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 1lca_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLEQPYLDLA KKVLDEGHFK PDRTHTGTYS IFGHQMRFDL SKGFPLLTTK DATA SEQUENCE KVPFGLIKSE LLWFLHGDTN IRFLLQHRNH IWDEWAFEKW VKSDEYHGPD DATA SEQUENCE MTDFGHRSQK DPEFAAVYHE EMAKFDDRVL HDDAFAAKYG DLGLVYGSQW DATA SEQUENCE RAWHTSKGDT IDQLGDVIEQ IKTHPYSRRL IVSAWNPEDV PTMALPPCHT DATA SEQUENCE LYQFYVNDGK LSLQLYQRSA DIFLGVPFNI ASYALLTHLV AHECGLEVGE DATA SEQUENCE FIHTFGDAHL YVNHLDQIKE QLSRTPRPAP TLQLNPDKHD IFDFDMKDIK DATA SEQUENCE LLNYDPYPAI KAPVAV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.372 176.300 0.119 0.000 1.140 1 M CA 0.000 55.351 55.300 0.085 0.000 0.988 1 M CB 0.000 32.650 32.600 0.084 0.000 1.302 2 L N 3.581 124.893 121.223 0.148 0.000 2.166 2 L HA -0.447 nan 4.340 nan 0.000 0.228 2 L C -0.291 176.816 176.870 0.395 0.000 1.101 2 L CA 2.767 57.753 54.840 0.243 0.000 0.821 2 L CB 0.156 42.361 42.059 0.242 0.000 0.908 2 L HN 0.861 9.169 8.230 0.129 0.000 0.447 3 E N -6.056 114.329 120.200 0.309 0.000 2.502 3 E HA -0.221 nan 4.350 nan 0.000 0.194 3 E C 1.583 178.395 176.600 0.353 0.000 1.062 3 E CA 0.579 57.207 56.400 0.380 0.000 0.867 3 E CB -0.382 29.417 29.700 0.164 0.000 0.888 3 E HN -0.295 8.161 8.360 0.205 0.028 0.510 4 Q N 1.684 121.621 119.800 0.228 0.000 2.170 4 Q HA -0.123 nan 4.340 nan 0.000 0.203 4 Q C -0.958 175.123 176.000 0.135 0.000 0.976 4 Q CA 4.471 60.362 55.803 0.147 0.000 0.858 4 Q CB -1.993 26.791 28.738 0.078 0.000 0.907 4 Q HN 0.062 8.364 8.270 0.203 0.089 0.433 5 P HA -0.323 nan 4.420 nan 0.000 0.218 5 P C 1.136 178.549 177.300 0.188 0.000 1.152 5 P CA 3.210 66.340 63.100 0.050 0.000 0.857 5 P CB -0.437 31.116 31.700 -0.244 0.000 0.787 6 Y N -2.746 117.667 120.300 0.189 0.000 2.286 6 Y HA -0.280 nan 4.550 nan 0.000 0.293 6 Y C 0.948 176.881 175.900 0.054 0.000 1.124 6 Y CA 3.602 61.783 58.100 0.135 0.000 1.178 6 Y CB 0.335 38.887 38.460 0.154 0.000 1.010 6 Y HN -0.468 8.065 8.280 0.474 0.031 0.536 7 L N -1.321 119.970 121.223 0.114 0.000 2.072 7 L HA -0.433 nan 4.340 nan 0.000 0.205 7 L C 2.021 178.849 176.870 -0.070 0.000 1.079 7 L CA 3.027 57.870 54.840 0.004 0.000 0.752 7 L CB -0.636 41.473 42.059 0.083 0.000 0.906 7 L HN -0.536 7.714 8.230 0.213 0.108 0.436 8 D N -0.925 119.458 120.400 -0.028 0.000 2.265 8 D HA -0.283 nan 4.640 nan 0.000 0.208 8 D C 2.594 178.821 176.300 -0.122 0.000 0.977 8 D CA 3.440 57.412 54.000 -0.047 0.000 0.871 8 D CB -0.758 40.044 40.800 0.003 0.000 0.925 8 D HN -0.052 8.332 8.370 0.024 0.000 0.485 9 L N -0.426 120.685 121.223 -0.187 0.000 2.168 9 L HA 0.003 nan 4.340 nan 0.000 0.203 9 L C 1.069 177.715 176.870 -0.373 0.000 1.078 9 L CA 2.281 56.911 54.840 -0.350 0.000 0.780 9 L CB -0.417 41.423 42.059 -0.364 0.000 0.939 9 L HN -0.660 7.344 8.230 -0.135 0.145 0.451 10 A N -0.260 122.315 122.820 -0.408 0.000 1.902 10 A HA -0.385 nan 4.320 nan 0.000 0.217 10 A C 1.739 179.180 177.584 -0.238 0.000 1.181 10 A CA 3.357 55.168 52.037 -0.377 0.000 0.623 10 A CB -0.923 17.798 19.000 -0.465 0.000 0.818 10 A HN 0.537 8.252 8.150 -0.413 0.187 0.443 11 K N -1.764 118.520 120.400 -0.194 0.000 1.965 11 K HA -0.338 nan 4.320 nan 0.000 0.214 11 K C 1.606 178.109 176.600 -0.161 0.000 1.046 11 K CA 3.413 59.612 56.287 -0.146 0.000 0.944 11 K CB -0.110 32.327 32.500 -0.106 0.000 0.726 11 K HN 0.123 8.255 8.250 -0.196 0.000 0.441 12 K N -0.954 119.343 120.400 -0.170 0.000 2.173 12 K HA -0.357 nan 4.320 nan 0.000 0.207 12 K C 2.304 178.791 176.600 -0.188 0.000 1.046 12 K CA 3.218 59.401 56.287 -0.172 0.000 0.929 12 K CB -0.164 32.208 32.500 -0.212 0.000 0.720 12 K HN -0.656 7.492 8.250 -0.171 0.000 0.453 13 V N -0.590 119.192 119.914 -0.219 0.000 2.239 13 V HA -0.373 nan 4.120 nan 0.000 0.242 13 V C 1.641 177.625 176.094 -0.184 0.000 1.038 13 V CA 4.047 66.238 62.300 -0.182 0.000 1.002 13 V CB -0.558 31.158 31.823 -0.178 0.000 0.641 13 V HN -0.032 7.901 8.190 -0.248 0.108 0.449 14 L N -1.072 119.999 121.223 -0.253 0.000 2.123 14 L HA -0.550 nan 4.340 nan 0.000 0.217 14 L C 1.199 177.858 176.870 -0.352 0.000 1.081 14 L CA 3.421 58.030 54.840 -0.385 0.000 0.772 14 L CB -0.257 41.642 42.059 -0.267 0.000 0.890 14 L HN -0.652 7.443 8.230 -0.224 0.000 0.437 15 D N -3.775 116.505 120.400 -0.200 0.000 2.194 15 D HA -0.098 nan 4.640 nan 0.000 0.204 15 D C 1.114 177.377 176.300 -0.062 0.000 0.964 15 D CA 2.347 56.276 54.000 -0.120 0.000 0.846 15 D CB 1.342 42.081 40.800 -0.102 0.000 0.962 15 D HN -0.266 7.972 8.370 -0.189 0.018 0.490 16 E N -4.172 115.998 120.200 -0.051 0.000 2.846 16 E HA 0.242 nan 4.350 nan 0.000 0.211 16 E C 0.621 177.201 176.600 -0.032 0.000 0.975 16 E CA -0.696 55.696 56.400 -0.013 0.000 1.211 16 E CB 1.507 31.183 29.700 -0.040 0.000 1.052 16 E HN -0.325 7.897 8.360 -0.085 0.087 0.487 17 G N 1.747 110.579 108.800 0.053 0.000 2.441 17 G HA2 -0.026 nan 3.960 nan 0.000 0.243 17 G HA3 -0.026 nan 3.960 nan 0.000 0.243 17 G C -0.746 174.254 174.900 0.166 0.000 1.281 17 G CA 0.022 45.174 45.100 0.087 0.000 0.854 17 G HN -0.198 8.130 8.290 0.063 0.000 0.560 18 H N 2.824 121.925 119.070 0.052 0.000 2.482 18 H HA -0.006 nan 4.556 nan 0.000 0.344 18 H C -0.489 174.687 175.328 -0.252 0.000 1.151 18 H CA -1.621 54.394 56.048 -0.055 0.000 1.300 18 H CB 2.236 31.978 29.762 -0.034 0.000 1.494 18 H HN -0.432 7.719 8.280 -0.274 -0.035 0.542 19 F N 2.464 122.210 119.950 -0.340 0.000 2.502 19 F HA -0.029 nan 4.527 nan 0.000 0.371 19 F C -0.630 175.031 175.800 -0.231 0.000 1.083 19 F CA 0.114 57.846 58.000 -0.446 0.000 1.174 19 F CB 0.071 38.812 39.000 -0.432 0.000 1.096 19 F HN 0.262 8.588 8.300 0.043 0.000 0.545 20 K N 7.903 128.250 120.400 -0.088 0.000 2.270 20 K HA 0.493 nan 4.320 nan 0.000 0.255 20 K C -2.291 174.250 176.600 -0.099 0.000 0.936 20 K CA -3.501 52.755 56.287 -0.052 0.000 0.809 20 K CB 1.587 33.997 32.500 -0.151 0.000 1.131 20 K HN 0.723 8.642 8.250 -0.376 0.105 0.427 21 P HA -0.030 nan 4.420 nan 0.000 0.271 21 P C -1.222 176.036 177.300 -0.069 0.000 1.233 21 P CA -0.110 62.974 63.100 -0.027 0.000 0.764 21 P CB -0.060 31.682 31.700 0.070 0.000 0.825 22 D N 6.143 126.479 120.400 -0.106 0.000 2.398 22 D HA -0.049 nan 4.640 nan 0.000 0.264 22 D C 0.284 176.593 176.300 0.015 0.000 1.263 22 D CA -0.915 53.033 54.000 -0.087 0.000 1.037 22 D CB 0.701 41.434 40.800 -0.111 0.000 1.101 22 D HN -0.202 8.087 8.370 -0.135 0.000 0.551 23 R N -4.253 116.274 120.500 0.044 0.000 2.241 23 R HA -0.154 nan 4.340 nan 0.000 0.224 23 R C -0.004 176.358 176.300 0.104 0.000 1.101 23 R CA 1.363 57.510 56.100 0.078 0.000 0.995 23 R CB -0.157 30.202 30.300 0.100 0.000 0.870 23 R HN 0.420 8.710 8.270 0.033 0.000 0.463 24 T N -1.563 113.067 114.554 0.126 0.000 2.923 24 T HA 0.007 nan 4.350 nan 0.000 0.180 24 T C -0.113 174.701 174.700 0.191 0.000 0.706 24 T CA 1.062 63.257 62.100 0.158 0.000 2.161 24 T CB 0.180 69.149 68.868 0.170 0.000 2.518 24 T HN -0.344 8.354 8.240 0.125 -0.382 0.399 25 H N 0.226 119.345 119.070 0.081 0.000 3.329 25 H HA 0.227 nan 4.556 nan 0.000 0.234 25 H C -1.182 174.188 175.328 0.069 0.000 0.957 25 H CA -0.158 55.934 56.048 0.073 0.000 1.066 25 H CB 1.211 31.020 29.762 0.078 0.000 1.435 25 H HN -0.139 8.281 8.280 0.220 -0.008 0.513 26 T N 0.759 115.366 114.554 0.088 0.000 2.723 26 T HA -0.133 nan 4.350 nan 0.000 0.260 26 T C 0.121 174.706 174.700 -0.191 0.000 1.019 26 T CA 0.586 62.699 62.100 0.022 0.000 1.155 26 T CB -0.105 68.892 68.868 0.216 0.000 1.024 26 T HN -0.369 7.944 8.240 0.175 0.032 0.491 27 G N 3.178 111.771 108.800 -0.345 0.000 2.442 27 G HA2 0.275 nan 3.960 nan 0.000 0.249 27 G HA3 0.275 nan 3.960 nan 0.000 0.249 27 G C -1.530 172.932 174.900 -0.731 0.000 1.263 27 G CA -0.267 44.301 45.100 -0.888 0.000 0.846 27 G HN -0.002 8.160 8.290 -0.213 0.000 0.555 28 T N -0.282 113.790 114.554 -0.803 0.000 2.900 28 T HA 0.703 nan 4.350 nan 0.000 0.295 28 T C -1.419 172.998 174.700 -0.472 0.000 1.044 28 T CA -2.038 59.736 62.100 -0.543 0.000 0.995 28 T CB 3.055 71.598 68.868 -0.542 0.000 1.072 28 T HN 0.241 7.925 8.240 -0.928 0.000 0.473 29 Y N 2.103 122.242 120.300 -0.268 0.000 2.330 29 Y HA 0.506 nan 4.550 nan 0.000 0.336 29 Y C -1.523 174.307 175.900 -0.117 0.000 1.036 29 Y CA -0.975 57.032 58.100 -0.155 0.000 1.125 29 Y CB 1.783 40.172 38.460 -0.118 0.000 1.194 29 Y HN 0.282 8.582 8.280 0.033 0.000 0.469 30 S N 0.976 116.674 115.700 -0.003 0.000 2.570 30 S HA 0.780 nan 4.470 nan 0.000 0.286 30 S C -1.733 172.823 174.600 -0.072 0.000 1.099 30 S CA -1.862 56.327 58.200 -0.018 0.000 0.913 30 S CB 2.524 65.703 63.200 -0.036 0.000 1.085 30 S HN 0.279 8.671 8.310 -0.035 -0.103 0.480 31 I N 3.477 124.026 120.570 -0.036 0.000 2.689 31 I HA 0.347 nan 4.170 nan 0.000 0.299 31 I C -2.443 173.737 176.117 0.105 0.000 1.059 31 I CA -2.214 59.059 61.300 -0.046 0.000 1.055 31 I CB 4.299 42.207 38.000 -0.154 0.000 1.243 31 I HN 0.696 8.910 8.210 0.006 0.000 0.425 32 F N 6.402 126.338 119.950 -0.023 0.000 2.460 32 F HA 0.587 nan 4.527 nan 0.000 0.341 32 F C -0.957 174.881 175.800 0.062 0.000 1.130 32 F CA -2.007 56.012 58.000 0.031 0.000 0.962 32 F CB 1.483 40.506 39.000 0.037 0.000 1.171 32 F HN -0.208 8.191 8.300 0.166 0.000 0.436 33 G N 8.818 117.360 108.800 -0.428 0.000 3.421 33 G HA2 -0.319 nan 3.960 nan 0.000 0.686 33 G HA3 -0.319 nan 3.960 nan 0.000 0.686 33 G C -2.537 172.382 174.900 0.031 0.000 1.056 33 G CA -0.085 44.818 45.100 -0.329 0.000 0.891 33 G HN 0.612 8.741 8.290 -0.268 0.000 0.514 34 H N 2.329 121.415 119.070 0.026 0.000 3.094 34 H HA 0.139 nan 4.556 nan 0.000 0.335 34 H C -2.844 172.583 175.328 0.165 0.000 1.254 34 H CA -0.037 56.077 56.048 0.110 0.000 1.240 34 H CB 3.705 33.528 29.762 0.102 0.000 1.936 34 H HN -0.095 8.276 8.280 0.152 0.000 0.536 35 Q N 5.157 124.771 119.800 -0.310 0.000 2.347 35 Q HA 0.777 nan 4.340 nan 0.000 0.271 35 Q C -1.975 173.837 176.000 -0.313 0.000 1.064 35 Q CA -1.894 53.757 55.803 -0.253 0.000 0.800 35 Q CB 3.213 31.811 28.738 -0.235 0.000 1.304 35 Q HN 0.154 8.029 8.270 -0.657 0.000 0.438 36 M N 2.139 121.610 119.600 -0.215 0.000 2.484 36 M HA 0.451 nan 4.480 nan 0.000 0.289 36 M C -2.689 173.375 176.300 -0.395 0.000 1.206 36 M CA -0.576 54.580 55.300 -0.240 0.000 0.892 36 M CB 4.174 36.761 32.600 -0.021 0.000 1.712 36 M HN 0.949 8.991 8.290 -0.234 0.108 0.462 37 R N 0.213 120.360 120.500 -0.589 0.000 2.854 37 R HA 0.887 nan 4.340 nan 0.000 0.271 37 R C -1.242 174.556 176.300 -0.836 0.000 0.994 37 R CA -1.230 54.555 56.100 -0.524 0.000 0.945 37 R CB 3.702 33.823 30.300 -0.298 0.000 1.194 37 R HN 0.070 7.945 8.270 -0.658 0.000 0.476 38 F N -0.968 118.985 119.950 0.005 0.000 2.588 38 F HA 0.109 nan 4.527 nan 0.000 0.314 38 F C -1.840 174.028 175.800 0.113 0.000 1.134 38 F CA -0.715 57.332 58.000 0.078 0.000 0.961 38 F CB 4.844 43.926 39.000 0.136 0.000 1.239 38 F HN 0.568 8.908 8.300 0.066 0.000 0.448 39 D N 4.264 124.809 120.400 0.240 0.000 2.467 39 D HA 0.391 nan 4.640 nan 0.000 0.220 39 D C 0.651 177.085 176.300 0.224 0.000 1.103 39 D CA -0.867 53.248 54.000 0.193 0.000 