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 2erc_1_A DATA FIRST_RESID 10 DATA SEQUENCE QNFITSKHNI DKIMTNIRLN EHDNIFEIGS GKGHFTLELV QRCNFVTAIE DATA SEQUENCE IDHKLCKTTE NKLVDHDNFQ VLNKDILQFK FPKNQSYKIF GNIPYNISTD DATA SEQUENCE IIRKIVFDSI ADEIYLIVEY GFAKRLLNTK RSLALFLMAE VDISILSMVP DATA SEQUENCE REYFHPKPKV NSSLIRLNRK KSRISHKDKQ KYNYFVMKWV NKEYKKIFTK DATA SEQUENCE NQFNNSLKHA GIDDLNNISF EQFLSLFNSY KLFNK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 10 Q HA 0.000 nan 4.340 nan 0.000 0.214 10 Q C 0.000 176.161 176.000 0.269 0.000 1.003 10 Q CA 0.000 56.040 55.803 0.396 0.000 1.022 10 Q CB 0.000 28.855 28.738 0.194 0.000 1.108 11 N N 1.227 119.915 118.700 -0.021 0.000 2.938 11 N HA 0.054 4.794 4.740 -0.000 0.000 0.286 11 N C -0.294 175.218 175.510 0.004 0.000 1.316 11 N CA 0.456 53.533 53.050 0.045 0.000 1.063 11 N CB -0.110 38.365 38.487 -0.020 0.000 1.388 11 N HN 0.159 nan 8.380 nan 0.000 0.545 12 F N 0.105 120.242 119.950 0.312 0.000 2.562 12 F HA 0.290 4.817 4.527 -0.000 0.000 0.202 12 F C 2.070 178.028 175.800 0.263 0.000 1.177 12 F CA -0.566 57.594 58.000 0.266 0.000 0.937 12 F CB -0.364 38.744 39.000 0.180 0.000 1.520 12 F HN -0.088 nan 8.300 nan 0.000 0.667 13 I N 0.039 120.905 120.570 0.495 0.000 5.852 13 I HA -0.301 3.869 4.170 -0.000 0.000 0.156 13 I C -0.679 175.461 176.117 0.039 0.000 1.816 13 I CA 0.241 61.615 61.300 0.124 0.000 2.055 13 I CB -1.291 36.727 38.000 0.030 0.000 3.396 13 I HN 0.321 nan 8.210 nan 0.000 0.179 14 T N 1.786 116.424 114.554 0.139 0.000 2.806 14 T HA 0.579 4.929 4.350 -0.000 0.000 0.290 14 T C 0.008 174.717 174.700 0.015 0.000 0.966 14 T CA 0.403 62.556 62.100 0.089 0.000 1.060 14 T CB 1.263 70.246 68.868 0.192 0.000 0.927 14 T HN 0.592 nan 8.240 nan 0.000 0.485 15 S N 1.396 117.066 115.700 -0.050 0.000 3.214 15 S HA 0.071 4.541 4.470 -0.000 0.000 0.145 15 S C 0.377 174.933 174.600 -0.074 0.000 0.734 15 S CA -0.979 57.187 58.200 -0.056 0.000 0.772 15 S CB -0.609 62.545 63.200 -0.076 0.000 1.356 15 S HN 0.716 nan 8.310 nan 0.000 0.573 16 K N 1.554 121.908 120.400 -0.077 0.000 2.270 16 K HA -0.328 3.992 4.320 -0.000 0.000 0.208 16 K C 1.767 178.329 176.600 -0.064 0.000 1.041 16 K CA 2.497 58.728 56.287 -0.093 0.000 0.935 16 K CB -0.352 32.111 32.500 -0.062 0.000 0.731 16 K HN 0.817 nan 8.250 nan 0.000 0.482 17 H N -0.156 118.847 119.070 -0.110 0.000 2.428 17 H HA -0.017 4.538 4.556 -0.000 0.000 0.296 17 H C 1.377 176.654 175.328 -0.084 0.000 1.062 17 H CA 1.504 57.496 56.048 -0.093 0.000 1.350 17 H CB 0.236 29.942 29.762 -0.093 0.000 1.403 17 H HN 0.354 nan 8.280 nan 0.000 0.533 18 N N 0.810 119.558 118.700 0.080 0.000 2.220 18 N HA -0.048 4.692 4.740 -0.000 0.000 0.182 18 N C 1.920 177.435 175.510 0.008 0.000 1.023 18 N CA 0.582 53.689 53.050 0.095 0.000 0.856 18 N CB -0.012 38.512 38.487 0.062 0.000 0.997 18 N HN 0.343 nan 8.380 nan 0.000 0.429 19 I N 1.292 121.777 120.570 -0.141 0.000 3.387 19 I HA -0.137 4.033 4.170 -0.000 0.000 0.298 19 I C 0.513 176.503 176.117 -0.213 0.000 1.311 19 I CA 0.836 61.936 61.300 -0.333 0.000 1.318 19 I CB -0.136 37.499 38.000 -0.609 0.000 1.023 19 I HN -0.033 nan 8.210 nan 0.000 0.540 20 D N -0.420 119.897 120.400 -0.137 0.000 2.348 20 D HA 0.002 4.642 4.640 -0.000 0.000 0.283 20 D C 1.830 178.068 176.300 -0.104 0.000 1.096 20 D CA 0.226 54.144 54.000 -0.136 0.000 0.863 20 D CB 0.274 40.967 40.800 -0.178 0.000 1.465 20 D HN 0.151 nan 8.370 nan 0.000 0.515 21 K N 1.256 121.606 120.400 -0.084 0.000 2.305 21 K HA 0.059 4.379 4.320 -0.000 0.000 0.199 21 K C 2.068 178.690 176.600 0.036 0.000 1.047 21 K CA 0.509 56.776 56.287 -0.033 0.000 0.976 21 K CB 0.393 32.898 32.500 0.008 0.000 0.765 21 K HN 0.221 nan 8.250 nan 0.000 0.474 22 I N -2.755 117.859 120.570 0.073 0.000 3.081 22 I HA -0.012 4.158 4.170 -0.000 0.000 0.274 22 I C 1.637 177.816 176.117 0.103 0.000 1.178 22 I CA 0.060 61.430 61.300 0.116 0.000 1.460 22 I CB -0.063 38.054 38.000 0.194 0.000 1.137 22 I HN -0.078 nan 8.210 nan 0.000 0.443 23 M N 1.555 121.198 119.600 0.071 0.000 2.446 23 M HA -0.094 4.386 4.480 -0.000 0.000 0.263 23 M C 2.095 178.378 176.300 -0.029 0.000 1.066 23 M CA 1.297 56.600 55.300 0.004 0.000 1.087 23 M CB -1.548 31.018 32.600 -0.057 0.000 1.406 23 M HN 0.345 nan 8.290 nan 0.000 0.459 24 T N 1.854 116.400 114.554 -0.013 0.000 2.592 24 T HA -0.182 4.168 4.350 -0.000 0.000 0.267 24 T C 1.519 176.215 174.700 -0.006 0.000 1.060 24 T CA 1.758 63.848 62.100 -0.016 0.000 1.167 24 T CB -0.292 68.571 68.868 -0.007 0.000 0.863 24 T HN 0.429 nan 8.240 nan 0.000 0.431 25 N N 0.751 119.462 118.700 0.018 0.000 2.461 25 N HA 0.148 4.888 4.740 -0.000 0.000 0.188 25 N C 0.344 175.878 175.510 0.040 0.000 1.134 25 N CA 0.212 53.285 53.050 0.038 0.000 0.878 25 N CB 0.061 38.587 38.487 0.064 0.000 0.972 25 N HN 0.465 nan 8.380 nan 0.000 0.456 26 I N 0.892 121.435 120.570 -0.045 0.000 2.532 26 I HA 0.151 4.321 4.170 -0.000 0.000 0.292 26 I C 0.870 176.865 176.117 -0.203 0.000 1.014 26 I CA -0.367 60.789 61.300 -0.240 0.000 1.340 26 I CB 1.106 38.832 38.000 -0.456 0.000 1.422 26 I HN -0.318 nan 8.210 nan 0.000 0.528 27 R N 6.054 126.449 120.500 -0.175 0.000 3.559 27 R HA 0.480 4.820 4.340 -0.000 0.000 0.273 27 R C -0.980 175.318 176.300 -0.004 0.000 1.423 27 R CA -0.300 55.800 56.100 0.000 0.000 1.581 27 R CB 0.115 30.501 30.300 0.144 0.000 1.338 27 R HN 0.502 nan 8.270 nan 0.000 0.667 28 L N 1.063 122.237 121.223 -0.082 0.000 2.313 28 L HA 0.557 4.897 4.340 -0.000 0.000 0.268 28 L C -0.099 176.772 176.870 0.002 0.000 1.010 28 L CA -0.989 53.835 54.840 -0.026 0.000 0.814 28 L CB 1.790 43.797 42.059 -0.087 0.000 1.304 28 L HN 0.447 nan 8.230 nan 0.000 0.441 29 N N -2.061 116.667 118.700 0.047 0.000 3.339 29 N HA 0.113 4.853 4.740 -0.000 0.000 0.275 29 N C -1.419 174.161 175.510 0.117 0.000 1.514 29 N CA -0.918 52.182 53.050 0.083 0.000 0.879 29 N CB 0.734 39.292 38.487 0.119 0.000 1.557 29 N HN 0.421 nan 8.380 nan 0.000 0.524 30 E N -0.931 119.351 120.200 0.137 0.000 2.452 30 E HA 0.141 4.491 4.350 -0.000 0.000 0.293 30 E C -0.589 175.943 176.600 -0.112 0.000 1.535 30 E CA 0.186 56.599 56.400 0.022 0.000 1.816 30 E CB -0.357 29.319 29.700 -0.041 0.000 1.494 30 E HN 0.491 nan 8.360 nan 0.000 0.464 31 H N -1.335 117.753 119.070 0.030 0.000 3.787 31 H HA 0.120 4.676 4.556 -0.000 0.000 0.262 31 H C -0.625 174.739 175.328 0.060 0.000 1.181 31 H CA -0.415 55.656 56.048 0.038 0.000 1.159 31 H CB 0.732 30.514 29.762 0.033 0.000 1.563 31 H HN 0.056 nan 8.280 nan 0.000 0.699 32 D N 1.010 121.515 120.400 0.174 0.000 2.168 32 D HA 0.239 4.879 4.640 -0.000 0.000 0.246 32 D C -0.359 176.025 176.300 0.140 0.000 1.050 32 D CA -0.368 53.727 54.000 0.158 0.000 0.857 32 D CB 1.445 42.331 40.800 0.143 0.000 1.169 32 D HN 0.100 nan 8.370 nan 0.000 0.453 33 N N 1.436 120.243 118.700 0.178 0.000 2.408 33 N HA 0.475 5.215 4.740 -0.000 0.000 0.280 33 N C -0.207 175.401 175.510 0.163 0.000 1.002 33 N CA -0.499 52.645 53.050 0.156 0.000 0.907 33 N