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 2rc5_1_C DATA FIRST_RESID 8 DATA SEQUENCE TREPQINLFK KSNPYKAKVI SNVLLTPETG TGKRPKKEGE ALVHRIVLAI DATA SEQUENCE DHSAYPYVIG QSGGVIPPGE DPEKKAKXXX DVGYTVRLYS IASPSYSFGM DATA SEQUENCE KEDNIEFIIK RDNIYDENGN IQFKGVCSNY MCDLKPGDEV TMTGPSGKKF DATA SEQUENCE LLPNTDFSGD IMFLATGTGI APFIGMSEEL LEHKLIKFTG NITLVYGAPY DATA SEQUENCE SDELVMMDYL KGLESKHKNF KLITAISREE KNSFDGGRMY ISHRVREQAE DATA SEQUENCE AVKKILNGGG RFYICGGPKG MEKGVIEEIQ KISGNTGTYE EFKHHLEGAH DATA SEQUENCE QLFVETY 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 8 T HA 0.000 nan 4.350 nan 0.000 0.228 8 T C 0.000 174.597 174.700 -0.172 0.000 1.109 8 T CA 0.000 62.019 62.100 -0.135 0.000 1.349 8 T CB 0.000 68.899 68.868 0.052 0.000 0.612 9 R N 1.118 121.580 120.500 -0.064 0.000 2.827 9 R HA 0.395 4.733 4.340 -0.004 0.000 0.269 9 R C -0.000 176.267 176.300 -0.055 0.000 1.048 9 R CA -0.052 56.012 56.100 -0.061 0.000 1.173 9 R CB 0.134 30.434 30.300 0.000 0.000 1.070 9 R HN 0.919 nan 8.270 nan 0.000 0.498 10 E N 0.593 120.761 120.200 -0.053 0.000 7.230 10 E HA -0.097 4.251 4.350 -0.004 0.000 0.212 10 E C -2.426 174.136 176.600 -0.063 0.000 0.998 10 E CA -0.459 55.914 56.400 -0.046 0.000 1.594 10 E CB -0.043 29.638 29.700 -0.032 0.000 0.917 10 E HN 0.341 nan 8.360 nan 0.000 0.275 11 P HA 0.001 nan 4.420 nan 0.000 0.271 11 P C -0.771 176.491 177.300 -0.064 0.000 1.220 11 P CA 0.353 63.416 63.100 -0.061 0.000 0.768 11 P CB 0.741 32.420 31.700 -0.035 0.000 0.848 12 Q N 2.275 122.022 119.800 -0.089 0.000 2.266 12 Q HA 0.655 4.992 4.340 -0.004 0.000 0.261 12 Q C 0.098 176.035 176.000 -0.105 0.000 0.985 12 Q CA -0.927 54.816 55.803 -0.100 0.000 0.873 12 Q CB 2.127 30.788 28.738 -0.129 0.000 1.306 12 Q HN 0.510 nan 8.270 nan 0.000 0.447 13 I N -1.477 119.040 120.570 -0.088 0.000 2.785 13 I HA 0.500 4.667 4.170 -0.004 0.000 0.302 13 I C -0.432 175.638 176.117 -0.079 0.000 1.069 13 I CA -1.047 60.210 61.300 -0.071 0.000 1.045 13 I CB 1.902 39.880 38.000 -0.035 0.000 1.236 13 I HN 0.516 nan 8.210 nan 0.000 0.429 14 N N 2.375 121.043 118.700 -0.054 0.000 2.725 14 N HA -0.186 4.551 4.740 -0.004 0.000 0.249 14 N C 0.574 176.023 175.510 -0.103 0.000 1.103 14 N CA 0.911 53.938 53.050 -0.039 0.000 0.707 14 N CB -1.323 37.147 38.487 -0.029 0.000 1.043 14 N HN 0.761 nan 8.380 nan 0.000 0.553 15 L N -1.690 119.422 121.223 -0.185 0.000 2.131 15 L HA -0.021 4.316 4.340 -0.004 0.000 0.210 15 L C 0.350 176.820 176.870 -0.666 0.000 1.092 15 L CA 1.287 55.870 54.840 -0.429 0.000 0.759 15 L CB -0.100 41.651 42.059 -0.515 0.000 0.903 15 L HN 0.058 nan 8.230 nan 0.000 0.435 16 F N -0.733 119.249 119.950 0.053 0.000 2.540 16 F HA 0.483 5.007 4.527 -0.004 0.000 0.317 16 F C 0.121 175.977 175.800 0.092 0.000 1.104 16 F CA -0.865 57.206 58.000 0.118 0.000 0.913 16 F CB 1.523 40.667 39.000 0.239 0.000 1.170 16 F HN -0.278 nan 8.300 nan 0.000 0.450 17 K N 1.376 121.917 120.400 0.234 0.000 2.372 17 K HA 0.367 4.684 4.320 -0.004 0.000 0.251 17 K C 0.515 177.196 176.600 0.136 0.000 1.055 17 K CA -1.101 55.270 56.287 0.140 0.000 0.879 17 K CB 2.299 34.844 32.500 0.075 0.000 1.384 17 K HN 0.542 nan 8.250 nan 0.000 0.465 18 K N -0.263 120.189 120.400 0.086 0.000 2.152 18 K HA -0.160 4.158 4.320 -0.004 0.000 0.206 18 K C 1.664 178.303 176.600 0.064 0.000 1.048 18 K CA 2.252 58.578 56.287 0.066 0.000 0.933 18 K CB -0.264 32.260 32.500 0.039 0.000 0.721 18 K HN 0.486 nan 8.250 nan 0.000 0.447 19 S N 1.335 117.072 115.700 0.062 0.000 2.406 19 S HA -0.176 4.291 4.470 -0.004 0.000 0.228 19 S C 0.795 175.443 174.600 0.079 0.000 1.020 19 S CA 0.777 59.010 58.200 0.055 0.000 0.965 19 S CB -0.743 62.481 63.200 0.040 0.000 0.798 19 S HN 0.701 nan 8.310 nan 0.000 0.488 20 N N 1.074 119.848 118.700 0.123 0.000 2.752 20 N HA 0.421 5.159 4.740 -0.004 0.000 0.260 20 N C -3.201 172.506 175.510 0.327 0.000 1.562 20 N CA -1.721 51.441 53.050 0.187 0.000 0.788 20 N CB 1.560 40.144 38.487 0.162 0.000 1.192 20 N HN 0.122 nan 8.380 nan 0.000 0.503 21 P HA 0.057 nan 4.420 nan 0.000 0.276 21 P C -1.230 176.130 177.300 0.100 0.000 1.261 21 P CA -0.159 63.065 63.100 0.207 0.000 0.800 21 P CB 0.864 32.613 31.700 0.082 0.000 1.066 22 Y N 1.135 121.257 120.300 -0.296 0.000 2.328 22 Y HA 0.275 4.823 4.550 -0.003 0.000 0.337 22 Y C 0.156 175.864 175.900 -0.320 0.000 1.008 22 Y CA -0.461 57.242 58.100 -0.662 0.000 1.129 22 Y CB 1.040 38.743 38.460 -1.262 0.000 1.185 22 Y HN 0.074 nan 8.280 nan 0.000 0.476 23 K N 5.541 125.430 120.400 -0.851 0.000 2.253 23 K HA 0.620 4.938 4.320 -0.004 0.000 0.277 23 K C -0.901 175.281 176.600 -0.697 0.000 1.053 23 K CA -0.341 55.615 56.287 -0.552 0.000 0.892 23 K CB 1.234 33.525 32.500 -0.349 0.000 1.102 23 K HN 0.711 nan 8.250 nan 0.000 0.469 24 A N 3.726 126.343 122.820 -0.339 0.000 2.330 24 A HA 0.528 4.846 4.320 -0.004 0.000 0.327 24 A C -0.388 177.139 177.584 -0.095 0.000 1.155 24 A CA -0.801 51.139 52.037 -0.161 0.000 0.803 24 A CB 0.945 19.934 19.000 -0.018 0.000 1.208 24 A HN 0.404 nan 8.150 nan 0.000 0.477 25 K N 1.338 121.703 120.400 -0.060 0.000 2.130 25 K HA 0.410 4.728 4.320 -0.004 0.000 0.268 25 K C -0.487 176.099 176.600 -0.024 0.000 0.983 25 K CA -0.527 55.734 56.287 -0.042 0.000 0.893 25 K CB 1.776 34.255 32.500 -0.035 0.000 1.066 25 K HN 0.427 nan 8.250 nan 0.000 0.450 26 V N 5.092 124.987 119.914 -0.033 0.000 2.479 26 V HA 0.035 4.153 4.120 -0.004 0.000 0.281 26 V C 1.824 177.906 176.094 -0.020 0.000 1.031 26 V CA 0.144 62.424 62.300 -0.033 0.000 1.038 26 V CB 0.137 31.926 31.823 -0.057 0.000 0.981 26 V HN 0.666 nan 8.190 nan 0.000 0.478 27 I N 3.299 123.863 120.570 -0.010 0.000 2.296 27 I HA 0.014 4.182 4.170 -0.004 0.000 0.242 27 I C 1.018 177.130 176.117 -0.010 0.000 1.087 27 I CA 1.089 62.386 61.300 -0.005 0.000 1.393 27 I CB 0.273 38.277 38.000 0.006 0.000 1.093 27 I HN 0.801 nan 8.210 nan 0.000 0.421 28 S N -0.114 115.580 115.700 -0.010 0.000 2.550 28 S HA 0.500 4.967 4.470 -0.004 0.000 0.270 28 S C -0.892 173.705 174.600 -0.005 0.000 1.145 28 S CA -0.882 57.312 58.200 -0.009 0.000 0.852 28 S CB 2.140 65.334 63.200 -0.009 0.000 1.119 28 S HN 0.179 nan 8.310 nan 0.000 0.465 29 N N 0.762 119.467 118.700 0.008 0.000 2.621 29 N HA 0.408 5.146 4.740 -0.004 0.000 0.271 29 N C -1.229 174.342 175.510 0.102 0.000 1.181 29 N CA -0.428 52.650 53.050 0.048 0.000 0.805 29 N CB 1.566 40.054 38.487 0.002 0.000 1.351 29 N HN 1.130 nan 8.380 nan 0.000 0.539 30 V N 1.965 121.914 119.914 0.059 0.000 2.459 30 V HA 0.658 4.775 4.120 -0.004 0.000 0.295 30 V C -0.257 175.721 176.094 -0.194 0.000 1.029 30 V CA -1.043 61.243 62.300 -0.024 0.000 0.874 30 V CB 1.342 33.142 31.823 -0.039 0.000 0.985 30 V HN 0.492 nan 8.190 nan 0.000 0.438 31 L N 5.302 126.289 121.223 -0.393 0.000 2.462 31 L HA 0.329 4.666 4.340 -0.004 0.000 0.272 31 L C 0.625 177.331 176.870 -0.273 0.000 1.166 31 L CA 0.659 55.111 54.840 -0.647 0.000 0.880 31 L CB 0.411 42.179 42.059 -0.485 0.000 1.142 31 L HN 0.844 nan 8.230 nan 0.000 0.473 32 L N 3.200 124.298 121.223 -0.209 0.000 2.463 32 L HA 0.153 4.491 4.340 -0.004 0.000 0.219 32 L C 0.841 177.692 176.870 -0.031 0.000 1.088 32 L CA 0.414 55.212 54.840 -0.070 0.000 0.849 32 L CB -0.305 41.749 42.059 -0.008 0.000 1.012 32 L HN 0.797 nan 8.230 nan 0.000 0.468 33 T N -2.907 111.619 114.554 -0.046 0.000 2.952 33 T HA 0.510 4.858 4.350 -0.004 0.000 0.286 33 T C -2.635 172.048 174.700 -0.029 0.000 1.024 33 T CA -2.170 59.925 62.100 -0.008 0.000 1.029 33 T CB 1.454 70.338 68.868 0.025 0.000 1.094 33 T HN -0.267 nan 8.240 nan 0.000 0.515 34 P HA 0.169 nan 4.420 nan 0.000 0.268 34 P C -0.045 177.238 177.300 -0.028 0.000 1.208 34 P CA -0.279 62.804 63.100 -0.028 0.000 0.777 34 P CB 0.255 31.934 31.700 -0.034 0.000 0.875 35 E N -0.024 120.161 120.200 -0.026 0.000 2.437 35 E HA 0.028 4.375 4.350 -0.004 0.000 0.263 35 E C 0.442 177.032 176.600 -0.017 0.000 1.030 35 E CA 0.241 56.632 56.400 -0.014 0.000 0.934 35 E CB 0.202 29.895 29.700 -0.011 0.000 0.943 35 E HN 0.371 nan 8.360 nan 0.000 0.444 36 T N 0.792 115.343 114.554 -0.004 0.000 2.934 36 T HA 0.205 4.552 4.350 -0.004 0.000 0.306 36 T C 1.174 175.857 174.700 -0.029 0.000 1.042 36 T CA 0.986 63.076 62.100 -0.017 0.000 1.145 36 T CB 0.071 68.941 68.868 0.003 0.000 0.982 36 T HN 0.696 nan 8.240 nan 0.000 0.544 37 G N 3.762 112.533 108.800 -0.049 0.000 2.383 37 G HA2 -0.257 3.700 3.960 -0.004 0.000 0.229 37 G HA3 -0.257 3.700 3.960 -0.004 0.000 0.229 37 G C 0.513 175.379 174.900 -0.058 0.000 1.089 37 G CA 0.356 45.425 45.100 -0.051 0.000 0.640 37 G HN 1.015 nan 8.290 nan 0.000 0.510 38 T N 1.280 115.803 114.554 -0.051 0.000 2.788 38 T HA 0.614 4.962 4.350 -0.004 0.000 0.287 38 T C 1.096 175.750 174.700 -0.077 0.000 1.007 38 T CA 1.292 63.360 62.100 -0.054 0.000 1.005 38 T CB 0.941 69.786 68.868 -0.038 0.000 1.012 38 T HN 2.240 nan 8.240 nan 0.000 0.530 39 G N 0.619 109.373 108.800 -0.078 0.000 2.782 39 G HA2 -0.206 3.751 3.960 -0.004 0.000 0.228 39 G HA3 -0.206 3.751 3.960 -0.004 0.000 0.228 39 G C 0.387 175.180 174.900 -0.178 0.000 1.372 39 G CA 0.103 45.139 45.100 -0.106 0.000 0.862 39 G HN 0.651 nan 8.290 nan 0.000 0.547 40 K N -0.171 120.063 120.400 -0.277 0.000 2.211 40 K HA 0.054 4.372 4.320 -0.004 0.000 0.201 40 K C 1.650 177.793 176.600 -0.762 0.000 1.052 40 K CA 0.359 56.389 56.287 -0.428 0.000 0.973 40 K CB 0.196 32.488 32.500 -0.346 0.000 0.766 40 K HN 0.481 nan 8.250 nan 0.000 0.466 41 R N 3.491 123.450 120.500 -0.902 0.000 2.473 41 R HA 0.011 4.348 4.340 -0.004 0.000 0.315 41 R C -2.329 173.786 176.300 -0.308 0.000 0.972 41 R CA -1.050 54.645 56.100 -0.674 0.000 1.047 41 R CB 0.253 30.336 30.300 -0.361 0.000 0.932 41 R HN -0.029 nan 8.270 nan 0.000 0.411 42 P HA 0.139 nan 4.420 nan 0.000 0.275 42 P C -1.228 176.011 177.300 -0.101 0.000 1.228 42 P CA -0.081 62.950 63.100 -0.116 0.000 0.786 42 P CB 0.954 32.618 31.700 -0.059 0.000 0.927 43 K N 0.569 120.915 120.400 -0.089 0.000 2.300 43 K HA 0.591 4.909 4.320 -0.004 0.000 0.264 43 K C 0.344 176.894 176.600 -0.083 0.000 1.083 43 K CA -0.128 56.096 56.287 -0.105 0.000 0.958 43 K CB -0.801 31.651 32.500 -0.081 0.000 1.318 43 K HN 0.869 nan 8.250 nan 0.000 0.448 44 K N 1.933 122.268 120.400 -0.107 0.000 3.188 44 K HA 0.210 4.528 4.320 -0.004 0.000 0.975 44 K C -0.226 176.353 176.600 -0.035 0.000 1.117 44 K CA 0.236 56.493 56.287 -0.050 0.000 1.192 44 K CB -2.425 30.064 32.500 -0.018 0.000 3.109 44 K HN 1.616 nan 8.250 nan 0.000 0.186 45 E N -2.044 118.138 120.200 -0.030 0.000 7.544 45 E HA -0.017 4.330 4.350 -0.004 0.000 0.387 45 E C 0.696 177.163 176.600 -0.222 0.000 0.583 45 E CA 1.250 57.616 56.400 -0.057 0.000 1.114 45 E CB -1.364 28.311 29.700 -0.042 0.000 0.941 45 E HN 2.249 nan 8.360 nan 0.000 0.262 46 G N 2.920 111.582 108.800 -0.231 0.000 3.377 46 G HA2 -0.084 3.873 3.960 -0.004 0.000 0.230 46 G HA3 -0.084 3.873 3.960 -0.004 0.000 0.230 46 G C 0.012 174.527 174.900 -0.641 0.000 1.240 46 G CA 0.276 45.059 45.100 -0.528 0.000 0.860 46 G HN 0.443 nan 8.290 nan 0.000 0.585 47 E N -0.053 119.638 120.200 -0.847 0.000 2.338 47 E HA 0.425 4.773 4.350 -0.004 0.000 0.272 47 E C 0.359 176.940 176.600 -0.030 0.000 1.029 47 E CA -0.032 56.223 56.400 -0.242 0.000 0.872 47 E CB 1.134 30.809 29.700 -0.041 0.000 1.015 47 E HN 0.574 nan 8.360 nan 0.000 0.417 48 A N 4.960 127.786 122.820 0.010 0.000 2.736 48 A HA 0.316 4.634 4.320 -0.004 0.000 0.335 48 A C -0.595 177.043 177.584 0.089 0.000 1.446 48 A CA -0.483 51.602 52.037 0.080 0.000 1.028 48 A CB -0.408 18.645 19.000 0.087 0.000 1.154 48 A HN 0.515 nan 8.150 nan 0.000 0.507 49 L N 2.970 124.270 121.223 0.128 0.000 2.277 49 L HA 0.509 4.846 4.340 -0.004 0.000 0.284 49 L C -0.800 176.196 176.870 0.210 0.000 1.028 49 L CA -0.570 54.360 54.840 0.150 0.000 0.835 49 L CB 1.473 43.643 42.059 0.186 0.000 1.215 49 L HN 0.302 nan 8.230 nan 0.000 0.425 50 V N 1.714 121.718 119.914 0.149 0.000 2.487 50 V HA 0.429 4.546 4.120 -0.004 0.000 0.298 50 V C -0.702 175.443 176.094 0.084 0.000 1.028 50 V CA -0.725 61.677 62.300 0.169 0.000 0.860 50 V CB 1.520 33.429 31.823 0.143 0.000 0.991 50 V HN 0.574 nan 8.190 nan 0.000 0.427 51 H N 2.477 121.562 119.070 0.024 0.000 2.492 51 H HA 0.601 5.155 4.556 -0.003 0.000 0.345 51 H C -0.060 175.271 175.328 0.005 0.000 1.136 51 H CA -0.600 55.448 56.048 0.000 0.000 1.202 51 H CB 1.506 31.247 29.762 -0.036 0.000 1.524 51 H HN 0.570 nan 8.280 nan 0.000 0.506 52 R N 2.991 123.541 120.500 0.083 0.000 2.202 52 R HA 0.362 4.699 4.340 -0.004 0.000 0.334 52 R C -1.155 175.180 176.300 0.058 0.000 1.036 52 R CA -0.623 55.510 56.100 0.056 0.000 0.878 52 R CB 0.044 30.351 30.300 0.011 0.000 1.067 52 R HN 0.497 nan 8.270 nan 0.000 0.457 53 I N 4.914 125.521 120.570 0.062 0.000 2.339 53 I HA 0.219 4.387 4.170 -0.004 0.000 0.290 53 I C -0.603 175.530 176.117 0.027 0.000 0.994 53 I CA -0.570 60.759 61.300 0.048 0.000 1.191 53 I CB 2.050 40.075 38.000 0.042 0.000 1.343 53 I HN 0.254 nan 8.210 nan 0.000 0.458 54 V N 7.415 127.331 119.914 0.004 0.000 2.357 54 V HA 0.469 4.586 4.120 -0.004 0.000 0.284 54 V C -0.053 176.039 176.094 -0.004 0.000 1.018 54 V CA -0.600 61.692 62.300 -0.014 0.000 0.841 54 V CB 1.228 33.050 31.823 -0.002 0.000 0.991 54 V HN 0.451 nan 8.190 nan 0.000 0.437 55 L N 3.799 125.016 121.223 -0.010 0.000 2.325 55 L HA 0.787 5.124 4.340 -0.004 0.000 0.278 55 L C 0.594 177.480 176.870 0.027 0.000 1.023 55 L CA -0.771 54.075 54.840 0.009 0.000 0.811 55 L CB 1.772 43.849 42.059 0.030 0.000 1.249 55 L HN 0.676 nan 8.230 nan 0.000 0.431 56 A N 4.318 127.162 122.820 0.039 0.000 2.404 56 A HA 0.610 4.927 4.320 -0.004 0.000 0.273 56 A C -0.344 177.313 177.584 0.123 0.000 1.144 56 A CA -0.119 51.963 52.037 0.074 0.000 0.806 56 A CB -0.248 18.782 19.000 0.051 0.000 1.080 56 A HN 0.681 nan 8.150 nan 0.000 0.509 57 I N -0.856 119.829 120.570 0.190 0.000 2.828 57 I HA 0.585 4.753 4.170 -0.004 0.000 0.302 57 I C -0.855 175.452 176.117 0.316 0.000 1.101 57 I CA -1.051 60.413 61.300 0.273 0.000 1.031 57 I CB 2.242 40.314 38.000 0.120 0.000 1.231 57 I HN 0.386 nan 8.210 nan 0.000 0.427 58 D N 2.344 122.946 120.400 0.336 0.000 2.339 58 D HA 0.215 4.853 4.640 -0.004 0.000 0.241 58 D C 0.684 177.128 176.300 0.241 0.000 1.183 58 D CA 0.170 54.338 54.000 0.281 0.000 0.859 58 D CB 0.628 41.597 40.800 0.282 0.000 1.067 58 D HN 0.611 nan 8.370 nan 0.000 0.484 59 H N 1.409 120.546 119.070 0.112 0.000 2.518 59 H HA -0.028 4.525 4.556 -0.004 0.000 0.289 59 H C 1.772 177.140 175.328 0.067 0.000 1.051 59 H CA 1.127 57.229 56.048 0.090 0.000 1.280 59 H CB 0.429 30.229 29.762 0.063 0.000 1.380 59 H HN 0.272 nan 8.280 nan 0.000 0.566 60 S N -0.655 115.152 115.700 0.179 0.000 2.414 60 S HA -0.009 4.459 4.470 -0.004 0.000 0.227 60 S C 2.297 176.965 174.600 0.113 0.000 1.022 60 S CA 0.674 58.946 58.200 0.120 0.000 0.958 60 S CB 0.062 63.331 63.200 0.114 0.000 0.797 60 S HN 0.574 nan 8.310 nan 0.000 0.493 61 A N -0.480 122.431 122.820 0.152 0.000 1.984 61 A HA 0.226 4.543 4.320 -0.004 0.000 0.214 61 A C 0.814 178.533 177.584 0.225 0.000 1.173 61 A CA 0.577 52.750 52.037 0.226 0.000 0.673 61 A CB -0.181 19.016 19.000 0.328 0.000 0.830 61 A HN 0.487 nan 8.150 nan 0.000 0.453 62 Y N 0.777 121.011 120.300 -0.110 0.000 2.562 62 Y HA 0.332 4.879 4.550 -0.004 0.000 0.363 62 Y C -2.543 173.296 175.900 -0.102 0.000 0.991 62 Y CA -2.635 55.391 58.100 -0.123 0.000 1.121 62 Y CB 1.431 39.641 38.460 -0.417 0.000 1.159 62 Y HN 0.129 nan 8.280 nan 0.000 0.651 63 P HA 0.042 nan 4.420 nan 0.000 0.230 63 P C -0.741 176.407 177.300 -0.253 0.000 1.791 63 P CA 0.104 63.090 63.100 -0.191 0.000 1.020 63 P CB -1.127 30.507 31.700 -0.110 0.000 1.977 64 Y N 0.433 120.563 120.300 -0.283 0.000 2.357 64 Y HA 0.456 5.003 4.550 -0.004 0.000 0.340 64 Y C -0.209 175.564 175.900 -0.213 0.000 1.260 64 Y CA -1.170 56.785 58.100 -0.240 0.000 1.425 64 Y CB 0.280 38.673 38.460 -0.112 0.000 1.326 64 Y HN -0.107 nan 8.280 nan 0.000 0.580 65 V N 4.592 124.498 119.914 -0.013 0.000 2.581 65 V HA 0.225 4.342 4.120 -0.004 0.000 0.303 65 V C -0.084 176.050 176.094 0.067 0.000 1.041 65 V CA -1.114 61.129 62.300 -0.095 0.000 0.907 65 V CB 1.541 33.301 31.823 -0.104 0.000 0.994 65 V HN 0.832 nan 8.190 nan 0.000 0.442 66 I N 3.750 124.316 120.570 -0.006 0.000 2.710 66 I HA 0.462 4.629 4.170 -0.004 0.000 0.286 66 I C 1.198 177.309 176.117 -0.010 0.000 1.181 66 I CA 2.068 63.367 61.300 -0.002 0.000 1.430 66 I CB 0.455 38.397 38.000 -0.096 0.000 1.367 66 I HN 0.975 nan 8.210 nan 0.000 0.577 67 G N 4.752 113.577 108.800 0.040 0.000 2.238 67 G HA2 -0.194 3.764 3.960 -0.004 0.000 0.217 67 G HA3 -0.194 3.764 3.960 -0.004 0.000 0.217 67 G C 0.374 175.376 174.900 0.170 0.000 0.996 67 G CA -0.026 45.202 45.100 0.213 0.000 0.632 67 G HN 0.646 nan 8.290 nan 0.000 0.503 68 Q N 0.544 120.397 119.800 0.088 0.000 2.256 68 Q HA 0.648 4.985 4.340 -0.004 0.000 0.232 68 Q C -0.239 175.783 176.000 0.037 0.000 0.965 68 Q CA -0.074 55.769 55.803 0.065 0.000 0.908 68 Q CB 1.280 30.059 28.738 0.068 0.000 1.209 68 Q HN 0.252 nan 8.270 nan 0.000 0.489 69 S N -0.276 115.445 115.700 0.034 0.000 2.565 69 S HA 0.556 5.023 4.470 -0.004 0.000 0.290 69 S C -0.308 174.377 174.600 0.142 0.000 1.150 69 S CA -0.775 57.453 58.200 0.046 0.000 1.058 69 S CB 1.459 64.633 63.200 -0.042 0.000 1.032 69 S HN 0.670 nan 8.310 nan 0.000 0.510 70 G N 0.755 109.713 108.800 0.263 0.000 2.348 70 G HA2 0.556 4.514 3.960 -0.004 0.000 0.312 70 G HA3 0.556 4.514 3.960 -0.004 0.000 0.312 70 G C -0.008 174.952 174.900 0.101 0.000 1.126 70 G CA -0.688 44.606 45.100 0.322 0.000 0.865 70 G HN 0.779 nan 8.290 nan 0.000 0.474 71 G N -0.375 108.496 108.800 0.119 0.000 2.348 71 G HA2 0.507 4.464 3.960 -0.004 0.000 0.312 71 G HA3 0.507 4.464 3.960 -0.004 0.000 0.312 71 G C -0.783 174.129 174.900 0.019 0.000 1.126 71 G CA -0.300 44.823 45.100 0.039 0.000 0.865 71 G HN 0.691 nan 8.290 nan 0.000 0.474 72 V N 3.046 122.967 119.914 0.012 0.000 2.540 72 V HA 0.385 4.503 4.120 -0.004 0.000 0.302 72 V C -0.137 175.969 176.094 0.020 0.000 1.035 72 V CA -0.614 61.694 62.300 0.014 0.000 0.873 72 V CB 1.742 33.567 31.823 0.005 0.000 0.992 72 V HN 0.641 nan 8.190 nan 0.000 0.428 73 I N 7.466 128.035 120.570 -0.001 0.000 2.307 73 I HA 0.341 4.508 4.170 -0.004 0.000 0.289 73 I C -2.119 173.916 176.117 -0.137 0.000 1.021 73 I CA -1.789 59.494 61.300 -0.028 0.000 1.224 73 I CB 1.775 39.770 38.000 -0.007 0.000 1.376 73 I HN 0.428 nan 8.210 nan 0.000 0.470 74 P HA 0.214 nan 4.420 nan 0.000 0.275 74 P C -2.535 174.515 177.300 -0.417 0.000 1.227 74 P CA -1.397 61.351 63.100 -0.586 0.000 0.781 74 P CB 0.006 31.381 31.700 -0.541 0.000 0.906 75 P HA 0.218 nan 4.420 nan 0.000 0.272 75 P C 0.498 177.790 177.300 -0.015 0.000 1.240 75 P CA 0.778 63.736 63.100 -0.237 0.000 0.791 75 P CB 0.124 31.667 31.700 -0.261 0.000 0.978 76 G N 0.618 109.445 108.800 0.044 0.000 2.685 76 G HA2 -0.115 3.843 3.960 -0.004 0.000 0.387 76 G HA3 -0.115 3.843 3.960 -0.004 0.000 0.387 76 G C -1.325 173.607 174.900 0.052 0.000 1.324 76 G CA -0.670 44.490 45.100 0.099 0.000 0.878 76 G HN 0.579 nan 8.290 nan 0.000 0.527 77 E N 0.627 120.792 120.200 -0.057 0.000 2.141 77 E HA 0.288 4.635 4.350 -0.004 0.000 0.259 77 E C -0.771 175.526 176.600 -0.505 0.000 0.883 77 E CA -0.823 55.426 56.400 -0.251 0.000 0.744 77 E CB 1.647 31.265 29.700 -0.137 0.000 1.150 77 E HN 0.503 nan 8.360 nan 0.000 0.420 78 D N 5.115 124.900 120.400 -1.025 0.000 2.570 78 D HA -0.066 4.571 4.640 -0.004 0.000 0.243 78 D C -1.207 174.857 176.300 -0.393 0.000 1.171 78 D CA -1.309 52.073 54.000 -1.030 0.000 0.879 78 D CB 0.938 41.244 40.800 -0.824 0.000 1.143 78 D HN 0.212 nan 8.370 nan 0.000 0.511 79 P HA -0.127 nan 4.420 nan 0.000 0.220 79 P C 0.756 178.005 177.300 -0.085 0.000 1.148 79 P CA 1.029 64.067 63.100 -0.103 0.000 0.803 79 P CB 0.380 32.061 31.700 -0.032 0.000 0.782 80 E N 0.332 120.478 120.200 -0.091 0.000 2.107 80 E HA -0.087 4.260 4.350 -0.004 0.000 0.191 80 E C 2.068 178.621 176.600 -0.077 0.000 0.982 80 E CA 0.891 57.250 56.400 -0.068 0.000 0.809 80 E CB -0.193 29.474 29.700 -0.055 0.000 0.756 80 E HN 0.329 nan 8.360 nan 0.000 0.459 81 K N 0.864 121.198 120.400 -0.110 0.000 2.116 81 K HA -0.056 4.262 4.320 -0.004 0.000 0.203 81 K C 2.090 178.637 176.600 -0.089 0.000 1.052 81 K CA 0.583 56.810 56.287 -0.100 0.000 0.952 81 K CB 0.026 32.451 32.500 -0.125 0.000 0.729 81 K HN -0.073 nan 8.250 nan 0.000 0.446 82 K N 1.177 121.516 120.400 -0.102 0.000 2.057 82 K HA -0.094 4.223 4.320 -0.004 0.000 0.207 82 K C 1.823 178.389 176.600 -0.055 0.000 1.049 82 K CA 1.244 57.484 56.287 -0.077 0.000 0.931 82 K CB -0.046 32.406 32.500 -0.081 0.000 0.714 82 K HN 0.089 nan 8.250 nan 0.000 0.440 83 A N 0.764 123.552 122.820 -0.053 0.000 2.239 83 A HA -0.004 4.313 4.320 -0.004 0.000 0.209 83 A C 0.165 177.728 177.584 -0.035 0.000 1.171 83 A CA 0.719 52.733 52.037 -0.038 0.000 0.768 83 A CB -0.037 18.942 19.000 -0.034 0.000 0.790 83 A HN 0.213 nan 8.150 nan 0.000 0.478 89 V N -0.258 119.608 119.914 -0.079 0.000 0.393 89 V HA -0.136 3.981 4.120 -0.004 0.000 0.085 89 V C 1.063 177.057 176.094 -0.167 0.000 2.840 89 V CA 1.238 63.467 62.300 -0.118 0.000 3.853 