0.886 39 D CB -0.175 40.700 40.800 0.125 0.000 1.025 39 D HN 0.314 8.819 8.370 0.225 0.000 0.514 40 L N 3.188 124.575 121.223 0.273 0.000 2.549 40 L HA -0.167 nan 4.340 nan 0.000 0.229 40 L C 1.150 178.196 176.870 0.292 0.000 1.158 40 L CA 1.643 56.684 54.840 0.334 0.000 0.842 40 L CB -1.053 41.298 42.059 0.486 0.000 0.952 40 L HN 0.056 8.452 8.230 0.277 0.000 0.452 41 S N -0.990 114.825 115.700 0.192 0.000 2.387 41 S HA -0.144 nan 4.470 nan 0.000 0.226 41 S C 1.278 175.958 174.600 0.132 0.000 1.026 41 S CA 2.118 60.398 58.200 0.133 0.000 0.972 41 S CB 0.179 63.436 63.200 0.095 0.000 0.814 41 S HN -0.337 8.199 8.310 0.179 -0.118 0.477 42 K N 0.896 121.378 120.400 0.135 0.000 2.555 42 K HA -0.043 nan 4.320 nan 0.000 0.193 42 K C -0.605 176.080 176.600 0.142 0.000 1.032 42 K CA 0.135 56.496 56.287 0.123 0.000 1.004 42 K CB 0.172 32.738 32.500 0.111 0.000 0.804 42 K HN -0.325 7.926 8.250 0.142 0.085 0.496 43 G N -2.066 106.843 108.800 0.183 0.000 2.332 43 G HA2 -0.104 nan 3.960 nan 0.000 0.265 43 G HA3 -0.104 nan 3.960 nan 0.000 0.265 43 G C -2.761 172.288 174.900 0.249 0.000 1.329 43 G CA -0.507 44.708 45.100 0.191 0.000 0.949 43 G HN -1.003 7.253 8.290 0.216 0.164 0.476 44 F N 0.483 120.425 119.950 -0.012 0.000 2.507 44 F HA 0.553 nan 4.527 nan 0.000 0.325 44 F C -1.094 174.643 175.800 -0.105 0.000 1.116 44 F CA -4.121 53.816 58.000 -0.105 0.000 0.930 44 F CB 3.844 42.721 39.000 -0.206 0.000 1.146 44 F HN -0.486 7.942 8.300 0.212 0.000 0.447 45 P HA -0.009 nan 4.420 nan 0.000 0.269 45 P C -1.988 175.053 177.300 -0.433 0.000 1.601 45 P CA -0.091 62.692 63.100 -0.528 0.000 0.831 45 P CB -1.525 29.620 31.700 -0.925 0.000 1.688 46 L N -0.362 120.701 121.223 -0.267 0.000 2.331 46 L HA -0.098 nan 4.340 nan 0.000 0.278 46 L C -0.587 176.280 176.870 -0.006 0.000 1.106 46 L CA -0.701 54.034 54.840 -0.175 0.000 0.824 46 L CB 0.822 42.702 42.059 -0.298 0.000 1.142 46 L HN -0.524 7.527 8.230 -0.157 0.084 0.443 47 L N 1.332 122.529 121.223 -0.043 0.000 2.455 47 L HA -0.102 nan 4.340 nan 0.000 0.272 47 L C 0.884 177.845 176.870 0.151 0.000 1.174 47 L CA 0.362 55.194 54.840 -0.012 0.000 0.869 47 L CB -0.029 41.941 42.059 -0.148 0.000 1.130 47 L HN 0.318 8.472 8.230 -0.127 0.000 0.474 48 T N -0.143 114.478 114.554 0.112 0.000 3.060 48 T HA 0.163 nan 4.350 nan 0.000 0.249 48 T C 1.487 176.247 174.700 0.100 0.000 1.079 48 T CA 2.046 64.199 62.100 0.089 0.000 1.013 48 T CB 0.152 69.076 68.868 0.093 0.000 0.975 48 T HN 0.252 8.958 8.240 0.082 -0.417 0.518 49 T N -1.650 112.891 114.554 -0.021 0.000 3.129 49 T HA -0.049 nan 4.350 nan 0.000 0.251 49 T C -1.345 173.330 174.700 -0.042 0.000 1.117 49 T CA 1.526 63.498 62.100 -0.214 0.000 1.034 49 T CB -0.162 68.573 68.868 -0.222 0.000 0.968 49 T HN -0.533 7.826 8.240 -0.014 -0.128 0.526 50 K N -0.262 120.166 120.400 0.046 0.000 2.616 50 K HA 0.156 nan 4.320 nan 0.000 0.255 50 K C -2.632 174.026 176.600 0.096 0.000 0.995 50 K CA -0.668 55.669 56.287 0.082 0.000 0.860 50 K CB 2.526 35.057 32.500 0.052 0.000 1.264 50 K HN -0.804 7.423 8.250 0.049 0.052 0.451 51 K N 7.073 127.543 120.400 0.117 0.000 2.416 51 K HA -0.080 nan 4.320 nan 0.000 0.283 51 K C -0.364 176.318 176.600 0.137 0.000 1.037 51 K CA 0.535 56.923 56.287 0.168 0.000 0.995 51 K CB 0.543 33.115 32.500 0.120 0.000 0.938 51 K HN -0.210 8.109 8.250 0.115 0.000 0.475 52 V N 6.471 126.470 119.914 0.141 0.000 2.435 52 V HA 0.344 nan 4.120 nan 0.000 0.290 52 V C -1.495 174.513 176.094 -0.143 0.000 1.030 52 V CA -4.005 58.223 62.300 -0.119 0.000 0.881 52 V CB 0.092 31.762 31.823 -0.256 0.000 0.983 52 V HN 0.399 8.802 8.190 0.356 0.000 0.445 53 P HA 0.143 nan 4.420 nan 0.000 0.268 53 P C -0.070 177.141 177.300 -0.148 0.000 1.282 53 P CA -0.282 62.745 63.100 -0.122 0.000 0.880 53 P CB -0.033 31.636 31.700 -0.050 0.000 0.971 54 F N 7.571 127.355 119.950 -0.276 0.000 2.102 54 F HA -0.384 nan 4.527 nan 0.000 0.298 54 F C 1.248 176.953 175.800 -0.158 0.000 1.105 54 F CA 3.070 60.919 58.000 -0.252 0.000 1.239 54 F CB -0.019 38.825 39.000 -0.260 0.000 0.991 54 F HN -0.129 8.184 8.300 0.022 0.000 0.474 55 G N -1.741 107.049 108.800 -0.017 0.000 2.550 55 G HA2 -0.435 nan 3.960 nan 0.000 0.222 55 G HA3 -0.435 nan 3.960 nan 0.000 0.222 55 G C 1.055 175.886 174.900 -0.114 0.000 1.113 55 G CA 2.060 47.116 45.100 -0.074 0.000 0.748 55 G HN 0.183 8.525 8.290 0.087 0.000 0.585 56 L N 0.292 121.454 121.223 -0.101 0.000 2.127 56 L HA 0.012 nan 4.340 nan 0.000 0.203 56 L C 1.509 178.331 176.870 -0.080 0.000 1.080 56 L CA 2.727 57.532 54.840 -0.058 0.000 0.768 56 L CB 0.306 42.379 42.059 0.024 0.000 0.924 56 L HN -0.529 7.472 8.230 -0.109 0.164 0.444 57 I N -1.601 118.879 120.570 -0.150 0.000 2.761 57 I HA -0.349 nan 4.170 nan 0.000 0.261 57 I C 1.892 177.874 176.117 -0.224 0.000 1.198 57 I CA 1.382 62.603 61.300 -0.133 0.000 1.482 57 I CB -0.811 37.082 38.000 -0.179 0.000 1.100 57 I HN -0.552 7.529 8.210 -0.216 0.000 0.445 58 K N 0.092 120.268 120.400 -0.373 0.000 2.116 58 K HA -0.252 nan 4.320 nan 0.000 0.203 58 K C 2.049 178.539 176.600 -0.184 0.000 1.052 58 K CA 3.602 59.667 56.287 -0.369 0.000 0.952 58 K CB -0.375 31.786 32.500 -0.566 0.000 0.729 58 K HN 0.010 8.001 8.250 -0.432 0.000 0.446 59 S N 0.944 116.555 115.700 -0.149 0.000 2.345 59 S HA -0.325 nan 4.470 nan 0.000 0.220 59 S C 1.715 176.260 174.600 -0.092 0.000 1.031 59 S CA 3.612 61.761 58.200 -0.086 0.000 0.996 59 S CB -0.373 62.748 63.200 -0.133 0.000 0.882 59 S HN -0.536 7.673 8.310 -0.168 0.000 0.445 60 E N 2.628 122.737 120.200 -0.153 0.000 2.097 60 E HA -0.344 nan 4.350 nan 0.000 0.196 60 E C 2.174 178.592 176.600 -0.303 0.000 1.000 60 E CA 2.847 59.096 56.400 -0.252 0.000 0.804 60 E CB -0.064 29.542 29.700 -0.156 0.000 0.740 60 E HN -0.796 7.486 8.360 -0.131 0.000 0.454 61 L N -0.243 120.907 121.223 -0.121 0.000 1.994 61 L HA -0.303 nan 4.340 nan 0.000 0.208 61 L C 1.849 178.782 176.870 0.105 0.000 1.071 61 L CA 2.985 57.873 54.840 0.079 0.000 0.745 61 L CB -0.236 41.844 42.059 0.035 0.000 0.892 61 L HN -0.630 7.444 8.230 -0.112 0.089 0.431 62 L N -2.381 118.848 121.223 0.011 0.000 2.079 62 L HA -0.454 nan 4.340 nan 0.000 0.210 62 L C 2.276 179.065 176.870 -0.135 0.000 1.081 62 L CA 3.252 58.122 54.840 0.049 0.000 0.752 62 L CB -0.756 41.338 42.059 0.059 0.000 0.896 62 L HN -0.086 8.122 8.230 -0.037 0.000 0.433 63 W N 0.176 120.994 121.300 -0.803 0.000 2.402 63 W HA -0.384 nan 4.660 nan 0.000 0.286 63 W C 1.284 177.555 176.519 -0.413 0.000 1.221 63 W CA 3.843 60.520 57.345 -1.112 0.000 1.257 63 W CB -0.079 28.637 29.460 -1.241 0.000 1.120 63 W HN -0.253 7.710 8.180 -0.343 0.011 0.551 64 F N -1.245 118.577 119.950 -0.213 0.000 2.075 64 F HA -0.384 nan 4.527 nan 0.000 0.297 64 F C 2.422 178.222 175.800 -0.000 0.000 1.113 64 F CA 2.854 60.652 58.000 -0.337 0.000 1.218 64 F CB -0.703 38.149 39.000 -0.247 0.000 0.984 64 F HN -0.030 8.114 8.300 -0.121 0.084 0.472 65 L N -2.543 118.937 121.223 0.428 0.000 2.450 65 L HA -0.356 nan 4.340 nan 0.000 0.224 65 L C 1.684 178.841 176.870 0.479 0.000 1.149 65 L CA 2.437 57.589 54.840 0.520 0.000 0.816 65 L CB -0.555 41.759 42.059 0.424 0.000 0.932 65 L HN 0.337 8.623 8.230 0.383 0.174 0.449 66 H N -3.052 116.075 119.070 0.095 0.000 2.526 66 H HA 0.054 nan 4.556 nan 0.000 0.274 66 H C 0.856 176.138 175.328 -0.077 0.000 0.999 66 H CA -0.451 55.605 56.048 0.013 0.000 1.157 66 H CB -0.756 28.949 29.762 -0.094 0.000 1.407 66 H HN -0.559 7.660 8.280 0.231 0.200 0.568 67 G N -0.024 108.777 108.800 0.003 0.000 2.269 67 G HA2 -0.466 nan 3.960 nan 0.000 0.277 67 G HA3 -0.466 nan 3.960 nan 0.000 0.277 67 G C -0.646 174.148 174.900 -0.175 0.000 1.008 67 G CA 0.982 46.036 45.100 -0.077 0.000 0.774 67 G HN -0.145 8.118 8.290 0.084 0.077 0.511 68 D N 0.396 120.601 120.400 -0.326 0.000 2.256 68 D HA 0.156 nan 4.640 nan 0.000 0.250 68 D C -0.346 175.633 176.300 -0.535 0.000 1.093 68 D CA -0.161 53.642 54.000 -0.328 0.000 0.882 68 D CB 2.103 42.763 40.800 -0.234 0.000 1.185 68 D HN -0.755 7.343 8.370 -0.422 0.019 0.437 69 T N -2.514 111.930 114.554 -0.183 0.000 3.018 69 T HA 0.041 nan 4.350 nan 0.000 0.246 69 T C 0.689 175.564 174.700 0.293 0.000 1.026 69 T CA -0.330 61.714 62.100 -0.095 0.000 1.081 69 T CB 0.466 69.287 68.868 -0.077 0.000 0.970 69 T HN 0.151 8.351 8.240 -0.067 0.000 0.475 70 N N 1.845 120.715 118.700 0.283 0.000 2.411 70 N HA -0.123 nan 4.740 nan 0.000 0.265 70 N C 1.413 177.162 175.510 0.398 0.000 1.266 70 N CA 0.675 53.911 53.050 0.310 0.000 0.889 70 N CB 0.375 38.995 38.487 0.221 0.000 1.069 70 N HN -0.486 8.003 8.380 0.182 0.000 0.476 71 I N 7.805 128.540 120.570 0.275 0.000 2.761 71 I HA -0.440 nan 4.170 nan 0.000 0.266 71 I C 0.842 176.959 176.117 0.001 0.000 1.239 71 I CA 1.378 62.749 61.300 0.119 0.000 1.451 71 I CB -0.977 37.141 38.000 0.196 0.000 1.096 71 I HN 0.855 9.141 8.210 0.288 0.097 0.465 72 R N -0.223 120.307 120.500 0.051 0.000 2.082 72 R HA -0.423 nan 4.340 nan 0.000 0.234 72 R C 1.964 178.262 176.300 -0.003 0.000 1.136 72 R CA 3.784 59.883 56.100 -0.001 0.000 0.935 72 R CB -0.397 29.922 30.300 0.032 0.000 0.842 72 R HN -0.115 8.535 8.270 0.112 -0.312 0.430 73 F N -0.586 119.315 119.950 -0.082 0.000 2.063 73 F HA -0.410 nan 4.527 nan 0.000 0.296 73 F C 1.699 177.375 175.800 -0.206 0.000 1.093 73 F CA 3.587 61.522 58.000 -0.109 0.000 1.229 73 F CB -0.252 38.700 39.000 -0.081 0.000 0.971 73 F HN -0.779 7.676 8.300 0.258 0.000 0.491 74 L N -3.164 117.974 121.223 -0.142 0.000 2.042 74 L HA -0.336 nan 4.340 nan 0.000 0.210 74 L C 2.216 178.929 176.870 -0.261 0.000 1.076 74 L CA 3.629 58.301 54.840 -0.280 0.000 0.749 74 L CB -0.598 41.169 42.059 -0.486 0.000 0.893 74 L HN -0.491 7.581 8.230 -0.222 0.024 0.432 75 L N -2.031 119.057 121.223 -0.226 0.000 2.083 75 L HA -0.388 nan 4.340 nan 0.000 0.209 75 L C 2.678 179.456 176.870 -0.153 0.000 1.083 75 L CA 3.121 57.848 54.840 -0.189 0.000 0.752 75 L CB -1.575 40.408 42.059 -0.126 0.000 0.899 75 L HN -0.129 7.895 8.230 -0.192 0.090 0.433 76 Q N -2.471 117.239 119.800 -0.149 0.000 2.084 76 Q HA -0.254 nan 4.340 nan 0.000 0.202 76 Q C 1.423 177.273 176.000 -0.249 0.000 0.978 76 Q CA 2.714 58.397 55.803 -0.200 0.000 0.844 76 Q CB -0.070 28.508 28.738 -0.267 0.000 0.898 76 Q HN -0.282 7.820 8.270 -0.141 0.084 0.426 77 H N -1.332 117.539 119.070 -0.332 0.000 2.499 77 H HA 0.269 nan 4.556 nan 0.000 0.262 77 H C -1.553 173.639 175.328 -0.227 0.000 1.363 77 H CA -1.987 53.901 56.048 -0.266 0.000 1.072 77 H CB -1.443 28.149 29.762 -0.282 0.000 1.602 77 H HN -0.586 7.567 8.280 0.035 0.148 0.526 78 R N -0.447 119.983 120.500 -0.116 0.000 1.869 78 R HA -0.340 nan 4.340 nan 0.000 0.198 78 R C -0.444 175.731 176.300 -0.209 0.000 0.622 78 R CA 0.894 56.906 56.100 -0.147 0.000 0.411 78 R CB -2.041 28.242 30.300 -0.027 0.000 1.485 78 R HN -0.369 7.726 8.270 -0.126 0.100 0.558 79 N N 0.187 118.626 118.700 -0.436 0.000 2.284 79 N HA 0.073 nan 4.740 nan 0.000 0.300 79 N C -0.851 174.248 175.510 -0.686 0.000 1.047 79 N CA -0.891 51.947 53.050 -0.353 0.000 0.821 