W C 2.637 179.054 176.519 -0.170 0.000 1.215 332 W CA 1.850 59.124 57.345 -0.119 0.000 1.278 332 W CB -0.194 29.212 29.460 -0.089 0.000 1.154 332 W HN -0.084 nan 8.180 nan 0.000 0.486 333 K N -0.255 119.941 120.400 -0.341 0.000 2.211 333 K HA -0.165 4.159 4.320 0.006 0.000 0.204 333 K C 2.021 178.368 176.600 -0.421 0.000 1.047 333 K CA 1.472 57.412 56.287 -0.578 0.000 0.935 333 K CB -0.428 31.750 32.500 -0.536 0.000 0.728 333 K HN 0.207 nan 8.250 nan 0.000 0.452 334 A N -0.277 122.377 122.820 -0.276 0.000 2.169 334 A HA 0.162 4.486 4.320 0.006 0.000 0.212 334 A C 1.246 178.708 177.584 -0.203 0.000 1.153 334 A CA 0.867 52.788 52.037 -0.193 0.000 0.756 334 A CB -0.168 18.762 19.000 -0.115 0.000 0.813 334 A HN 0.439 nan 8.150 nan 0.000 0.471 335 G N -0.508 108.129 108.800 -0.273 0.000 2.160 335 G HA2 -0.253 3.711 3.960 0.006 0.000 0.244 335 G HA3 -0.253 3.711 3.960 0.006 0.000 0.244 335 G C 0.502 175.328 174.900 -0.123 0.000 1.022 335 G CA 0.661 45.619 45.100 -0.236 0.000 0.741 335 G HN 0.538 nan 8.290 nan 0.000 0.508 336 K N -0.411 119.938 120.400 -0.084 0.000 2.387 336 K HA 0.123 4.447 4.320 0.006 0.000 0.203 336 K C 0.174 176.771 176.600 -0.006 0.000 1.030 336 K CA -0.320 55.943 56.287 -0.040 0.000 1.099 336 K CB 0.600 33.080 32.500 -0.034 0.000 0.863 336 K HN 0.256 nan 8.250 nan 0.000 0.529 337 D N 1.779 122.196 120.400 0.028 0.000 2.344 337 D HA 0.037 4.680 4.640 0.006 0.000 0.253 337 D C -0.256 176.064 176.300 0.033 0.000 1.255 337 D CA 0.162 54.203 54.000 0.069 0.000 0.894 337 D CB 0.421 41.336 40.800 0.191 0.000 1.067 337 D HN 0.005 nan 8.370 nan 0.000 0.492 338 N N 2.877 121.579 118.700 0.003 0.000 2.453 338 N HA 0.038 4.782 4.740 0.006 0.000 0.270 338 N C -0.377 175.111 175.510 -0.037 0.000 1.195 338 N CA -0.184 52.855 53.050 -0.019 0.000 0.902 338 N CB 0.674 39.147 38.487 -0.023 0.000 1.186 338 N HN 0.282 nan 8.380 nan 0.000 0.510 339 T N 0.834 115.364 114.554 -0.040 0.000 2.928 339 T HA 0.130 4.484 4.350 0.006 0.000 0.305 339 T C 0.613 175.246 174.700 -0.111 0.000 1.035 339 T CA 0.173 62.229 62.100 -0.073 0.000 1.145 339 T CB 1.446 70.265 68.868 -0.082 0.000 0.963 339 T HN -0.161 nan 8.240 nan 0.000 0.545 340 V N 5.042 124.881 119.914 -0.126 0.000 2.435 340 V HA 0.390 4.513 4.120 0.006 0.000 0.290 340 V C 0.432 176.389 176.094 -0.227 0.000 1.030 340 V CA -0.861 61.342 62.300 -0.162 0.000 0.881 340 V CB 1.440 33.190 31.823 -0.122 0.000 0.983 340 V HN 0.756 nan 8.190 nan 0.000 0.445 341 I N 3.826 124.191 120.570 -0.342 0.000 2.519 341 I HA 0.249 4.422 4.170 0.006 0.000 0.287 341 I C 0.036 175.864 176.117 -0.481 0.000 1.047 341 I CA 0.108 61.113 61.300 -0.492 0.000 1.381 341 I CB 0.845 38.352 38.000 -0.821 0.000 1.417 341 I HN 0.582 nan 8.210 nan 0.000 0.540 342 D N 5.337 125.515 120.400 -0.369 0.000 2.464 342 D HA 0.129 4.773 4.640 0.006 0.000 0.243 342 D C 0.795 177.007 176.300 -0.147 0.000 1.104 342 D CA -0.406 53.455 54.000 -0.231 0.000 0.883 342 D CB 0.562 41.298 40.800 -0.106 0.000 1.050 342 D HN 0.467 nan 8.370 nan 0.000 0.524 343 H N 2.010 121.108 119.070 0.047 0.000 2.568 343 H HA -0.023 4.537 4.556 0.005 0.000 0.281 343 H C 0.897 176.308 175.328 0.138 0.000 1.028 343 H CA 0.750 56.895 56.048 0.162 0.000 1.199 343 H CB 0.297 30.148 29.762 0.149 0.000 1.352 343 H HN 0.340 nan 8.280 nan 0.000 0.605 344 T N -0.029 114.621 114.554 0.160 0.000 3.071 344 T HA 0.097 4.450 4.350 0.006 0.000 0.239 344 T C 2.234 177.042 174.700 0.181 0.000 0.997 344 T CA -0.357 61.815 62.100 0.119 0.000 1.134 344 T CB 0.382 69.274 68.868 0.040 0.000 0.928 344 T HN 0.084 nan 8.240 nan 0.000 0.453 345 L N 1.653 122.934 121.223 0.097 0.000 2.274 345 L HA -0.185 4.159 4.340 0.006 0.000 0.248 345 L C -0.925 175.988 176.870 0.073 0.000 1.118 345 L CA 1.418 56.292 54.840 0.057 0.000 0.837 345 L CB -2.193 39.874 42.059 0.014 0.000 0.973 345 L HN 0.332 nan 8.230 nan 0.000 0.435 346 P HA 0.000 nan 4.420 nan 0.000 0.216 346 P CA 0.000 63.053 63.100 -0.078 0.000 0.800 346 P CB 0.000 31.459 31.700 -0.401 0.000 0.726