89 V CB -1.826 29.940 31.823 -0.095 0.000 1.124 89 V HN 0.521 nan 8.190 nan 0.000 1.172 90 G N -1.390 107.342 108.800 -0.113 0.000 2.483 90 G HA2 0.411 4.369 3.960 -0.004 0.000 0.248 90 G HA3 0.411 4.369 3.960 -0.004 0.000 0.248 90 G C -0.656 174.187 174.900 -0.096 0.000 1.248 90 G CA -0.062 44.979 45.100 -0.098 0.000 0.838 90 G HN 0.309 nan 8.290 nan 0.000 0.566 91 Y N 0.469 120.732 120.300 -0.061 0.000 2.717 91 Y HA 0.134 4.682 4.550 -0.004 0.000 0.330 91 Y C 1.764 177.632 175.900 -0.053 0.000 1.217 91 Y CA 0.591 58.655 58.100 -0.060 0.000 1.506 91 Y CB 0.574 38.987 38.460 -0.078 0.000 1.268 91 Y HN 0.556 nan 8.280 nan 0.000 0.561 92 T N 2.470 117.091 114.554 0.112 0.000 2.932 92 T HA 0.172 4.519 4.350 -0.004 0.000 0.312 92 T C 0.001 174.724 174.700 0.039 0.000 1.071 92 T CA -0.965 61.165 62.100 0.050 0.000 1.128 92 T CB 0.197 69.076 68.868 0.019 0.000 0.984 92 T HN 0.417 nan 8.240 nan 0.000 0.549 93 V N 5.204 125.126 119.914 0.014 0.000 2.681 93 V HA 0.083 4.200 4.120 -0.004 0.000 0.306 93 V C 0.859 176.923 176.094 -0.050 0.000 1.077 93 V CA 0.349 62.645 62.300 -0.007 0.000 1.224 93 V CB -0.318 31.502 31.823 -0.004 0.000 0.879 93 V HN 0.806 nan 8.190 nan 0.000 0.494 94 R N 4.361 124.819 120.500 -0.069 0.000 2.407 94 R HA 0.618 4.955 4.340 -0.004 0.000 0.303 94 R C -0.632 175.460 176.300 -0.347 0.000 0.981 94 R CA -0.446 55.525 56.100 -0.215 0.000 0.905 94 R CB 1.044 31.245 30.300 -0.166 0.000 1.099 94 R HN 0.630 nan 8.270 nan 0.000 0.459 95 L N 3.911 124.828 121.223 -0.511 0.000 2.312 95 L HA 0.440 4.777 4.340 -0.004 0.000 0.281 95 L C -0.742 175.598 176.870 -0.884 0.000 1.070 95 L CA -0.478 54.078 54.840 -0.473 0.000 0.805 95 L CB 0.580 42.451 42.059 -0.314 0.000 1.174 95 L HN 0.519 nan 8.230 nan 0.000 0.434 96 Y N 0.456 120.588 120.300 -0.280 0.000 2.406 96 Y HA 0.184 4.731 4.550 -0.005 0.000 0.340 96 Y C 1.208 177.084 175.900 -0.041 0.000 0.975 96 Y CA -0.591 57.349 58.100 -0.268 0.000 1.056 96 Y CB 2.148 40.336 38.460 -0.453 0.000 1.210 96 Y HN 0.571 nan 8.280 nan 0.000 0.448 97 S N 2.650 118.373 115.700 0.039 0.000 2.381 97 S HA -0.196 4.271 4.470 -0.004 0.000 0.230 97 S C 0.217 174.863 174.600 0.076 0.000 1.052 97 S CA 1.759 59.958 58.200 -0.003 0.000 1.068 97 S CB -0.435 62.704 63.200 -0.101 0.000 0.918 97 S HN 0.650 nan 8.310 nan 0.000 0.448 98 I N -0.980 119.678 120.570 0.146 0.000 7.187 98 I HA -0.173 3.994 4.170 -0.004 0.000 0.126 98 I C 0.373 176.363 176.117 -0.211 0.000 1.836 98 I CA 0.136 61.292 61.300 -0.239 0.000 2.037 98 I CB -1.012 36.824 38.000 -0.272 0.000 3.610 98 I HN 0.267 nan 8.210 nan 0.000 0.169 99 A N 3.933 126.597 122.820 -0.261 0.000 2.197 99 A HA 0.364 4.682 4.320 -0.004 0.000 0.210 99 A C 0.940 178.417 177.584 -0.178 0.000 1.180 99 A CA 0.947 52.886 52.037 -0.163 0.000 0.846 99 A CB 0.206 19.153 19.000 -0.089 0.000 0.884 99 A HN 0.846 nan 8.150 nan 0.000 0.487 100 S N 1.168 116.731 115.700 -0.228 0.000 2.585 100 S HA 0.567 5.035 4.470 -0.004 0.000 0.277 100 S C -2.839 171.650 174.600 -0.185 0.000 1.241 100 S CA -1.658 56.388 58.200 -0.257 0.000 1.041 100 S CB 1.083 64.203 63.200 -0.133 0.000 0.987 100 S HN 0.176 nan 8.310 nan 0.000 0.512 101 P HA 0.142 nan 4.420 nan 0.000 0.269 101 P C 0.565 177.823 177.300 -0.071 0.000 1.215 101 P CA -0.237 62.726 63.100 -0.228 0.000 0.780 101 P CB 0.419 31.904 31.700 -0.359 0.000 0.898 102 S N 1.058 116.632 115.700 -0.209 0.000 2.400 102 S HA -0.216 4.252 4.470 -0.004 0.000 0.234 102 S C 1.201 175.416 174.600 -0.641 0.000 1.049 102 S CA 1.804 59.633 58.200 -0.619 0.000 1.039 102 S CB -1.001 61.760 63.200 -0.732 0.000 0.856 102 S HN 0.548 nan 8.310 nan 0.000 0.465 103 Y N 1.650 121.919 120.300 -0.053 0.000 2.468 103 Y HA 0.384 4.932 4.550 -0.004 0.000 0.268 103 Y C 0.881 176.749 175.900 -0.054 0.000 1.177 103 Y CA -0.567 57.497 58.100 -0.060 0.000 1.265 103 Y CB -0.567 37.799 38.460 -0.156 0.000 1.103 103 Y HN 0.025 nan 8.280 nan 0.000 0.522 104 S N -0.924 114.880 115.700 0.174 0.000 3.493 104 S HA -0.203 4.264 4.470 -0.004 0.000 0.825 104 S C -0.498 174.168 174.600 0.111 0.000 1.181 104 S CA -1.088 57.183 58.200 0.119 0.000 1.045 104 S CB -1.054 62.209 63.200 0.105 0.000 0.630 104 S HN 0.249 nan 8.310 nan 0.000 0.345 105 F N 1.939 121.977 119.950 0.147 0.000 2.628 105 F HA 0.347 4.872 4.527 -0.004 0.000 0.362 105 F C 1.956 177.823 175.800 0.111 0.000 1.148 105 F CA 1.443 59.531 58.000 0.147 0.000 1.352 105 F CB -0.201 38.822 39.000 0.039 0.000 1.081 105 F HN 1.198 nan 8.300 nan 0.000 0.605 106 G N 3.120 112.120 108.800 0.335 0.000 2.186 106 G HA2 -0.385 3.572 3.960 -0.004 0.000 0.266 106 G HA3 -0.385 3.572 3.960 -0.004 0.000 0.266 106 G C 0.637 175.535 174.900 -0.003 0.000 0.982 106 G CA 0.292 45.478 45.100 0.144 0.000 0.670 106 G HN 0.767 nan 8.290 nan 0.000 0.533 107 M N -2.148 117.405 119.600 -0.078 0.000 2.393 107 M HA -0.247 4.231 4.480 -0.004 0.000 0.201 107 M C 1.477 177.695 176.300 -0.136 0.000 0.403 107 M CA 1.887 57.062 55.300 -0.208 0.000 0.471 107 M CB -1.422 30.927 32.600 -0.419 0.000 1.669 107 M HN 0.479 nan 8.290 nan 0.000 0.864 108 K N 0.824 121.182 120.400 -0.071 0.000 2.288 108 K HA 0.004 4.321 4.320 -0.004 0.000 0.201 108 K C 0.589 177.092 176.600 -0.162 0.000 1.048 108 K CA 0.812 57.050 56.287 -0.080 0.000 0.956 108 K CB 0.035 32.522 32.500 -0.022 0.000 0.746 108 K HN 0.480 nan 8.250 nan 0.000 0.461 109 E N 0.842 120.864 120.200 -0.296 0.000 2.360 109 E HA -0.198 4.149 4.350 -0.004 0.000 0.238 109 E C -0.314 175.937 176.600 -0.580 0.000 1.186 109 E CA 0.720 56.652 56.400 -0.781 0.000 0.719 109 E CB -0.832 28.595 29.700 -0.456 0.000 1.236 109 E HN 0.513 nan 8.360 nan 0.000 0.386 110 D N -0.502 119.749 120.400 -0.248 0.000 2.479 110 D HA 0.038 4.676 4.640 -0.004 0.000 0.216 110 D C 0.332 176.708 176.300 0.126 0.000 1.110 110 D CA 0.308 54.302 54.000 -0.009 0.000 0.841 110 D CB 0.194 40.993 40.800 -0.001 0.000 1.040 110 D HN 0.315 nan 8.370 nan 0.000 0.505 111 N N -0.203 118.640 118.700 0.237 0.000 3.020 111 N HA 0.395 5.132 4.740 -0.004 0.000 0.248 111 N C -1.866 173.815 175.510 0.285 0.000 1.480 111 N CA -0.918 52.267 53.050 0.226 0.000 0.874 111 N CB 1.344 39.898 38.487 0.113 0.000 1.433 111 N HN 0.019 nan 8.380 nan 0.000 0.530 112 I N -1.001 119.577 120.570 0.013 0.000 2.647 112 I HA 0.479 4.646 4.170 -0.004 0.000 0.295 112 I C -1.235 174.610 176.117 -0.453 0.000 1.078 112 I CA -0.495 60.619 61.300 -0.309 0.000 1.048 112 I CB 1.798 39.469 38.000 -0.548 0.000 1.239 112 I HN 0.573 nan 8.210 nan 0.000 0.421 113 E N 6.001 125.822 120.200 -0.632 0.000 2.238 113 E HA 0.533 4.880 4.350 -0.004 0.000 0.267 113 E C -1.802 174.299 176.600 -0.833 0.000 0.887 113 E CA -0.597 55.497 56.400 -0.510 0.000 0.769 113 E CB 2.571 32.172 29.700 -0.165 0.000 1.187 113 E HN 0.292 nan 8.360 nan 0.000 0.416 114 F N 1.312 121.209 119.950 -0.088 0.000 2.565 114 F HA 0.405 4.930 4.527 -0.003 0.000 0.313 114 F C -0.370 175.397 175.800 -0.057 0.000 1.091 114 F CA -1.049 56.897 58.000 -0.089 0.000 0.915 114 F CB 1.276 40.185 39.000 -0.151 0.000 1.208 114 F HN 0.244 nan 8.300 nan 0.000 0.453 115 I N 4.906 125.579 120.570 0.171 0.000 2.337 115 I HA 0.376 4.544 4.170 -0.004 0.000 0.285 115 I C -0.404 175.800 176.117 0.145 0.000 1.041 115 I CA -0.442 60.936 61.300 0.131 0.000 1.199 115 I CB 0.492 38.559 38.000 0.112 0.000 1.370 115 I HN 0.470 nan 8.210 nan 0.000 0.470 116 I N 5.655 126.283 120.570 0.096 0.000 2.436 116 I HA 0.338 4.506 4.170 -0.004 0.000 0.289 116 I C 0.192 176.379 176.117 0.115 0.000 1.010 116 I CA -0.813 60.517 61.300 0.050 0.000 1.098 116 I CB 2.248 40.109 38.000 -0.232 0.000 1.266 116 I HN 0.438 nan 8.210 nan 0.000 0.434 117 K N 6.309 126.807 120.400 0.163 0.000 2.172 117 K HA 0.404 4.721 4.320 -0.004 0.000 0.276 117 K C -0.204 176.483 176.600 0.145 0.000 1.013 117 K CA -0.659 55.733 56.287 0.175 0.000 0.913 117 K CB 0.920 33.539 32.500 0.198 0.000 1.055 117 K HN 0.503 nan 8.250 nan 0.000 0.461 118 R N 2.971 123.555 120.500 0.140 0.000 2.446 118 R HA -0.046 4.291 4.340 -0.004 0.000 0.325 118 R C -0.478 175.910 176.300 0.147 0.000 0.997 118 R CA 0.028 56.195 56.100 0.112 0.000 1.010 118 R CB 0.122 30.493 30.300 0.119 0.000 0.946 118 R HN 0.512 nan 8.270 nan 0.000 0.422 119 D N 3.551 124.019 120.400 0.113 0.000 2.479 119 D HA 0.116 4.753 4.640 -0.004 0.000 0.218 119 D C -0.685 175.647 176.300 0.054 0.000 1.131 119 D CA -0.246 53.822 54.000 0.114 0.000 0.916 119 D CB 0.188 41.054 40.800 0.111 0.000 1.022 119 D HN 0.372 nan 8.370 nan 0.000 0.515 120 N N 3.303 122.017 118.700 0.024 0.000 2.545 120 N HA 0.312 5.050 4.740 -0.004 0.000 0.289 120 N C 0.884 176.245 175.510 -0.248 0.000 1.279 120 N CA -0.668 52.251 53.050 -0.218 0.000 0.824 120 N CB 1.409 39.554 38.487 -0.569 0.000 1.395 120 N HN 0.155 nan 8.380 nan 0.000 0.526 121 I N -0.120 120.251 120.570 -0.332 0.000 2.729 121 I HA 0.147 4.314 4.170 -0.004 0.000 0.256 121 I C -0.283 175.838 176.117 0.007 0.000 1.115 121 I CA 0.488 61.754 61.300 -0.057 0.000 1.446 121 I CB -0.722 37.370 38.000 0.154 0.000 1.176 121 I HN 0.499 nan 8.210 nan 0.000 0.446 122 Y N 2.251 122.592 120.300 0.068 0.000 2.552 122 Y HA -0.225 4.323 4.550 -0.003 0.000 0.031 122 Y C 0.659 176.579 175.900 0.033 0.000 1.743 122 Y CA -0.381 57.740 58.100 0.034 0.000 1.386 122 Y CB -1.268 37.217 38.460 0.041 0.000 2.033 122 Y HN 0.392 nan 8.280 nan 0.000 0.261 123 D N 2.920 123.407 120.400 0.145 0.000 2.393 123 D HA 0.037 4.675 4.640 -0.004 0.000 0.246 123 D C 1.296 177.655 176.300 0.100 0.000 1.275 123 D CA 0.228 54.283 54.000 0.092 0.000 0.979 123 D CB 0.467 41.290 40.800 0.039 0.000 1.101 123 D HN 0.683 nan 8.370 nan 0.000 0.505 124 E N 0.844 121.086 120.200 0.070 0.000 2.200 124 E HA -0.347 4.001 4.350 -0.004 0.000 0.211 124 E C 0.736 177.365 176.600 0.048 0.000 1.048 124 E CA 1.632 58.066 56.400 0.057 0.000 0.851 124 E CB -0.735 28.991 29.700 0.042 0.000 0.747 124 E HN 0.547 nan 8.360 nan 0.000 0.462 125 N N 0.635 119.361 118.700 0.044 0.000 2.412 125 N HA 0.067 4.804 4.740 -0.004 0.000 0.184 125 N C 1.115 176.643 175.510 0.030 0.000 1.101 125 N CA 1.004 54.072 53.050 0.031 0.000 0.881 125 N CB 0.874 39.375 38.487 0.024 0.000 0.969 125 N HN 0.508 nan 8.380 nan 0.000 0.459 126 G N 1.032 109.867 108.800 0.059 0.000 2.132 126 G HA2 -0.226 3.732 3.960 -0.004 0.000 0.234 126 G HA3 -0.226 3.732 3.960 -0.004 0.000 0.234 126 G C -0.300 174.677 174.900 0.129 0.000 0.989 126 G CA -0.461 44.667 45.100 0.048 0.000 0.676 126 G HN 0.235 nan 8.290 nan 0.000 0.522 127 N N 0.539 119.324 118.700 0.141 0.000 2.472 127 N HA 0.365 5.102 4.740 -0.004 0.000 0.277 