CB 1.684 40.276 38.487 0.176 0.000 1.161 33 N HN 0.446 nan 8.380 nan 0.000 0.488 34 I N -2.416 118.176 120.570 0.036 0.000 3.145 34 I HA 0.673 4.843 4.170 -0.000 0.000 0.313 34 I C -1.324 174.754 176.117 -0.065 0.000 1.122 34 I CA -0.960 60.423 61.300 0.138 0.000 0.987 34 I CB 1.887 39.998 38.000 0.185 0.000 1.236 34 I HN 0.072 nan 8.210 nan 0.000 0.453 35 F N 1.239 121.327 119.950 0.230 0.000 2.482 35 F HA 0.443 4.970 4.527 -0.000 0.000 0.331 35 F C -0.002 175.901 175.800 0.172 0.000 1.115 35 F CA -0.482 57.620 58.000 0.171 0.000 0.955 35 F CB 1.759 40.944 39.000 0.308 0.000 1.136 35 F HN 0.499 nan 8.300 nan 0.000 0.452 36 E N 3.362 123.714 120.200 0.253 0.000 2.089 36 E HA 0.278 4.628 4.350 -0.000 0.000 0.284 36 E C 0.501 177.212 176.600 0.184 0.000 1.023 36 E CA -0.050 56.482 56.400 0.220 0.000 0.819 36 E CB 0.297 30.066 29.700 0.115 0.000 1.076 36 E HN 0.464 nan 8.360 nan 0.000 0.396 37 I N 2.979 123.661 120.570 0.185 0.000 2.193 37 I HA 0.044 4.214 4.170 -0.000 0.000 0.240 37 I C 1.278 177.440 176.117 0.075 0.000 1.084 37 I CA 1.261 62.639 61.300 0.129 0.000 1.365 37 I CB -1.168 36.897 38.000 0.108 0.000 1.064 37 I HN 0.554 nan 8.210 nan 0.000 0.410 38 G N -1.125 107.722 108.800 0.079 0.000 2.471 38 G HA2 0.412 4.372 3.960 -0.000 0.000 0.332 38 G HA3 0.412 4.372 3.960 -0.000 0.000 0.332 38 G C 0.424 175.381 174.900 0.095 0.000 1.176 38 G CA -0.190 44.953 45.100 0.072 0.000 0.949 38 G HN 0.117 nan 8.290 nan 0.000 0.488 39 S N -0.816 114.922 115.700 0.063 0.000 2.444 39 S HA 0.371 4.841 4.470 -0.000 0.000 0.223 39 S C 1.799 176.397 174.600 -0.002 0.000 1.054 39 S CA 1.214 59.425 58.200 0.020 0.000 0.947 39 S CB -0.313 62.866 63.200 -0.036 0.000 0.850 39 S HN 1.802 nan 8.310 nan 0.000 0.527 40 G N 1.416 110.247 108.800 0.052 0.000 2.866 40 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.274 40 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.274 40 G C 0.061 174.897 174.900 -0.106 0.000 1.413 40 G CA 0.516 45.714 45.100 0.164 0.000 0.997 40 G HN 0.394 nan 8.290 nan 0.000 0.559 41 K N 0.592 120.699 120.400 -0.489 0.000 3.439 41 K HA 0.534 4.854 4.320 -0.000 0.000 0.170 41 K C 0.935 177.344 176.600 -0.319 0.000 1.035 41 K CA 1.322 57.459 56.287 -0.251 0.000 0.794 41 K CB 0.110 32.572 32.500 -0.063 0.000 0.795 41 K HN 2.169 nan 8.250 nan 0.000 0.519 42 G N 0.918 109.481 108.800 -0.394 0.000 2.435 42 G HA2 -0.513 3.447 3.960 -0.000 0.000 0.245 42 G HA3 -0.513 3.447 3.960 -0.000 0.000 0.245 42 G C 0.907 175.701 174.900 -0.177 0.000 1.073 42 G CA 1.419 46.380 45.100 -0.232 0.000 0.638 42 G HN 0.729 nan 8.290 nan 0.000 0.521 43 H N -0.773 118.327 119.070 0.050 0.000 2.266 43 H HA -0.147 4.409 4.556 -0.000 0.000 0.286 43 H C 2.165 177.445 175.328 -0.080 0.000 1.102 43 H CA 2.230 58.280 56.048 0.003 0.000 1.182 43 H CB -1.195 28.619 29.762 0.087 0.000 1.345 43 H HN 0.516 nan 8.280 nan 0.000 0.485 44 F N -0.229 120.056 119.950 0.557 0.000 2.219 44 F HA -0.024 4.503 4.527 -0.000 0.000 0.294 44 F C 2.963 178.765 175.800 0.003 0.000 1.086 44 F CA 1.384 59.521 58.000 0.228 0.000 1.330 44 F CB -0.605 38.601 39.000 0.343 0.000 1.047 44 F HN 0.373 nan 8.300 nan 0.000 0.495 45 T N 0.172 114.829 114.554 0.173 0.000 2.969 45 T HA -0.195 4.155 4.350 -0.000 0.000 0.271 45 T C 1.897 176.542 174.700 -0.092 0.000 1.127 45 T CA 1.132 63.234 62.100 0.004 0.000 1.102 45 T CB -0.383 68.462 68.868 -0.038 0.000 0.855 45 T HN 0.284 nan 8.240 nan 0.000 0.536 46 L N -0.297 120.871 121.223 -0.092 0.000 2.200 46 L HA 0.252 4.592 4.340 -0.000 0.000 0.200 46 L C 2.580 179.324 176.870 -0.209 0.000 1.072 46 L CA 1.145 55.880 54.840 -0.175 0.000 0.787 46 L CB -0.265 41.717 42.059 -0.128 0.000 0.957 46 L HN 0.170 nan 8.230 nan 0.000 0.459 47 E N 0.212 120.309 120.200 -0.172 0.000 2.160 47 E HA -0.225 4.125 4.350 -0.000 0.000 0.195 47 E C 1.996 178.490 176.600 -0.178 0.000 0.991 47 E CA 1.543 57.831 56.400 -0.187 0.000 0.810 47 E CB -0.179 29.371 29.700 -0.250 0.000 0.742 47 E HN 0.513 nan 8.360 nan 0.000 0.466 48 L N -1.157 119.961 121.223 -0.174 0.000 2.127 48 L HA -0.038 4.302 4.340 -0.000 0.000 0.203 48 L C 2.285 179.051 176.870 -0.175 0.000 1.080 48 L CA 0.394 55.129 54.840 -0.175 0.000 0.768 48 L CB -0.302 41.651 42.059 -0.178 0.000 0.924 48 L HN 0.005 nan 8.230 nan 0.000 0.444 49 V N 0.987 120.767 119.914 -0.223 0.000 2.527 49 V HA -0.318 3.802 4.120 -0.000 0.000 0.255 49 V C 2.388 178.361 176.094 -0.202 0.000 1.081 49 V CA 2.331 64.478 62.300 -0.255 0.000 1.092 49 V CB -0.776 30.831 31.823 -0.360 0.000 0.673 49 V HN 0.704 nan 8.190 nan 0.000 0.470 50 Q N -0.941 118.741 119.800 -0.197 0.000 2.352 50 Q HA 0.058 4.398 4.340 -0.000 0.000 0.212 50 Q C 2.142 178.110 176.000 -0.053 0.000 0.888 50 Q CA 0.273 56.035 55.803 -0.068 0.000 0.934 50 Q CB -0.026 28.710 28.738 -0.002 0.000 1.093 50 Q HN 0.461 nan 8.270 nan 0.000 0.523 51 R N -0.304 120.145 120.500 -0.084 0.000 2.112 51 R HA 0.208 4.548 4.340 -0.000 0.000 0.216 51 R C 0.053 176.327 176.300 -0.043 0.000 1.080 51 R CA 0.717 56.776 56.100 -0.067 0.000 0.996 51 R CB 0.494 30.734 30.300 -0.099 0.000 0.902 51 R HN 0.250 nan 8.270 nan 0.000 0.449 52 C N -0.327 118.943 119.300 -0.050 0.000 2.505 52 C HA 0.299 4.759 4.460 -0.000 0.000 0.358 52 C C 1.380 176.366 174.990 -0.007 0.000 1.226 52 C CA -1.167 57.842 59.018 -0.014 0.000 1.900 52 C CB 1.360 29.091 27.740 -0.016 0.000 2.306 52 C HN 0.496 nan 8.230 nan 0.000 0.512 53 N N 0.481 119.196 118.700 0.025 0.000 2.038 53 N HA -0.104 4.636 4.740 -0.000 0.000 0.192 53 N C 0.299 175.868 175.510 0.099 0.000 1.080 53 N CA 1.663 54.735 53.050 0.037 0.000 0.867 53 N CB -0.298 38.215 38.487 0.044 0.000 1.055 53 N HN 0.598 nan 8.380 nan 0.000 0.430 54 F N 0.056 119.958 119.950 -0.081 0.000 2.461 54 F HA 0.598 5.125 4.527 -0.000 0.000 0.332 54 F C -0.273 175.457 175.800 -0.117 0.000 1.073 54 F CA -0.781 57.151 58.000 -0.113 0.000 1.017 54 F CB 1.216 40.145 39.000 -0.119 0.000 1.301 54 F HN -0.066 nan 8.300 nan 0.000 0.492 55 V N 0.827 120.178 119.914 -0.938 0.000 3.120 55 V HA 0.485 4.605 4.120 -0.000 0.000 0.303 55 V C -1.249 174.269 176.094 -0.960 0.000 1.238 55 V CA -0.796 61.106 62.300 -0.664 0.000 1.008 55 V CB 2.336 33.910 31.823 -0.416 0.000 1.064 55 V HN 0.758 nan 8.190 nan 0.000 0.434 56 T N 2.694 116.898 114.554 -0.583 0.000 3.066 56 T HA 0.671 5.021 4.350 -0.000 0.000 0.318 56 T C -0.133 174.431 174.700 -0.227 0.000 0.979 56 T CA 0.035 61.875 62.100 -0.434 0.000 1.025 56 T CB 1.364 69.939 68.868 -0.488 0.000 1.002 56 T HN 1.049 nan 8.240 nan 0.000 0.453 57 A N 3.596 126.318 122.820 -0.162 0.000 2.246 57 A HA 0.960 5.280 4.320 -0.000 0.000 0.291 57 A C -0.357 177.171 177.584 -0.094 0.000 1.103 57 A CA -0.566 51.424 52.037 -0.078 0.000 0.844 57 A CB 0.455 19.413 19.000 -0.069 0.000 1.136 57 A HN 0.826 nan 8.150 nan 0.000 0.500 58 I N -0.331 120.196 120.570 -0.073 0.000 2.680 58 I HA 0.453 4.623 4.170 -0.000 0.000 0.291 58 I C -1.127 174.954 176.117 -0.059 0.000 1.244 58 I CA -0.156 