79 N CB 1.898 40.250 38.487 -0.225 0.000 1.337 79 N HN -0.092 7.992 8.380 -0.485 0.005 0.482 80 H N 1.112 120.163 119.070 -0.032 0.000 2.885 80 H HA 0.265 nan 4.556 nan 0.000 0.254 80 H C 0.904 176.210 175.328 -0.036 0.000 1.185 80 H CA -0.574 55.452 56.048 -0.036 0.000 1.029 80 H CB 0.994 30.720 29.762 -0.060 0.000 1.743 80 H HN 0.563 8.810 8.280 -0.055 0.000 0.632 81 I N 0.974 121.550 120.570 0.009 0.000 2.423 81 I HA -0.431 nan 4.170 nan 0.000 0.254 81 I C -0.329 175.641 176.117 -0.245 0.000 1.151 81 I CA 4.859 66.094 61.300 -0.109 0.000 1.421 81 I CB 0.082 38.053 38.000 -0.049 0.000 1.079 81 I HN 0.062 8.681 8.210 -0.014 -0.417 0.431 82 W N -5.469 115.864 121.300 0.055 0.000 2.846 82 W HA 0.178 nan 4.660 nan 0.000 0.391 82 W C -0.713 175.973 176.519 0.277 0.000 1.011 82 W CA -1.159 56.322 57.345 0.227 0.000 1.832 82 W CB 0.039 29.608 29.460 0.181 0.000 1.151 82 W HN -0.363 7.921 8.180 0.212 0.023 0.582 83 D N 0.788 121.359 120.400 0.285 0.000 2.091 83 D HA -0.295 nan 4.640 nan 0.000 0.199 83 D C 1.980 178.485 176.300 0.341 0.000 0.980 83 D CA 3.122 57.319 54.000 0.329 0.000 0.831 83 D CB -0.796 40.154 40.800 0.249 0.000 0.987 83 D HN -0.612 7.866 8.370 0.181 0.000 0.460 84 E N 0.180 120.462 120.200 0.137 0.000 2.197 84 E HA -0.419 nan 4.350 nan 0.000 0.205 84 E C 2.222 178.989 176.600 0.278 0.000 1.029 84 E CA 2.784 59.267 56.400 0.137 0.000 0.828 84 E CB -0.461 29.116 29.700 -0.206 0.000 0.737 84 E HN 0.341 8.727 8.360 0.043 0.000 0.464 85 W N -1.590 119.939 121.300 0.381 0.000 2.354 85 W HA -0.320 nan 4.660 nan 0.000 0.315 85 W C 1.912 178.674 176.519 0.404 0.000 1.206 85 W CA 1.802 59.371 57.345 0.373 0.000 1.290 85 W CB -0.454 29.226 29.460 0.367 0.000 1.152 85 W HN -0.733 7.460 8.180 0.066 0.028 0.489 86 A N -1.275 121.980 122.820 0.726 0.000 1.978 86 A HA -0.352 nan 4.320 nan 0.000 0.220 86 A C 1.873 179.781 177.584 0.539 0.000 1.170 86 A CA 2.765 55.205 52.037 0.672 0.000 0.636 86 A CB -1.095 18.391 19.000 0.809 0.000 0.810 86 A HN -0.195 8.402 8.150 0.745 0.000 0.448 87 F N -0.637 119.451 119.950 0.230 0.000 2.075 87 F HA -0.448 nan 4.527 nan 0.000 0.297 87 F C 1.151 176.890 175.800 -0.101 0.000 1.113 87 F CA 3.766 61.666 58.000 -0.166 0.000 1.218 87 F CB 0.318 39.137 39.000 -0.302 0.000 0.984 87 F HN -0.375 8.318 8.300 0.672 0.010 0.472 88 E N -1.105 119.329 120.200 0.390 0.000 2.160 88 E HA -0.492 nan 4.350 nan 0.000 0.195 88 E C 2.349 179.051 176.600 0.170 0.000 0.991 88 E CA 3.334 59.903 56.400 0.282 0.000 0.810 88 E CB -0.562 29.404 29.700 0.443 0.000 0.742 88 E HN -0.332 8.325 8.360 0.598 0.062 0.466 89 K N -0.178 120.390 120.400 0.280 0.000 2.097 89 K HA -0.241 nan 4.320 nan 0.000 0.205 89 K C 1.958 178.788 176.600 0.383 0.000 1.050 89 K CA 2.145 58.617 56.287 0.309 0.000 0.938 89 K CB -0.425 32.301 32.500 0.378 0.000 0.718 89 K HN -0.492 7.888 8.250 0.373 0.094 0.442 90 W N -1.323 119.966 121.300 -0.018 0.000 2.444 90 W HA -0.217 nan 4.660 nan 0.000 0.308 90 W C 2.050 178.216 176.519 -0.589 0.000 1.183 90 W CA 2.098 59.189 57.345 -0.425 0.000 1.340 90 W CB 0.816 29.651 29.460 -1.040 0.000 1.138 90 W HN -0.061 8.046 8.180 0.237 0.216 0.510 91 V N 1.184 120.411 119.914 -1.146 0.000 2.626 91 V HA -0.322 nan 4.120 nan 0.000 0.252 91 V C 0.673 176.392 176.094 -0.624 0.000 1.067 91 V CA 2.756 64.172 62.300 -1.473 0.000 1.081 91 V CB -0.782 30.234 31.823 -1.345 0.000 0.686 91 V HN 0.200 7.743 8.190 -0.899 0.108 0.468 92 K N -1.546 118.676 120.400 -0.297 0.000 2.366 92 K HA -0.101 nan 4.320 nan 0.000 0.198 92 K C 0.052 176.621 176.600 -0.051 0.000 1.044 92 K CA 1.068 57.294 56.287 -0.101 0.000 0.973 92 K CB 0.097 32.598 32.500 0.001 0.000 0.767 92 K HN -0.310 7.765 8.250 -0.248 0.026 0.475 93 S N -0.113 115.568 115.700 -0.031 0.000 2.655 93 S HA 0.029 nan 4.470 nan 0.000 0.265 93 S C 1.210 175.789 174.600 -0.035 0.000 1.240 93 S CA -0.602 57.630 58.200 0.054 0.000 0.986 93 S CB 1.854 65.233 63.200 0.298 0.000 0.985 93 S HN -0.619 7.493 8.310 -0.096 0.140 0.562 94 D N -1.405 119.004 120.400 0.014 0.000 2.354 94 D HA -0.205 nan 4.640 nan 0.000 0.216 94 D C 0.360 176.632 176.300 -0.046 0.000 0.970 94 D CA 2.261 56.259 54.000 -0.004 0.000 0.905 94 D CB -0.836 39.987 40.800 0.038 0.000 0.903 94 D HN 0.333 8.731 8.370 0.047 0.000 0.508 95 E N -2.195 117.965 120.200 -0.066 0.000 2.251 95 E HA -0.084 nan 4.350 nan 0.000 0.194 95 E C -0.755 175.517 176.600 -0.547 0.000 0.964 95 E CA -0.665 55.666 56.400 -0.115 0.000 0.868 95 E CB 1.364 31.145 29.700 0.135 0.000 0.828 95 E HN -0.273 8.021 8.360 -0.015 0.057 0.481 96 Y N 0.962 120.679 120.300 -0.971 0.000 2.921 96 Y HA -0.413 nan 4.550 nan 0.000 0.366 96 Y C -0.972 174.269 175.900 -1.098 0.000 1.280 96 Y CA 1.316 58.645 58.100 -1.287 0.000 1.630 96 Y CB -0.778 36.990 38.460 -1.154 0.000 1.151 96 Y HN -0.782 7.156 8.280 -0.571 0.000 0.552 97 H N 7.242 125.984 119.070 -0.546 0.000 2.731 97 H HA 0.189 nan 4.556 nan 0.000 0.368 97 H C -0.896 174.040 175.328 -0.653 0.000 1.168 97 H CA -0.774 54.937 56.048 -0.561 0.000 1.181 97 H CB 3.139 32.782 29.762 -0.198 0.000 1.743 97 H HN 0.041 8.089 8.280 -0.387 0.000 0.547 98 G N 0.836 109.448 108.800 -0.314 0.000 2.669 98 G HA2 -0.221 nan 3.960 nan 0.000 0.250 98 G HA3 -0.221 nan 3.960 nan 0.000 0.250 98 G C -2.174 172.532 174.900 -0.325 0.000 1.247 98 G CA -0.629 44.334 45.100 -0.227 0.000 0.958 98 G HN -0.033 8.152 8.290 -0.175 0.000 0.559 99 P HA 0.296 nan 4.420 nan 0.000 0.293 99 P C -1.224 176.191 177.300 0.192 0.000 1.304 99 P CA -1.107 62.029 63.100 0.061 0.000 0.767 99 P CB 0.333 32.133 31.700 0.165 0.000 1.247 100 D N -0.704 119.848 120.400 0.252 0.000 2.736 100 D HA -0.128 nan 4.640 nan 0.000 0.228 100 D C 0.273 176.817 176.300 0.407 0.000 1.077 100 D CA 0.254 54.432 54.000 0.296 0.000 1.096 100 D CB -2.104 38.881 40.800 0.308 0.000 1.138 100 D HN 0.243 8.746 8.370 0.221 0.000 0.461 101 M N 0.303 120.141 119.600 0.397 0.000 2.460 101 M HA -0.113 nan 4.480 nan 0.000 0.263 101 M C 0.151 176.619 176.300 0.280 0.000 1.071 101 M CA -0.329 55.178 55.300 0.344 0.000 1.096 101 M CB -0.770 31.799 32.600 -0.053 0.000 1.408 101 M HN -0.116 8.410 8.290 0.453 0.035 0.463 102 T N 0.303 114.960 114.554 0.172 0.000 2.572 102 T HA -0.305 nan 4.350 nan 0.000 0.207 102 T C -0.232 174.453 174.700 -0.024 0.000 1.019 102 T CA 1.755 63.902 62.100 0.079 0.000 3.827 102 T CB -2.637 66.268 68.868 0.062 0.000 0.640 102 T HN 0.042 8.334 8.240 0.195 0.066 0.228 103 D N -0.484 119.914 120.400 -0.003 0.000 2.932 103 D HA -0.250 nan 4.640 nan 0.000 0.167 103 D C 0.724 176.790 176.300 -0.391 0.000 0.726 103 D CA 1.501 55.378 54.000 -0.206 0.000 0.857 103 D CB -0.479 40.160 40.800 -0.269 0.000 1.392 103 D HN 0.196 8.635 8.370 0.200 0.051 0.526 104 F N -1.441 118.292 119.950 -0.362 0.000 2.721 104 F HA -0.590 nan 4.527 nan 0.000 0.251 104 F C 1.336 176.838 175.800 -0.497 0.000 1.325 104 F CA 2.710 60.434 58.000 -0.459 0.000 1.733 104 F CB -2.690 35.933 39.000 -0.628 0.000 0.639 104 F HN 0.488 8.744 8.300 0.102 0.105 0.442 105 G N -0.648 107.678 108.800 -0.790 0.000 2.479 105 G HA2 -0.399 nan 3.960 nan 0.000 0.220 105 G HA3 -0.399 nan 3.960 nan 0.000 0.220 105 G C 1.192 175.936 174.900 -0.260 0.000 1.115 105 G CA 1.511 46.398 45.100 -0.355 0.000 0.757 105 G HN 0.338 7.798 8.290 -1.384 0.000 0.560 106 H N 2.178 121.000 119.070 -0.415 0.000 2.563 106 H HA -0.033 nan 4.556 nan 0.000 0.272 106 H C -0.319 174.896 175.328 -0.189 0.000 1.005 106 H CA 1.014 56.896 56.048 -0.277 0.000 1.171 106 H CB 0.294 29.878 29.762 -0.298 0.000 1.351 106 H HN 0.071 7.956 8.280 -0.430 0.137 0.602 107 R N -3.218 117.248 120.500 -0.056 0.000 2.638 107 R HA 0.352 nan 4.340 nan 0.000 0.261 107 R C -1.389 174.940 176.300 0.048 0.000 1.515 107 R CA -1.196 54.878 56.100 -0.043 0.000 1.623 107 R CB 0.063 30.261 30.300 -0.170 0.000 1.347 107 R HN -0.634 7.478 8.270 -0.138 0.075 0.705 108 S N 0.192 115.952 115.700 0.100 0.000 3.526 108 S HA 0.235 nan 4.470 nan 0.000 0.222 108 S C 1.175 175.856 174.600 0.136 0.000 1.001 108 S CA 1.096 59.429 58.200 0.222 0.000 0.831 108 S CB 1.519 64.936 63.200 0.363 0.000 0.941 108 S HN -0.283 8.049 8.310 0.037 0.000 0.585 109 Q N 1.660 121.511 119.800 0.084 0.000 2.248 109 Q HA -0.253 nan 4.340 nan 0.000 0.208 109 Q C 0.043 176.070 176.000 0.044 0.000 0.984 109 Q CA 2.252 58.086 55.803 0.051 0.000 0.875 109 Q CB 0.132 28.875 28.738 0.007 0.000 0.910 109 Q HN 0.212 8.522 8.270 0.068 0.000 0.433 110 K N -1.548 118.880 120.400 0.047 0.000 2.501 110 K HA 0.156 nan 4.320 nan 0.000 0.252 110 K C -2.113 174.527 176.600 0.067 0.000 0.934 110 K CA -0.150 56.167 56.287 0.051 0.000 0.797 110 K CB 1.973 34.498 32.500 0.040 0.000 1.270 110 K HN -0.544 7.715 8.250 0.043 0.017 0.431 111 D N 1.349 121.799 120.400 0.083 0.000 3.236 111 D HA 0.342 nan 4.640 nan 0.000 0.325 111 D C -1.945 174.421 176.300 0.109 0.000 1.352 111 D CA -0.497 53.567 54.000 0.107 0.000 0.979 111 D CB -0.515 40.405 40.800 0.200 0.000 1.410 111 D HN -0.233 8.183 8.370 0.077 0.000 0.588 112 P HA -0.221 nan 4.420 nan 0.000 0.295 112 P C -0.266 177.138 177.300 0.173 0.000 1.897 112 P CA 0.014 63.244 63.100 0.217 0.000 1.665 112 P CB 0.440 32.401 31.700 0.435 0.000 0.475 113 E N -1.760 118.519 120.200 0.131 0.000 2.403 113 E HA -0.062 nan 4.350 nan 0.000 0.187 113 E C 1.422 177.979 176.600 -0.072 0.000 1.073 113 E CA 0.718 57.126 56.400 0.014 0.000 0.888 113 E CB -1.187 28.491 29.700 -0.036 0.000 1.035 113 E HN 0.492 8.934 8.360 0.137 0.000 0.471 114 F N 1.175 121.139 119.950 0.023 0.000 2.085 114 F HA -0.493 nan 4.527 nan 0.000 0.299 114 F C 1.419 177.202 175.800 -0.029 0.000 1.096 114 F CA 3.936 61.973 58.000 0.062 0.000 1.227 114 F CB -0.434 38.646 39.000 0.133 0.000 0.983 114 F HN -0.143 8.283 8.300 0.386 0.106 0.482 115 A N -1.921 120.770 122.820 -0.214 0.000 2.054 115 A HA -0.389 nan 4.320 nan 0.000 0.223 115 A C 1.204 178.467 177.584 -0.535 0.000 1.169 115 A CA 2.579 54.131 52.037 -0.807 0.000 0.655 115 A CB -1.205 17.422 19.000 -0.623 0.000 0.812 115 A HN 0.133 8.253 8.150 -0.050 0.000 0.462 116 A N -3.746 118.895 122.820 -0.298 0.000 1.930 116 A HA -0.065 nan 4.320 nan 0.000 0.215 116 A C 2.023 179.495 177.584 -0.186 0.000 1.176 116 A CA 2.426 54.346 52.037 -0.195 0.000 0.632 116 A CB 0.444 19.361 19.000 -0.139 0.000 0.819 116 A HN -0.243 7.730 8.150 -0.269 0.016 0.445 117 V N -3.270 116.462 119.914 -0.304 0.000 2.599 117 V HA -0.060 nan 4.120 nan 0.000 0.245 117 V C 1.264 177.362 176.094 0.008 0.000 1.046 117 V CA 2.641 64.812 62.300 -0.214 0.000 1.065 117 V CB -1.181 30.415 31.823 -0.378 0.000 0.703 117 V HN -0.107 7.727 8.190 -0.461 0.080 0.464 118 Y N 1.919 122.162 120.300 -0.095 0.000 2.133 118 Y HA -0.323 nan 4.550 nan 0.000 0.287 118 Y C 1.020 177.093 175.900 0.289 0.000 1.134 118 Y CA 2.909 61.209 58.100 0.334 0.000 1.133 118 Y CB -0.505 38.351 38.460 0.661 0.000 0.987 118 Y HN 0.477 8.456 8.280 -0.330 0.103 0.502 119 H N -3.063 115.808 119.070 -0.331 0.000 2.389 119 H HA -0.162 nan 4.556 nan 0.000 0.299 119 H C 2.683 