127 N C 1.087 176.695 175.510 0.164 0.000 1.081 127 N CA -0.380 52.752 53.050 0.136 0.000 0.973 127 N CB 0.822 39.340 38.487 0.052 0.000 1.105 127 N HN 0.314 nan 8.380 nan 0.000 0.470 128 I N 2.319 122.985 120.570 0.160 0.000 2.845 128 I HA -0.181 3.987 4.170 -0.004 0.000 0.290 128 I C 1.571 177.584 176.117 -0.173 0.000 1.202 128 I CA 0.415 61.683 61.300 -0.053 0.000 1.406 128 I CB 0.484 38.446 38.000 -0.063 0.000 1.383 128 I HN 0.469 nan 8.210 nan 0.000 0.549 129 Q N 5.870 125.504 119.800 -0.276 0.000 2.178 129 Q HA 0.227 4.565 4.340 -0.004 0.000 0.195 129 Q C -0.654 174.854 176.000 -0.819 0.000 0.960 129 Q CA 1.404 56.910 55.803 -0.495 0.000 0.843 129 Q CB 0.393 28.907 28.738 -0.373 0.000 0.927 129 Q HN 0.560 nan 8.270 nan 0.000 0.487 130 F N -0.074 119.797 119.950 -0.132 0.000 2.588 130 F HA 0.501 5.024 4.527 -0.006 0.000 0.310 130 F C -0.551 175.156 175.800 -0.154 0.000 1.082 130 F CA -1.050 56.886 58.000 -0.106 0.000 0.929 130 F CB 1.811 40.770 39.000 -0.069 0.000 1.254 130 F HN -0.385 nan 8.300 nan 0.000 0.455 131 K N 1.094 121.545 120.400 0.084 0.000 2.235 131 K HA 0.533 4.850 4.320 -0.004 0.000 0.266 131 K C 0.110 176.726 176.600 0.026 0.000 0.980 131 K CA -0.706 55.585 56.287 0.007 0.000 0.849 131 K CB 1.743 34.242 32.500 -0.001 0.000 1.098 131 K HN 0.869 nan 8.250 nan 0.000 0.445 132 G N 1.540 110.343 108.800 0.006 0.000 2.398 132 G HA2 0.091 4.048 3.960 -0.004 0.000 0.246 132 G HA3 0.091 4.048 3.960 -0.004 0.000 0.246 132 G C 1.058 175.942 174.900 -0.027 0.000 1.289 132 G CA -0.568 44.533 45.100 0.002 0.000 0.869 132 G HN 0.390 nan 8.290 nan 0.000 0.543 133 V N 2.109 121.976 119.914 -0.078 0.000 2.229 133 V HA -0.196 3.921 4.120 -0.004 0.000 0.243 133 V C 2.847 178.856 176.094 -0.142 0.000 1.042 133 V CA 2.116 64.297 62.300 -0.198 0.000 1.000 133 V CB -0.686 30.840 31.823 -0.495 0.000 0.637 133 V HN 0.879 nan 8.190 nan 0.000 0.446 134 C N 0.591 119.837 119.300 -0.090 0.000 2.475 134 C HA -0.067 4.391 4.460 -0.004 0.000 0.279 134 C C 3.369 178.397 174.990 0.063 0.000 1.322 134 C CA 1.006 60.041 59.018 0.029 0.000 1.734 134 C CB -1.000 26.790 27.740 0.082 0.000 2.005 134 C HN 0.783 nan 8.230 nan 0.000 0.495 135 S N 1.351 117.095 115.700 0.074 0.000 2.359 135 S HA -0.211 4.256 4.470 -0.004 0.000 0.224 135 S C 1.688 176.235 174.600 -0.087 0.000 1.035 135 S CA 1.941 60.141 58.200 0.000 0.000 1.018 135 S CB -0.806 62.450 63.200 0.094 0.000 0.876 135 S HN 0.743 nan 8.310 nan 0.000 0.448 136 N N 0.679 119.352 118.700 -0.046 0.000 2.142 136 N HA -0.089 4.649 4.740 -0.004 0.000 0.186 136 N C 1.634 177.086 175.510 -0.096 0.000 1.023 136 N CA 1.532 54.538 53.050 -0.073 0.000 0.852 136 N CB -0.545 37.924 38.487 -0.031 0.000 0.998 136 N HN 0.628 nan 8.380 nan 0.000 0.424 137 Y N 1.906 122.111 120.300 -0.158 0.000 2.114 137 Y HA -0.202 4.347 4.550 -0.003 0.000 0.282 137 Y C 2.352 178.139 175.900 -0.188 0.000 1.165 137 Y CA 1.647 59.650 58.100 -0.163 0.000 1.148 137 Y CB -0.337 38.020 38.460 -0.173 0.000 0.972 137 Y HN -0.063 nan 8.280 nan 0.000 0.504 138 M N -0.708 118.601 119.600 -0.485 0.000 2.117 138 M HA -0.222 4.256 4.480 -0.004 0.000 0.262 138 M C 2.263 178.259 176.300 -0.507 0.000 1.065 138 M CA 1.405 56.344 55.300 -0.601 0.000 1.114 138 M CB -1.746 30.541 32.600 -0.522 0.000 1.361 138 M HN 0.451 nan 8.290 nan 0.000 0.408 139 C N 0.541 119.558 119.300 -0.471 0.000 2.500 139 C HA -0.065 4.392 4.460 -0.004 0.000 0.273 139 C C 1.727 176.365 174.990 -0.588 0.000 1.428 139 C CA 0.383 58.968 59.018 -0.721 0.000 1.766 139 C CB -1.002 26.275 27.740 -0.773 0.000 1.817 139 C HN 0.470 nan 8.230 nan 0.000 0.543 140 D N 0.487 120.658 120.400 -0.381 0.000 2.339 140 D HA 0.163 4.801 4.640 -0.004 0.000 0.217 140 D C 0.566 176.722 176.300 -0.239 0.000 1.050 140 D CA 0.185 54.037 54.000 -0.246 0.000 0.856 140 D CB -0.056 40.650 40.800 -0.157 0.000 0.922 140 D HN 0.435 nan 8.370 nan 0.000 0.518 141 L N 1.152 122.175 121.223 -0.333 0.000 2.490 141 L HA 0.063 4.400 4.340 -0.004 0.000 0.274 141 L C 0.737 177.515 176.870 -0.154 0.000 1.201 141 L CA 0.485 55.153 54.840 -0.288 0.000 0.869 141 L CB 0.508 42.359 42.059 -0.345 0.000 1.123 141 L HN -0.333 nan 8.230 nan 0.000 0.484 142 K N 3.967 124.302 120.400 -0.110 0.000 2.156 142 K HA 0.433 4.751 4.320 -0.004 0.000 0.254 142 K C -2.416 174.152 176.600 -0.053 0.000 0.950 142 K CA -1.950 54.300 56.287 -0.062 0.000 0.849 142 K CB 1.071 33.545 32.500 -0.044 0.000 1.100 142 K HN 0.223 nan 8.250 nan 0.000 0.434 143 P HA -0.115 nan 4.420 nan 0.000 0.261 143 P C 0.561 177.845 177.300 -0.027 0.000 1.173 143 P CA 1.237 64.320 63.100 -0.028 0.000 0.760 143 P CB 0.358 32.047 31.700 -0.019 0.000 0.783 144 G N 1.865 110.649 108.800 -0.027 0.000 2.199 144 G HA2 -0.203 3.755 3.960 -0.004 0.000 0.254 144 G HA3 -0.203 3.755 3.960 -0.004 0.000 0.254 144 G C 0.067 174.950 174.900 -0.028 0.000 0.982 144 G CA -0.237 44.849 45.100 -0.024 0.000 0.632 144 G HN 0.487 nan 8.290 nan 0.000 0.529 145 D N 0.714 121.092 120.400 -0.036 0.000 2.382 145 D HA 0.447 5.085 4.640 -0.004 0.000 0.240 145 D C 0.497 176.778 176.300 -0.031 0.000 1.146 145 D CA 0.235 54.216 54.000 -0.032 0.000 0.897 145 D CB 0.857 41.624 40.800 -0.055 0.000 1.197 145 D HN 0.480 nan 8.370 nan 0.000 0.432 146 E N 0.508 120.701 120.200 -0.011 0.000 2.151 146 E HA 0.393 4.740 4.350 -0.004 0.000 0.275 146 E C -1.327 175.285 176.600 0.020 0.000 0.936 146 E CA -0.726 55.660 56.400 -0.023 0.000 0.777 146 E CB 1.069 30.746 29.700 -0.038 0.000 1.108 146 E HN 0.048 nan 8.360 nan 0.000 0.401 147 V N 4.067 123.977 119.914 -0.007 0.000 2.398 147 V HA 0.202 4.320 4.120 -0.004 0.000 0.286 147 V C 0.046 176.127 176.094 -0.022 0.000 1.026 147 V CA -0.707 61.616 62.300 0.039 0.000 0.868 147 V CB 1.672 33.501 31.823 0.011 0.000 0.982 147 V HN 0.744 nan 8.190 nan 0.000 0.443 148 T N 7.582 122.134 114.554 -0.003 0.000 2.738 148 T HA 0.437 4.784 4.350 -0.004 0.000 0.293 148 T C -0.040 174.655 174.700 -0.008 0.000 0.913 148 T CA 0.236 62.318 62.100 -0.031 0.000 1.103 148 T CB -0.098 68.751 68.868 -0.031 0.000 0.880 148 T HN 0.462 nan 8.240 nan 0.000 0.526 149 M N 2.194 121.788 119.600 -0.009 0.000 2.578 149 M HA 0.489 4.967 4.480 -0.004 0.000 0.321 149 M C 0.243 176.629 176.300 0.143 0.000 1.182 149 M CA -0.691 54.628 55.300 0.031 0.000 0.965 149 M CB 2.393 34.970 32.600 -0.039 0.000 1.694 149 M HN 0.430 nan 8.290 nan 0.000 0.461 150 T N 0.312 114.994 114.554 0.214 0.000 2.901 150 T HA 0.834 5.182 4.350 -0.004 0.000 0.293 150 T C -0.204 174.732 174.700 0.393 0.000 1.084 150 T CA 0.442 62.715 62.100 0.289 0.000 1.008 150 T CB 1.997 70.960 68.868 0.158 0.000 1.170 150 T HN 1.037 nan 8.240 nan 0.000 0.509 151 G N 2.355 111.348 108.800 0.322 0.000 2.451 151 G HA2 -0.063 3.894 3.960 -0.004 0.000 0.208 151 G HA3 -0.063 3.894 3.960 -0.004 0.000 0.208 151 G C -3.035 171.882 174.900 0.028 0.000 1.248 151 G CA -0.999 44.215 45.100 0.190 0.000 0.989 151 G HN 0.720 nan 8.290 nan 0.000 0.559 152 P HA 0.444 nan 4.420 nan 0.000 0.271 152 P C -0.366 176.923 177.300 -0.019 0.000 1.233 152 P CA 0.344 63.368 63.100 -0.128 0.000 0.789 152 P CB 1.125 32.684 31.700 -0.235 0.000 0.951 153 S N 0.117 115.830 115.700 0.022 0.000 2.557 153 S HA 0.690 5.158 4.470 -0.004 0.000 0.291 153 S C -0.706 173.905 174.600 0.018 0.000 1.116 153 S CA 0.193 58.402 58.200 0.016 0.000 0.992 153 S CB 0.195 63.406 63.200 0.018 0.000 1.028 153 S HN 0.894 nan 8.310 nan 0.000 0.484 154 G N 3.346 112.158 108.800 0.020 0.000 2.895 154 G HA2 -0.059 3.898 3.960 -0.004 0.000 0.686 154 G HA3 -0.059 3.898 3.960 -0.004 0.000 0.686 154 G C -0.488 174.445 174.900 0.056 0.000 1.108 154 G CA -0.069 45.058 45.100 0.045 0.000 0.761 154 G HN 0.948 nan 8.290 nan 0.000 0.611 155 K N 0.467 120.910 120.400 0.070 0.000 2.644 155 K HA 0.397 4.715 4.320 -0.004 0.000 0.198 155 K C 0.963 177.621 176.600 0.098 0.000 1.113 155 K CA -0.627 55.697 56.287 0.062 0.000 1.073 155 K CB 0.955 33.471 32.500 0.027 0.000 0.811 155 K HN 0.232 nan 8.250 nan 0.000 0.508 156 K N 0.628 121.128 120.400 0.168 0.000 2.267 156 K HA 0.182 4.499 4.320 -0.004 0.000 0.213 156 K C 0.131 176.957 176.600 0.377 0.000 1.060 156 K CA 0.137 56.573 56.287 0.248 0.000 0.935 156 K CB -0.175 32.469 32.500 0.240 0.000 1.096 156 K HN 0.137 nan 8.250 nan 0.000 0.468 157 F N 3.250 123.344 119.950 0.240 0.000 2.626 157 F HA 0.084 4.609 4.527 -0.003 0.000 0.368 157 F C -0.218 175.648 175.800 0.110 0.000 1.227 157 F CA 0.260 58.416 58.000 0.260 0.000 1.302 157 F CB -0.553 38.577 39.000 0.217 0.000 1.733 157 F HN -0.088 nan 8.300 nan 0.000 0.672 158 L N 2.749 123.911 121.223 -0.101 0.000 2.354 158 L HA 0.431 4.769 4.340 -0.004 0.000 0.264 158 L C -0.206 176.488 176.870 -0.293 0.000 1.008 158 L CA -1.237 53.515 54.840 -0.146 0.000 0.819 158 L CB 2.004 44.009 42.059 -0.090 0.000 1.339 158 L HN 0.040 nan 8.230 nan 0.000 0.420 159 L N 1.698 122.756 121.223 -0.276 0.000 2.473 159 L HA 0.227 4.565 4.340 -0.004 0.000 0.268 159 L C -1.972 174.733 176.870 -0.275 0.000 1.215 159 L CA -1.519 53.134 54.840 -0.311 0.000 0.823 159 L CB 0.230 42.122 42.059 -0.278 0.000 1.099 159 L HN 0.299 nan 8.230 nan 0.000 0.483 160 P HA 0.016 nan 4.420 nan 0.000 0.267 160 P C -0.542 176.699 177.300 -0.100 0.000 1.200 160 P CA -0.089 62.868 63.100 -0.239 0.000 0.772 160 P CB 0.350 31.839 31.700 -0.352 0.000 0.855 161 N N -0.539 118.138 118.700 -0.039 0.000 2.236 161 N HA 0.016 4.753 4.740 -0.004 0.000 0.196 161 N C -0.078 175.456 175.510 0.040 0.000 1.114 161 N CA 0.044 53.090 53.050 -0.007 0.000 0.859 161 N CB -0.331 38.146 38.487 -0.016 0.000 0.982 161 N HN 0.409 nan 8.380 nan 0.000 0.493 162 T N -3.195 111.405 114.554 0.076 0.000 2.926 162 T HA 0.375 4.723 4.350 -0.004 0.000 0.289 162 T C -0.768 174.033 174.700 0.168 0.000 1.054 162 T CA -0.881 61.284 62.100 0.108 0.000 1.015 162 T CB 1.336 70.267 68.868 0.105 0.000 1.167 162 T HN -0.162 nan 8.240 nan 0.000 0.526 163 D N 0.605 121.099 120.400 0.157 0.000 2.571 163 D HA 0.203 4.840 4.640 -0.004 0.000 0.231 163 D C -1.052 175.415 176.300 0.279 0.000 1.133 163 D CA 0.799 54.912 54.000 0.188 0.000 0.862 163 D CB -0.045 40.824 40.800 0.115 0.000 1.179 163 D HN 0.472 nan 8.370 nan 0.000 0.474 164 F N 0.879 120.909 119.950 0.132 0.000 2.562 164 F HA 0.193 4.718 4.527 -0.004 0.000 0.319 164 F C 0.843 176.687 175.800 0.072 0.000 1.154 164 F CA -0.603 57.488 58.000 0.151 0.000 0.931 164 F CB 1.493 40.644 39.000 0.252 0.000 1.198 164 F HN 0.219 nan 8.300 nan 0.000 0.444 165 S N 2.292 117.764 115.700 -0.380 0.000 2.540 165 S HA 0.334 4.802 4.470 -0.004 0.000 0.218 165 S C 0.819 175.154 