61.073 61.300 -0.118 0.000 1.042 58 I CB 2.401 40.266 38.000 -0.224 0.000 1.277 58 I HN 0.785 nan 8.210 nan 0.000 0.423 59 E N 3.502 123.668 120.200 -0.057 0.000 2.400 59 E HA 0.336 4.686 4.350 -0.000 0.000 0.285 59 E C -0.368 176.215 176.600 -0.029 0.000 1.005 59 E CA -0.545 55.838 56.400 -0.028 0.000 0.816 59 E CB 1.896 31.581 29.700 -0.026 0.000 1.220 59 E HN 0.558 nan 8.360 nan 0.000 0.426 60 I N 0.944 121.509 120.570 -0.009 0.000 2.260 60 I HA 0.294 4.464 4.170 -0.000 0.000 0.237 60 I C 0.751 176.874 176.117 0.010 0.000 1.075 60 I CA 0.535 61.835 61.300 0.000 0.000 1.376 60 I CB -0.341 37.667 38.000 0.014 0.000 1.107 60 I HN 0.577 nan 8.210 nan 0.000 0.420 61 D N 0.920 121.331 120.400 0.019 0.000 2.586 61 D HA -0.202 4.438 4.640 -0.000 0.000 0.234 61 D C 1.573 177.902 176.300 0.049 0.000 1.132 61 D CA 0.701 54.726 54.000 0.041 0.000 0.860 61 D CB 0.297 41.118 40.800 0.036 0.000 1.159 61 D HN 0.439 nan 8.370 nan 0.000 0.490 62 H N 4.628 123.691 119.070 -0.012 0.000 2.390 62 H HA -0.206 4.350 4.556 -0.000 0.000 0.298 62 H C 1.715 177.032 175.328 -0.017 0.000 1.106 62 H CA 2.230 58.269 56.048 -0.015 0.000 1.297 62 H CB 0.149 29.903 29.762 -0.013 0.000 1.375 62 H HN 0.594 nan 8.280 nan 0.000 0.509 63 K N 0.345 120.874 120.400 0.215 0.000 1.980 63 K HA -0.169 4.151 4.320 -0.000 0.000 0.223 63 K C 2.446 179.021 176.600 -0.042 0.000 1.052 63 K CA 1.977 58.342 56.287 0.131 0.000 0.974 63 K CB -0.255 32.296 32.500 0.086 0.000 0.734 63 K HN 0.143 nan 8.250 nan 0.000 0.447 64 L N 1.279 122.479 121.223 -0.039 0.000 2.058 64 L HA -0.378 3.962 4.340 -0.000 0.000 0.226 64 L C 2.773 179.577 176.870 -0.110 0.000 1.089 64 L CA 2.163 56.962 54.840 -0.069 0.000 0.799 64 L CB -2.042 39.985 42.059 -0.053 0.000 0.900 64 L HN 0.589 nan 8.230 nan 0.000 0.442 65 C N -0.758 118.450 119.300 -0.154 0.000 2.403 65 C HA -0.164 4.296 4.460 -0.000 0.000 0.277 65 C C 2.856 177.735 174.990 -0.184 0.000 1.248 65 C CA 0.514 59.426 59.018 -0.177 0.000 1.762 65 C CB -0.752 26.853 27.740 -0.224 0.000 2.014 65 C HN 0.466 nan 8.230 nan 0.000 0.486 66 K N 1.103 121.363 120.400 -0.234 0.000 2.001 66 K HA -0.100 4.220 4.320 -0.000 0.000 0.208 66 K C 2.042 178.592 176.600 -0.084 0.000 1.048 66 K CA 1.918 58.113 56.287 -0.153 0.000 0.932 66 K CB -1.098 31.339 32.500 -0.105 0.000 0.715 66 K HN 0.475 nan 8.250 nan 0.000 0.437 67 T N 0.990 115.500 114.554 -0.074 0.000 2.565 67 T HA -0.206 4.144 4.350 -0.000 0.000 0.265 67 T C 1.895 176.558 174.700 -0.063 0.000 1.082 67 T CA 2.622 64.688 62.100 -0.057 0.000 1.173 67 T CB -0.721 68.109 68.868 -0.064 0.000 0.864 67 T HN 0.364 nan 8.240 nan 0.000 0.425 68 T N 1.072 115.576 114.554 -0.082 0.000 2.580 68 T HA -0.171 4.179 4.350 -0.000 0.000 0.265 68 T C 1.899 176.566 174.700 -0.055 0.000 1.063 68 T CA 1.793 63.846 62.100 -0.080 0.000 1.170 68 T CB -0.592 68.222 68.868 -0.091 0.000 0.863 68 T HN 0.448 nan 8.240 nan 0.000 0.418 69 E N 1.252 121.417 120.200 -0.058 0.000 2.301 69 E HA -0.262 4.088 4.350 -0.000 0.000 0.224 69 E C 1.833 178.429 176.600 -0.006 0.000 1.092 69 E CA 2.090 58.468 56.400 -0.035 0.000 0.913 69 E CB -0.207 29.459 29.700 -0.058 0.000 0.776 69 E HN 0.529 nan 8.360 nan 0.000 0.465 70 N N -0.620 118.073 118.700 -0.013 0.000 2.349 70 N HA -0.066 4.674 4.740 -0.000 0.000 0.180 70 N C 1.400 176.915 175.510 0.008 0.000 1.024 70 N CA 0.717 53.769 53.050 0.003 0.000 0.869 70 N CB -0.420 38.066 38.487 -0.002 0.000 1.022 70 N HN 0.083 nan 8.380 nan 0.000 0.433 71 K N 0.476 120.871 120.400 -0.009 0.000 2.589 71 K HA -0.029 4.291 4.320 -0.000 0.000 0.195 71 K C -0.333 176.270 176.600 0.004 0.000 1.042 71 K CA 0.478 56.760 56.287 -0.009 0.000 0.940 71 K CB -0.045 32.435 32.500 -0.033 0.000 0.776 71 K HN -0.019 nan 8.250 nan 0.000 0.487 72 L N 1.053 122.289 121.223 0.021 0.000 2.637 72 L HA 0.205 4.545 4.340 -0.000 0.000 0.241 72 L C -0.907 176.037 176.870 0.123 0.000 1.398 72 L CA -0.562 54.311 54.840 0.055 0.000 0.895 72 L CB 1.312 43.379 42.059 0.014 0.000 1.183 72 L HN -0.120 nan 8.230 nan 0.000 0.497 73 V N -2.924 117.068 119.914 0.130 0.000 2.850 73 V HA 0.684 4.804 4.120 -0.000 0.000 0.315 73 V C 0.589 176.707 176.094 0.040 0.000 1.064 73 V CA -0.719 61.633 62.300 0.087 0.000 0.979 73 V CB 1.672 33.522 31.823 0.045 0.000 1.039 73 V HN 0.469 nan 8.190 nan 0.000 0.452 74 D N 0.556 120.947 120.400 -0.015 0.000 2.945 74 D HA -0.200 4.440 4.640 -0.000 0.000 0.225 74 D C -0.329 175.807 176.300 -0.273 0.000 1.158 74 D CA 1.480 55.403 54.000 -0.128 0.000 0.805 74 D CB -1.458 39.241 40.800 -0.168 0.000 1.098 74 D HN 0.961 nan 8.370 nan 0.000 0.426 75 H N -0.165 118.898 119.070 -0.012 0.000 3.240 75 H HA 0.279 4.835 4.556 -0.000 0.000 0.326 75 H C -0.349 174.954 175.328 -0.040 0.000 1.015 75 H CA -0.354 55.673 56.048 -0.035 0.000 1.504 75 H CB 0.944 30.684 29.762 -0.036 0.000 1.754 75 H HN 0.124 nan 8.280 nan 0.000 0.505 76 D N 0.753 121.153 120.400 0.000 0.000 2.525 76 D HA 0.028 4.668 4.640 -0.000 0.000 0.229 76 D C -0.409 175.556 176.300 -0.559 0.000 1.202 76 D CA -0.465 53.383 54.000 -0.254 0.000 0.828 76 D CB -0.259 40.373 40.800 -0.280 0.000 1.008 76 D HN 0.121 nan 8.370 nan 0.000 0.493 77 N N 1.085 119.661 118.700 -0.207 0.000 3.188 77 N HA 0.207 4.947 4.740 -0.000 0.000 0.279 77 N C -0.323 174.972 175.510 -0.359 0.000 1.213 77 N CA -0.588 52.400 53.050 -0.105 0.000 1.138 77 N CB 0.008 38.414 38.487 -0.135 0.000 1.417 77 N HN 0.181 nan 8.380 nan 0.000 0.526 78 F N -0.659 119.329 119.950 0.062 0.000 2.362 78 F HA 0.423 4.950 4.527 -0.000 0.000 0.178 78 F C 0.520 176.168 175.800 -0.253 0.000 0.735 78 F CA -0.931 57.010 58.000 -0.097 0.000 1.023 78 F CB -0.504 38.526 39.000 0.049 0.000 2.259 78 F HN -0.037 nan 8.300 nan 0.000 0.720 79 Q N -0.232 119.765 119.800 0.328 0.000 2.486 79 Q HA -0.102 4.238 4.340 -0.000 0.000 0.277 79 Q C -0.721 175.254 176.000 -0.042 0.000 1.324 79 Q CA 0.623 56.492 55.803 0.110 0.000 0.738 79 Q CB -1.313 27.504 28.738 0.132 0.000 0.849 79 Q HN 0.815 nan 8.270 nan 0.000 0.311 80 V N 4.714 124.599 119.914 -0.047 0.000 2.711 80 V HA 0.226 4.346 4.120 -0.000 0.000 0.335 80 V C 0.240 176.285 176.094 -0.082 0.000 1.235 80 V CA -0.368 61.884 62.300 -0.079 0.000 1.250 80 V CB 0.385 32.161 31.823 -0.079 0.000 1.469 80 V HN 0.553 nan 8.190 nan 0.000 0.646 81 L N 2.811 123.988 121.223 -0.076 0.000 2.613 81 L HA 0.052 4.392 4.340 -0.000 0.000 0.304 81 L C 1.354 178.177 176.870 -0.079 0.000 1.266 81 L CA 1.190 55.988 54.840 -0.070 0.000 0.868 81 L CB 0.168 42.181 42.059 -0.077 0.000 1.111 81 L HN 0.735 nan 8.230 nan 0.000 0.515 82 N N 1.999 120.668 118.700 -0.052 0.000 2.598 82 N HA 0.146 4.886 4.740 -0.000 0.000 0.309 82 N C -0.434 175.066 175.510 -0.016 0.000 1.645 82 N CA -0.511 52.514 53.050 -0.041 0.000 0.936 82 N CB 0.554 39.020 38.487 -0.036 0.000 1.323 82 N HN 0.655 nan 8.380 nan 0.000 0.497 83 K N -0.003 120.384 120.400 -0.021 0.000 2.288 83 K HA 0.242 4.562 4.320 -0.000 0.000 0.234 83 K C -1.002 175.607 176.600 0.014 0.000 1.037 