177.885 175.328 -0.211 0.000 1.081 119 H CA 2.287 58.046 56.048 -0.481 0.000 1.345 119 H CB -0.672 28.880 29.762 -0.351 0.000 1.393 119 H HN -0.636 7.453 8.280 -0.145 0.104 0.520 120 E N -0.724 119.500 120.200 0.040 0.000 2.077 120 E HA -0.327 nan 4.350 nan 0.000 0.193 120 E C 2.626 179.315 176.600 0.149 0.000 0.989 120 E CA 3.149 59.585 56.400 0.060 0.000 0.800 120 E CB -0.400 29.325 29.700 0.041 0.000 0.746 120 E HN -0.268 7.988 8.360 0.009 0.109 0.452 121 E N -0.226 120.129 120.200 0.259 0.000 2.070 121 E HA -0.309 nan 4.350 nan 0.000 0.197 121 E C 2.454 179.407 176.600 0.588 0.000 1.004 121 E CA 2.503 59.177 56.400 0.456 0.000 0.805 121 E CB -0.501 29.569 29.700 0.617 0.000 0.744 121 E HN -0.342 8.047 8.360 0.232 0.111 0.451 122 M N -0.947 118.900 119.600 0.411 0.000 2.059 122 M HA -0.321 nan 4.480 nan 0.000 0.259 122 M C 1.864 178.257 176.300 0.155 0.000 1.072 122 M CA 2.235 57.669 55.300 0.223 0.000 1.117 122 M CB -0.632 31.711 32.600 -0.429 0.000 1.320 122 M HN 0.047 8.483 8.290 0.253 0.006 0.408 123 A N -0.900 121.920 122.820 -0.000 0.000 1.908 123 A HA -0.432 nan 4.320 nan 0.000 0.218 123 A C 2.051 179.637 177.584 0.005 0.000 1.181 123 A CA 3.440 55.451 52.037 -0.044 0.000 0.627 123 A CB -0.991 17.973 19.000 -0.060 0.000 0.818 123 A HN 0.471 8.600 8.150 -0.035 0.000 0.445 124 K N -2.404 118.046 120.400 0.085 0.000 2.211 124 K HA -0.314 nan 4.320 nan 0.000 0.204 124 K C 2.323 178.920 176.600 -0.006 0.000 1.047 124 K CA 3.017 59.346 56.287 0.069 0.000 0.935 124 K CB -0.098 32.494 32.500 0.153 0.000 0.728 124 K HN 0.055 8.377 8.250 0.133 0.008 0.452 125 F N 0.684 120.553 119.950 -0.135 0.000 2.437 125 F HA 0.019 nan 4.527 nan 0.000 0.288 125 F C 0.333 175.928 175.800 -0.342 0.000 1.085 125 F CA 2.152 59.894 58.000 -0.430 0.000 1.430 125 F CB 1.070 39.852 39.000 -0.363 0.000 1.120 125 F HN -0.382 7.930 8.300 0.272 0.152 0.556 126 D N 1.054 121.187 120.400 -0.445 0.000 2.219 126 D HA -0.300 nan 4.640 nan 0.000 0.205 126 D C 2.281 178.393 176.300 -0.313 0.000 0.970 126 D CA 4.237 57.982 54.000 -0.425 0.000 0.851 126 D CB -0.482 40.220 40.800 -0.163 0.000 0.943 126 D HN 0.303 8.538 8.370 -0.097 0.076 0.488 127 D N -0.220 120.042 120.400 -0.230 0.000 2.137 127 D HA -0.074 nan 4.640 nan 0.000 0.202 127 D C 1.887 178.108 176.300 -0.131 0.000 0.970 127 D CA 3.126 57.052 54.000 -0.123 0.000 0.837 127 D CB 0.463 41.207 40.800 -0.094 0.000 0.981 127 D HN 0.200 8.413 8.370 -0.211 0.030 0.475 128 R N 0.557 120.863 120.500 -0.323 0.000 2.080 128 R HA -0.355 nan 4.340 nan 0.000 0.236 128 R C 2.345 178.362 176.300 -0.472 0.000 1.137 128 R CA 3.708 59.538 56.100 -0.451 0.000 0.943 128 R CB -0.058 29.708 30.300 -0.890 0.000 0.846 128 R HN -0.563 7.394 8.270 -0.344 0.107 0.431 129 V N -0.015 119.505 119.914 -0.657 0.000 2.392 129 V HA -0.354 nan 4.120 nan 0.000 0.249 129 V C 1.922 177.878 176.094 -0.231 0.000 1.059 129 V CA 4.232 66.272 62.300 -0.433 0.000 1.051 129 V CB -0.724 30.778 31.823 -0.536 0.000 0.658 129 V HN 0.118 7.777 8.190 -0.886 0.000 0.455 130 L N -2.917 118.172 121.223 -0.224 0.000 2.376 130 L HA -0.262 nan 4.340 nan 0.000 0.219 130 L C 0.685 177.276 176.870 -0.465 0.000 1.133 130 L CA 2.470 57.157 54.840 -0.255 0.000 0.816 130 L CB 0.067 42.023 42.059 -0.171 0.000 0.933 130 L HN -0.404 7.668 8.230 -0.249 0.009 0.449 131 H N -4.292 114.717 119.070 -0.101 0.000 2.926 131 H HA 0.221 nan 4.556 nan 0.000 0.249 131 H C -0.835 174.489 175.328 -0.007 0.000 0.963 131 H CA 0.785 56.803 56.048 -0.050 0.000 1.158 131 H CB 2.512 32.243 29.762 -0.051 0.000 1.445 131 H HN 0.006 8.081 8.280 -0.036 0.183 0.452 132 D N 0.386 120.849 120.400 0.105 0.000 2.280 132 D HA 0.041 nan 4.640 nan 0.000 0.243 132 D C -0.016 176.375 176.300 0.152 0.000 1.129 132 D CA -0.245 53.849 54.000 0.157 0.000 0.848 132 D CB 1.036 41.993 40.800 0.262 0.000 1.107 132 D HN -0.113 8.282 8.370 0.041 0.000 0.471 133 D N 7.720 128.195 120.400 0.126 0.000 2.085 133 D HA -0.199 nan 4.640 nan 0.000 0.199 133 D C 1.281 177.664 176.300 0.139 0.000 0.981 133 D CA 3.037 57.102 54.000 0.108 0.000 0.834 133 D CB 0.160 41.006 40.800 0.076 0.000 0.992 133 D HN 0.092 8.530 8.370 0.113 0.000 0.457 134 A N -0.678 122.221 122.820 0.131 0.000 2.032 134 A HA -0.234 nan 4.320 nan 0.000 0.221 134 A C 2.320 179.998 177.584 0.157 0.000 1.165 134 A CA 2.690 54.792 52.037 0.110 0.000 0.645 134 A CB -0.751 18.295 19.000 0.077 0.000 0.807 134 A HN 0.092 8.313 8.150 0.118 0.000 0.453 135 F N -0.821 119.190 119.950 0.101 0.000 2.113 135 F HA -0.373 nan 4.527 nan 0.000 0.297 135 F C 0.860 176.744 175.800 0.140 0.000 1.103 135 F CA 1.844 59.933 58.000 0.148 0.000 1.248 135 F CB -0.002 39.048 39.000 0.084 0.000 0.999 135 F HN -0.446 8.295 8.300 0.333 -0.240 0.475 136 A N -0.736 122.301 122.820 0.363 0.000 1.859 136 A HA -0.485 nan 4.320 nan 0.000 0.217 136 A C 2.069 179.782 177.584 0.215 0.000 1.198 136 A CA 3.168 55.330 52.037 0.209 0.000 0.629 136 A CB -1.077 17.988 19.000 0.110 0.000 0.830 136 A HN -0.031 8.116 8.150 0.302 0.184 0.446 137 A N -3.230 119.689 122.820 0.165 0.000 2.032 137 A HA -0.258 nan 4.320 nan 0.000 0.221 137 A C 1.170 178.797 177.584 0.071 0.000 1.165 137 A CA 2.563 54.663 52.037 0.104 0.000 0.645 137 A CB -0.482 18.565 19.000 0.078 0.000 0.807 137 A HN 0.061 8.317 8.150 0.164 -0.008 0.453 138 K N -3.265 117.191 120.400 0.094 0.000 2.107 138 K HA -0.067 nan 4.320 nan 0.000 0.211 138 K C 1.898 178.447 176.600 -0.085 0.000 1.024 138 K CA 2.077 58.304 56.287 -0.100 0.000 0.953 138 K CB 0.968 33.314 32.500 -0.257 0.000 0.831 138 K HN -0.837 7.334 8.250 0.197 0.197 0.454 139 Y N -4.080 116.428 120.300 0.347 0.000 2.524 139 Y HA 0.102 nan 4.550 nan 0.000 0.270 139 Y C 1.902 178.057 175.900 0.426 0.000 1.094 139 Y CA 1.544 59.899 58.100 0.426 0.000 1.276 139 Y CB 1.300 40.148 38.460 0.647 0.000 1.130 139 Y HN -0.096 8.596 8.280 0.688 0.000 0.536 140 G N -0.646 108.449 108.800 0.491 0.000 2.625 140 G HA2 -0.355 nan 3.960 nan 0.000 0.214 140 G HA3 -0.355 nan 3.960 nan 0.000 0.214 140 G C 0.668 175.739 174.900 0.286 0.000 1.132 140 G CA 1.466 46.769 45.100 0.339 0.000 0.782 140 G HN -0.181 8.394 8.290 0.476 0.000 0.538 141 D N 1.886 122.430 120.400 0.241 0.000 2.218 141 D HA -0.189 nan 4.640 nan 0.000 0.204 141 D C 1.564 177.971 176.300 0.178 0.000 0.976 141 D CA 2.797 56.903 54.000 0.177 0.000 0.853 141 D CB 0.302 41.164 40.800 0.104 0.000 0.939 141 D HN -0.483 7.956 8.370 0.240 0.075 0.481 142 L N -4.187 117.165 121.223 0.215 0.000 5.419 142 L HA -0.584 nan 4.340 nan 0.000 0.453 142 L C 0.843 177.746 176.870 0.055 0.000 0.980 142 L CA 2.229 57.176 54.840 0.179 0.000 0.996 142 L CB -0.638 41.573 42.059 0.252 0.000 1.447 142 L HN -0.482 7.907 8.230 0.266 0.000 0.730 143 G N -3.190 105.615 108.800 0.009 0.000 3.594 143 G HA2 -0.431 nan 3.960 nan 0.000 0.285 143 G HA3 -0.431 nan 3.960 nan 0.000 0.285 143 G C -1.048 173.780 174.900 -0.120 0.000 1.551 143 G CA 0.251 45.315 45.100 -0.060 0.000 1.061 143 G HN -0.091 8.279 8.290 0.032 -0.061 0.624 144 L N 4.977 126.104 121.223 -0.159 0.000 2.287 144 L HA 0.521 nan 4.340 nan 0.000 0.280 144 L C -0.620 176.089 176.870 -0.268 0.000 1.055 144 L CA -0.832 53.874 54.840 -0.224 0.000 0.863 144 L CB -0.985 40.922 42.059 -0.252 0.000 1.245 144 L HN -0.337 7.809 8.230 -0.140 0.000 0.432 145 V N -1.572 118.154 119.914 -0.313 0.000 3.164 145 V HA 0.607 nan 4.120 nan 0.000 0.313 145 V C 0.292 176.092 176.094 -0.489 0.000 1.188 145 V CA -2.912 59.129 62.300 -0.432 0.000 1.058 145 V CB 2.080 33.630 31.823 -0.455 0.000 1.110 145 V HN 0.077 8.094 8.190 -0.288 0.000 0.453 146 Y N 0.940 120.917 120.300 -0.538 0.000 2.315 146 Y HA -0.312 nan 4.550 nan 0.000 0.288 146 Y C 2.037 177.436 175.900 -0.834 0.000 1.154 146 Y CA 3.937 61.477 58.100 -0.933 0.000 1.229 146 Y CB -0.682 36.778 38.460 -1.667 0.000 0.980 146 Y HN 0.653 8.490 8.280 -0.738 0.000 0.540 147 G N -2.551 105.982 108.800 -0.445 0.000 2.402 147 G HA2 -0.388 nan 3.960 nan 0.000 0.216 147 G HA3 -0.388 nan 3.960 nan 0.000 0.216 147 G C 0.902 175.724 174.900 -0.130 0.000 1.162 147 G CA 1.972 46.905 45.100 -0.279 0.000 0.777 147 G HN 0.500 8.515 8.290 -0.449 0.006 0.539 148 S N 2.036 117.631 115.700 -0.176 0.000 2.387 148 S HA -0.364 nan 4.470 nan 0.000 0.226 148 S C 2.137 176.729 174.600 -0.013 0.000 1.026 148 S CA 2.862 61.010 58.200 -0.086 0.000 0.972 148 S CB -0.333 62.799 63.200 -0.114 0.000 0.814 148 S HN -0.744 7.408 8.310 -0.262 0.000 0.477 149 Q N 2.339 122.109 119.800 -0.051 0.000 2.030 149 Q HA -0.305 nan 4.340 nan 0.000 0.204 149 Q C 2.272 178.522 176.000 0.417 0.000 0.986 149 Q CA 3.258 59.117 55.803 0.093 0.000 0.843 149 Q CB -0.058 28.698 28.738 0.030 0.000 0.904 149 Q HN -0.054 8.117 8.270 -0.166 0.000 0.420 150 W N -4.184 117.198 121.300 0.136 0.000 2.407 150 W HA -0.142 nan 4.660 nan 0.000 0.305 150 W C 2.175 178.758 176.519 0.108 0.000 1.196 150 W CA 1.054 58.486 57.345 0.144 0.000 1.311 150 W CB -0.051 29.497 29.460 0.147 0.000 1.135 150 W HN 0.077 8.453 8.180 0.327 0.000 0.514 151 R N -4.199 116.479 120.500 0.298 0.000 2.334 151 R HA 0.089 nan 4.340 nan 0.000 0.216 151 R C -0.083 176.255 176.300 0.063 0.000 0.905 151 R CA -0.682 55.492 56.100 0.123 0.000 1.064 151 R CB 0.023 30.353 30.300 0.050 0.000 1.046 151 R HN -0.543 7.898 8.270 0.286 0.000 0.508 152 A N -1.477 121.402 122.820 0.099 0.000 3.318 152 A HA 0.102 nan 4.320 nan 0.000 0.209 152 A C -2.028 175.591 177.584 0.057 0.000 1.102 152 A CA -0.225 51.833 52.037 0.035 0.000 1.128 152 A CB 0.224 19.216 19.000 -0.014 0.000 1.310 152 A HN -0.220 8.025 8.150 0.159 0.000 0.726 153 W N 0.716 121.984 121.300 -0.053 0.000 2.343 153 W HA -0.312 nan 4.660 nan 0.000 0.337 153 W C -1.602 174.834 176.519 -0.138 0.000 1.320 153 W CA 1.320 58.647 57.345 -0.030 0.000 1.290 153 W CB 0.673 30.127 29.460 -0.011 0.000 1.206 153 W HN 0.244 8.612 8.180 0.313 0.000 0.565 154 H N 6.684 125.648 119.070 -0.176 0.000 2.878 154 H HA -0.062 nan 4.556 nan 0.000 0.290 154 H C -0.370 175.030 175.328 0.120 0.000 1.065 154 H CA 1.182 57.193 56.048 -0.062 0.000 1.477 154 H CB 0.278 29.931 29.762 -0.181 0.000 1.484 154 H HN 0.169 8.246 8.280 -0.339 0.000 0.504 155 T N 0.905 115.542 114.554 0.138 0.000 2.909 155 T HA 0.249 nan 4.350 nan 0.000 0.289 155 T C 0.989 175.769 174.700 0.134 0.000 1.005 155 T CA -1.358 60.844 62.100 0.169 0.000 1.084 155 T CB 1.502 70.426 68.868 0.093 0.000 0.975 155 T HN -0.075 8.124 8.240 -0.067 0.000 0.509 156 S N 1.506 117.276 115.700 0.115 0.000 2.559 156 S HA -0.258 nan 4.470 nan 0.000 0.250 156 S C 0.361 174.994 174.600 0.056 0.000 0.977 156 S CA 2.320 60.566 58.200 0.077 0.000 0.958 156 S CB 0.184 63.425 63.200 0.067 0.000 0.751 156 S HN 0.442 8.835 8.310 0.138 0.000 0.534 157 K N -0.558 119.874 120.400 0.053 0.000 3.350 157 K HA 0.098 nan 4.320 nan 0.000 0.181 157 K C -0.879 175.744 176.600 0.038 0.000 1.064 157 K CA -0.908 55.401 56.287 0.037 0.000 0.839 157 K CB -0.321 32.194 32.500 0.026 0.000 0.819 157 K HN -0.733 7.460 8.250 0.061 0.094 0.523 158 G N 1.052 