174.600 -0.441 0.000 0.977 165 S CA 0.067 58.055 58.200 -0.354 0.000 0.918 165 S CB -0.050 62.995 63.200 -0.258 0.000 0.806 165 S HN 0.739 nan 8.310 nan 0.000 0.496 166 G N 0.945 109.278 108.800 -0.779 0.000 2.503 166 G HA2 0.443 4.400 3.960 -0.004 0.000 0.257 166 G HA3 0.443 4.400 3.960 -0.004 0.000 0.257 166 G C -0.963 173.970 174.900 0.054 0.000 1.214 166 G CA -0.445 44.371 45.100 -0.473 0.000 0.839 166 G HN 0.185 nan 8.290 nan 0.000 0.559 167 D N -0.360 120.060 120.400 0.034 0.000 2.341 167 D HA 0.357 4.995 4.640 -0.004 0.000 0.245 167 D C 0.207 176.580 176.300 0.122 0.000 1.106 167 D CA 0.428 54.470 54.000 0.070 0.000 0.905 167 D CB 1.531 42.305 40.800 -0.043 0.000 1.202 167 D HN 0.116 nan 8.370 nan 0.000 0.426 168 I N 1.775 122.381 120.570 0.061 0.000 2.466 168 I HA 0.278 4.446 4.170 -0.004 0.000 0.289 168 I C -0.422 175.470 176.117 -0.375 0.000 1.026 168 I CA -0.641 60.571 61.300 -0.148 0.000 1.078 168 I CB 1.777 39.605 38.000 -0.287 0.000 1.249 168 I HN 0.094 nan 8.210 nan 0.000 0.429 169 M N 6.551 125.969 119.600 -0.304 0.000 2.167 169 M HA 0.505 4.983 4.480 -0.004 0.000 0.333 169 M C -1.646 174.589 176.300 -0.109 0.000 1.030 169 M CA -0.426 54.752 55.300 -0.203 0.000 0.963 169 M CB 0.915 33.541 32.600 0.044 0.000 1.589 169 M HN 0.272 nan 8.290 nan 0.000 0.431 170 F N 6.059 125.855 119.950 -0.256 0.000 2.405 170 F HA 0.462 4.987 4.527 -0.004 0.000 0.355 170 F C -0.718 174.805 175.800 -0.461 0.000 1.121 170 F CA -0.816 56.736 58.000 -0.747 0.000 1.112 170 F CB 0.767 39.050 39.000 -1.195 0.000 1.126 170 F HN 0.422 nan 8.300 nan 0.000 0.481 171 L N 4.159 125.362 121.223 -0.034 0.000 2.318 171 L HA 0.730 5.068 4.340 -0.004 0.000 0.277 171 L C -0.193 176.930 176.870 0.421 0.000 1.008 171 L CA -0.520 54.450 54.840 0.216 0.000 0.846 171 L CB 1.234 43.449 42.059 0.261 0.000 1.220 171 L HN 0.697 nan 8.230 nan 0.000 0.423 172 A N 1.800 124.875 122.820 0.426 0.000 2.355 172 A HA 0.864 5.182 4.320 -0.004 0.000 0.317 172 A C -0.169 177.678 177.584 0.437 0.000 1.094 172 A CA -0.514 51.835 52.037 0.521 0.000 0.764 172 A CB 1.374 20.678 19.000 0.507 0.000 1.230 172 A HN 0.566 nan 8.150 nan 0.000 0.448 173 T N 0.031 114.780 114.554 0.325 0.000 2.812 173 T HA 0.659 5.007 4.350 -0.004 0.000 0.282 173 T C 0.834 175.707 174.700 0.288 0.000 0.990 173 T CA 0.306 62.576 62.100 0.284 0.000 0.960 173 T CB 1.028 69.986 68.868 0.150 0.000 0.948 173 T HN 2.530 nan 8.240 nan 0.000 0.438 174 G N 3.649 112.682 108.800 0.389 0.000 2.622 174 G HA2 -0.413 3.544 3.960 -0.004 0.000 0.307 174 G HA3 -0.413 3.544 3.960 -0.004 0.000 0.307 174 G C 1.235 176.362 174.900 0.379 0.000 1.226 174 G CA 1.502 46.822 45.100 0.365 0.000 0.997 174 G HN 1.883 nan 8.290 nan 0.000 0.551 175 T N -0.555 114.168 114.554 0.282 0.000 3.051 175 T HA 0.223 4.571 4.350 -0.004 0.000 0.269 175 T C 2.423 177.249 174.700 0.209 0.000 1.127 175 T CA 1.562 63.813 62.100 0.252 0.000 1.107 175 T CB -0.536 68.508 68.868 0.293 0.000 0.898 175 T HN 1.771 nan 8.240 nan 0.000 0.517 176 G N 1.317 110.239 108.800 0.202 0.000 2.501 176 G HA2 -0.120 3.837 3.960 -0.004 0.000 0.220 176 G HA3 -0.120 3.837 3.960 -0.004 0.000 0.220 176 G C 1.274 176.166 174.900 -0.013 0.000 1.114 176 G CA 0.594 45.757 45.100 0.105 0.000 0.757 176 G HN 0.538 nan 8.290 nan 0.000 0.559 177 I N 1.518 122.078 120.570 -0.017 0.000 2.361 177 I HA -0.047 4.120 4.170 -0.004 0.000 0.251 177 I C 2.890 178.903 176.117 -0.174 0.000 1.133 177 I CA 0.856 62.053 61.300 -0.172 0.000 1.413 177 I CB -0.412 37.202 38.000 -0.644 0.000 1.073 177 I HN 0.209 nan 8.210 nan 0.000 0.424 178 A N 2.056 124.795 122.820 -0.135 0.000 1.882 178 A HA -0.244 4.073 4.320 -0.004 0.000 0.220 178 A C 0.182 177.622 177.584 -0.240 0.000 1.253 178 A CA 2.790 54.754 52.037 -0.123 0.000 0.664 178 A CB -2.579 16.398 19.000 -0.038 0.000 0.838 178 A HN 0.458 nan 8.150 nan 0.000 0.460 179 P HA -0.115 nan 4.420 nan 0.000 0.220 179 P C 0.895 177.926 177.300 -0.449 0.000 1.148 179 P CA 1.052 63.892 63.100 -0.433 0.000 0.803 179 P CB -0.274 31.142 31.700 -0.473 0.000 0.782 180 F N -0.793 118.971 119.950 -0.309 0.000 2.661 180 F HA 0.079 4.604 4.527 -0.003 0.000 0.298 180 F C 2.382 178.048 175.800 -0.223 0.000 1.137 180 F CA -0.130 57.534 58.000 -0.560 0.000 1.454 180 F CB -1.455 37.221 39.000 -0.540 0.000 1.103 180 F HN -0.181 nan 8.300 nan 0.000 0.577 181 I N 0.125 120.715 120.570 0.034 0.000 2.110 181 I HA -0.179 3.989 4.170 -0.004 0.000 0.236 181 I C 2.834 178.979 176.117 0.047 0.000 1.068 181 I CA 1.729 63.118 61.300 0.149 0.000 1.333 181 I CB -1.182 36.880 38.000 0.103 0.000 1.054 181 I HN 0.165 nan 8.210 nan 0.000 0.402 182 G N 0.348 109.072 108.800 -0.127 0.000 2.440 182 G HA2 -0.236 3.722 3.960 -0.004 0.000 0.218 182 G HA3 -0.236 3.722 3.960 -0.004 0.000 0.218 182 G C 1.751 176.514 174.900 -0.228 0.000 1.154 182 G CA 0.640 45.588 45.100 -0.255 0.000 0.767 182 G HN 0.219 nan 8.290 nan 0.000 0.552 183 M N 0.790 120.263 119.600 -0.212 0.000 2.159 183 M HA -0.058 4.419 4.480 -0.004 0.000 0.263 183 M C 2.874 179.122 176.300 -0.087 0.000 1.063 183 M CA 1.342 56.509 55.300 -0.221 0.000 1.110 183 M CB -0.161 32.184 32.600 -0.425 0.000 1.374 183 M HN 0.202 nan 8.290 nan 0.000 0.411 184 S N -0.037 115.677 115.700 0.022 0.000 2.357 184 S HA -0.142 4.326 4.470 -0.004 0.000 0.221 184 S C 1.710 176.275 174.600 -0.059 0.000 1.031 184 S CA 1.311 59.580 58.200 0.116 0.000 0.982 184 S CB -0.248 63.088 63.200 0.227 0.000 0.853 184 S HN 0.393 nan 8.310 nan 0.000 0.458 185 E N 1.710 121.893 120.200 -0.027 0.000 2.085 185 E HA -0.200 4.147 4.350 -0.004 0.000 0.194 185 E C 1.951 178.338 176.600 -0.355 0.000 0.994 185 E CA 1.609 57.952 56.400 -0.096 0.000 0.801 185 E CB -0.210 29.426 29.700 -0.107 0.000 0.743 185 E HN 0.594 nan 8.360 nan 0.000 0.453 186 E N -0.460 119.499 120.200 -0.401 0.000 2.047 186 E HA -0.138 4.209 4.350 -0.004 0.000 0.191 186 E C 2.140 178.656 176.600 -0.139 0.000 0.987 186 E CA 1.113 57.295 56.400 -0.364 0.000 0.799 186 E CB -0.106 29.453 29.700 -0.234 0.000 0.752 186 E HN 0.319 nan 8.360 nan 0.000 0.449 187 L N 0.433 121.568 121.223 -0.145 0.000 2.093 187 L HA -0.163 4.174 4.340 -0.004 0.000 0.208 187 L C 2.358 179.226 176.870 -0.004 0.000 1.085 187 L CA 0.763 55.526 54.840 -0.129 0.000 0.755 187 L CB -0.199 41.632 42.059 -0.379 0.000 0.904 187 L HN 0.242 nan 8.230 nan 0.000 0.435 188 L N -1.449 119.730 121.223 -0.073 0.000 2.249 188 L HA -0.007 4.331 4.340 -0.004 0.000 0.207 188 L C 2.331 179.227 176.870 0.042 0.000 1.090 188 L CA 0.512 55.287 54.840 -0.108 0.000 0.802 188 L CB -0.095 41.634 42.059 -0.550 0.000 0.947 188 L HN 0.210 nan 8.230 nan 0.000 0.453 189 E N -1.296 118.935 120.200 0.053 0.000 2.279 189 E HA 0.031 4.379 4.350 -0.004 0.000 0.199 189 E C 1.923 178.681 176.600 0.263 0.000 0.893 189 E CA 0.555 57.058 56.400 0.172 0.000 0.978 189 E CB -0.043 29.774 29.700 0.194 0.000 0.964 189 E HN 0.542 nan 8.360 nan 0.000 0.486 190 H N 1.462 120.573 119.070 0.069 0.000 2.436 190 H HA 0.128 4.682 4.556 -0.004 0.000 0.294 190 H C 0.041 175.408 175.328 0.064 0.000 1.048 190 H CA 0.338 56.426 56.048 0.066 0.000 1.353 190 H CB 0.246 30.057 29.762 0.081 0.000 1.414 190 H HN -0.051 nan 8.280 nan 0.000 0.536 191 K N 0.746 121.264 120.400 0.197 0.000 3.278 191 K HA -0.196 4.121 4.320 -0.004 0.000 0.270 191 K C 0.592 177.269 176.600 0.129 0.000 0.955 191 K CA -0.145 56.230 56.287 0.146 0.000 0.723 191 K CB -1.264 31.312 32.500 0.128 0.000 1.382 191 K HN 0.364 nan 8.250 nan 0.000 0.461 192 L N -0.179 121.129 121.223 0.142 0.000 2.217 192 L HA 0.016 4.354 4.340 -0.004 0.000 0.211 192 L C 1.412 178.342 176.870 0.101 0.000 1.107 192 L CA 0.969 55.887 54.840 0.129 0.000 0.783 192 L CB -0.441 41.709 42.059 0.153 0.000 0.919 192 L HN 0.467 nan 8.230 nan 0.000 0.442 193 I N -4.153 116.482 120.570 0.108 0.000 2.934 193 I HA 0.374 4.542 4.170 -0.004 0.000 0.306 193 I C -0.574 175.637 176.117 0.156 0.000 1.110 193 I CA -1.068 60.306 61.300 0.123 0.000 1.019 193 I CB 1.930 40.008 38.000 0.129 0.000 1.227 193 I HN -0.222 nan 8.210 nan 0.000 0.434 194 K N 3.255 123.747 120.400 0.153 0.000 2.292 194 K HA 0.284 4.601 4.320 -0.004 0.000 0.290 194 K C -1.356 175.381 176.600 0.228 0.000 1.083 194 K CA -0.203 56.177 56.287 0.154 0.000 0.918 194 K CB 0.583 33.140 32.500 0.095 0.000 1.089 194 K HN 0.466 nan 8.250 nan 0.000 0.473 195 F N 3.252 123.253 119.950 0.085 0.000 2.361 195 F HA 0.134 4.659 4.527 -0.004 0.000 0.364 195 F C 0.686 176.529 175.800 0.071 0.000 1.120 195 F CA -0.531 57.531 58.000 0.102 0.000 1.102 195 F CB 0.935 39.993 39.000 0.095 0.000 1.183 195 F HN 0.466 nan 8.300 nan 0.000 0.476 196 T N 1.639 115.878 114.554 -0.524 0.000 3.182 196 T HA 0.439 4.787 4.350 -0.004 0.000 0.277 196 T C 0.678 175.001 174.700 -0.628 0.000 1.013 196 T CA -0.054 61.777 62.100 -0.448 0.000 0.900 196 T CB -0.258 68.483 68.868 -0.211 0.000 1.098 196 T HN 0.630 nan 8.240 nan 0.000 0.543 197 G N 1.132 109.181 108.800 -1.251 0.000 2.537 197 G HA2 0.560 4.518 3.960 -0.004 0.000 0.297 197 G HA3 0.560 4.518 3.960 -0.004 0.000 0.297 197 G C -0.692 173.868 174.900 -0.565 0.000 1.310 197 G CA -0.817 43.801 45.100 -0.803 0.000 1.027 197 G HN 0.295 nan 8.290 nan 0.000 0.505 198 N N -0.601 118.023 118.700 -0.128 0.000 2.399 198 N HA 0.392 5.129 4.740 -0.004 0.000 0.295 198 N C -0.713 174.868 175.510 0.120 0.000 1.048 198 N CA -0.321 52.745 53.050 0.026 0.000 0.886 198 N CB 2.268 40.742 38.487 -0.022 0.000 1.185 198 N HN 0.263 nan 8.380 nan 0.000 0.487 199 I N 1.159 121.792 120.570 0.106 0.000 2.331 199 I HA 0.202 4.369 4.170 -0.004 0.000 0.292 199 I C 0.126 176.062 176.117 -0.300 0.000 0.998 199 I CA -0.231 60.978 61.300 -0.152 0.000 1.267 199 I CB 1.130 39.071 38.000 -0.098 0.000 1.386 199 I HN 0.212 nan 8.210 nan 0.000 0.476 200 T N 7.296 121.643 114.554 -0.345 0.000 2.788 200 T HA 0.381 4.729 4.350 -0.004 0.000 0.296 200 T C -0.505 174.002 174.700 -0.321 0.000 1.009 200 T CA -0.386 61.530 62.100 -0.307 0.000 0.949 200 T CB 1.039 69.820 68.868 -0.145 0.000 0.946 200 T HN 0.207 nan 8.240 nan 0.000 0.453 201 L N 5.760 126.761 121.223 -0.370 0.000 2.257 201 L HA 0.618 4.956 4.340 -0.004 0.000 0.290 201 L C -0.867 176.005 176.870 0.003 0.000 1.044 201 L CA -0.439 54.328 54.840 -0.121 0.000 0.810 201 L CB 0.734 42.780 42.059 -0.022 0.000 1.193 201 L HN 0.410 nan 8.230 nan 0.000 0.425 202 V N 6.568 126.532 119.914 0.084 0.000 2.357 202 V HA 0.349 4.467 4.120 -0.004 0.000 0.284 202 V C -1.077 175.188 176.094 0.285 0.000 1.018 202 V CA -0.619 61.776 62.300 0.159 0.000 0.841 202 V CB 0.964 32.868 31.823 0.135 0.000 