83 K CA -0.682 55.612 56.287 0.013 0.000 0.914 83 K CB 1.084 33.613 32.500 0.049 0.000 1.197 83 K HN -0.025 nan 8.250 nan 0.000 0.471 84 D N 1.525 121.950 120.400 0.041 0.000 2.339 84 D HA 0.014 4.654 4.640 -0.000 0.000 0.256 84 D C 0.975 177.325 176.300 0.082 0.000 1.214 84 D CA 0.025 54.055 54.000 0.051 0.000 0.877 84 D CB 0.562 41.393 40.800 0.052 0.000 1.111 84 D HN 0.481 nan 8.370 nan 0.000 0.478 85 I N 4.890 125.504 120.570 0.074 0.000 2.151 85 I HA -0.276 3.893 4.170 -0.000 0.000 0.243 85 I C 1.852 178.089 176.117 0.200 0.000 1.080 85 I CA 1.481 62.858 61.300 0.128 0.000 1.339 85 I CB -0.098 37.974 38.000 0.120 0.000 1.039 85 I HN 0.628 nan 8.210 nan 0.000 0.409 86 L N -0.261 121.047 121.223 0.142 0.000 2.089 86 L HA -0.278 4.062 4.340 -0.000 0.000 0.213 86 L C 2.294 179.236 176.870 0.120 0.000 1.079 86 L CA 1.394 56.311 54.840 0.129 0.000 0.758 86 L CB -1.074 41.037 42.059 0.087 0.000 0.891 86 L HN 0.388 nan 8.230 nan 0.000 0.433 87 Q N -0.702 119.162 119.800 0.106 0.000 2.424 87 Q HA 0.041 4.381 4.340 -0.000 0.000 0.204 87 Q C 0.544 176.587 176.000 0.071 0.000 0.933 87 Q CA -0.007 55.842 55.803 0.076 0.000 0.929 87 Q CB -0.095 28.681 28.738 0.062 0.000 1.037 87 Q HN 0.261 nan 8.270 nan 0.000 0.511 88 F N 2.599 122.516 119.950 -0.055 0.000 2.607 88 F HA -0.022 4.505 4.527 -0.000 0.000 0.374 88 F C 0.144 175.844 175.800 -0.168 0.000 1.104 88 F CA -0.076 57.823 58.000 -0.168 0.000 1.296 88 F CB 0.544 39.342 39.000 -0.338 0.000 1.085 88 F HN -0.278 nan 8.300 nan 0.000 0.584 89 K N 7.556 127.215 120.400 -1.234 0.000 2.296 89 K HA 0.214 4.534 4.320 -0.000 0.000 0.257 89 K C -0.857 175.009 176.600 -1.223 0.000 1.088 89 K CA -0.368 55.402 56.287 -0.862 0.000 0.980 89 K CB 0.236 32.475 32.500 -0.435 0.000 1.430 89 K HN 0.378 nan 8.250 nan 0.000 0.441 90 F N 4.223 123.650 119.950 -0.871 0.000 2.553 90 F HA 0.042 4.569 4.527 -0.000 0.000 0.356 90 F C -1.144 174.513 175.800 -0.240 0.000 1.142 90 F CA -1.416 56.256 58.000 -0.548 0.000 1.322 90 F CB 0.022 38.880 39.000 -0.238 0.000 1.126 90 F HN 0.398 nan 8.300 nan 0.000 0.599 91 P HA 0.029 nan 4.420 nan 0.000 0.269 91 P C -0.547 176.919 177.300 0.278 0.000 1.209 91 P CA -0.258 62.930 63.100 0.146 0.000 0.776 91 P CB 0.958 32.743 31.700 0.142 0.000 0.876 92 K N 1.587 122.095 120.400 0.179 0.000 2.537 92 K HA 0.158 4.478 4.320 -0.000 0.000 0.206 92 K C 0.895 177.573 176.600 0.130 0.000 1.041 92 K CA -0.078 56.298 56.287 0.148 0.000 1.090 92 K CB 0.148 32.694 32.500 0.077 0.000 0.833 92 K HN 0.457 nan 8.250 nan 0.000 0.493 93 N N -0.398 118.405 118.700 0.171 0.000 3.189 93 N HA -0.042 4.698 4.740 -0.000 0.000 0.204 93 N C 0.178 175.795 175.510 0.178 0.000 1.231 93 N CA -0.298 52.834 53.050 0.137 0.000 1.130 93 N CB -0.433 38.117 38.487 0.106 0.000 1.393 93 N HN 0.115 nan 8.380 nan 0.000 0.540 94 Q N 1.945 121.873 119.800 0.214 0.000 2.479 94 Q HA 0.197 4.537 4.340 -0.000 0.000 0.267 94 Q C -0.232 175.996 176.000 0.380 0.000 1.071 94 Q CA -0.092 55.859 55.803 0.246 0.000 0.935 94 Q CB 0.197 29.074 28.738 0.232 0.000 1.295 94 Q HN 0.448 nan 8.270 nan 0.000 0.476 95 S N 1.092 116.965 115.700 0.289 0.000 2.578 95 S HA 0.697 5.167 4.470 -0.000 0.000 0.283 95 S C -0.826 173.980 174.600 0.344 0.000 1.195 95 S CA -0.533 57.779 58.200 0.187 0.000 1.050 95 S CB 0.557 63.805 63.200 0.080 0.000 1.012 95 S HN 0.761 nan 8.310 nan 0.000 0.511 96 Y N -1.361 119.048 120.300 0.181 0.000 2.818 96 Y HA 0.696 5.246 4.550 0.000 0.000 0.341 96 Y C -1.013 175.021 175.900 0.224 0.000 1.283 96 Y CA -1.420 56.816 58.100 0.226 0.000 1.075 96 Y CB 0.452 39.119 38.460 0.345 0.000 1.370 96 Y HN 0.635 nan 8.280 nan 0.000 0.448 97 K N 0.585 121.249 120.400 0.439 0.000 2.307 97 K HA 0.824 5.144 4.320 -0.000 0.000 0.239 97 K C -1.508 175.388 176.600 0.493 0.000 1.083 97 K CA -1.072 55.418 56.287 0.338 0.000 0.913 97 K CB 2.320 34.999 32.500 0.297 0.000 1.322 97 K HN 0.670 nan 8.250 nan 0.000 0.514 98 I N 0.915 121.719 120.570 0.391 0.000 2.743 98 I HA 0.303 4.473 4.170 -0.000 0.000 0.292 98 I C -1.764 174.575 176.117 0.370 0.000 1.343 98 I CA -0.677 60.860 61.300 0.395 0.000 1.038 98 I CB 2.010 40.161 38.000 0.252 0.000 1.311 98 I HN 0.475 nan 8.210 nan 0.000 0.426 99 F N 3.631 123.696 119.950 0.192 0.000 2.578 99 F HA 0.828 5.355 4.527 -0.000 0.000 0.311 99 F C -0.369 175.464 175.800 0.056 0.000 1.094 99 F CA -0.374 57.695 58.000 0.114 0.000 0.923 99 F CB 2.364 41.409 39.000 0.075 0.000 1.230 99 F HN 0.335 nan 8.300 nan 0.000 0.450 100 G N 3.933 112.354 108.800 -0.631 0.000 2.668 100 G HA2 0.151 4.111 3.960 -0.000 0.000 0.284 100 G HA3 0.151 4.111 3.960 -0.000 0.000 0.284 100 G C -1.857 172.771 174.900 -0.453 0.000 1.456 100 G CA -0.744 44.166 45.100 -0.316 0.000 1.214 100 G HN 0.586 nan 8.290 nan 0.000 0.568 101 N N 2.823 121.365 118.700 -0.263 0.000 3.271 101 N HA 0.113 4.853 4.740 -0.000 0.000 0.303 101 N C 0.338 175.818 175.510 -0.051 0.000 1.415 101 N CA -0.383 52.544 53.050 -0.205 0.000 1.159 101 N CB 0.472 38.838 38.487 -0.201 0.000 1.432 101 N HN 0.525 nan 8.380 nan 0.000 0.521 102 I N 1.117 121.629 120.570 -0.096 0.000 3.856 102 I HA 0.285 4.455 4.170 -0.000 0.000 0.333 102 I C -2.156 173.885 176.117 -0.126 0.000 1.525 102 I CA -1.719 59.550 61.300 -0.051 0.000 1.173 102 I CB 0.475 38.463 38.000 -0.019 0.000 1.175 102 I HN 0.051 nan 8.210 nan 0.000 0.424 103 P HA -0.048 nan 4.420 nan 0.000 0.267 103 P C -1.185 175.769 177.300 -0.577 0.000 1.200 103 P CA 0.775 63.556 63.100 -0.532 0.000 0.772 103 P CB 0.109 31.294 31.700 -0.860 0.000 0.855 104 Y N 0.438 120.688 120.300 -0.082 0.000 2.772 104 Y HA -0.211 4.339 4.550 -0.000 0.000 0.057 104 Y C 1.384 177.251 175.900 -0.056 0.000 1.956 104 Y CA 0.691 58.740 58.100 -0.084 0.000 1.202 104 Y CB -2.743 35.659 38.460 -0.097 0.000 1.862 104 Y HN 0.800 nan 8.280 nan 0.000 0.294 105 N N -0.450 118.279 118.700 0.047 0.000 2.879 105 N HA -0.198 4.542 4.740 -0.000 0.000 0.156 105 N C -0.290 175.220 175.510 0.000 0.000 1.554 105 N CA 0.616 53.682 53.050 0.026 0.000 2.252 105 N CB -0.751 37.761 38.487 0.043 0.000 1.232 105 N HN 0.491 nan 8.380 nan 0.000 0.861 106 I N 3.245 123.806 120.570 -0.014 0.000 2.452 106 I HA 0.270 4.440 4.170 -0.000 0.000 0.287 106 I C 0.945 177.031 176.117 -0.052 0.000 1.079 106 I CA 0.304 61.625 61.300 0.035 0.000 1.387 106 I CB 0.826 38.908 38.000 0.138 0.000 1.404 106 I HN 0.316 nan 8.210 nan 0.000 0.522 107 S N 3.681 119.388 115.700 0.011 0.000 2.721 107 S HA 0.500 4.970 4.470 -0.000 0.000 0.296 107 S C 0.988 175.668 174.600 0.133 0.000 1.093 107 S CA 0.228 58.399 58.200 -0.047 0.000 0.959 107 S CB 0.887 64.080 63.200 -0.012 0.000 1.301 107 S HN 0.666 nan 8.310 nan 0.000 0.550 108 T N -2.487 112.135 114.554 0.112 0.000 3.040 108 T HA 0.168 4.518 4.350 -0.000 0.000 0.252 108 T C 0.733 175.510 174.700 0.130 0.000 1.064 108 T CA 0.534 62.753 62.100 0.198 0.000 1.110 108 T CB -0.635 68.331 68.868 0.163 0.000 0.921 108 T HN 0.401 nan 8.240 nan 0.000 0.480 109 D N 1.910 122.363 