109.887 108.800 0.059 0.000 2.200 158 G HA2 -0.454 nan 3.960 nan 0.000 0.267 158 G HA3 -0.454 nan 3.960 nan 0.000 0.267 158 G C -0.641 174.291 174.900 0.054 0.000 0.993 158 G CA 1.333 46.478 45.100 0.075 0.000 0.701 158 G HN 0.120 8.378 8.290 0.072 0.075 0.524 159 D N 0.633 121.033 120.400 0.001 0.000 2.463 159 D HA 0.326 nan 4.640 nan 0.000 0.247 159 D C -0.930 175.236 176.300 -0.223 0.000 1.240 159 D CA -0.361 53.602 54.000 -0.061 0.000 1.151 159 D CB 1.926 42.707 40.800 -0.031 0.000 1.180 159 D HN -0.104 8.245 8.370 0.017 0.032 0.532 160 T N 0.309 114.759 114.554 -0.173 0.000 4.266 160 T HA 0.153 nan 4.350 nan 0.000 0.368 160 T C -1.252 173.410 174.700 -0.063 0.000 0.992 160 T CA 0.184 62.167 62.100 -0.196 0.000 1.044 160 T CB 1.858 70.618 68.868 -0.179 0.000 1.150 160 T HN -0.028 8.157 8.240 -0.092 0.000 0.470 161 I N 6.648 127.224 120.570 0.011 0.000 2.307 161 I HA 0.073 nan 4.170 nan 0.000 0.289 161 I C -1.864 174.282 176.117 0.048 0.000 1.021 161 I CA -0.563 60.753 61.300 0.028 0.000 1.224 161 I CB 2.147 40.167 38.000 0.033 0.000 1.376 161 I HN 0.808 8.984 8.210 0.054 0.066 0.470 162 D N 8.814 129.217 120.400 0.004 0.000 2.619 162 D HA 0.036 nan 4.640 nan 0.000 0.224 162 D C 0.321 176.628 176.300 0.012 0.000 1.133 162 D CA -1.709 52.293 54.000 0.003 0.000 1.017 162 D CB -0.665 40.101 40.800 -0.057 0.000 1.077 162 D HN 0.418 8.778 8.370 -0.018 0.000 0.503 163 Q N 4.165 123.986 119.800 0.036 0.000 2.096 163 Q HA -0.422 nan 4.340 nan 0.000 0.208 163 Q C 1.817 177.821 176.000 0.006 0.000 0.993 163 Q CA 3.452 59.252 55.803 -0.005 0.000 0.862 163 Q CB 0.118 28.851 28.738 -0.007 0.000 0.915 163 Q HN -0.138 8.134 8.270 0.085 0.049 0.416 164 L N -1.415 119.834 121.223 0.043 0.000 1.976 164 L HA -0.322 nan 4.340 nan 0.000 0.209 164 L C 1.721 178.660 176.870 0.115 0.000 1.071 164 L CA 3.191 58.072 54.840 0.068 0.000 0.746 164 L CB -0.568 41.564 42.059 0.121 0.000 0.890 164 L HN -0.001 8.278 8.230 0.082 0.000 0.432 165 G N -2.093 106.769 108.800 0.102 0.000 2.599 165 G HA2 -0.541 nan 3.960 nan 0.000 0.219 165 G HA3 -0.541 nan 3.960 nan 0.000 0.219 165 G C 1.148 176.088 174.900 0.066 0.000 1.193 165 G CA 2.543 47.700 45.100 0.095 0.000 0.778 165 G HN -0.123 8.461 8.290 0.059 -0.258 0.589 166 D N 0.809 121.222 120.400 0.022 0.000 2.149 166 D HA -0.257 nan 4.640 nan 0.000 0.198 166 D C 2.549 178.857 176.300 0.012 0.000 0.990 166 D CA 3.822 57.824 54.000 0.004 0.000 0.839 166 D CB -0.119 40.673 40.800 -0.014 0.000 0.948 166 D HN -0.185 8.191 8.370 0.010 0.000 0.460 167 V N 0.269 120.203 119.914 0.033 0.000 2.548 167 V HA -0.300 nan 4.120 nan 0.000 0.249 167 V C 1.950 178.041 176.094 -0.004 0.000 1.055 167 V CA 3.327 65.654 62.300 0.044 0.000 1.065 167 V CB -0.453 31.430 31.823 0.100 0.000 0.681 167 V HN -0.216 7.888 8.190 0.040 0.110 0.462 168 I N -0.814 119.748 120.570 -0.014 0.000 2.315 168 I HA -0.572 nan 4.170 nan 0.000 0.248 168 I C 1.808 177.884 176.117 -0.069 0.000 1.117 168 I CA 4.284 65.533 61.300 -0.085 0.000 1.404 168 I CB -0.325 37.654 38.000 -0.034 0.000 1.071 168 I HN -0.339 7.900 8.210 0.048 0.000 0.419 169 E N -0.688 119.493 120.200 -0.031 0.000 2.208 169 E HA -0.350 nan 4.350 nan 0.000 0.193 169 E C 2.159 178.706 176.600 -0.088 0.000 0.988 169 E CA 3.134 59.502 56.400 -0.054 0.000 0.828 169 E CB -0.377 29.298 29.700 -0.042 0.000 0.763 169 E HN -0.422 7.938 8.360 0.001 0.000 0.478 170 Q N 0.179 119.939 119.800 -0.066 0.000 2.119 170 Q HA -0.220 nan 4.340 nan 0.000 0.201 170 Q C 2.356 178.317 176.000 -0.065 0.000 0.972 170 Q CA 2.918 58.687 55.803 -0.056 0.000 0.847 170 Q CB -0.530 28.221 28.738 0.022 0.000 0.903 170 Q HN -0.427 7.688 8.270 -0.041 0.130 0.433 171 I N -0.457 120.059 120.570 -0.090 0.000 2.127 171 I HA -0.528 nan 4.170 nan 0.000 0.241 171 I C 1.917 177.946 176.117 -0.147 0.000 1.075 171 I CA 3.433 64.656 61.300 -0.127 0.000 1.334 171 I CB -0.129 37.756 38.000 -0.193 0.000 1.040 171 I HN -0.487 7.667 8.210 -0.093 0.000 0.405 172 K N -1.472 118.842 120.400 -0.143 0.000 2.009 172 K HA -0.262 nan 4.320 nan 0.000 0.210 172 K C 2.084 178.585 176.600 -0.165 0.000 1.049 172 K CA 2.904 59.107 56.287 -0.141 0.000 0.929 172 K CB -0.080 32.350 32.500 -0.117 0.000 0.714 172 K HN -0.549 7.622 8.250 -0.132 0.000 0.440 173 T N -1.499 112.928 114.554 -0.213 0.000 2.737 173 T HA -0.192 nan 4.350 nan 0.000 0.269 173 T C 0.222 174.677 174.700 -0.408 0.000 1.040 173 T CA 2.479 64.372 62.100 -0.345 0.000 1.142 173 T CB 0.392 68.970 68.868 -0.483 0.000 0.861 173 T HN -0.498 7.626 8.240 -0.193 0.000 0.456 174 H N -5.068 113.921 119.070 -0.136 0.000 3.394 174 H HA 0.336 nan 4.556 nan 0.000 0.354 174 H C -2.705 172.448 175.328 -0.291 0.000 1.495 174 H CA -3.639 52.295 56.048 -0.189 0.000 1.652 174 H CB -2.135 27.560 29.762 -0.111 0.000 2.204 174 H HN -0.458 7.717 8.280 -0.176 0.000 0.494 175 P HA -0.477 nan 4.420 nan 0.000 0.239 175 P C -0.050 176.892 177.300 -0.597 0.000 1.080 175 P CA 3.083 65.782 63.100 -0.669 0.000 1.012 175 P CB 0.259 31.220 31.700 -1.232 0.000 0.725 176 Y N -6.889 113.390 120.300 -0.035 0.000 2.478 176 Y HA 0.012 nan 4.550 nan 0.000 0.261 176 Y C -0.338 175.517 175.900 -0.075 0.000 1.127 176 Y CA -1.442 56.604 58.100 -0.090 0.000 1.288 176 Y CB -0.174 38.228 38.460 -0.097 0.000 1.084 176 Y HN -0.597 7.467 8.280 -0.258 0.062 0.530 177 S N 0.876 116.608 115.700 0.052 0.000 2.563 177 S HA -0.147 nan 4.470 nan 0.000 0.284 177 S C 0.384 175.043 174.600 0.098 0.000 1.331 177 S CA 0.411 58.635 58.200 0.041 0.000 1.047 177 S CB 0.555 63.756 63.200 0.002 0.000 0.859 177 S HN -0.505 7.812 8.310 0.011 0.000 0.514 178 R N 3.487 124.033 120.500 0.078 0.000 4.306 178 R HA 0.114 nan 4.340 nan 0.000 0.266 178 R C -0.621 175.715 176.300 0.061 0.000 1.624 178 R CA 0.286 56.441 56.100 0.092 0.000 1.487 178 R CB -0.689 29.653 30.300 0.070 0.000 1.441 178 R HN 0.584 8.882 8.270 0.046 0.000 0.750 179 R N -2.869 117.672 120.500 0.068 0.000 2.424 179 R HA 0.076 nan 4.340 nan 0.000 0.300 179 R C -0.774 175.561 176.300 0.058 0.000 0.730 179 R CA -0.063 56.062 56.100 0.042 0.000 0.969 179 R CB 1.354 31.669 30.300 0.024 0.000 1.669 179 R HN -0.290 7.977 8.270 0.096 0.060 0.500 180 L N 2.395 123.684 121.223 0.110 0.000 2.583 180 L HA 0.106 nan 4.340 nan 0.000 0.239 180 L C -1.789 175.185 176.870 0.173 0.000 1.347 180 L CA -0.471 54.476 54.840 0.177 0.000 1.246 180 L CB -1.598 40.612 42.059 0.252 0.000 1.496 180 L HN 0.013 8.318 8.230 0.125 0.000 0.413 181 I N 0.482 121.077 120.570 0.043 0.000 2.474 181 I HA 0.368 nan 4.170 nan 0.000 0.294 181 I C -1.035 174.975 176.117 -0.177 0.000 1.005 181 I CA -0.996 60.260 61.300 -0.073 0.000 1.113 181 I CB 2.225 40.185 38.000 -0.067 0.000 1.289 181 I HN -0.608 7.568 8.210 0.028 0.051 0.436 182 V N 6.979 126.661 119.914 -0.386 0.000 2.419 182 V HA 0.330 nan 4.120 nan 0.000 0.287 182 V C -1.674 174.157 176.094 -0.439 0.000 1.017 182 V CA -1.341 60.676 62.300 -0.471 0.000 0.844 182 V CB 0.853 32.208 31.823 -0.780 0.000 1.011 182 V HN 0.006 7.897 8.190 -0.498 0.000 0.429 183 S N 6.967 122.571 115.700 -0.160 0.000 2.672 183 S HA 0.596 nan 4.470 nan 0.000 0.276 183 S C -0.983 173.818 174.600 0.335 0.000 1.207 183 S CA -1.602 56.627 58.200 0.048 0.000 1.002 183 S CB 1.604 64.817 63.200 0.022 0.000 0.998 183 S HN 0.536 9.116 8.310 -0.185 -0.381 0.542 184 A N 2.476 125.590 122.820 0.491 0.000 2.701 184 A HA 0.222 nan 4.320 nan 0.000 0.241 184 A C -1.666 176.221 177.584 0.505 0.000 1.231 184 A CA -0.111 52.265 52.037 0.565 0.000 1.003 184 A CB 2.193 21.533 19.000 0.567 0.000 1.281 184 A HN 0.371 8.776 8.150 0.425 0.000 0.600 185 W N 0.909 122.395 121.300 0.311 0.000 2.308 185 W HA 0.051 nan 4.660 nan 0.000 0.311 185 W C -2.239 174.479 176.519 0.332 0.000 1.088 185 W CA -0.223 57.256 57.345 0.222 0.000 1.309 185 W CB 0.752 30.310 29.460 0.163 0.000 1.229 185 W HN -0.567 7.979 8.180 0.609 0.000 0.427 186 N N 8.780 127.444 118.700 -0.060 0.000 2.558 186 N HA 0.297 nan 4.740 nan 0.000 0.242 186 N C -1.095 174.237 175.510 -0.298 0.000 0.979 186 N CA -3.589 49.416 53.050 -0.074 0.000 0.931 186 N CB 1.040 39.254 38.487 -0.455 0.000 1.122 186 N HN 0.054 8.223 8.380 -0.351 0.000 0.508 187 P HA -0.225 nan 4.420 nan 0.000 0.218 187 P C -0.000 177.214 177.300 -0.143 0.000 1.146 187 P CA 1.747 64.765 63.100 -0.137 0.000 0.820 187 P CB 0.265 31.996 31.700 0.052 0.000 0.778 188 E N -2.197 117.931 120.200 -0.120 0.000 2.077 188 E HA -0.314 nan 4.350 nan 0.000 0.193 188 E C 1.271 177.779 176.600 -0.152 0.000 0.989 188 E CA 2.661 58.995 56.400 -0.109 0.000 0.800 188 E CB 0.028 29.673 29.700 -0.092 0.000 0.746 188 E HN -0.445 8.012 8.360 -0.097 -0.155 0.452 189 D N -2.056 118.207 120.400 -0.229 0.000 2.137 189 D HA -0.048 nan 4.640 nan 0.000 0.202 189 D C 2.284 178.436 176.300 -0.248 0.000 0.970 189 D CA 2.982 56.830 54.000 -0.254 0.000 0.837 189 D CB 1.300 41.905 40.800 -0.326 0.000 0.981 189 D HN -0.646 7.527 8.370 -0.264 0.038 0.475 190 V N -3.858 115.862 119.914 -0.324 0.000 3.330 190 V HA -0.000 nan 4.120 nan 0.000 0.273 190 V C 0.263 176.270 176.094 -0.144 0.000 1.179 190 V CA 1.879 63.999 62.300 -0.299 0.000 1.174 190 V CB -2.803 28.708 31.823 -0.520 0.000 0.794 190 V HN -0.393 7.568 8.190 -0.382 0.000 0.527 191 P HA -0.185 nan 4.420 nan 0.000 0.208 191 P C 1.096 178.356 177.300 -0.067 0.000 1.180 191 P CA 1.984 65.043 63.100 -0.067 0.000 0.935 191 P CB -0.507 31.155 31.700 -0.062 0.000 0.785 192 T N -2.142 112.360 114.554 -0.087 0.000 3.535 192 T HA 0.123 nan 4.350 nan 0.000 0.238 192 T C -0.856 173.781 174.700 -0.105 0.000 0.909 192 T CA -0.797 61.255 62.100 -0.080 0.000 0.928 192 T CB -1.965 66.854 68.868 -0.081 0.000 1.134 192 T HN -0.097 8.080 8.240 -0.105 0.000 0.627 193 M N 1.015 120.547 119.600 -0.112 0.000 2.336 193 M HA 0.131 nan 4.480 nan 0.000 0.342 193 M C -0.178 176.053 176.300 -0.114 0.000 1.128 193 M CA -0.523 54.691 55.300 -0.142 0.000 1.016 193 M CB 2.291 34.779 32.600 -0.186 0.000 1.665 193 M HN -0.555 7.609 8.290 -0.092 0.071 0.445 194 A N 6.377 129.084 122.820 -0.188 0.000 1.819 194 A HA -0.106 nan 4.320 nan 0.000 0.215 194 A C -0.957 176.432 177.584 -0.325 0.000 1.226 194 A CA 2.021 53.881 52.037 -0.295 0.000 0.608 194 A CB -0.066 18.616 19.000 -0.530 0.000 0.877 194 A HN 0.562 8.585 8.150 -0.212 0.000 0.452 195 L N -1.770 119.192 121.223 -0.436 0.000 2.342 195 L HA 0.416 nan 4.340 nan 0.000 0.276 195 L C -2.329 174.492 176.870 -0.082 0.000 0.997 195 L CA -2.795 51.959 54.840 -0.144 0.000 0.838 195 L CB 1.698 43.756 42.059 -0.002 0.000 1.224 195 L HN -0.263 7.625 8.230 -0.571 0.000 0.416 196 P HA 0.066 nan 4.420 nan 0.000 0.267 196 P C -2.537 174.854 177.300 0.151 0.000 1.195 196 P CA -0.868 62.275 63.100 0.073 0.000 0.773 196 P CB -0.167 31.683 31.700 0.249 0.000 0.837 197 P HA -0.064 nan 4.420 nan 0.000 0.267 197 P C 0.254 177.758 177.300 0.339 0.000 1.209 197 P CA -0.153 63.053 63.100 0.177 0.000 0.763 197 P CB 0.163 32.018 31.700 0.257 0.000 0.816 198 C N 3.848 123.268 119.300 0.199 0.000 2.475 198 C HA -0.086 nan 4.460 nan 