0.991 202 V HN 0.640 nan 8.190 nan 0.000 0.437 203 Y N 3.835 124.219 120.300 0.141 0.000 2.326 203 Y HA 0.787 5.334 4.550 -0.004 0.000 0.329 203 Y C 0.185 176.178 175.900 0.157 0.000 0.973 203 Y CA -1.579 56.628 58.100 0.179 0.000 1.162 203 Y CB 1.853 40.432 38.460 0.198 0.000 1.147 203 Y HN 0.656 nan 8.280 nan 0.000 0.456 204 G N 3.378 112.347 108.800 0.281 0.000 2.415 204 G HA2 0.771 4.728 3.960 -0.004 0.000 0.327 204 G HA3 0.771 4.728 3.960 -0.004 0.000 0.327 204 G C -1.591 173.315 174.900 0.010 0.000 1.182 204 G CA -0.350 44.810 45.100 0.101 0.000 0.924 204 G HN 0.970 nan 8.290 nan 0.000 0.470 205 A N 3.232 126.004 122.820 -0.081 0.000 2.606 205 A HA 0.849 5.167 4.320 -0.004 0.000 0.293 205 A C -2.369 175.186 177.584 -0.049 0.000 1.082 205 A CA -1.204 50.805 52.037 -0.045 0.000 0.685 205 A CB 1.664 20.586 19.000 -0.129 0.000 1.284 205 A HN 0.361 nan 8.150 nan 0.000 0.408 206 P HA -0.026 nan 4.420 nan 0.000 0.216 206 P C -0.419 176.617 177.300 -0.439 0.000 1.153 206 P CA 1.566 64.549 63.100 -0.194 0.000 0.848 206 P CB -0.035 31.616 31.700 -0.082 0.000 0.787 207 Y N -2.251 118.042 120.300 -0.011 0.000 2.536 207 Y HA 0.230 4.777 4.550 -0.004 0.000 0.347 207 Y C 1.890 177.771 175.900 -0.033 0.000 1.000 207 Y CA -0.598 57.489 58.100 -0.020 0.000 1.051 207 Y CB 1.012 39.465 38.460 -0.012 0.000 1.259 207 Y HN -0.258 nan 8.280 nan 0.000 0.468 208 S N -0.637 115.145 115.700 0.137 0.000 2.383 208 S HA -0.215 4.252 4.470 -0.004 0.000 0.229 208 S C 1.089 175.724 174.600 0.059 0.000 1.030 208 S CA 1.838 60.072 58.200 0.057 0.000 1.002 208 S CB -0.379 62.853 63.200 0.052 0.000 0.829 208 S HN 0.837 nan 8.310 nan 0.000 0.467 209 D N 0.939 121.389 120.400 0.083 0.000 2.349 209 D HA 0.011 4.649 4.640 -0.004 0.000 0.224 209 D C 1.333 177.673 176.300 0.068 0.000 1.029 209 D CA 0.421 54.456 54.000 0.058 0.000 0.879 209 D CB -0.481 40.336 40.800 0.027 0.000 0.906 209 D HN 0.645 nan 8.370 nan 0.000 0.528 210 E N -0.555 119.701 120.200 0.093 0.000 2.452 210 E HA 0.075 4.423 4.350 -0.004 0.000 0.197 210 E C 0.001 176.651 176.600 0.083 0.000 1.022 210 E CA -0.457 56.004 56.400 0.101 0.000 0.890 210 E CB 0.412 30.198 29.700 0.144 0.000 0.918 210 E HN 0.109 nan 8.360 nan 0.000 0.496 211 L N 2.032 123.260 121.223 0.008 0.000 2.455 211 L HA 0.048 4.385 4.340 -0.004 0.000 0.272 211 L C 0.242 177.225 176.870 0.188 0.000 1.174 211 L CA 0.095 54.910 54.840 -0.043 0.000 0.869 211 L CB 0.581 42.549 42.059 -0.152 0.000 1.130 211 L HN -0.128 nan 8.230 nan 0.000 0.474 212 V N 2.793 122.946 119.914 0.397 0.000 2.994 212 V HA 0.599 4.716 4.120 -0.004 0.000 0.318 212 V C 0.532 176.819 176.094 0.322 0.000 1.085 212 V CA -1.043 61.431 62.300 0.290 0.000 0.998 212 V CB 1.906 33.867 31.823 0.229 0.000 1.063 212 V HN 0.744 nan 8.190 nan 0.000 0.447 213 M N 0.954 120.684 119.600 0.217 0.000 2.653 213 M HA -0.172 4.305 4.480 -0.004 0.000 0.203 213 M C 0.499 176.975 176.300 0.294 0.000 0.502 213 M CA 0.650 56.089 55.300 0.232 0.000 0.601 213 M CB -2.088 30.659 32.600 0.245 0.000 2.228 213 M HN 0.863 nan 8.290 nan 0.000 0.711 214 M N -0.392 119.352 119.600 0.240 0.000 2.156 214 M HA -0.067 4.410 4.480 -0.004 0.000 0.264 214 M C 1.566 177.968 176.300 0.171 0.000 1.067 214 M CA 1.787 57.220 55.300 0.222 0.000 1.131 214 M CB -0.565 32.142 32.600 0.178 0.000 1.368 214 M HN 0.228 nan 8.290 nan 0.000 0.416 215 D N -0.497 119.988 120.400 0.142 0.000 2.133 215 D HA -0.218 4.420 4.640 -0.004 0.000 0.195 215 D C 1.860 178.233 176.300 0.122 0.000 0.997 215 D CA 1.293 55.359 54.000 0.110 0.000 0.840 215 D CB -0.448 40.405 40.800 0.088 0.000 0.947 215 D HN 0.416 nan 8.370 nan 0.000 0.452 216 Y N 1.153 121.476 120.300 0.039 0.000 2.163 216 Y HA -0.112 4.436 4.550 -0.004 0.000 0.288 216 Y C 2.171 178.096 175.900 0.041 0.000 1.136 216 Y CA 1.305 59.415 58.100 0.017 0.000 1.147 216 Y CB -0.458 37.995 38.460 -0.010 0.000 0.987 216 Y HN -0.084 nan 8.280 nan 0.000 0.509 217 L N 0.128 121.339 121.223 -0.021 0.000 2.027 217 L HA -0.214 4.123 4.340 -0.004 0.000 0.206 217 L C 2.477 179.381 176.870 0.058 0.000 1.074 217 L CA 1.713 56.539 54.840 -0.024 0.000 0.745 217 L CB -0.565 41.666 42.059 0.285 0.000 0.898 217 L HN 0.128 nan 8.230 nan 0.000 0.433 218 K N 0.030 120.494 120.400 0.107 0.000 2.097 218 K HA -0.124 4.194 4.320 -0.004 0.000 0.206 218 K C 2.113 178.742 176.600 0.047 0.000 1.049 218 K CA 1.258 57.614 56.287 0.114 0.000 0.933 218 K CB -0.427 32.135 32.500 0.103 0.000 0.717 218 K HN 0.404 nan 8.250 nan 0.000 0.442 219 G N 1.222 110.005 108.800 -0.028 0.000 2.422 219 G HA2 -0.212 3.746 3.960 -0.004 0.000 0.218 219 G HA3 -0.212 3.746 3.960 -0.004 0.000 0.218 219 G C 1.449 176.287 174.900 -0.104 0.000 1.146 219 G CA 0.429 45.494 45.100 -0.059 0.000 0.769 219 G HN 0.103 nan 8.290 nan 0.000 0.547 220 L N 0.026 121.088 121.223 -0.269 0.000 2.093 220 L HA -0.037 4.300 4.340 -0.004 0.000 0.208 220 L C 2.753 179.632 176.870 0.016 0.000 1.085 220 L CA 1.451 56.108 54.840 -0.306 0.000 0.755 220 L CB -0.297 41.112 42.059 -1.083 0.000 0.904 220 L HN 0.377 nan 8.230 nan 0.000 0.435 221 E N 0.236 120.520 120.200 0.139 0.000 2.047 221 E HA -0.217 4.131 4.350 -0.004 0.000 0.191 221 E C 2.198 178.922 176.600 0.207 0.000 0.987 221 E CA 1.612 58.254 56.400 0.402 0.000 0.799 221 E CB 0.103 30.041 29.700 0.398 0.000 0.752 221 E HN 0.489 nan 8.360 nan 0.000 0.449 222 S N -0.059 115.703 115.700 0.103 0.000 2.461 222 S HA -0.009 4.458 4.470 -0.004 0.000 0.228 222 S C 1.679 176.268 174.600 -0.018 0.000 1.005 222 S CA 0.492 58.719 58.200 0.046 0.000 0.942 222 S CB -0.015 63.202 63.200 0.028 0.000 0.776 222 S HN 0.158 nan 8.310 nan 0.000 0.514 223 K N -0.154 120.194 120.400 -0.087 0.000 2.418 223 K HA 0.136 4.453 4.320 -0.004 0.000 0.195 223 K C 1.202 177.491 176.600 -0.518 0.000 1.035 223 K CA 0.828 56.924 56.287 -0.318 0.000 1.003 223 K CB 0.021 32.250 32.500 -0.452 0.000 0.793 223 K HN 0.576 nan 8.250 nan 0.000 0.494 224 H N -1.012 118.083 119.070 0.042 0.000 2.274 224 H HA 0.195 4.748 4.556 -0.004 0.000 0.271 224 H C 0.520 175.898 175.328 0.084 0.000 0.945 224 H CA 0.125 56.215 56.048 0.071 0.000 1.200 224 H CB 0.616 30.435 29.762 0.095 0.000 1.456 224 H HN -0.192 nan 8.280 nan 0.000 0.536 225 K N -0.983 119.550 120.400 0.223 0.000 3.578 225 K HA -0.222 4.096 4.320 -0.004 0.000 0.270 225 K C 0.880 177.571 176.600 0.151 0.000 1.003 225 K CA 1.136 57.511 56.287 0.146 0.000 1.128 225 K CB -1.494 31.059 32.500 0.088 0.000 1.341 225 K HN 0.181 nan 8.250 nan 0.000 0.499 226 N N -0.655 118.174 118.700 0.215 0.000 2.494 226 N HA 0.101 4.839 4.740 -0.004 0.000 0.182 226 N C -0.561 175.098 175.510 0.248 0.000 1.076 226 N CA 0.695 53.863 53.050 0.196 0.000 0.908 226 N CB 0.231 38.854 38.487 0.228 0.000 0.967 226 N HN 0.258 nan 8.380 nan 0.000 0.449 227 F N 0.407 120.414 119.950 0.095 0.000 2.539 227 F HA 0.401 4.926 4.527 -0.004 0.000 0.328 227 F C -0.806 175.032 175.800 0.062 0.000 1.148 227 F CA -1.149 56.889 58.000 0.063 0.000 0.940 227 F CB 1.058 40.082 39.000 0.040 0.000 1.194 227 F HN -0.331 nan 8.300 nan 0.000 0.438 228 K N 6.558 126.729 120.400 -0.381 0.000 2.274 228 K HA 0.613 4.930 4.320 -0.004 0.000 0.262 228 K C -2.028 174.292 176.600 -0.466 0.000 0.961 228 K CA -0.822 55.307 56.287 -0.264 0.000 0.833 228 K CB 1.546 33.969 32.500 -0.129 0.000 1.102 228 K HN 0.701 nan 8.250 nan 0.000 0.436 229 L N 6.569 127.684 121.223 -0.180 0.000 2.272 229 L HA 0.543 4.881 4.340 -0.004 0.000 0.289 229 L C -1.493 175.396 176.870 0.032 0.000 1.032 229 L CA -0.176 54.636 54.840 -0.046 0.000 0.810 229 L CB 0.802 42.979 42.059 0.197 0.000 1.205 229 L HN 0.683 nan 8.230 nan 0.000 0.422 230 I N 3.864 124.463 120.570 0.049 0.000 2.545 230 I HA 0.539 4.707 4.170 -0.004 0.000 0.292 230 I C -0.293 175.896 176.117 0.120 0.000 1.040 230 I CA -0.455 60.889 61.300 0.075 0.000 1.068 230 I CB 2.397 40.432 38.000 0.059 0.000 1.251 230 I HN 0.671 nan 8.210 nan 0.000 0.424 231 T N 1.971 116.581 114.554 0.093 0.000 2.887 231 T HA 0.857 5.205 4.350 -0.004 0.000 0.288 231 T C -0.597 174.130 174.700 0.044 0.000 1.021 231 T CA -0.899 61.241 62.100 0.067 0.000 1.000 231 T CB 2.031 70.911 68.868 0.019 0.000 1.034 231 T HN 0.676 nan 8.240 nan 0.000 0.467 232 A N 2.948 125.788 122.820 0.033 0.000 2.323 232 A HA 0.698 5.016 4.320 -0.004 0.000 0.305 232 A C -0.431 177.135 177.584 -0.029 0.000 1.275 232 A CA -0.866 51.189 52.037 0.031 0.000 0.804 232 A CB 0.041 19.103 19.000 0.103 0.000 1.152 232 A HN 0.866 nan 8.150 nan 0.000 0.487 233 I N 3.181 123.710 120.570 -0.069 0.000 2.307 233 I HA 0.116 4.283 4.170 -0.004 0.000 0.287 233 I C 1.580 177.587 176.117 -0.183 0.000 1.054 233 I CA -0.076 61.155 61.300 -0.115 0.000 1.218 233 I CB 1.507 39.452 38.000 -0.091 0.000 1.398 233 I HN 0.739 nan 8.210 nan 0.000 0.475 234 S N 4.942 120.512 115.700 -0.218 0.000 2.447 234 S HA -0.081 4.387 4.470 -0.004 0.000 0.233 234 S C 1.669 176.073 174.600 -0.327 0.000 1.006 234 S CA 0.738 58.737 58.200 -0.335 0.000 0.957 234 S CB -0.125 62.910 63.200 -0.275 0.000 0.773 234 S HN 0.663 nan 8.310 nan 0.000 0.507 235 R N 0.304 120.570 120.500 -0.390 0.000 2.397 235 R HA 0.339 4.677 4.340 -0.004 0.000 0.241 235 R C 1.019 177.153 176.300 -0.277 0.000 0.914 235 R CA 0.272 56.121 56.100 -0.420 0.000 1.071 235 R CB 0.309 30.144 30.300 -0.774 0.000 1.116 235 R HN 0.535 nan 8.270 nan 0.000 0.524 236 E N -0.146 119.927 120.200 -0.211 0.000 2.571 236 E HA 0.094 4.441 4.350 -0.004 0.000 0.222 236 E C -0.555 175.992 176.600 -0.087 0.000 0.904 236 E CA 0.133 56.477 56.400 -0.093 0.000 1.157 236 E CB 1.105 30.785 29.700 -0.032 0.000 1.158 236 E HN 0.203 nan 8.360 nan 0.000 0.540 237 E N 1.321 121.447 120.200 -0.124 0.000 2.248 237 E HA 0.375 4.722 4.350 -0.004 0.000 0.267 237 E C -0.970 175.540 176.600 -0.150 0.000 0.877 237 E CA -0.548 55.784 56.400 -0.114 0.000 0.759 237 E CB 2.293 31.936 29.700 -0.096 0.000 1.182 237 E HN -0.138 nan 8.360 nan 0.000 0.418 238 K N 2.455 122.773 120.400 -0.137 0.000 2.182 238 K HA 0.225 4.542 4.320 -0.004 0.000 0.262 238 K C -0.040 176.450 176.600 -0.184 0.000 0.957 238 K CA -0.742 55.447 56.287 -0.163 0.000 0.842 238 K CB 1.052 33.475 32.500 -0.128 0.000 1.099 238 K HN 0.545 nan 8.250 nan 0.000 0.438 239 N N 0.573 119.122 118.700 -0.251 0.000 2.444 239 N HA -0.053 4.685 4.740 -0.004 0.000 0.255 239 N C 0.411 175.748 175.510 -0.289 0.000 1.255 239 N CA -0.092 52.798 53.050 -0.267 0.000 0.933 239 N CB 1.184 39.429 38.487 -0.403 0.000 1.143 239 N HN 0.575 nan 8.380 nan 0.000 0.453 240 S N 0.311 115.726 115.700 -0.474 0.000 2.522 240 S HA -0.011 4.456 4.470 -0.004 