120.400 0.089 0.000 2.219 109 D HA 0.049 4.689 4.640 -0.000 0.000 0.205 109 D C 1.992 178.341 176.300 0.080 0.000 0.970 109 D CA 0.763 54.810 54.000 0.079 0.000 0.851 109 D CB -0.191 40.645 40.800 0.060 0.000 0.943 109 D HN 0.611 nan 8.370 nan 0.000 0.488 110 I N -0.914 119.706 120.570 0.082 0.000 2.584 110 I HA -0.089 4.081 4.170 -0.000 0.000 0.255 110 I C 1.939 178.082 176.117 0.043 0.000 1.145 110 I CA 0.295 61.641 61.300 0.077 0.000 1.462 110 I CB -0.153 37.893 38.000 0.077 0.000 1.102 110 I HN -0.121 nan 8.210 nan 0.000 0.433 111 I N 1.682 122.281 120.570 0.049 0.000 2.614 111 I HA -0.150 4.020 4.170 -0.000 0.000 0.258 111 I C 2.651 178.699 176.117 -0.115 0.000 1.189 111 I CA 1.427 62.703 61.300 -0.039 0.000 1.462 111 I CB -0.812 37.184 38.000 -0.007 0.000 1.092 111 I HN 0.309 nan 8.210 nan 0.000 0.442 112 R N 0.371 120.861 120.500 -0.017 0.000 2.057 112 R HA -0.130 4.210 4.340 -0.000 0.000 0.224 112 R C 2.179 178.468 176.300 -0.019 0.000 1.136 112 R CA 0.755 56.866 56.100 0.018 0.000 0.968 112 R CB -0.268 30.144 30.300 0.187 0.000 0.863 112 R HN 0.018 nan 8.270 nan 0.000 0.433 113 K N 1.476 121.895 120.400 0.031 0.000 2.001 113 K HA -0.204 4.116 4.320 -0.000 0.000 0.223 113 K C 1.830 178.366 176.600 -0.108 0.000 1.055 113 K CA 1.826 58.143 56.287 0.050 0.000 0.965 113 K CB -0.676 31.909 32.500 0.142 0.000 0.730 113 K HN -0.036 nan 8.250 nan 0.000 0.449 114 I N 0.402 120.870 120.570 -0.169 0.000 2.121 114 I HA -0.301 3.869 4.170 -0.000 0.000 0.243 114 I C 2.344 178.219 176.117 -0.403 0.000 1.047 114 I CA 1.504 62.595 61.300 -0.349 0.000 1.308 114 I CB -1.280 36.600 38.000 -0.200 0.000 1.015 114 I HN 0.111 nan 8.210 nan 0.000 0.410 115 V N -0.885 118.776 119.914 -0.421 0.000 2.426 115 V HA -0.095 4.025 4.120 -0.000 0.000 0.242 115 V C 2.001 177.772 176.094 -0.537 0.000 1.036 115 V CA 1.138 63.093 62.300 -0.575 0.000 1.044 115 V CB -0.555 30.737 31.823 -0.884 0.000 0.688 115 V HN 0.131 nan 8.190 nan 0.000 0.462 116 F N -0.125 119.772 119.950 -0.089 0.000 2.754 116 F HA 0.222 4.749 4.527 -0.000 0.000 0.297 116 F C 1.431 177.194 175.800 -0.062 0.000 1.122 116 F CA 0.332 58.294 58.000 -0.064 0.000 1.400 116 F CB -0.136 38.838 39.000 -0.043 0.000 1.117 116 F HN 0.181 nan 8.300 nan 0.000 0.587 117 D N -0.122 120.293 120.400 0.025 0.000 2.501 117 D HA 0.164 4.804 4.640 -0.000 0.000 0.226 117 D C -0.090 176.184 176.300 -0.042 0.000 1.198 117 D CA 0.103 54.117 54.000 0.024 0.000 0.830 117 D CB 0.251 41.094 40.800 0.072 0.000 1.014 117 D HN 0.104 nan 8.370 nan 0.000 0.496 118 S N -0.804 114.809 115.700 -0.146 0.000 2.607 118 S HA 0.370 4.840 4.470 -0.000 0.000 0.273 118 S C 0.311 174.834 174.600 -0.128 0.000 1.148 118 S CA -0.971 57.137 58.200 -0.153 0.000 0.833 118 S CB 0.859 63.720 63.200 -0.565 0.000 1.130 118 S HN 0.157 nan 8.310 nan 0.000 0.470 119 I N -1.068 119.448 120.570 -0.090 0.000 3.889 119 I HA 0.610 4.780 4.170 -0.000 0.000 0.332 119 I C 0.590 176.462 176.117 -0.409 0.000 1.493 119 I CA -0.789 60.406 61.300 -0.176 0.000 1.158 119 I CB -0.393 37.555 38.000 -0.087 0.000 1.117 119 I HN 0.713 nan 8.210 nan 0.000 0.411 120 A N 1.573 124.099 122.820 -0.489 0.000 2.580 120 A HA -0.022 4.298 4.320 -0.000 0.000 0.244 120 A C 0.615 178.000 177.584 -0.332 0.000 1.045 120 A CA 0.487 52.196 52.037 -0.548 0.000 0.761 120 A CB -0.100 18.754 19.000 -0.243 0.000 0.962 120 A HN 0.575 nan 8.150 nan 0.000 0.512 121 D N 1.114 121.346 120.400 -0.279 0.000 2.103 121 D HA 0.007 4.647 4.640 -0.000 0.000 0.199 121 D C 0.498 176.722 176.300 -0.127 0.000 0.978 121 D CA 1.572 55.476 54.000 -0.160 0.000 0.829 121 D CB 0.199 40.942 40.800 -0.096 0.000 0.981 121 D HN 0.770 nan 8.370 nan 0.000 0.464 122 E N -0.355 119.794 120.200 -0.084 0.000 2.314 122 E HA 0.535 4.885 4.350 -0.000 0.000 0.272 122 E C -0.894 175.650 176.600 -0.094 0.000 0.884 122 E CA -0.548 55.781 56.400 -0.118 0.000 0.753 122 E CB 2.754 32.428 29.700 -0.043 0.000 1.213 122 E HN -0.054 nan 8.360 nan 0.000 0.432 123 I N 3.135 123.559 120.570 -0.243 0.000 2.439 123 I HA 0.279 4.449 4.170 -0.000 0.000 0.283 123 I C -1.308 174.639 176.117 -0.283 0.000 1.023 123 I CA -0.584 60.614 61.300 -0.170 0.000 1.100 123 I CB 0.768 38.648 38.000 -0.200 0.000 1.238 123 I HN 0.407 nan 8.210 nan 0.000 0.445 124 Y N 7.235 127.504 120.300 -0.050 0.000 2.342 124 Y HA 0.769 5.319 4.550 -0.000 0.000 0.334 124 Y C -0.027 175.661 175.900 -0.354 0.000 1.067 124 Y CA -0.851 57.188 58.100 -0.102 0.000 1.128 124 Y CB 1.591 40.110 38.460 0.099 0.000 1.200 124 Y HN 0.342 nan 8.280 nan 0.000 0.464 125 L N 1.851 122.931 121.223 -0.240 0.000 2.643 125 L HA 0.612 4.952 4.340 -0.000 0.000 0.257 125 L C -1.774 174.927 176.870 -0.281 0.000 0.922 125 L CA -0.948 53.645 54.840 -0.412 0.000 0.909 125 L CB 1.362 43.238 42.059 -0.306 0.000 1.424 125 L HN 0.471 nan 8.230 nan 0.000 0.422 126 I N 3.793 124.181 120.570 -0.303 0.000 2.441 126 I HA 0.620 4.790 4.170 -0.000 0.000 0.287 126 I C 0.160 176.195 176.117 -0.136 0.000 1.049 126 I CA -0.807 60.412 61.300 -0.134 0.000 1.381 126 I CB 1.561 39.545 38.000 -0.026 0.000 1.409 126 I HN 0.564 nan 8.210 nan 0.000 0.523 127 V N 1.604 121.466 119.914 -0.086 0.000 3.012 127 V HA 0.450 4.570 4.120 -0.000 0.000 0.307 127 V C -0.418 175.670 176.094 -0.010 0.000 1.166 127 V CA -1.081 61.188 62.300 -0.051 0.000 0.974 127 V CB 1.725 33.523 31.823 -0.041 0.000 1.040 127 V HN 0.815 nan 8.190 nan 0.000 0.428 128 E N 1.450 121.639 120.200 -0.018 0.000 2.608 128 E HA -0.050 4.300 4.350 -0.000 0.000 0.259 128 E C 0.460 177.142 176.600 0.136 0.000 0.951 128 E CA 0.485 56.915 56.400 0.051 0.000 0.945 128 E CB 0.298 30.046 29.700 0.080 0.000 0.916 128 E HN 0.814 nan 8.360 nan 0.000 0.477 129 Y N 4.383 124.716 120.300 0.056 0.000 2.241 129 Y HA -0.183 4.367 4.550 -0.000 0.000 0.286 129 Y C 1.779 177.719 175.900 0.067 0.000 1.166 129 Y CA 2.163 60.290 58.100 0.046 0.000 1.203 129 Y CB -0.354 38.131 38.460 0.041 0.000 0.977 129 Y HN 0.636 nan 8.280 nan 0.000 0.529 130 G N -1.004 107.766 108.800 -0.050 0.000 2.448 130 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.218 130 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.218 130 G C 1.474 176.367 174.900 -0.011 0.000 1.135 130 G CA 0.575 45.618 45.100 -0.094 0.000 0.784 130 G HN 0.470 nan 8.290 nan 0.000 0.543 131 F N 2.565 122.434 119.950 -0.135 0.000 2.502 131 F HA 0.302 4.829 4.527 -0.000 0.000 0.298 131 F C 2.408 178.123 175.800 -0.141 0.000 1.111 131 F CA -0.011 57.923 58.000 -0.110 0.000 1.445 131 F CB -0.362 38.584 39.000 -0.089 0.000 1.081 131 F HN 0.221 nan 8.300 nan 0.000 0.558 132 A N 1.365 124.095 122.820 -0.150 0.000 1.855 132 A HA -0.221 4.099 4.320 -0.000 0.000 0.215 132 A C 2.328 179.774 177.584 -0.230 0.000 1.191 132 A CA 1.975 53.848 52.037 -0.274 0.000 0.613 132 A CB -0.795 18.029 19.000 -0.293 0.000 0.829 132 A HN 0.490 nan 8.150 nan 0.000 0.442 133 K N -0.596 119.666 120.400 -0.229 0.000 2.097 133 K HA -0.209 4.111 4.320 -0.000 0.000 0.206 133 K C 