0.000 0.279 198 C C -0.076 174.813 174.990 -0.170 0.000 1.322 198 C CA 1.723 60.694 59.018 -0.078 0.000 1.734 198 C CB 0.027 27.590 27.740 -0.296 0.000 2.005 198 C HN 0.448 8.895 8.230 0.361 0.000 0.495 199 H N -1.044 118.313 119.070 0.477 0.000 2.702 199 H HA 0.120 nan 4.556 nan 0.000 0.252 199 H C -0.001 175.565 175.328 0.397 0.000 1.493 199 H CA -1.394 54.835 56.048 0.302 0.000 1.273 199 H CB -1.657 28.219 29.762 0.189 0.000 1.537 199 H HN -0.592 7.627 8.280 -0.061 0.024 0.547 200 T N 1.553 116.310 114.554 0.339 0.000 2.803 200 T HA -0.282 nan 4.350 nan 0.000 0.269 200 T C -1.021 173.869 174.700 0.317 0.000 1.052 200 T CA 3.264 65.570 62.100 0.345 0.000 1.136 200 T CB 0.372 69.354 68.868 0.191 0.000 0.864 200 T HN 0.157 8.527 8.240 0.249 0.019 0.467 201 L N -1.724 119.659 121.223 0.267 0.000 2.612 201 L HA 0.580 nan 4.340 nan 0.000 0.256 201 L C -2.909 174.046 176.870 0.142 0.000 0.949 201 L CA -0.139 54.779 54.840 0.131 0.000 0.867 201 L CB 3.256 45.356 42.059 0.068 0.000 1.417 201 L HN -0.643 7.756 8.230 0.282 0.000 0.414 202 Y N -1.488 118.772 120.300 -0.067 0.000 2.715 202 Y HA 0.845 nan 4.550 nan 0.000 0.331 202 Y C -2.634 173.141 175.900 -0.207 0.000 1.197 202 Y CA -2.552 55.434 58.100 -0.190 0.000 1.079 202 Y CB 2.597 40.853 38.460 -0.341 0.000 1.298 202 Y HN 0.275 8.331 8.280 -0.373 0.000 0.477 203 Q N -1.998 117.796 119.800 -0.010 0.000 2.352 203 Q HA 0.509 nan 4.340 nan 0.000 0.270 203 Q C -2.003 173.991 176.000 -0.011 0.000 1.006 203 Q CA -0.741 55.051 55.803 -0.018 0.000 0.880 203 Q CB 4.834 33.590 28.738 0.030 0.000 1.392 203 Q HN 0.260 8.518 8.270 -0.020 0.000 0.401 204 F N 3.722 123.769 119.950 0.162 0.000 2.497 204 F HA 0.630 nan 4.527 nan 0.000 0.331 204 F C -1.589 174.344 175.800 0.222 0.000 1.060 204 F CA -1.402 56.701 58.000 0.171 0.000 0.989 204 F CB 3.110 42.188 39.000 0.130 0.000 1.245 204 F HN 0.668 9.167 8.300 0.333 0.000 0.486 205 Y N -0.520 119.954 120.300 0.290 0.000 2.362 205 Y HA 0.245 nan 4.550 nan 0.000 0.326 205 Y C -2.913 173.083 175.900 0.161 0.000 1.083 205 Y CA -0.808 57.404 58.100 0.187 0.000 1.073 205 Y CB 3.127 41.675 38.460 0.146 0.000 1.211 205 Y HN -0.370 8.231 8.280 0.535 0.000 0.433 206 V N 8.167 128.018 119.914 -0.106 0.000 2.539 206 V HA 0.237 nan 4.120 nan 0.000 0.292 206 V C -1.205 174.729 176.094 -0.267 0.000 1.045 206 V CA -1.107 61.123 62.300 -0.115 0.000 0.945 206 V CB 0.995 32.720 31.823 -0.164 0.000 0.993 206 V HN 0.355 8.462 8.190 -0.138 0.000 0.464 207 N N 6.435 125.075 118.700 -0.099 0.000 2.629 207 N HA 0.206 nan 4.740 nan 0.000 0.277 207 N C -1.346 174.194 175.510 0.051 0.000 1.188 207 N CA 0.044 53.054 53.050 -0.067 0.000 0.835 207 N CB 2.269 40.672 38.487 -0.140 0.000 1.420 207 N HN 0.758 9.140 8.380 0.004 0.000 0.542 208 D N 4.719 125.177 120.400 0.097 0.000 2.697 208 D HA -0.273 nan 4.640 nan 0.000 0.238 208 D C 0.264 176.589 176.300 0.043 0.000 1.152 208 D CA 0.433 54.477 54.000 0.075 0.000 0.666 208 D CB -1.281 39.555 40.800 0.060 0.000 1.037 208 D HN 0.445 8.931 8.370 0.193 0.000 0.423 209 G N -4.933 103.880 108.800 0.021 0.000 2.268 209 G HA2 -0.443 nan 3.960 nan 0.000 0.240 209 G HA3 -0.443 nan 3.960 nan 0.000 0.240 209 G C -1.029 173.881 174.900 0.017 0.000 1.010 209 G CA 0.051 45.153 45.100 0.004 0.000 0.618 209 G HN 0.032 8.328 8.290 0.011 0.000 0.516 210 K N 1.306 121.735 120.400 0.048 0.000 2.248 210 K HA 0.535 nan 4.320 nan 0.000 0.281 210 K C -1.532 175.128 176.600 0.100 0.000 1.054 210 K CA -0.600 55.733 56.287 0.076 0.000 0.903 210 K CB 0.545 33.109 32.500 0.107 0.000 1.077 210 K HN -0.904 7.306 8.250 0.058 0.075 0.474 211 L N 5.152 126.431 121.223 0.093 0.000 2.439 211 L HA 0.636 nan 4.340 nan 0.000 0.261 211 L C -1.481 175.532 176.870 0.238 0.000 1.153 211 L CA -0.829 54.097 54.840 0.143 0.000 0.808 211 L CB 1.718 43.823 42.059 0.076 0.000 1.126 211 L HN 0.562 8.828 8.230 0.060 0.000 0.460 212 S N 0.664 116.561 115.700 0.329 0.000 2.671 212 S HA 0.679 nan 4.470 nan 0.000 0.277 212 S C -2.323 172.487 174.600 0.351 0.000 1.165 212 S CA -0.824 57.569 58.200 0.322 0.000 0.822 212 S CB 3.340 66.711 63.200 0.286 0.000 1.150 212 S HN -0.325 8.210 8.310 0.375 0.000 0.479 213 L N -0.353 121.040 121.223 0.283 0.000 2.513 213 L HA 0.453 nan 4.340 nan 0.000 0.261 213 L C -3.043 173.888 176.870 0.102 0.000 0.945 213 L CA -0.066 54.867 54.840 0.155 0.000 0.848 213 L CB 3.720 45.807 42.059 0.047 0.000 1.334 213 L HN 0.008 8.417 8.230 0.299 0.000 0.407 214 Q N 3.940 123.735 119.800 -0.009 0.000 2.331 214 Q HA 0.667 nan 4.340 nan 0.000 0.267 214 Q C -2.368 173.586 176.000 -0.076 0.000 1.006 214 Q CA -1.605 54.162 55.803 -0.061 0.000 0.818 214 Q CB 3.940 32.642 28.738 -0.061 0.000 1.276 214 Q HN 0.677 8.820 8.270 -0.031 0.109 0.450 215 L N 5.963 127.092 121.223 -0.157 0.000 2.313 215 L HA 0.533 nan 4.340 nan 0.000 0.283 215 L C -2.506 174.277 176.870 -0.146 0.000 1.013 215 L CA -1.098 53.621 54.840 -0.202 0.000 0.816 215 L CB 2.755 44.532 42.059 -0.470 0.000 1.236 215 L HN 0.064 8.167 8.230 -0.212 0.000 0.419 216 Y N 7.561 127.794 120.300 -0.111 0.000 2.335 216 Y HA 0.337 nan 4.550 nan 0.000 0.339 216 Y C -2.659 173.229 175.900 -0.020 0.000 0.987 216 Y CA -1.516 56.534 58.100 -0.083 0.000 1.140 216 Y CB 2.488 40.911 38.460 -0.062 0.000 1.173 216 Y HN 0.860 9.222 8.280 0.137 0.000 0.486 217 Q N 8.372 127.975 119.800 -0.329 0.000 2.413 217 Q HA 0.471 nan 4.340 nan 0.000 0.258 217 Q C 0.605 176.567 176.000 -0.063 0.000 1.037 217 Q CA -2.454 53.324 55.803 -0.042 0.000 0.764 217 Q CB 2.076 30.876 28.738 0.103 0.000 1.217 217 Q HN 1.041 8.866 8.270 -0.742 0.000 0.490 218 R N 6.032 126.577 120.500 0.077 0.000 2.153 218 R HA -0.417 nan 4.340 nan 0.000 0.252 218 R C -0.401 176.004 176.300 0.175 0.000 1.158 218 R CA 3.235 59.413 56.100 0.130 0.000 0.975 218 R CB 0.031 30.372 30.300 0.070 0.000 0.871 218 R HN 0.384 8.734 8.270 0.132 0.000 0.450 219 S N -2.869 112.952 115.700 0.203 0.000 2.579 219 S HA 0.685 nan 4.470 nan 0.000 0.272 219 S C -1.605 173.161 174.600 0.277 0.000 1.141 219 S CA -1.485 56.884 58.200 0.281 0.000 0.843 219 S CB 3.844 67.237 63.200 0.321 0.000 1.122 219 S HN -0.712 7.702 8.310 0.173 0.000 0.468 220 A N 0.427 123.354 122.820 0.178 0.000 2.414 220 A HA 0.285 nan 4.320 nan 0.000 0.306 220 A C -2.241 175.223 177.584 -0.201 0.000 1.054 220 A CA -0.919 51.174 52.037 0.094 0.000 0.724 220 A CB 3.197 22.247 19.000 0.083 0.000 1.267 220 A HN 0.481 8.724 8.150 0.155 0.000 0.418 221 D N 1.957 122.347 120.400 -0.017 0.000 2.412 221 D HA 0.179 nan 4.640 nan 0.000 0.224 221 D C 0.560 176.923 176.300 0.104 0.000 1.093 221 D CA -1.559 52.460 54.000 0.033 0.000 0.850 221 D CB 0.165 41.139 40.800 0.290 0.000 1.046 221 D HN 0.204 8.650 8.370 0.127 0.000 0.507 222 I N 6.041 126.640 120.570 0.048 0.000 3.456 222 I HA -0.291 nan 4.170 nan 0.000 0.291 222 I C -0.184 176.123 176.117 0.316 0.000 1.307 222 I CA 1.624 62.983 61.300 0.099 0.000 1.333 222 I CB -1.038 36.890 38.000 -0.120 0.000 1.032 222 I HN 0.574 8.638 8.210 -0.067 0.106 0.506 223 F N 2.372 122.456 119.950 0.224 0.000 2.387 223 F HA -0.031 nan 4.527 nan 0.000 0.278 223 F C -0.195 175.687 175.800 0.135 0.000 1.010 223 F CA 4.232 62.346 58.000 0.189 0.000 1.236 223 F CB 1.154 40.189 39.000 0.059 0.000 1.137 223 F HN -0.520 8.192 8.300 0.441 -0.147 0.604 224 L N -4.143 117.006 121.223 -0.123 0.000 2.408 224 L HA 0.116 nan 4.340 nan 0.000 0.215 224 L C 1.951 178.716 176.870 -0.175 0.000 1.081 224 L CA 1.038 55.720 54.840 -0.263 0.000 0.840 224 L CB -0.415 41.522 42.059 -0.205 0.000 1.002 224 L HN -0.272 8.225 8.230 0.156 -0.173 0.468 225 G N -0.049 108.755 108.800 0.007 0.000 2.547 225 G HA2 -0.212 nan 3.960 nan 0.000 0.214 225 G HA3 -0.212 nan 3.960 nan 0.000 0.214 225 G C 1.277 176.297 174.900 0.199 0.000 1.254 225 G CA 1.821 46.982 45.100 0.102 0.000 0.817 225 G HN -0.503 7.834 8.290 0.078 0.000 0.551 226 V N 2.015 122.075 119.914 0.244 0.000 2.317 226 V HA -0.359 nan 4.120 nan 0.000 0.251 226 V C -0.127 176.096 176.094 0.214 0.000 1.065 226 V CA 5.179 67.663 62.300 0.308 0.000 1.049 226 V CB -2.489 29.558 31.823 0.373 0.000 0.651 226 V HN -0.322 7.997 8.190 0.216 0.000 0.450 227 P HA -0.218 nan 4.420 nan 0.000 0.216 227 P C 1.634 178.991 177.300 0.095 0.000 1.153 227 P CA 3.023 66.061 63.100 -0.104 0.000 0.858 227 P CB -0.273 31.328 31.700 -0.165 0.000 0.789 228 F N -4.947 114.972 119.950 -0.051 0.000 2.416 228 F HA -0.127 nan 4.527 nan 0.000 0.296 228 F C 1.805 177.623 175.800 0.030 0.000 1.099 228 F CA 1.673 59.662 58.000 -0.018 0.000 1.427 228 F CB -0.637 38.364 39.000 0.003 0.000 1.079 228 F HN -0.365 8.248 8.300 0.522 0.000 0.536 229 N N 1.396 120.289 118.700 0.322 0.000 2.250 229 N HA -0.224 nan 4.740 nan 0.000 0.181 229 N C 1.974 177.697 175.510 0.354 0.000 1.017 229 N CA 3.506 56.749 53.050 0.323 0.000 0.866 229 N CB 0.278 39.050 38.487 0.475 0.000 0.985 229 N HN -0.553 7.939 8.380 0.347 0.096 0.429 230 I N -0.643 120.156 120.570 0.383 0.000 2.335 230 I HA -0.501 nan 4.170 nan 0.000 0.251 230 I C 1.241 177.312 176.117 -0.077 0.000 1.129 230 I CA 3.960 65.473 61.300 0.355 0.000 1.402 230 I CB -0.250 37.806 38.000 0.092 0.000 1.069 230 I HN -0.068 8.337 8.210 0.326 0.000 0.424 231 A N -1.715 121.009 122.820 -0.160 0.000 1.930 231 A HA -0.197 nan 4.320 nan 0.000 0.215 231 A C 1.915 179.368 177.584 -0.218 0.000 1.176 231 A CA 3.114 54.989 52.037 -0.270 0.000 0.632 231 A CB -0.464 18.462 19.000 -0.124 0.000 0.819 231 A HN -0.536 7.563 8.150 -0.068 0.009 0.445 232 S N 1.064 116.632 115.700 -0.220 0.000 2.359 232 S HA -0.359 nan 4.470 nan 0.000 0.224 232 S C 2.213 176.445 174.600 -0.613 0.000 1.035 232 S CA 3.971 61.955 58.200 -0.361 0.000 1.018 232 S CB -0.279 62.676 63.200 -0.408 0.000 0.876 232 S HN -0.507 7.638 8.310 -0.134 0.084 0.448 233 Y N 0.834 120.910 120.300 -0.373 0.000 2.439 233 Y HA -0.235 nan 4.550 nan 0.000 0.292 233 Y C 1.372 176.770 175.900 -0.837 0.000 1.130 233 Y CA 2.982 60.712 58.100 -0.616 0.000 1.254 233 Y CB -0.978 37.048 38.460 -0.724 0.000 1.000 233 Y HN -0.402 7.595 8.280 -0.472 0.000 0.554 234 A N 0.221 122.583 122.820 -0.764 0.000 1.970 234 A HA -0.195 nan 4.320 nan 0.000 0.216 234 A C 1.595 179.101 177.584 -0.129 0.000 1.170 234 A CA 2.669 54.376 52.037 -0.551 0.000 0.645 234 A CB -0.843 17.717 19.000 -0.733 0.000 0.816 234 A HN -0.438 7.163 8.150 -0.689 0.136 0.447 235 L N -0.470 120.751 121.223 -0.004 0.000 2.056 235 L HA -0.208 nan 4.340 nan 0.000 0.207 235 L C 1.425 178.267 176.870 -0.047 0.000 1.078 235 L CA 2.434 57.296 54.840 0.037 0.000 0.749 235 L CB -0.327 41.726 42.059 -0.009 0.000 0.901 235 L HN -0.070 8.017 8.230 -0.086 0.091 0.433 236 L N -1.512 119.643 121.223 -0.114 0.000 1.990 236 L HA -0.509 nan 4.340 nan 0.000 0.213 236 L C 1.439 178.318 176.870 0.015 0.000 1.072 236 L CA 4.292 59.088 54.840 -0.073 0.000 0.755 236 L CB -0.430 41.565 42.059 -0.107 0.000 0.889 236 L HN 0.202 8.312 8.230 -0.200 0.000 0.432 237 T N 0.573 115.160 114.554 0.056 0.000 2.746 237 T HA -0.391 nan 4.350 nan 0.000 0.267 