0.000 0.227 240 S C 1.179 175.472 174.600 -0.511 0.000 0.986 240 S CA 0.065 57.944 58.200 -0.535 0.000 0.929 240 S CB -0.453 62.364 63.200 -0.638 0.000 0.769 240 S HN 0.567 nan 8.310 nan 0.000 0.529 241 F N 3.118 123.030 119.950 -0.064 0.000 2.179 241 F HA 0.185 4.710 4.527 -0.004 0.000 0.292 241 F C 1.902 177.680 175.800 -0.036 0.000 1.089 241 F CA 0.831 58.815 58.000 -0.028 0.000 1.295 241 F CB -0.343 38.668 39.000 0.018 0.000 1.041 241 F HN 0.373 nan 8.300 nan 0.000 0.487 242 D N -2.487 117.975 120.400 0.104 0.000 2.520 242 D HA 0.243 4.881 4.640 -0.004 0.000 0.223 242 D C 1.588 177.874 176.300 -0.023 0.000 1.186 242 D CA 0.501 54.527 54.000 0.043 0.000 0.821 242 D CB 0.142 40.986 40.800 0.073 0.000 1.072 242 D HN 0.286 nan 8.370 nan 0.000 0.518 243 G N -0.141 108.611 108.800 -0.079 0.000 2.189 243 G HA2 -0.202 3.755 3.960 -0.004 0.000 0.267 243 G HA3 -0.202 3.755 3.960 -0.004 0.000 0.267 243 G C 0.793 175.629 174.900 -0.106 0.000 0.975 243 G CA 0.244 45.285 45.100 -0.098 0.000 0.644 243 G HN 0.800 nan 8.290 nan 0.000 0.537 244 G N -0.607 108.125 108.800 -0.113 0.000 2.631 244 G HA2 0.468 4.425 3.960 -0.004 0.000 0.271 244 G HA3 0.468 4.425 3.960 -0.004 0.000 0.271 244 G C 0.477 175.259 174.900 -0.197 0.000 1.302 244 G CA -0.372 44.668 45.100 -0.099 0.000 1.002 244 G HN 0.605 nan 8.290 nan 0.000 0.519 245 R N -0.935 119.442 120.500 -0.206 0.000 2.640 245 R HA 0.039 4.377 4.340 -0.004 0.000 0.270 245 R C 0.242 176.200 176.300 -0.570 0.000 1.024 245 R CA -0.163 55.688 56.100 -0.416 0.000 1.085 245 R CB 0.287 30.263 30.300 -0.540 0.000 0.963 245 R HN 0.402 nan 8.270 nan 0.000 0.426 246 M N 3.794 123.124 119.600 -0.449 0.000 2.194 246 M HA 0.145 4.622 4.480 -0.004 0.000 0.347 246 M C -1.554 174.601 176.300 -0.241 0.000 1.439 246 M CA 0.449 55.615 55.300 -0.222 0.000 1.131 246 M CB 0.189 32.714 32.600 -0.125 0.000 1.733 246 M HN 0.336 nan 8.290 nan 0.000 0.467 247 Y N 3.860 124.405 120.300 0.409 0.000 2.587 247 Y HA 0.380 4.927 4.550 -0.004 0.000 0.337 247 Y C 1.218 177.188 175.900 0.117 0.000 1.065 247 Y CA -0.937 57.269 58.100 0.177 0.000 1.126 247 Y CB 0.667 39.168 38.460 0.068 0.000 1.279 247 Y HN 0.724 nan 8.280 nan 0.000 0.489 248 I N -1.441 119.284 120.570 0.258 0.000 2.423 248 I HA -0.224 3.944 4.170 -0.004 0.000 0.254 248 I C 1.766 177.945 176.117 0.104 0.000 1.151 248 I CA 2.045 63.450 61.300 0.175 0.000 1.421 248 I CB -0.530 37.578 38.000 0.179 0.000 1.079 248 I HN 0.533 nan 8.210 nan 0.000 0.431 249 S N 0.818 116.523 115.700 0.009 0.000 2.399 249 S HA -0.227 4.240 4.470 -0.004 0.000 0.231 249 S C 1.742 176.258 174.600 -0.139 0.000 1.022 249 S CA 1.478 59.605 58.200 -0.123 0.000 0.983 249 S CB -1.094 61.958 63.200 -0.248 0.000 0.803 249 S HN 0.695 nan 8.310 nan 0.000 0.480 250 H N 1.123 120.282 119.070 0.148 0.000 2.395 250 H HA 0.223 4.777 4.556 -0.004 0.000 0.299 250 H C 2.528 178.004 175.328 0.247 0.000 1.070 250 H CA 1.072 57.243 56.048 0.204 0.000 1.356 250 H CB 0.040 29.977 29.762 0.291 0.000 1.401 250 H HN 0.155 nan 8.280 nan 0.000 0.524 251 R N 0.612 121.279 120.500 0.279 0.000 2.081 251 R HA -0.098 4.239 4.340 -0.004 0.000 0.235 251 R C 2.365 178.758 176.300 0.155 0.000 1.131 251 R CA 0.805 57.026 56.100 0.202 0.000 0.960 251 R CB -0.963 29.432 30.300 0.158 0.000 0.856 251 R HN 0.239 nan 8.270 nan 0.000 0.436 252 V N 1.339 121.321 119.914 0.112 0.000 2.282 252 V HA -0.293 3.825 4.120 -0.004 0.000 0.249 252 V C 2.684 178.810 176.094 0.053 0.000 1.057 252 V CA 2.192 64.539 62.300 0.078 0.000 1.032 252 V CB -0.571 31.271 31.823 0.031 0.000 0.645 252 V HN 0.326 nan 8.190 nan 0.000 0.447 253 R N -0.075 120.426 120.500 0.002 0.000 2.091 253 R HA -0.209 4.128 4.340 -0.004 0.000 0.238 253 R C 2.280 178.626 176.300 0.076 0.000 1.136 253 R CA 2.038 58.084 56.100 -0.091 0.000 0.959 253 R CB -0.238 29.797 30.300 -0.441 0.000 0.856 253 R HN 0.637 nan 8.270 nan 0.000 0.437 254 E N -0.341 120.011 120.200 0.253 0.000 2.204 254 E HA -0.145 4.202 4.350 -0.004 0.000 0.194 254 E C 0.853 177.548 176.600 0.159 0.000 0.989 254 E CA 0.585 57.159 56.400 0.291 0.000 0.824 254 E CB 0.207 30.067 29.700 0.268 0.000 0.756 254 E HN 0.299 nan 8.360 nan 0.000 0.477 255 Q N -0.430 119.445 119.800 0.125 0.000 2.286 255 Q HA 0.238 4.575 4.340 -0.004 0.000 0.281 255 Q C 1.030 177.085 176.000 0.092 0.000 0.897 255 Q CA -0.081 55.780 55.803 0.096 0.000 1.023 255 Q CB 0.774 29.567 28.738 0.092 0.000 1.151 255 Q HN 0.196 nan 8.270 nan 0.000 0.445 256 A N 1.283 124.152 122.820 0.082 0.000 1.917 256 A HA -0.241 4.076 4.320 -0.004 0.000 0.219 256 A C 2.010 179.638 177.584 0.073 0.000 1.182 256 A CA 1.887 53.964 52.037 0.067 0.000 0.633 256 A CB -0.212 18.816 19.000 0.047 0.000 0.819 256 A HN 0.464 nan 8.150 nan 0.000 0.448 257 E N 0.481 120.719 120.200 0.063 0.000 2.106 257 E HA -0.115 4.232 4.350 -0.004 0.000 0.192 257 E C 2.050 178.680 176.600 0.051 0.000 0.984 257 E CA 1.366 57.797 56.400 0.051 0.000 0.806 257 E CB -0.406 29.318 29.700 0.039 0.000 0.750 257 E HN 0.466 nan 8.360 nan 0.000 0.458 258 A N 1.162 124.015 122.820 0.055 0.000 1.898 258 A HA -0.054 4.264 4.320 -0.004 0.000 0.216 258 A C 2.560 180.190 177.584 0.077 0.000 1.181 258 A CA 1.336 53.400 52.037 0.044 0.000 0.620 258 A CB -0.650 18.371 19.000 0.035 0.000 0.819 258 A HN 0.185 nan 8.150 nan 0.000 0.442 259 V N 0.251 120.257 119.914 0.154 0.000 2.343 259 V HA -0.280 3.838 4.120 -0.004 0.000 0.247 259 V C 2.443 178.697 176.094 0.266 0.000 1.051 259 V CA 2.375 64.862 62.300 0.311 0.000 1.036 259 V CB -0.651 31.353 31.823 0.302 0.000 0.654 259 V HN 0.541 nan 8.190 nan 0.000 0.451 260 K N -0.216 120.276 120.400 0.154 0.000 2.097 260 K HA -0.164 4.154 4.320 -0.004 0.000 0.206 260 K C 2.254 178.898 176.600 0.072 0.000 1.049 260 K CA 1.194 57.548 56.287 0.112 0.000 0.933 260 K CB -0.190 32.352 32.500 0.071 0.000 0.717 260 K HN 0.398 nan 8.250 nan 0.000 0.442 261 K N 0.652 121.078 120.400 0.043 0.000 2.103 261 K HA -0.121 4.197 4.320 -0.004 0.000 0.207 261 K C 2.073 178.661 176.600 -0.020 0.000 1.048 261 K CA 1.222 57.510 56.287 0.003 0.000 0.930 261 K CB -0.102 32.390 32.500 -0.013 0.000 0.716 261 K HN 0.132 nan 8.250 nan 0.000 0.444 262 I N 0.885 121.431 120.570 -0.040 0.000 2.193 262 I HA -0.261 3.907 4.170 -0.004 0.000 0.240 262 I C 2.157 178.254 176.117 -0.033 0.000 1.084 262 I CA 0.989 62.201 61.300 -0.145 0.000 1.365 262 I CB -0.142 37.542 38.000 -0.528 0.000 1.064 262 I HN 0.081 nan 8.210 nan 0.000 0.410 263 L N 0.700 121.994 121.223 0.118 0.000 2.127 263 L HA -0.221 4.117 4.340 -0.004 0.000 0.211 263 L C 1.835 178.754 176.870 0.083 0.000 1.089 263 L CA 1.248 56.194 54.840 0.176 0.000 0.757 263 L CB -0.544 41.663 42.059 0.246 0.000 0.899 263 L HN 0.378 nan 8.230 nan 0.000 0.434 264 N N -0.754 117.977 118.700 0.052 0.000 2.388 264 N HA 0.022 4.760 4.740 -0.004 0.000 0.176 264 N C 1.492 177.001 175.510 -0.001 0.000 1.062 264 N CA 0.985 54.050 53.050 0.025 0.000 0.895 264 N CB 0.281 38.781 38.487 0.022 0.000 1.018 264 N HN 0.217 nan 8.380 nan 0.000 0.456 265 G N -0.753 108.037 108.800 -0.017 0.000 3.575 265 G HA2 0.396 4.354 3.960 -0.004 0.000 0.273 265 G HA3 0.396 4.354 3.960 -0.004 0.000 0.273 265 G C 0.811 175.665 174.900 -0.076 0.000 1.053 265 G CA 0.026 45.095 45.100 -0.052 0.000 0.803 265 G HN 0.317 nan 8.290 nan 0.000 0.528 266 G N -0.589 108.192 108.800 -0.032 0.000 2.160 266 G HA2 -0.015 3.943 3.960 -0.004 0.000 0.251 266 G HA3 -0.015 3.943 3.960 -0.004 0.000 0.251 266 G C 0.823 175.761 174.900 0.064 0.000 1.008 266 G CA 0.318 45.417 45.100 -0.003 0.000 0.724 266 G HN 0.991 nan 8.290 nan 0.000 0.514 267 G N -0.937 107.888 108.800 0.042 0.000 2.553 267 G HA2 0.630 4.587 3.960 -0.004 0.000 0.278 267 G HA3 0.630 4.587 3.960 -0.004 0.000 0.278 267 G C 0.105 175.087 174.900 0.137 0.000 1.349 267 G CA -0.648 44.542 45.100 0.149 0.000 1.037 267 G HN 0.563 nan 8.290 nan 0.000 0.508 268 R N -1.326 119.203 120.500 0.049 0.000 2.686 268 R HA 0.392 4.729 4.340 -0.004 0.000 0.283 268 R C -1.596 174.581 176.300 -0.205 0.000 0.978 268 R CA -0.540 55.557 56.100 -0.005 0.000 0.897 268 R CB 2.042 32.405 30.300 0.106 0.000 1.192 268 R HN 0.344 nan 8.270 nan 0.000 0.457 269 F N 2.031 122.047 119.950 0.109 0.000 2.420 269 F HA 0.391 4.915 4.527 -0.004 0.000 0.342 269 F C -0.282 175.596 175.800 0.130 0.000 1.113 269 F CA -0.498 57.582 58.000 0.134 0.000 1.059 269 F CB 0.893 39.957 39.000 0.106 0.000 1.128 269 F HN 0.322 nan 8.300 nan 0.000 0.475 270 Y N 3.694 124.228 120.300 0.390 0.000 2.341 270 Y HA 0.625 5.172 4.550 -0.004 0.000 0.338 270 Y C -0.259 176.013 175.900 0.621 0.000 0.965 270 Y CA -0.880 57.491 58.100 0.451 0.000 1.108 270 Y CB 1.524 40.217 38.460 0.388 0.000 1.180 270 Y HN 0.332 nan 8.280 nan 0.000 0.458 271 I N 3.811 124.887 120.570 0.844 0.000 2.418 271 I HA 0.424 4.592 4.170 -0.004 0.000 0.287 271 I C -0.972 175.541 176.117 0.661 0.000 1.008 271 I CA -0.589 61.106 61.300 0.659 0.000 1.104 271 I CB 1.431 39.664 38.000 0.388 0.000 1.264 271 I HN 0.557 nan 8.210 nan 0.000 0.438 272 C N 5.313 124.953 119.300 0.567 0.000 2.535 272 C HA 0.973 5.430 4.460 -0.004 0.000 0.319 272 C C 0.310 175.357 174.990 0.095 0.000 1.171 272 C CA 0.546 59.684 59.018 0.200 0.000 1.394 272 C CB 0.438 28.131 27.740 -0.079 0.000 1.990 272 C HN 1.119 nan 8.230 nan 0.000 0.466 273 G N 3.422 112.115 108.800 -0.178 0.000 2.291 273 G HA2 0.472 4.430 3.960 -0.004 0.000 0.249 273 G HA3 0.472 4.430 3.960 -0.004 0.000 0.249 273 G C -0.474 174.020 174.900 -0.677 0.000 1.340 273 G CA 0.157 45.012 45.100 -0.408 0.000 1.017 273 G HN 1.562 nan 8.290 nan 0.000 0.470 274 G N -0.125 108.439 108.800 -0.394 0.000 2.630 274 G HA2 0.870 4.827 3.960 -0.004 0.000 0.296 274 G HA3 0.870 4.827 3.960 -0.004 0.000 0.296 274 G C -2.684 172.145 174.900 -0.119 0.000 1.285 274 G CA -0.758 44.168 45.100 -0.290 0.000 0.958 274 G HN 0.629 nan 8.290 nan 0.000 0.479 275 P HA 0.215 nan 4.420 nan 0.000 0.277 275 P C -0.391 176.846 177.300 -0.106 0.000 1.276 275 P CA -0.567 62.481 63.100 -0.088 0.000 0.788 275 P CB 0.910 32.582 31.700 -0.048 0.000 1.114 276 K N -0.198 120.161 120.400 -0.068 0.000 2.484 276 K HA 0.186 4.504 4.320 -0.004 0.000 0.280 276 K C 1.013 177.591 176.600 -0.037 0.000 1.013 276 K CA 1.105 57.367 56.287 -0.042 0.000 1.029 276 K CB -0.882 31.617 32.500 -0.002 0.000 0.902 276 K HN 0.804 nan 8.250 nan 0.000 0.481 277 G N 4.040 112.827 108.800 -0.023 0.000 2.143 277 G HA2 -0.295 3.662 3.960 -0.004 0.000 0.248 277 G HA3 -0.295 3.662 3.960 -0.004 0.000 0.248 277 G C 0.418 175.297 174.900 -0.035 0.000 0.991 277 G CA 0.683 45.773 45.100 -0.016 0.000 0.689 277 G HN 0.761 nan 8.290 nan 0.000 0.522 278 M N 0.115 119.689 119.600 -0.043 0.000 2.476 278 M HA 0.185 4.662 4.480 -0.004 0.000 0.262 278 M C 1.956 178.248 176.300 -0.013 0.000 1.079 278 M CA 2.269 57.536 55.300 -0.056 0.000 1.104 278 M CB -0.304 32.255 32.600 -0.069 0.000 1.409 278 M HN 0.308 nan 8.290 nan 0.000 0.467 279 E N 1.519 121.742 120.200 0.038 0.000 2.268 279 E HA -0.236 4.112 4.350 -0.004 0.000 0.195 279 E C 1.774 178.444 176.600 0.117 0.000 0.995 279 E CA 1.293 57.750 56.400 0.096 0.000 0.836 279 E CB -0.539 29.246 29.700 0.141 0.000 0.763 279 E HN 0.807 nan 8.360 nan 0.000 0.491 280 K N 0.929 121.371 120.400 0.071 0.000 2.002 280 K HA -0.102 4.216 4.320 -0.004 0.000 0.209 280 K C 2.283 178.876 176.600 -0.011 0.000 1.048 280 K CA 1.647 57.941 56.287 0.013 0.000 0.930 280 K CB -0.533 31.820 32.500 -0.247 0.000 0.714 280 K HN 0.226 nan 8.250 nan 0.000 0.438 281 G N 0.270 109.028 108.800 -0.070 0.000 2.432 281 G HA2 -0.182 3.776 3.960 -0.004 0.000 0.219 281 G HA3 -0.182 3.776 3.960 -0.004 0.000 0.219 281 G C 1.451 176.310 174.900 -0.069 0.000 1.135 281 G CA 0.895 45.938 45.100 -0.095 0.000 0.767 281 G HN 0.210 nan 8.290 nan 0.000 0.550 282 V N 1.055 120.953 119.914 -0.028 0.000 2.270 282 V HA -0.103 4.015 4.120 -0.004 0.000 0.245 282 V C 2.749 178.827 176.094 -0.027 0.000 1.043 282 V CA 1.465 63.753 62.300 -0.020 0.000 1.014 282 V CB -0.434 31.407 31.823 0.030 0.000 0.645 282 V HN 0.361 nan 8.190 nan 0.000 0.447 283 I N 0.987 121.589 120.570 0.054 0.000 2.286 283 I HA -0.260 3.908 4.170 -0.004 0.000 0.248 283 I C 2.676 178.841 176.117 0.079 0.000 1.115 283 I CA 1.977 63.332 61.300 0.091 0.000 1.392 283 I CB -0.451 37.672 38.000 0.205 0.000 1.065 283 I HN 0.541 nan 8.210 nan 0.000 0.418 284 E N 0.733 120.997 120.200 0.106 0.000 2.274 284 E HA -0.254 4.093 4.350 -0.004 0.000 0.194 284 E C 1.813 178.336 176.600 -0.128 0.000 0.996 284 E CA 0.969 57.370 56.400 0.001 0.000 0.840 284 E CB -0.170 29.546 29.700 0.027 0.000 0.772 284 E HN 0.412 nan 8.360 nan 0.000 0.491 285 E N 1.690 121.818 120.200 -0.120 0.000 2.076 285 E HA -0.055 4.292 4.350 -0.004 0.000 0.190 285 E C 1.945 178.443 176.600 -0.170 0.000 0.979 285 E CA 0.857 57.166 56.400 -0.151 0.000 0.807 285 E CB -0.219 29.396 29.700 -0.142 0.000 0.761 285 E HN 0.381 nan 8.360 nan 0.000 0.454 286 I N 0.690 121.154 120.570 -0.176 0.000 2.264 286 I HA -0.295 3.873 4.170 -0.004 0.000 0.248 286 I C 2.680 178.648 176.117 -0.249 0.000 1.111 286 I CA 1.450 62.635 61.300 -0.191 0.000 1.382 286 I CB -0.262 37.538 38.000 -0.333 0.000 1.060 286 I HN 0.287 nan 8.210 nan 0.000 0.418 287 Q N 1.283 120.760 119.800 -0.538 0.000 2.046 287 Q HA -0.226 4.112 4.340 -0.004 0.000 0.200 287 Q C 2.199 177.863 176.000 -0.560 0.000 0.975 287 Q CA 1.482 56.601 55.803 -1.140 0.000 0.836 287 Q CB 0.086 28.091 28.738 -1.222 0.000 0.896 287 Q HN 0.397 nan 8.270 nan 0.000 0.428 288 K N 0.238 120.436 120.400 -0.337 0.000 2.059 288 K HA -0.200 4.117 4.320 -0.004 0.000 0.212 288 K C 2.088 178.588 176.600 -0.166 0.000 1.050 288 K CA 1.821 57.980 56.287 -0.214 0.000 0.927 288 K CB -0.313 32.085 32.500 -0.171 0.000 0.714 288 K HN 0.304 nan 8.250 nan 0.000 0.447 289 I N 1.168 121.650 120.570 -0.147 0.000 2.226 289 I HA -0.298 3.870 4.170 -0.004 0.000 0.245 289 I C 2.652 178.743 176.117 -0.044 0.000 1.100 289 I CA 1.488 62.744 61.300 -0.074 0.000 1.374 289 I CB -0.436 37.545 38.000 -0.032 0.000 1.057 289 I HN 0.234 nan 8.210 nan 0.000 0.413 290 S N 0.612 116.275 115.700 -0.062 0.000 2.447 290 S HA -0.042 4.426 4.470 -0.004 0.000 0.233 290 S C 1.873 176.456 174.600 -0.028 0.000 1.006 290 S CA 0.869 59.076 58.200 0.011 0.000 0.957 290 S CB -0.337 62.933 63.200 0.116 0.000 0.773 290 S HN 0.664 nan 8.310 nan 0.000 0.507 291 G N 1.451 110.195 108.800 -0.093 0.000 2.159 291 G HA2 -0.283 3.674 3.960 -0.004 0.000 0.256 291 G HA3 -0.283 3.674 3.960 -0.004 0.000 0.256 291 G C -0.054 174.793 174.900 -0.088 0.000 0.977 291 G CA 0.168 45.221 45.100 -0.079 0.000 0.652 291 G HN 0.725 nan 8.290 nan 0.000 0.531 292 N N 1.035 119.656 118.700 -0.132 0.000 2.475 292 N HA 0.285 5.023 4.740 -0.004 0.000 0.267 292 N C 1.079 176.514 175.510 -0.125 0.000 1.169 292 N CA 1.145 54.139 53.050 -0.093 0.000 0.947 292 N CB 0.624 39.112 38.487 0.000 0.000 1.061 292 N HN 0.412 nan 8.380 nan 0.000 0.466 293 T N 0.309 114.829 114.554 -0.057 0.000 3.293 293 T HA 0.349 4.697 4.350 -0.004 0.000 0.276 293 T C 0.759 175.451 174.700 -0.013 0.000 1.003 293 T CA -0.796 61.276 62.100 -0.047 0.000 0.916 293 T CB 0.104 68.951 68.868 -0.035 0.000 1.134 293 T HN 0.361 nan 8.240 nan 0.000 0.530 294 G N 1.401 110.206 108.800 0.007 0.000 2.543 294 G HA2 0.521 4.479 3.960 -0.004 0.000 0.290 294 G HA3 0.521 4.479 3.960 -0.004 0.000 0.290 294 G C 0.207 175.139 174.900 0.053 0.000 1.310 294 G CA -0.426 44.698 45.100 0.041 0.000 1.025 294 G HN 0.533 nan 8.290 nan 0.000 0.502 295 T N -2.626 111.973 114.554 0.074 0.000 2.856 295 T HA 0.019 4.366 4.350 -0.004 0.000 0.306 295 T C 1.163 175.953 174.700 0.149 0.000 1.062 295 T CA 0.009 62.170 62.100 0.101 0.000 1.083 295 T CB 0.727 69.653 68.868 0.097 0.000 0.984 295 T HN 0.485 nan 8.240 nan 0.000 0.542 296 Y N 1.423 121.753 120.300 0.050 0.000 2.114 296 Y HA -0.218 4.330 4.550 -0.004 0.000 0.282 296 Y C 2.609 178.584 175.900 0.124 0.000 1.165 296 Y CA 2.482 60.628 58.100 0.076 0.000 1.148 296 Y CB -0.271 38.208 38.460 0.032 0.000 0.972 296 Y HN 0.895 nan 8.280 nan 0.000 0.504 297 E N 0.807 121.059 120.200 0.088 0.000 2.085 297 E HA -0.265 4.083 4.350 -0.004 0.000 0.194 297 E C 1.881 178.497 176.600 0.027 0.000 0.994 297 E CA 2.004 58.413 56.400 0.014 0.000 0.801 297 E CB -0.274 29.491 29.700 0.109 0.000 0.743 297 E HN 0.769 nan 8.360 nan 0.000 0.453 298 E N -0.537 119.708 120.200 0.076 0.000 2.051 298 E HA -0.164 4.184 4.350 -0.004 0.000 0.192 298 E C 1.977 178.634 176.600 0.095 0.000 0.991 298 E CA 1.328 57.782 56.400 0.091 0.000 0.799 298 E CB -0.338 29.418 29.700 0.093 0.000 0.748 298 E HN 0.250 nan 8.360 nan 0.000 0.449 299 F N 1.811 121.719 119.950 -0.070 0.000 2.146 299 F HA -0.154 4.370 4.527 -0.004 0.000 0.298 299 F C 2.228 177.953 175.800 -0.125 0.000 1.096 299 F CA 1.495 59.430 58.000 -0.107 0.000 1.275 299 F CB 0.088 39.008 39.000 -0.134 0.000 1.008 299 F HN -0.210 nan 8.300 nan 0.000 0.480 300 K N -0.946 119.338 120.400 -0.192 0.000 2.062 300 K HA -0.229 4.089 4.320 -0.004 0.000 0.205 300 K C 2.276 178.794 176.600 -0.137 0.000 1.051 300 K CA 1.574 57.689 56.287 -0.287 0.000 0.941 300 K CB -0.604 31.596 32.500 -0.500 0.000 0.719 300 K HN 0.491 nan 8.250 nan 0.000 0.440 301 H N -1.074 117.895 119.070 -0.170 0.000 2.389 301 H HA -0.168 4.385 4.556 -0.004 0.000 0.299 301 H C 2.138 177.390 175.328 -0.126 0.000 1.081 301 H CA 1.694 57.667 56.048 -0.124 0.000 1.345 301 H CB 0.119 29.832 29.762 -0.082 0.000 1.393 301 H HN 0.406 nan 8.280 nan 0.000 0.520 302 H N -0.550 118.430 119.070 -0.151 0.000 2.321 302 H HA -0.143 4.411 4.556 -0.004 0.000 0.300 302 H C 2.173 177.345 175.328 -0.259 0.000 1.087 302 H CA 1.446 57.349 56.048 -0.242 0.000 1.319 302 H CB 0.119 29.727 29.762 -0.257 0.000 1.379 302 H HN 0.235 nan 8.280 nan 0.000 0.501 303 L N 1.110 122.251 121.223 -0.138 0.000 2.083 303 L HA -0.151 4.186 4.340 -0.004 0.000 0.209 303 L C 2.116 178.901 176.870 -0.142 0.000 1.083 303 L CA 1.710 56.441 54.840 -0.181 0.000 0.752 303 L CB -0.595 41.258 42.059 -0.344 0.000 0.899 303 L HN 0.416 nan 8.230 nan 0.000 0.433 304 E N -1.272 118.847 120.200 -0.136 0.000 2.028 304 E HA -0.169 4.178 4.350 -0.004 0.000 0.191 304 E C 2.113 178.657 176.600 -0.093 0.000 0.988 304 E CA 1.006 57.317 56.400 -0.148 0.000 0.799 304 E CB -0.499 29.151 29.700 -0.083 0.000 0.755 304 E HN 0.583 nan 8.360 nan 0.000 0.447 305 G N 1.085 109.842 108.800 -0.072 0.000 2.442 305 G HA2 -0.250 3.708 3.960 -0.004 0.000 0.219 305 G HA3 -0.250 3.708 3.960 -0.004 0.000 0.219 305 G C 1.535 176.251 174.900 -0.307 0.000 1.141 305 G CA 0.786 45.787 45.100 -0.165 0.000 0.763 305 G HN 0.332 nan 8.290 nan 0.000 0.554 306 A N -0.292 122.384 122.820 -0.241 0.000 2.235 306 A HA 0.245 4.562 4.320 -0.004 0.000 0.208 306 A C 0.790 178.295 177.584 -0.133 0.000 1.172 306 A CA 0.585 52.502 52.037 -0.201 0.000 0.786 306 A CB -0.692 18.279 19.000 -0.048 0.000 0.804 306 A HN 0.668 nan 8.150 nan 0.000 0.479 307 H N -1.108 117.919 119.070 -0.071 0.000 2.677 307 H HA -0.177 4.376 4.556 -0.004 0.000 0.321 307 H C 0.496 175.832 175.328 0.014 0.000 1.171 307 H CA 0.689 56.697 56.048 -0.067 0.000 1.139 307 H CB -1.476 28.372 29.762 0.144 0.000 1.515 307 H HN 0.733 nan 8.280 nan 0.000 0.423 308 Q N -0.055 119.744 119.800 -0.002 0.000 2.164 308 Q HA 0.276 4.614 4.340 -0.004 0.000 0.226 308 Q C -0.381 175.666 176.000 0.078 0.000 0.813 308 Q CA -0.140 55.721 55.803 0.097 0.000 0.978 308 Q CB 1.309 30.119 28.738 0.120 0.000 1.149 308 Q HN 0.282 nan 8.270 nan 0.000 0.489 309 L N 0.253 121.314 121.223 -0.271 0.000 2.505 309 L HA 0.522 4.860 4.340 -0.004 0.000 0.266 309 L C -1.953 174.499 176.870 -0.696 0.000 0.954 309 L CA -0.448 54.256 54.840 -0.227 0.000 0.852 309 L CB 1.448 43.437 42.059 -0.116 0.000 1.282 309 L HN -0.102 nan 8.230 nan 0.000 0.403 310 F N 4.604 124.466 119.950 -0.147 0.000 2.562 310 F HA 0.679 5.203 4.527 -0.004 0.000 0.319 310 F C -0.452 175.519 175.800 0.285 0.000 1.154 310 F CA -0.902 57.043 58.000 -0.091 0.000 0.931 310 F CB 2.225 40.844 39.000 -0.635 0.000 1.198 310 F HN 0.214 nan 8.300 nan 0.000 0.444 311 V N 2.891 123.119 119.914 0.524 0.000 2.540 311 V HA 0.663 4.780 4.120 -0.004 0.000 0.302 311 V C -1.322 175.007 176.094 0.391 0.000 1.035 311 V CA -0.313 62.273 62.300 0.477 0.000 0.873 311 V CB 2.008 33.978 31.823 0.245 0.000 0.992 311 V HN 0.754 nan 8.190 nan 0.000 0.428 312 E N 3.692 123.995 120.200 0.173 0.000 2.731 312 E HA 0.438 4.785 4.350 -0.004 0.000 0.248 312 E C -0.465 176.143 176.600 0.013 0.000 1.084 312 E CA -0.262 56.089 56.400 -0.082 0.000 0.776 312 E CB 1.200 30.532 29.700 -0.612 0.000 1.404 312 E HN 0.868 nan 8.360 nan 0.000 0.395 313 T N 0.499 115.084 114.554 0.051 0.000 2.918 313 T HA 0.820 5.168 4.350 -0.004 0.000 0.286 313 T C -0.363 174.350 174.700 0.021 0.000 1.026 313 T CA -0.565 61.498 62.100 -0.063 0.000 1.031 313 T CB 1.110 69.950 68.868 -0.048 0.000 1.046 313 T HN 0.343 nan 8.240 nan 0.000 0.479 314 Y N 0.000 120.286 120.300 -0.023 0.000 2.660 314 Y HA 0.000 4.548 4.550 -0.004 0.000 0.201 314 Y CA 0.000 58.078 58.100 -0.037 0.000 1.940 314 Y CB 0.000 38.414 38.460 -0.076 0.000 1.050 314 Y HN 0.000 nan 8.280 nan 0.000 0.758