1.956 178.520 176.600 -0.059 0.000 1.049 133 K CA 1.692 57.897 56.287 -0.136 0.000 0.933 133 K CB -0.292 32.134 32.500 -0.122 0.000 0.717 133 K HN 0.188 nan 8.250 nan 0.000 0.442 134 R N 1.370 121.867 120.500 -0.005 0.000 2.185 134 R HA -0.062 4.278 4.340 -0.000 0.000 0.247 134 R C 1.648 177.971 176.300 0.037 0.000 1.159 134 R CA 1.628 57.779 56.100 0.085 0.000 0.988 134 R CB -0.384 30.085 30.300 0.281 0.000 0.871 134 R HN 0.501 nan 8.270 nan 0.000 0.458 135 L N -1.229 119.949 121.223 -0.075 0.000 2.556 135 L HA 0.192 4.532 4.340 -0.000 0.000 0.226 135 L C 1.301 178.105 176.870 -0.110 0.000 1.089 135 L CA 0.032 54.798 54.840 -0.123 0.000 0.864 135 L CB 0.135 42.026 42.059 -0.280 0.000 1.067 135 L HN 0.079 nan 8.230 nan 0.000 0.477 136 L N 0.761 121.923 121.223 -0.102 0.000 2.653 136 L HA 0.117 4.457 4.340 -0.000 0.000 0.231 136 L C 0.003 176.850 176.870 -0.039 0.000 1.153 136 L CA -0.176 54.612 54.840 -0.086 0.000 0.933 136 L CB -0.183 41.820 42.059 -0.094 0.000 1.175 136 L HN 0.379 nan 8.230 nan 0.000 0.473 137 N N -1.922 116.772 118.700 -0.010 0.000 2.269 137 N HA 0.302 5.042 4.740 -0.000 0.000 0.304 137 N C -0.001 175.542 175.510 0.056 0.000 1.072 137 N CA -0.593 52.474 53.050 0.028 0.000 0.802 137 N CB 1.059 39.568 38.487 0.036 0.000 1.348 137 N HN -0.030 nan 8.380 nan 0.000 0.484 138 T N -1.278 113.330 114.554 0.091 0.000 2.689 138 T HA 0.181 4.531 4.350 -0.000 0.000 0.308 138 T C 0.433 175.235 174.700 0.169 0.000 1.021 138 T CA -0.436 61.742 62.100 0.131 0.000 0.973 138 T CB 0.048 69.028 68.868 0.187 0.000 1.113 138 T HN 0.708 nan 8.240 nan 0.000 0.522 139 K N 0.362 120.923 120.400 0.269 0.000 3.451 139 K HA -0.176 4.144 4.320 -0.000 0.000 0.273 139 K C -0.505 176.184 176.600 0.149 0.000 0.944 139 K CA 0.794 57.240 56.287 0.265 0.000 0.734 139 K CB -1.241 31.392 32.500 0.222 0.000 1.437 139 K HN 0.920 nan 8.250 nan 0.000 0.454 140 R N -0.344 120.234 120.500 0.129 0.000 3.233 140 R HA 0.032 4.372 4.340 -0.000 0.000 0.301 140 R C 1.079 177.427 176.300 0.079 0.000 1.018 140 R CA 0.604 56.763 56.100 0.098 0.000 0.989 140 R CB -0.327 30.024 30.300 0.084 0.000 1.393 140 R HN 0.195 nan 8.270 nan 0.000 0.370 141 S N 4.110 119.867 115.700 0.095 0.000 2.372 141 S HA -0.230 4.240 4.470 -0.000 0.000 0.227 141 S C 1.795 176.521 174.600 0.210 0.000 1.044 141 S CA 1.229 59.449 58.200 0.034 0.000 1.050 141 S CB -0.315 63.049 63.200 0.273 0.000 0.901 141 S HN 0.542 nan 8.310 nan 0.000 0.447 142 L N 2.236 123.660 121.223 0.335 0.000 2.034 142 L HA -0.218 4.122 4.340 -0.000 0.000 0.217 142 L C 2.734 179.764 176.870 0.265 0.000 1.077 142 L CA 2.736 57.792 54.840 0.360 0.000 0.769 142 L CB -1.887 40.313 42.059 0.235 0.000 0.890 142 L HN 0.502 nan 8.230 nan 0.000 0.435 143 A N -0.251 122.642 122.820 0.122 0.000 1.855 143 A HA -0.169 4.151 4.320 -0.000 0.000 0.215 143 A C 2.240 179.829 177.584 0.008 0.000 1.191 143 A CA 1.540 53.595 52.037 0.031 0.000 0.613 143 A CB -0.745 18.254 19.000 -0.001 0.000 0.829 143 A HN 0.528 nan 8.150 nan 0.000 0.442 144 L N -1.823 119.370 121.223 -0.050 0.000 2.187 144 L HA -0.180 4.160 4.340 -0.000 0.000 0.213 144 L C 2.349 179.219 176.870 0.001 0.000 1.100 144 L CA 1.037 55.790 54.840 -0.145 0.000 0.765 144 L CB -0.533 41.155 42.059 -0.618 0.000 0.904 144 L HN 0.348 nan 8.230 nan 0.000 0.437 145 F N -0.294 119.771 119.950 0.191 0.000 2.118 145 F HA -0.075 4.452 4.527 -0.000 0.000 0.293 145 F C 2.223 178.248 175.800 0.375 0.000 1.102 145 F CA 0.982 59.147 58.000 0.275 0.000 1.247 145 F CB -0.666 38.423 39.000 0.148 0.000 1.017 145 F HN -0.148 nan 8.300 nan 0.000 0.475 146 L N -0.619 120.933 121.223 0.548 0.000 2.046 146 L HA -0.245 4.095 4.340 -0.000 0.000 0.208 146 L C 2.289 179.162 176.870 0.004 0.000 1.077 146 L CA 1.338 56.337 54.840 0.266 0.000 0.747 146 L CB -0.842 41.218 42.059 0.002 0.000 0.896 146 L HN 0.159 nan 8.230 nan 0.000 0.432 147 M N -0.269 119.224 119.600 -0.179 0.000 2.629 147 M HA -0.116 4.364 4.480 -0.000 0.000 0.257 147 M C 2.039 178.029 176.300 -0.517 0.000 1.071 147 M CA 1.160 56.096 55.300 -0.607 0.000 1.077 147 M CB -0.453 31.366 32.600 -1.300 0.000 1.423 147 M HN 0.300 nan 8.290 nan 0.000 0.508 148 A N 0.770 123.562 122.820 -0.048 0.000 2.238 148 A HA -0.067 4.253 4.320 -0.000 0.000 0.208 148 A C 1.660 179.232 177.584 -0.021 0.000 1.177 148 A CA 1.045 53.114 52.037 0.053 0.000 0.804 148 A CB -0.265 18.664 19.000 -0.119 0.000 0.823 148 A HN 0.694 nan 8.150 nan 0.000 0.482 149 E N -1.146 119.040 120.200 -0.025 0.000 3.001 149 E HA 0.190 4.540 4.350 -0.000 0.000 0.211 149 E C 0.309 176.852 176.600 -0.095 0.000 1.026 149 E CA 0.342 56.720 56.400 -0.035 0.000 1.614 149 E CB -0.336 29.380 29.700 0.026 0.000 1.672 149 E HN 0.328 nan 8.360 nan 0.000 0.869 150 V N 0.709 120.541 119.914 -0.136 0.000 2.863 150 V HA 0.420 4.540 4.120 -0.000 0.000 0.307 150 V C -0.270 175.700 176.094 -0.207 0.000 1.061 150 V CA -0.739 61.451 62.300 -0.184 0.000 1.024 150 V CB 1.683 33.366 31.823 -0.234 0.000 1.049 150 V HN 0.256 nan 8.190 nan 0.000 0.471 151 D N 2.659 122.941 120.400 -0.196 0.000 2.441 151 D HA 0.361 5.001 4.640 -0.000 0.000 0.231 151 D C -0.787 175.397 176.300 -0.193 0.000 1.073 151 D CA -0.429 53.456 54.000 -0.191 0.000 0.850 151 D CB 1.374 42.087 40.800 -0.146 0.000 1.062 151 D HN 0.466 nan 8.370 nan 0.000 0.524 152 I N 2.780 123.228 120.570 -0.203 0.000 2.395 152 I HA 0.211 4.381 4.170 -0.000 0.000 0.289 152 I C 0.454 176.484 176.117 -0.144 0.000 1.023 152 I CA -0.004 61.182 61.300 -0.190 0.000 1.350 152 I CB 1.427 39.305 38.000 -0.203 0.000 1.409 152 I HN 0.328 nan 8.210 nan 0.000 0.507 153 S N 5.982 121.604 115.700 -0.129 0.000 2.533 153 S HA 0.612 5.082 4.470 -0.000 0.000 0.271 153 S C -0.815 173.752 174.600 -0.055 0.000 1.143 153 S CA -0.960 57.191 58.200 -0.080 0.000 0.891 153 S CB 1.294 64.455 63.200 -0.065 0.000 1.105 153 S HN 0.264 nan 8.310 nan 0.000 0.468 154 I N 3.163 123.725 120.570 -0.013 0.000 2.471 154 I HA 0.172 4.342 4.170 -0.000 0.000 0.286 154 I C 0.623 176.754 176.117 0.023 0.000 1.079 154 I CA -0.420 60.894 61.300 0.023 0.000 1.398 154 I CB 1.125 39.169 38.000 0.073 0.000 1.403 154 I HN 0.745 nan 8.210 nan 0.000 0.530 155 L N 5.369 126.614 121.223 0.037 0.000 2.467 155 L HA 0.257 4.597 4.340 -0.000 0.000 0.213 155 L C 0.739 177.640 176.870 0.053 0.000 1.053 155 L CA 1.207 56.081 54.840 0.057 0.000 0.847 155 L CB 0.173 42.296 42.059 0.107 0.000 1.075 155 L HN 0.655 nan 8.230 nan 0.000 0.479 156 S N -2.033 113.696 115.700 0.048 0.000 2.727 156 S HA 0.675 5.145 4.470 -0.000 0.000 0.278 156 S C -0.869 173.736 174.600 0.008 0.000 1.186 156 S CA -0.695 57.521 58.200 0.027 0.000 0.836 156 S CB 2.030 65.254 63.200 0.040 0.000 1.186 156 S HN -0.116 nan 8.310 nan 0.000 0.499 157 M N 1.104 120.685 119.600 -0.030 0.000 2.775 157 M HA 0.627 5.107 4.480 -0.000 0.000 0.296 157 M C -1.180 175.051 176.300 -0.116 0.000 1.248 157 M CA -0.717 54.546 55.300 -0.061 0.000 0.800 157 M CB 1.673 34.209 32.600 -0.106 0.000 1.765 