237 T C 2.262 177.084 174.700 0.203 0.000 1.039 237 T CA 5.316 67.530 62.100 0.189 0.000 1.142 237 T CB -0.700 68.287 68.868 0.199 0.000 0.866 237 T HN -0.456 7.758 8.240 -0.044 0.000 0.444 238 H N 2.086 121.166 119.070 0.018 0.000 2.389 238 H HA -0.207 nan 4.556 nan 0.000 0.299 238 H C 2.335 177.605 175.328 -0.098 0.000 1.081 238 H CA 2.902 58.950 56.048 0.000 0.000 1.345 238 H CB 0.223 29.998 29.762 0.021 0.000 1.393 238 H HN -0.292 8.030 8.280 0.254 0.110 0.520 239 L N -0.978 120.212 121.223 -0.056 0.000 2.072 239 L HA -0.287 nan 4.340 nan 0.000 0.205 239 L C 2.122 178.863 176.870 -0.215 0.000 1.079 239 L CA 3.286 57.958 54.840 -0.281 0.000 0.752 239 L CB 0.045 41.901 42.059 -0.339 0.000 0.906 239 L HN 0.220 8.437 8.230 -0.001 0.012 0.436 240 V N -1.082 118.756 119.914 -0.127 0.000 2.515 240 V HA -0.417 nan 4.120 nan 0.000 0.250 240 V C 1.595 177.585 176.094 -0.174 0.000 1.058 240 V CA 4.110 66.303 62.300 -0.178 0.000 1.064 240 V CB -1.054 30.667 31.823 -0.170 0.000 0.675 240 V HN 0.487 8.450 8.190 -0.047 0.198 0.461 241 A N -1.129 121.633 122.820 -0.096 0.000 1.968 241 A HA -0.272 nan 4.320 nan 0.000 0.217 241 A C 1.159 178.720 177.584 -0.037 0.000 1.169 241 A CA 3.403 55.394 52.037 -0.077 0.000 0.638 241 A CB -0.525 18.449 19.000 -0.043 0.000 0.812 241 A HN 0.202 8.307 8.150 -0.046 0.018 0.446 242 H N -1.636 117.352 119.070 -0.136 0.000 2.502 242 H HA -0.192 nan 4.556 nan 0.000 0.283 242 H C 1.631 176.929 175.328 -0.050 0.000 1.015 242 H CA 2.923 58.911 56.048 -0.100 0.000 1.298 242 H CB 0.556 30.231 29.762 -0.145 0.000 1.411 242 H HN -0.211 8.076 8.280 0.012 0.000 0.556 243 E N -0.665 119.569 120.200 0.058 0.000 2.008 243 E HA -0.151 nan 4.350 nan 0.000 0.191 243 E C 1.169 177.763 176.600 -0.009 0.000 0.986 243 E CA 2.443 58.876 56.400 0.055 0.000 0.807 243 E CB 0.372 30.028 29.700 -0.072 0.000 0.766 243 E HN -0.658 7.536 8.360 -0.032 0.148 0.450 244 C N -3.372 115.879 119.300 -0.081 0.000 2.379 244 C HA 0.231 nan 4.460 nan 0.000 0.346 244 C C 0.542 175.472 174.990 -0.099 0.000 1.305 244 C CA -2.063 56.895 59.018 -0.100 0.000 1.657 244 C CB -2.300 25.357 27.740 -0.139 0.000 1.739 244 C HN -0.317 7.843 8.230 -0.116 0.000 0.594 245 G N 0.341 109.092 108.800 -0.082 0.000 2.221 245 G HA2 -0.367 nan 3.960 nan 0.000 0.265 245 G HA3 -0.367 nan 3.960 nan 0.000 0.265 245 G C -0.709 174.138 174.900 -0.087 0.000 1.041 245 G CA 0.345 45.390 45.100 -0.092 0.000 0.807 245 G HN -0.222 7.812 8.290 -0.061 0.220 0.502 246 L N -2.024 119.150 121.223 -0.082 0.000 2.578 246 L HA 0.625 nan 4.340 nan 0.000 0.259 246 L C -0.436 176.398 176.870 -0.059 0.000 1.082 246 L CA -1.226 53.574 54.840 -0.068 0.000 0.843 246 L CB 2.395 44.412 42.059 -0.070 0.000 1.535 246 L HN 0.011 8.192 8.230 -0.081 0.000 0.510 247 E N -1.938 118.237 120.200 -0.041 0.000 2.370 247 E HA 0.306 nan 4.350 nan 0.000 0.259 247 E C -2.202 174.383 176.600 -0.024 0.000 0.947 247 E CA -1.413 54.964 56.400 -0.039 0.000 0.809 247 E CB 4.541 34.228 29.700 -0.020 0.000 1.300 247 E HN 0.263 8.605 8.360 -0.030 0.000 0.419 248 V N 0.761 120.658 119.914 -0.029 0.000 2.487 248 V HA 0.706 nan 4.120 nan 0.000 0.298 248 V C -1.539 174.606 176.094 0.085 0.000 1.028 248 V CA -2.209 60.098 62.300 0.012 0.000 0.860 248 V CB 1.651 33.394 31.823 -0.133 0.000 0.991 248 V HN 0.093 8.265 8.190 -0.030 0.000 0.427 249 G N 7.287 116.168 108.800 0.134 0.000 3.348 249 G HA2 0.524 nan 3.960 nan 0.000 0.180 249 G HA3 0.524 nan 3.960 nan 0.000 0.180 249 G C -1.653 173.364 174.900 0.194 0.000 1.915 249 G CA -0.303 44.890 45.100 0.155 0.000 0.937 249 G HN 0.463 8.840 8.290 0.145 0.000 0.564 250 E N -0.564 119.758 120.200 0.204 0.000 2.303 250 E HA 0.839 nan 4.350 nan 0.000 0.254 250 E C -1.691 175.100 176.600 0.317 0.000 0.979 250 E CA -1.722 54.814 56.400 0.227 0.000 0.843 250 E CB 3.102 32.881 29.700 0.131 0.000 1.245 250 E HN -0.554 7.927 8.360 0.201 0.000 0.413 251 F N 0.105 120.154 119.950 0.165 0.000 2.556 251 F HA 0.610 nan 4.527 nan 0.000 0.314 251 F C -2.396 173.493 175.800 0.149 0.000 1.106 251 F CA -1.617 56.477 58.000 0.156 0.000 0.911 251 F CB 3.732 42.840 39.000 0.181 0.000 1.190 251 F HN 0.208 8.719 8.300 0.353 0.000 0.448 252 I N 6.431 126.773 120.570 -0.379 0.000 2.436 252 I HA 0.442 nan 4.170 nan 0.000 0.289 252 I C -2.461 173.273 176.117 -0.639 0.000 1.010 252 I CA -0.881 60.154 61.300 -0.441 0.000 1.098 252 I CB 3.030 40.897 38.000 -0.222 0.000 1.266 252 I HN 0.768 8.894 8.210 -0.139 0.000 0.434 253 H N 8.551 127.198 119.070 -0.704 0.000 2.511 253 H HA 0.523 nan 4.556 nan 0.000 0.328 253 H C -1.165 173.717 175.328 -0.743 0.000 1.044 253 H CA -1.994 53.652 56.048 -0.671 0.000 1.212 253 H CB 3.135 32.567 29.762 -0.550 0.000 1.428 253 H HN 0.875 8.790 8.280 -0.427 0.108 0.483 254 T N 9.167 123.389 114.554 -0.553 0.000 2.809 254 T HA 0.523 nan 4.350 nan 0.000 0.284 254 T C -1.659 172.584 174.700 -0.761 0.000 0.992 254 T CA -0.398 61.360 62.100 -0.571 0.000 0.957 254 T CB 1.064 69.765 68.868 -0.279 0.000 0.942 254 T HN 0.946 8.915 8.240 -0.451 0.000 0.439 255 F N 4.234 124.041 119.950 -0.239 0.000 2.508 255 F HA 0.728 nan 4.527 nan 0.000 0.325 255 F C -0.305 175.296 175.800 -0.331 0.000 1.090 255 F CA -2.659 55.196 58.000 -0.241 0.000 0.945 255 F CB 1.776 40.740 39.000 -0.058 0.000 1.156 255 F HN 0.211 8.409 8.300 -0.170 0.000 0.463 256 G N 1.114 109.875 108.800 -0.065 0.000 2.670 256 G HA2 -0.199 nan 3.960 nan 0.000 0.215 256 G HA3 -0.199 nan 3.960 nan 0.000 0.215 256 G C -1.320 173.825 174.900 0.409 0.000 1.359 256 G CA 0.463 45.659 45.100 0.160 0.000 0.897 256 G HN 0.668 8.913 8.290 -0.074 0.000 0.552 257 D N 2.380 123.026 120.400 0.410 0.000 2.468 257 D HA 0.213 nan 4.640 nan 0.000 0.218 257 D C -1.773 174.708 176.300 0.302 0.000 1.155 257 D CA -2.027 52.189 54.000 0.360 0.000 0.924 257 D CB 0.083 41.030 40.800 0.245 0.000 1.029 257 D HN -0.203 8.256 8.370 0.338 0.114 0.515 258 A N 4.804 127.690 122.820 0.110 0.000 2.363 258 A HA 0.460 nan 4.320 nan 0.000 0.270 258 A C -2.160 175.427 177.584 0.005 0.000 1.121 258 A CA -0.414 51.546 52.037 -0.129 0.000 0.800 258 A CB 1.402 20.078 19.000 -0.541 0.000 1.052 258 A HN -0.025 8.180 8.150 0.092 0.000 0.493 259 H N -1.815 117.181 119.070 -0.124 0.000 3.046 259 H HA 0.745 nan 4.556 nan 0.000 0.361 259 H C -2.757 172.504 175.328 -0.111 0.000 1.235 259 H CA -1.930 54.035 56.048 -0.137 0.000 1.146 259 H CB 2.997 32.650 29.762 -0.182 0.000 1.859 259 H HN -0.074 7.931 8.280 -0.459 0.000 0.548 260 L N 0.387 121.591 121.223 -0.032 0.000 2.333 260 L HA 0.353 nan 4.340 nan 0.000 0.280 260 L C -1.667 175.188 176.870 -0.024 0.000 1.004 260 L CA -2.158 52.685 54.840 0.005 0.000 0.820 260 L CB 3.050 45.126 42.059 0.029 0.000 1.247 260 L HN 0.043 8.287 8.230 0.023 0.000 0.416 261 Y N 5.500 125.767 120.300 -0.056 0.000 2.811 261 Y HA -0.284 nan 4.550 nan 0.000 0.334 261 Y C 1.580 177.336 175.900 -0.241 0.000 1.247 261 Y CA 2.438 60.383 58.100 -0.259 0.000 1.526 261 Y CB -0.191 37.809 38.460 -0.766 0.000 1.284 261 Y HN 0.422 8.834 8.280 0.219 0.000 0.586 262 V N 5.197 125.071 119.914 -0.066 0.000 2.720 262 V HA -0.486 nan 4.120 nan 0.000 0.256 262 V C 1.402 177.489 176.094 -0.011 0.000 1.082 262 V CA 3.464 65.744 62.300 -0.033 0.000 1.101 262 V CB -0.559 31.165 31.823 -0.165 0.000 0.693 262 V HN 0.590 8.605 8.190 -0.139 0.092 0.479 263 N N -1.311 117.355 118.700 -0.057 0.000 2.270 263 N HA -0.218 nan 4.740 nan 0.000 0.181 263 N C 1.499 177.030 175.510 0.035 0.000 1.016 263 N CA 3.144 56.176 53.050 -0.030 0.000 0.870 263 N CB 0.004 38.464 38.487 -0.046 0.000 0.979 263 N HN 0.314 8.628 8.380 -0.057 0.032 0.431 264 H N -0.881 118.187 119.070 -0.004 0.000 2.524 264 H HA 0.052 nan 4.556 nan 0.000 0.280 264 H C 0.475 175.709 175.328 -0.157 0.000 1.018 264 H CA -0.860 55.102 56.048 -0.144 0.000 1.165 264 H CB -0.143 29.540 29.762 -0.131 0.000 1.411 264 H HN -0.088 7.918 8.280 -0.159 0.180 0.569 265 L N -0.444 120.771 121.223 -0.014 0.000 2.141 265 L HA -0.330 nan 4.340 nan 0.000 0.209 265 L C 1.020 177.843 176.870 -0.079 0.000 1.094 265 L CA 2.875 57.676 54.840 -0.065 0.000 0.763 265 L CB -0.632 41.385 42.059 -0.071 0.000 0.908 265 L HN -0.848 7.325 8.230 0.000 0.057 0.437 266 D N -1.534 118.826 120.400 -0.067 0.000 2.084 266 D HA -0.292 nan 4.640 nan 0.000 0.196 266 D C 2.192 178.433 176.300 -0.098 0.000 0.985 266 D CA 3.666 57.626 54.000 -0.068 0.000 0.826 266 D CB -0.330 40.441 40.800 -0.048 0.000 0.978 266 D HN 0.034 8.353 8.370 -0.049 0.021 0.456 267 Q N -1.601 118.096 119.800 -0.172 0.000 2.437 267 Q HA -0.200 nan 4.340 nan 0.000 0.210 267 Q C 2.418 178.265 176.000 -0.255 0.000 0.972 267 Q CA 2.556 58.194 55.803 -0.275 0.000 0.903 267 Q CB -0.134 28.278 28.738 -0.544 0.000 0.967 267 Q HN 0.212 8.380 8.270 -0.169 0.000 0.486 268 I N -0.235 120.235 120.570 -0.168 0.000 2.585 268 I HA -0.269 nan 4.170 nan 0.000 0.254 268 I C 0.564 176.681 176.117 -0.000 0.000 1.129 268 I CA 1.818 63.106 61.300 -0.020 0.000 1.455 268 I CB 0.037 38.032 38.000 -0.007 0.000 1.111 268 I HN -0.628 7.451 8.210 -0.166 0.032 0.433 269 K N -0.365 120.010 120.400 -0.042 0.000 2.063 269 K HA -0.455 nan 4.320 nan 0.000 0.208 269 K C 2.098 178.689 176.600 -0.016 0.000 1.048 269 K CA 3.799 60.064 56.287 -0.036 0.000 0.928 269 K CB -0.539 31.933 32.500 -0.045 0.000 0.713 269 K HN -0.684 7.525 8.250 -0.068 0.000 0.442 270 E N -1.151 119.041 120.200 -0.014 0.000 2.031 270 E HA -0.372 nan 4.350 nan 0.000 0.193 270 E C 2.051 178.663 176.600 0.021 0.000 0.994 270 E CA 3.108 59.511 56.400 0.006 0.000 0.800 270 E CB -0.307 29.399 29.700 0.009 0.000 0.752 270 E HN -0.502 7.756 8.360 -0.035 0.080 0.447 271 Q N -0.384 119.448 119.800 0.054 0.000 2.135 271 Q HA -0.262 nan 4.340 nan 0.000 0.204 271 Q C 2.928 178.926 176.000 -0.004 0.000 0.981 271 Q CA 2.935 58.767 55.803 0.049 0.000 0.856 271 Q CB -0.071 28.767 28.738 0.168 0.000 0.902 271 Q HN -0.687 7.573 8.270 0.076 0.056 0.425 272 L N -1.204 120.024 121.223 0.008 0.000 2.551 272 L HA -0.111 nan 4.340 nan 0.000 0.228 272 L C 1.154 178.012 176.870 -0.021 0.000 1.153 272 L CA 1.764 56.598 54.840 -0.010 0.000 0.851 272 L CB -0.737 41.313 42.059 -0.016 0.000 0.959 272 L HN -0.008 8.130 8.230 0.020 0.104 0.451 273 S N -2.628 113.060 115.700 -0.021 0.000 2.577 273 S HA -0.021 nan 4.470 nan 0.000 0.219 273 S C 0.141 174.723 174.600 -0.030 0.000 0.962 273 S CA 0.291 58.484 58.200 -0.013 0.000 0.921 273 S CB 0.883 64.085 63.200 0.004 0.000 0.789 273 S HN -0.420 7.731 8.310 -0.015 0.150 0.497 274 R N 0.859 121.299 120.500 -0.100 0.000 2.607 274 R HA 0.324 nan 4.340 nan 0.000 0.261 274 R C -1.430 174.770 176.300 -0.167 0.000 1.051 274 R CA -0.337 55.626 56.100 -0.229 0.000 1.110 274 R CB 2.435 32.377 30.300 -0.598 0.000 1.158 274 R HN -0.142 7.881 8.270 -0.094 0.191 0.543 275 T N 3.978 118.437 114.554 -0.159 0.000 3.031 275 T HA 0.438 nan 4.350 nan 0.000 0.305 275 T C -2.377 172.332 174.700 0.014 0.000 0.985 275 T CA -1.990 60.095 62.100 -0.024 0.000 1.008 275 T CB 0.690 69.589 68.868 0.052 0.000 