157 M HN 0.427 nan 8.290 nan 0.000 0.472 158 V N 1.715 121.546 119.914 -0.138 0.000 2.546 158 V HA 0.239 4.359 4.120 -0.000 0.000 0.260 158 V C -2.306 173.593 176.094 -0.325 0.000 0.933 158 V CA -1.079 61.037 62.300 -0.306 0.000 0.994 158 V CB 0.888 32.690 31.823 -0.034 0.000 1.160 158 V HN 0.608 nan 8.190 nan 0.000 0.523 159 P HA 0.142 nan 4.420 nan 0.000 0.293 159 P C 0.847 178.135 177.300 -0.019 0.000 1.285 159 P CA -0.156 62.843 63.100 -0.168 0.000 0.775 159 P CB 0.345 31.981 31.700 -0.107 0.000 1.351 160 R N -0.479 120.121 120.500 0.166 0.000 3.349 160 R HA -0.246 4.094 4.340 -0.000 0.000 0.642 160 R C -0.210 176.278 176.300 0.312 0.000 0.241 160 R CA 1.605 57.867 56.100 0.271 0.000 1.971 160 R CB -1.049 29.483 30.300 0.386 0.000 0.807 160 R HN 0.447 nan 8.270 nan 0.000 0.642 161 E N 0.636 121.017 120.200 0.301 0.000 2.830 161 E HA 0.058 4.408 4.350 -0.000 0.000 0.225 161 E C 0.197 176.974 176.600 0.295 0.000 1.109 161 E CA -0.029 56.543 56.400 0.288 0.000 1.392 161 E CB -0.007 29.791 29.700 0.164 0.000 1.349 161 E HN 0.406 nan 8.360 nan 0.000 0.433 162 Y N -0.660 119.645 120.300 0.007 0.000 2.516 162 Y HA -0.223 4.327 4.550 -0.000 0.000 0.284 162 Y C 1.208 176.968 175.900 -0.233 0.000 1.166 162 Y CA 1.027 59.025 58.100 -0.170 0.000 1.350 162 Y CB -0.460 37.806 38.460 -0.322 0.000 0.967 162 Y HN 0.203 nan 8.280 nan 0.000 0.568 163 F N -3.645 116.487 119.950 0.304 0.000 2.484 163 F HA 0.212 4.739 4.527 -0.000 0.000 0.268 163 F C 1.721 177.630 175.800 0.183 0.000 0.965 163 F CA 0.973 59.160 58.000 0.312 0.000 1.119 163 F CB -0.102 39.134 39.000 0.393 0.000 1.153 163 F HN -0.054 nan 8.300 nan 0.000 0.689 164 H N -2.323 116.898 119.070 0.251 0.000 4.748 164 H HA 0.061 4.617 4.556 -0.000 0.000 0.312 164 H C -2.394 172.967 175.328 0.055 0.000 1.287 164 H CA -0.184 55.825 56.048 -0.064 0.000 0.658 164 H CB -0.127 29.506 29.762 -0.214 0.000 1.452 164 H HN -0.222 nan 8.280 nan 0.000 0.608 165 P HA 0.132 nan 4.420 nan 0.000 0.301 165 P C -0.228 177.072 177.300 0.000 0.000 1.369 165 P CA 0.890 63.973 63.100 -0.030 0.000 0.836 165 P CB 1.306 32.923 31.700 -0.138 0.000 2.095 166 K N -2.686 117.665 120.400 -0.081 0.000 3.529 166 K HA -0.101 4.219 4.320 -0.000 0.000 0.313 166 K C -2.041 174.520 176.600 -0.065 0.000 1.316 166 K CA 0.743 56.934 56.287 -0.159 0.000 0.988 166 K CB -2.942 29.285 32.500 -0.454 0.000 1.252 166 K HN 0.299 nan 8.250 nan 0.000 0.438 167 P HA 0.101 nan 4.420 nan 0.000 0.273 167 P C 0.322 177.642 177.300 0.034 0.000 1.258 167 P CA 0.116 63.251 63.100 0.057 0.000 0.802 167 P CB 0.408 32.152 31.700 0.073 0.000 1.040 168 K N -2.942 117.490 120.400 0.053 0.000 1.077 168 K HA 0.036 4.356 4.320 -0.000 0.000 0.067 168 K C 0.003 176.645 176.600 0.070 0.000 2.440 168 K CA 0.676 56.990 56.287 0.046 0.000 0.996 168 K CB -0.636 31.886 32.500 0.036 0.000 2.722 168 K HN 0.361 nan 8.250 nan 0.000 0.324 169 V N -0.743 119.229 119.914 0.097 0.000 3.119 169 V HA 0.692 4.812 4.120 -0.000 0.000 0.309 169 V C -0.588 175.598 176.094 0.155 0.000 1.304 169 V CA -0.971 61.410 62.300 0.134 0.000 1.057 169 V CB 1.881 33.800 31.823 0.161 0.000 1.150 169 V HN 0.161 nan 8.190 nan 0.000 0.474 170 N N -0.853 117.957 118.700 0.183 0.000 3.038 170 N HA 0.618 5.358 4.740 -0.000 0.000 0.307 170 N C -0.789 174.848 175.510 0.212 0.000 1.441 170 N CA -0.539 52.622 53.050 0.184 0.000 0.772 170 N CB 2.093 40.639 38.487 0.098 0.000 1.651 170 N HN 0.765 nan 8.380 nan 0.000 0.593 171 S N -0.348 115.474 115.700 0.203 0.000 2.768 171 S HA 0.769 5.239 4.470 -0.000 0.000 0.300 171 S C -0.518 174.173 174.600 0.152 0.000 1.122 171 S CA -0.571 57.725 58.200 0.160 0.000 0.995 171 S CB 1.292 64.635 63.200 0.239 0.000 1.195 171 S HN 0.708 nan 8.310 nan 0.000 0.547 172 S N 0.437 116.210 115.700 0.122 0.000 2.602 172 S HA 0.367 4.837 4.470 -0.000 0.000 0.301 172 S C -1.589 173.048 174.600 0.060 0.000 1.091 172 S CA -0.802 57.459 58.200 0.101 0.000 0.895 172 S CB 0.415 63.737 63.200 0.202 0.000 1.090 172 S HN 0.490 nan 8.310 nan 0.000 0.449 173 L N 4.288 125.540 121.223 0.049 0.000 2.360 173 L HA 0.672 5.012 4.340 -0.000 0.000 0.276 173 L C -0.215 176.669 176.870 0.024 0.000 1.121 173 L CA -0.270 54.594 54.840 0.040 0.000 0.845 173 L CB 0.163 42.276 42.059 0.090 0.000 1.143 173 L HN 0.771 nan 8.230 nan 0.000 0.452 174 I N 2.504 123.057 120.570 -0.029 0.000 2.646 174 I HA 0.660 4.830 4.170 -0.000 0.000 0.299 174 I C -0.663 175.381 176.117 -0.123 0.000 1.036 174 I CA -1.055 60.198 61.300 -0.078 0.000 1.074 174 I CB 1.915 39.826 38.000 -0.149 0.000 1.258 174 I HN 0.744 nan 8.210 nan 0.000 0.430 175 R N 4.894 125.285 120.500 -0.182 0.000 2.494 175 R HA 0.647 4.987 4.340 -0.000 0.000 0.305 175 R C -1.981 174.118 176.300 -0.334 0.000 0.959 175 R CA -0.661 55.213 56.100 -0.376 0.000 0.864 175 R CB 1.602 31.684 30.300 -0.364 0.000 1.159 175 R HN 0.667 nan 8.270 nan 0.000 0.446 176 L N 4.346 125.337 121.223 -0.387 0.000 2.337 176 L HA 0.402 4.742 4.340 -0.000 0.000 0.269 176 L C -0.475 176.219 176.870 -0.294 0.000 1.018 176 L CA -0.253 54.403 54.840 -0.306 0.000 0.876 176 L CB 0.958 42.839 42.059 -0.296 0.000 1.236 176 L HN 0.673 nan 8.230 nan 0.000 0.436 177 N N 2.655 121.208 118.700 -0.245 0.000 2.408 177 N HA 0.454 5.194 4.740 -0.000 0.000 0.280 177 N C -0.343 175.073 175.510 -0.157 0.000 1.002 177 N CA -0.753 52.180 53.050 -0.195 0.000 0.907 177 N CB 1.509 39.897 38.487 -0.166 0.000 1.161 177 N HN 0.443 nan 8.380 nan 0.000 0.488 178 R N 2.000 122.416 120.500 -0.139 0.000 2.637 178 R HA 0.250 4.590 4.340 -0.000 0.000 0.269 178 R C -0.238 176.011 176.300 -0.085 0.000 1.089 178 R CA -0.181 55.850 56.100 -0.115 0.000 1.177 178 R CB 0.881 31.116 30.300 -0.109 0.000 1.091 178 R HN 0.492 nan 8.270 nan 0.000 0.540 179 K N 0.569 120.927 120.400 -0.070 0.000 2.443 179 K HA 0.095 4.415 4.320 -0.000 0.000 0.251 179 K C 0.477 177.054 176.600 -0.039 0.000 0.972 179 K CA -0.673 55.585 56.287 -0.049 0.000 0.833 179 K CB 1.638 34.112 32.500 -0.042 0.000 1.317 179 K HN 0.257 nan 8.250 nan 0.000 0.441 180 K N 1.288 121.671 120.400 -0.028 0.000 2.044 180 K HA -0.049 4.271 4.320 -0.000 0.000 0.210 180 K C -0.373 176.216 176.600 -0.019 0.000 1.049 180 K CA 1.628 57.903 56.287 -0.021 0.000 0.927 180 K CB -0.625 31.867 32.500 -0.014 0.000 0.713 180 K HN 0.606 nan 8.250 nan 0.000 0.443 181 S N 1.530 117.220 115.700 -0.017 0.000 4.095 181 S HA -0.218 4.252 4.470 -0.000 0.000 0.686 181 S C 0.064 174.650 174.600 -0.024 0.000 1.195 181 S CA 0.761 58.952 58.200 -0.016 0.000 0.913 181 S CB -0.314 62.876 63.200 -0.016 0.000 1.471 181 S HN 0.658 nan 8.310 nan 0.000 0.343 182 R N 2.264 122.749 120.500 -0.024 0.000 3.599 182 R HA 0.072 4.412 4.340 -0.000 0.000 0.206 182 R C 0.725 176.963 176.300 -0.103 0.000 0.752 182 R CA 0.477 56.552 56.100 -0.043 0.000 1.204 182 R CB -0.653 29.628 30.300 -0.031 0.000 0.821 182 R HN 0.752 nan 8.270 nan 0.000 0.439 183 I N -1.916 118.559 120.570 -0.158 0.000 6.793 183 I HA -0.237 3.933 4.170 -0.000 