1.005 275 T HN 0.205 8.304 8.240 -0.235 0.000 0.444 276 P HA -0.037 nan 4.420 nan 0.000 0.266 276 P C -1.270 176.100 177.300 0.117 0.000 1.186 276 P CA 0.042 63.178 63.100 0.059 0.000 0.767 276 P CB 0.597 32.328 31.700 0.051 0.000 0.820 277 R N 0.905 121.489 120.500 0.140 0.000 2.787 277 R HA 0.523 nan 4.340 nan 0.000 0.271 277 R C -1.751 174.599 176.300 0.082 0.000 0.993 277 R CA -2.934 53.233 56.100 0.112 0.000 0.993 277 R CB 0.474 30.840 30.300 0.109 0.000 1.155 277 R HN -0.311 8.040 8.270 0.135 0.000 0.486 278 P HA -0.068 nan 4.420 nan 0.000 0.270 278 P C -1.491 175.858 177.300 0.082 0.000 1.223 278 P CA -0.237 62.904 63.100 0.069 0.000 0.785 278 P CB 0.316 32.049 31.700 0.055 0.000 0.923 279 A N 0.267 123.143 122.820 0.094 0.000 2.511 279 A HA 0.100 nan 4.320 nan 0.000 0.242 279 A C -0.798 176.855 177.584 0.116 0.000 1.069 279 A CA -1.591 50.513 52.037 0.112 0.000 0.763 279 A CB -0.461 18.607 19.000 0.114 0.000 1.001 279 A HN 0.239 8.443 8.150 0.090 0.000 0.498 280 P HA 0.180 nan 4.420 nan 0.000 0.272 280 P C -0.948 176.387 177.300 0.059 0.000 1.248 280 P CA -0.175 62.986 63.100 0.101 0.000 0.799 280 P CB 0.498 32.258 31.700 0.100 0.000 0.997 281 T N -2.814 111.726 114.554 -0.024 0.000 2.883 281 T HA 0.406 nan 4.350 nan 0.000 0.284 281 T C -1.427 173.164 174.700 -0.181 0.000 1.041 281 T CA -1.437 60.644 62.100 -0.031 0.000 1.007 281 T CB 3.163 72.035 68.868 0.007 0.000 1.220 281 T HN 0.519 8.618 8.240 -0.056 0.107 0.552 282 L N -0.338 120.793 121.223 -0.153 0.000 2.476 282 L HA 0.365 nan 4.340 nan 0.000 0.269 282 L C -2.281 174.552 176.870 -0.061 0.000 0.965 282 L CA -0.394 54.311 54.840 -0.226 0.000 0.845 282 L CB 3.200 44.999 42.059 -0.433 0.000 1.259 282 L HN 0.055 8.257 8.230 -0.045 0.000 0.403 283 Q N 6.571 126.350 119.800 -0.035 0.000 2.278 283 Q HA 0.283 nan 4.340 nan 0.000 0.257 283 Q C -2.423 173.600 176.000 0.038 0.000 0.928 283 Q CA -1.054 54.756 55.803 0.011 0.000 0.932 283 Q CB 2.326 31.070 28.738 0.011 0.000 1.221 283 Q HN 0.840 8.973 8.270 -0.054 0.105 0.434 284 L N 4.787 126.041 121.223 0.050 0.000 2.318 284 L HA 0.165 nan 4.340 nan 0.000 0.277 284 L C -0.783 176.136 176.870 0.082 0.000 1.008 284 L CA -1.429 53.439 54.840 0.046 0.000 0.846 284 L CB 1.003 43.040 42.059 -0.038 0.000 1.220 284 L HN 0.254 8.518 8.230 0.056 0.000 0.423 285 N N 7.276 126.037 118.700 0.100 0.000 2.160 285 N HA -0.176 nan 4.740 nan 0.000 0.283 285 N C -0.920 174.644 175.510 0.090 0.000 1.363 285 N CA 0.808 53.881 53.050 0.037 0.000 0.848 285 N CB 0.701 39.106 38.487 -0.136 0.000 1.127 285 N HN -0.063 8.399 8.380 0.137 0.000 0.493 286 P HA 0.205 nan 4.420 nan 0.000 0.261 286 P C -0.715 176.621 177.300 0.059 0.000 1.268 286 P CA 0.542 63.724 63.100 0.137 0.000 0.833 286 P CB 0.659 32.421 31.700 0.104 0.000 1.231 287 D N -0.974 119.443 120.400 0.028 0.000 2.338 287 D HA 0.011 nan 4.640 nan 0.000 0.208 287 D C 0.122 176.466 176.300 0.073 0.000 0.997 287 D CA 0.700 54.738 54.000 0.064 0.000 0.880 287 D CB 0.466 41.289 40.800 0.037 0.000 0.980 287 D HN 0.134 8.818 8.370 0.002 -0.313 0.509 288 K N -0.634 119.743 120.400 -0.038 0.000 2.130 288 K HA 0.163 nan 4.320 nan 0.000 0.268 288 K C -0.304 176.316 176.600 0.033 0.000 0.983 288 K CA -0.826 55.446 56.287 -0.025 0.000 0.893 288 K CB 1.370 33.701 32.500 -0.282 0.000 1.066 288 K HN -0.502 7.947 8.250 -0.062 -0.237 0.450 289 H N 1.655 120.904 119.070 0.298 0.000 3.051 289 H HA 0.061 nan 4.556 nan 0.000 0.218 289 H C -1.366 174.083 175.328 0.202 0.000 0.898 289 H CA 1.530 57.756 56.048 0.297 0.000 0.989 289 H CB 2.947 32.814 29.762 0.175 0.000 1.343 289 H HN 0.182 8.612 8.280 0.251 0.000 0.499 290 D N 1.380 121.949 120.400 0.283 0.000 2.393 290 D HA 0.095 nan 4.640 nan 0.000 0.232 290 D C 1.131 177.511 176.300 0.134 0.000 1.192 290 D CA -1.226 52.883 54.000 0.182 0.000 0.882 290 D CB -0.899 40.012 40.800 0.185 0.000 1.038 290 D HN -0.125 8.402 8.370 0.261 0.000 0.499 291 I N 0.260 120.788 120.570 -0.070 0.000 2.479 291 I HA -0.419 nan 4.170 nan 0.000 0.258 291 I C 0.924 176.909 176.117 -0.220 0.000 1.165 291 I CA 2.654 63.827 61.300 -0.211 0.000 1.422 291 I CB -0.397 37.292 38.000 -0.518 0.000 1.087 291 I HN -0.340 7.812 8.210 -0.098 0.000 0.441 292 F N -1.507 118.497 119.950 0.090 0.000 2.451 292 F HA -0.256 nan 4.527 nan 0.000 0.299 292 F C 1.131 176.913 175.800 -0.029 0.000 1.101 292 F CA 1.793 59.803 58.000 0.017 0.000 1.436 292 F CB -0.568 38.411 39.000 -0.035 0.000 1.074 292 F HN -0.723 7.399 8.300 -0.441 -0.086 0.553 293 D N -2.091 118.426 120.400 0.196 0.000 2.491 293 D HA 0.096 nan 4.640 nan 0.000 0.228 293 D C -0.827 175.580 176.300 0.178 0.000 1.183 293 D CA -0.891 53.198 54.000 0.149 0.000 0.827 293 D CB 0.292 41.155 40.800 0.105 0.000 0.989 293 D HN -0.028 8.358 8.370 0.215 0.112 0.494 294 F N 0.974 120.957 119.950 0.055 0.000 2.543 294 F HA -0.193 nan 4.527 nan 0.000 0.375 294 F C 0.219 176.104 175.800 0.142 0.000 1.075 294 F CA 0.798 58.824 58.000 0.044 0.000 1.225 294 F CB 0.643 39.634 39.000 -0.015 0.000 1.099 294 F HN -0.413 7.964 8.300 0.423 0.177 0.561 295 D N 4.926 125.313 120.400 -0.022 0.000 2.229 295 D HA 0.195 nan 4.640 nan 0.000 0.249 295 D C 0.631 176.955 176.300 0.040 0.000 1.027 295 D CA -1.755 52.287 54.000 0.070 0.000 0.923 295 D CB 2.356 43.158 40.800 0.004 0.000 1.174 295 D HN 0.165 8.628 8.370 -0.315 -0.282 0.443 296 M N 2.068 121.725 119.600 0.095 0.000 2.151 296 M HA -0.483 nan 4.480 nan 0.000 0.256 296 M C 2.062 178.377 176.300 0.025 0.000 1.072 296 M CA 4.928 60.269 55.300 0.068 0.000 1.090 296 M CB -0.173 32.484 32.600 0.093 0.000 1.294 296 M HN 0.614 8.989 8.290 0.141 0.000 0.415 297 K N -2.627 117.769 120.400 -0.006 0.000 2.589 297 K HA -0.304 nan 4.320 nan 0.000 0.195 297 K C 1.126 177.696 176.600 -0.051 0.000 1.042 297 K CA 2.103 58.375 56.287 -0.026 0.000 0.940 297 K CB -0.845 31.629 32.500 -0.043 0.000 0.776 297 K HN -0.225 8.150 8.250 -0.006 -0.129 0.487 298 D N -2.615 117.729 120.400 -0.092 0.000 2.339 298 D HA 0.055 nan 4.640 nan 0.000 0.217 298 D C -0.412 175.960 176.300 0.120 0.000 1.050 298 D CA 1.168 55.068 54.000 -0.167 0.000 0.856 298 D CB 0.806 41.127 40.800 -0.799 0.000 0.922 298 D HN -0.129 8.005 8.370 -0.065 0.197 0.518 299 I N -0.238 120.416 120.570 0.141 0.000 2.859 299 I HA 0.092 nan 4.170 nan 0.000 0.296 299 I C -1.637 174.562 176.117 0.137 0.000 1.300 299 I CA -1.048 60.344 61.300 0.153 0.000 1.020 299 I CB -0.865 37.199 38.000 0.107 0.000 1.823 299 I HN -0.656 7.539 8.210 0.083 0.065 0.599 300 K N 3.909 124.359 120.400 0.083 0.000 2.312 300 K HA 0.094 nan 4.320 nan 0.000 0.287 300 K C -1.329 175.278 176.600 0.013 0.000 1.062 300 K CA -0.795 55.529 56.287 0.061 0.000 0.934 300 K CB 0.735 33.247 32.500 0.020 0.000 1.027 300 K HN -0.477 7.810 8.250 0.062 0.000 0.478 301 L N 4.313 125.510 121.223 -0.043 0.000 2.349 301 L HA 0.232 nan 4.340 nan 0.000 0.275 301 L C -1.379 175.369 176.870 -0.203 0.000 1.115 301 L CA -0.383 54.252 54.840 -0.342 0.000 0.820 301 L CB 0.852 42.388 42.059 -0.873 0.000 1.135 301 L HN 0.244 8.517 8.230 0.072 0.000 0.445 302 L N 4.887 126.011 121.223 -0.166 0.000 2.342 302 L HA 0.323 nan 4.340 nan 0.000 0.271 302 L C -0.229 176.618 176.870 -0.040 0.000 1.008 302 L CA -1.104 53.694 54.840 -0.071 0.000 0.818 302 L CB 2.300 44.334 42.059 -0.042 0.000 1.296 302 L HN 0.713 8.691 8.230 -0.215 0.123 0.427 303 N N -3.037 115.661 118.700 -0.002 0.000 2.758 303 N HA -0.407 nan 4.740 nan 0.000 0.248 303 N C -1.593 173.960 175.510 0.072 0.000 1.076 303 N CA 1.014 54.077 53.050 0.022 0.000 0.696 303 N CB -0.768 37.731 38.487 0.019 0.000 0.979 303 N HN 0.391 8.768 8.380 -0.005 0.000 0.550 304 Y N -0.218 120.034 120.300 -0.080 0.000 2.477 304 Y HA 0.016 nan 4.550 nan 0.000 0.349 304 Y C -1.019 174.857 175.900 -0.040 0.000 0.977 304 Y CA -1.083 56.973 58.100 -0.073 0.000 1.214 304 Y CB 0.078 38.470 38.460 -0.112 0.000 1.124 304 Y HN -0.504 7.845 8.280 0.116 0.000 0.521 305 D N 9.084 129.281 120.400 -0.339 0.000 2.930 305 D HA 0.248 nan 4.640 nan 0.000 0.304 305 D C -2.336 173.730 176.300 -0.391 0.000 1.298 305 D CA -3.080 50.737 54.000 -0.306 0.000 0.949 305 D CB 0.084 40.800 40.800 -0.139 0.000 1.013 305 D HN -0.008 8.243 8.370 -0.198 0.000 0.510 306 P HA 0.213 nan 4.420 nan 0.000 0.276 306 P C -1.428 175.797 177.300 -0.125 0.000 1.261 306 P CA -0.732 62.129 63.100 -0.398 0.000 0.800 306 P CB 1.402 32.765 31.700 -0.561 0.000 1.066 307 Y N 0.167 120.385 120.300 -0.136 0.000 2.220 307 Y HA 0.059 nan 4.550 nan 0.000 0.347 307 Y C -0.545 175.327 175.900 -0.047 0.000 1.311 307 Y CA -0.897 57.165 58.100 -0.063 0.000 1.593 307 Y CB -1.549 36.899 38.460 -0.020 0.000 1.419 307 Y HN 0.072 8.422 8.280 0.290 0.104 0.614 308 P HA -0.096 nan 4.420 nan 0.000 0.286 308 P C -1.608 175.766 177.300 0.122 0.000 1.278 308 P CA -0.249 62.906 63.100 0.091 0.000 0.785 308 P CB 0.550 32.294 31.700 0.074 0.000 1.269 309 A N -1.931 120.954 122.820 0.108 0.000 2.380 309 A HA 0.325 nan 4.320 nan 0.000 0.315 309 A C -1.013 176.657 177.584 0.143 0.000 1.101 309 A CA -1.028 51.085 52.037 0.126 0.000 0.771 309 A CB 2.094 21.161 19.000 0.113 0.000 1.287 309 A HN -0.042 8.162 8.150 0.090 0.000 0.436 310 I N -0.826 119.867 120.570 0.205 0.000 2.676 310 I HA 0.094 nan 4.170 nan 0.000 0.309 310 I C -0.792 175.447 176.117 0.204 0.000 0.990 310 I CA -1.068 60.358 61.300 0.210 0.000 1.168 310 I CB 2.527 40.700 38.000 0.289 0.000 1.343 310 I HN -0.098 8.254 8.210 0.236 0.000 0.482 311 K N 3.109 123.571 120.400 0.104 0.000 2.268 311 K HA 0.185 nan 4.320 nan 0.000 0.276 311 K C -1.287 175.330 176.600 0.028 0.000 1.080 311 K CA -0.362 55.968 56.287 0.072 0.000 0.910 311 K CB -0.030 32.494 32.500 0.039 0.000 1.163 311 K HN 0.115 8.401 8.250 0.060 0.000 0.465 312 A N 5.903 128.762 122.820 0.065 0.000 2.310 312 A HA 0.274 nan 4.320 nan 0.000 0.299 312 A C -1.970 175.609 177.584 -0.008 0.000 1.147 312 A CA -2.045 49.967 52.037 -0.042 0.000 0.818 312 A CB -0.327 18.665 19.000 -0.012 0.000 1.096 312 A HN 0.206 8.419 8.150 0.106 0.000 0.495 313 P HA -0.065 nan 4.420 nan 0.000 0.265 313 P C -0.974 176.345 177.300 0.031 0.000 1.193 313 P CA -0.127 62.996 63.100 0.039 0.000 0.765 313 P CB 0.569 32.301 31.700 0.052 0.000 0.823 314 V N 3.871 123.759 119.914 -0.043 0.000 2.720 314 V HA -0.281 nan 4.120 nan 0.000 0.307 314 V C 0.666 176.647 176.094 -0.188 0.000 1.071 314 V CA 1.246 63.482 62.300 -0.106 0.000 1.199 314 V CB -0.010 31.738 31.823 -0.126 0.000 0.900 314 V HN 0.141 8.310 8.190 -0.036 0.000 0.494 315 A N 6.277 128.951 122.820 -0.243 0.000 2.223 315 A HA -0.039 nan 4.320 nan 0.000 0.222 315 A C -0.254 177.160 177.584 -0.283 0.000 1.317 315 A CA 0.579 52.349 52.037 -0.445 0.000 0.985 315 A CB -0.642 18.210 19.000 -0.247 0.000 0.858 315 A HN 0.368 8.414 8.150 -0.173 0.000 0.496 316 V N 0.000 119.746 119.914 -0.280 0.000 2.409 316 V HA 0.000 nan 4.120 nan 0.000 0.244 316 V CA 0.000 62.111 62.300 -0.314 0.000 1.235 316 V CB 0.000 31.664 31.823 -0.265 0.000 1.184 316 V HN 0.000 7.855 8.190 -0.282 0.166 0.556