0.000 0.126 183 I C -0.826 175.218 176.117 -0.121 0.000 1.828 183 I CA 0.387 61.504 61.300 -0.304 0.000 2.046 183 I CB -2.887 34.749 38.000 -0.606 0.000 3.541 183 I HN 0.636 nan 8.210 nan 0.000 0.172 184 S N 2.076 117.759 115.700 -0.027 0.000 2.593 184 S HA -0.068 4.402 4.470 -0.000 0.000 0.300 184 S C 1.569 176.199 174.600 0.049 0.000 1.267 184 S CA 0.509 58.727 58.200 0.030 0.000 1.065 184 S CB 0.703 63.931 63.200 0.048 0.000 0.807 184 S HN 0.697 nan 8.310 nan 0.000 0.499 185 H N 3.987 123.058 119.070 0.002 0.000 2.400 185 H HA -0.191 4.365 4.556 -0.000 0.000 0.295 185 H C 1.656 177.004 175.328 0.034 0.000 1.118 185 H CA 2.413 58.469 56.048 0.014 0.000 1.256 185 H CB -0.022 29.747 29.762 0.011 0.000 1.365 185 H HN 0.658 nan 8.280 nan 0.000 0.502 186 K N -0.258 120.156 120.400 0.023 0.000 1.990 186 K HA -0.182 4.138 4.320 -0.000 0.000 0.225 186 K C 0.492 177.067 176.600 -0.041 0.000 1.053 186 K CA 1.782 58.065 56.287 -0.007 0.000 0.982 186 K CB -0.385 32.139 32.500 0.040 0.000 0.734 186 K HN 0.580 nan 8.250 nan 0.000 0.448 187 D N 0.469 120.889 120.400 0.034 0.000 2.564 187 D HA 0.094 4.734 4.640 -0.000 0.000 0.226 187 D C 0.226 176.609 176.300 0.139 0.000 1.149 187 D CA -0.139 53.930 54.000 0.114 0.000 0.994 187 D CB 1.366 42.289 40.800 0.205 0.000 1.029 187 D HN -0.036 nan 8.370 nan 0.000 0.517 188 K N 0.807 121.234 120.400 0.045 0.000 2.502 188 K HA 0.122 4.442 4.320 -0.000 0.000 0.211 188 K C 1.518 178.193 176.600 0.126 0.000 1.259 188 K CA 0.412 56.739 56.287 0.065 0.000 0.983 188 K CB 0.418 32.887 32.500 -0.051 0.000 1.054 188 K HN 0.128 nan 8.250 nan 0.000 0.572 189 Q N 0.007 119.854 119.800 0.078 0.000 2.212 189 Q HA -0.041 4.299 4.340 -0.000 0.000 0.199 189 Q C 1.525 177.655 176.000 0.216 0.000 0.950 189 Q CA 0.991 56.854 55.803 0.099 0.000 0.863 189 Q CB 0.156 28.910 28.738 0.025 0.000 0.944 189 Q HN 0.192 nan 8.270 nan 0.000 0.465 190 K N 0.237 120.806 120.400 0.282 0.000 2.097 190 K HA -0.193 4.127 4.320 -0.000 0.000 0.205 190 K C 1.846 178.849 176.600 0.673 0.000 1.050 190 K CA 0.983 57.541 56.287 0.452 0.000 0.938 190 K CB -0.129 32.616 32.500 0.409 0.000 0.718 190 K HN 0.124 nan 8.250 nan 0.000 0.442 191 Y N 1.517 122.082 120.300 0.441 0.000 2.373 191 Y HA -0.035 4.515 4.550 -0.000 0.000 0.293 191 Y C 1.302 177.385 175.900 0.305 0.000 1.129 191 Y CA 1.663 59.883 58.100 0.201 0.000 1.226 191 Y CB -0.072 38.180 38.460 -0.346 0.000 1.000 191 Y HN 0.234 nan 8.280 nan 0.000 0.549 192 N N -1.387 117.547 118.700 0.390 0.000 2.207 192 N HA -0.203 4.537 4.740 -0.000 0.000 0.182 192 N C 1.354 177.094 175.510 0.384 0.000 1.020 192 N CA 0.785 54.108 53.050 0.454 0.000 0.858 192 N CB -0.405 38.318 38.487 0.392 0.000 0.991 192 N HN 0.217 nan 8.380 nan 0.000 0.427 193 Y N 1.872 122.292 120.300 0.201 0.000 2.034 193 Y HA -0.280 4.270 4.550 -0.000 0.000 0.269 193 Y C 2.176 178.123 175.900 0.079 0.000 1.125 193 Y CA 1.213 59.395 58.100 0.137 0.000 1.097 193 Y CB -1.190 37.363 38.460 0.154 0.000 0.978 193 Y HN -0.028 nan 8.280 nan 0.000 0.480 194 F N 0.003 119.926 119.950 -0.045 0.000 2.050 194 F HA -0.411 4.116 4.527 -0.000 0.000 0.294 194 F C 2.409 178.090 175.800 -0.198 0.000 1.113 194 F CA 2.862 60.645 58.000 -0.362 0.000 1.225 194 F CB -1.021 37.799 39.000 -0.299 0.000 0.953 194 F HN -0.064 nan 8.300 nan 0.000 0.501 195 V N 0.511 120.432 119.914 0.011 0.000 2.252 195 V HA -0.434 3.686 4.120 -0.000 0.000 0.249 195 V C 2.469 178.557 176.094 -0.010 0.000 1.056 195 V CA 2.205 64.466 62.300 -0.064 0.000 1.022 195 V CB -0.758 30.605 31.823 -0.766 0.000 0.641 195 V HN 0.391 nan 8.190 nan 0.000 0.445 196 M N -0.353 119.288 119.600 0.067 0.000 2.115 196 M HA -0.192 4.288 4.480 -0.000 0.000 0.258 196 M C 2.288 178.576 176.300 -0.021 0.000 1.071 196 M CA 1.975 57.343 55.300 0.114 0.000 1.100 196 M CB -1.238 31.492 32.600 0.217 0.000 1.292 196 M HN 0.292 nan 8.290 nan 0.000 0.415 197 K N -0.626 119.665 120.400 -0.181 0.000 2.009 197 K HA -0.204 4.116 4.320 -0.000 0.000 0.210 197 K C 1.877 178.345 176.600 -0.219 0.000 1.049 197 K CA 1.250 57.353 56.287 -0.306 0.000 0.929 197 K CB -1.060 31.087 32.500 -0.588 0.000 0.714 197 K HN 0.592 nan 8.250 nan 0.000 0.440 198 W N 2.071 123.127 121.300 -0.406 0.000 2.298 198 W HA -0.270 4.390 4.660 -0.000 0.000 0.328 198 W C 1.781 178.290 176.519 -0.016 0.000 1.259 198 W CA 1.786 58.981 57.345 -0.250 0.000 1.251 198 W CB -0.598 28.585 29.460 -0.461 0.000 1.161 198 W HN -0.159 nan 8.180 nan 0.000 0.466 199 V N 2.015 122.001 119.914 0.120 0.000 2.392 199 V HA -0.333 3.787 4.120 -0.000 0.000 0.249 199 V C 1.784 177.821 176.094 -0.094 0.000 1.059 199 V CA 2.145 64.468 62.300 0.039 0.000 1.051 199 V CB -1.079 30.824 31.823 0.133 0.000 0.658 199 V HN 0.209 nan 8.190 nan 0.000 0.455 200 N N 0.492 119.122 118.700 -0.115 0.000 2.485 200 N HA -0.042 4.698 4.740 -0.000 0.000 0.199 200 N C 0.847 176.172 175.510 -0.308 0.000 1.236 200 N CA 0.152 53.105 53.050 -0.162 0.000 0.852 200 N CB 0.039 38.448 38.487 -0.130 0.000 1.018 200 N HN 0.437 nan 8.380 nan 0.000 0.457 201 K N -0.437 119.716 120.400 -0.412 0.000 3.445 201 K HA -0.235 4.085 4.320 -0.000 0.000 0.316 201 K C -0.259 175.518 176.600 -1.371 0.000 1.278 201 K CA 0.915 56.695 56.287 -0.845 0.000 0.976 201 K CB -1.758 30.412 32.500 -0.550 0.000 1.238 201 K HN 0.557 nan 8.250 nan 0.000 0.430 202 E N 1.291 121.050 120.200 -0.734 0.000 2.860 202 E HA -0.045 4.305 4.350 -0.000 0.000 0.318 202 E C 0.275 176.560 176.600 -0.525 0.000 1.481 202 E CA -0.106 55.949 56.400 -0.574 0.000 1.613 202 E CB -0.512 28.982 29.700 -0.343 0.000 1.279 202 E HN 0.317 nan 8.360 nan 0.000 0.489 203 Y N 0.414 120.476 120.300 -0.396 0.000 2.651 203 Y HA -0.130 4.420 4.550 -0.000 0.000 0.296 203 Y C 1.697 177.442 175.900 -0.259 0.000 1.150 203 Y CA 0.179 58.034 58.100 -0.408 0.000 1.348 203 Y CB -0.319 37.667 38.460 -0.790 0.000 0.983 203 Y HN 0.064 nan 8.280 nan 0.000 0.555 204 K N 0.477 120.768 120.400 -0.182 0.000 2.365 204 K HA -0.036 4.284 4.320 -0.000 0.000 0.199 204 K C 1.368 177.930 176.600 -0.064 0.000 1.045 204 K CA 0.688 56.915 56.287 -0.099 0.000 0.962 204 K CB 0.039 32.464 32.500 -0.126 0.000 0.759 204 K HN 0.330 nan 8.250 nan 0.000 0.469 205 K N 0.248 120.570 120.400 -0.130 0.000 2.308 205 K HA 0.143 4.463 4.320 -0.000 0.000 0.197 205 K C 1.923 178.440 176.600 -0.138 0.000 1.049 205 K CA 0.150 56.363 56.287 -0.122 0.000 0.991 205 K CB 0.139 32.503 32.500 -0.228 0.000 0.836 205 K HN 0.007 nan 8.250 nan 0.000 0.500 206 I N 1.451 121.883 120.570 -0.229 0.000 2.951 206 I HA -0.051 4.119 4.170 -0.000 0.000 0.203 206 I C 1.338 177.458 176.117 0.007 0.000 1.047 206 I CA 0.717 61.794 61.300 -0.372 0.000 1.399 206 I CB -1.344 36.117 38.000 -0.899 0.000 1.246 206 I HN -0.155 nan 8.210 nan 0.000 0.411 207 F N 0.703 120.804 119.950 0.251 0.000 2.461 207 F HA 0.548 5.075 4.527 -0.000 0.000 0.332 207 F C 0.877 176.747 175.800 0.116 0.000 1.073 207 F CA -1.956 56.204 58.000 0.267 0.000 1.017 207 F CB -1.141 38.083 39.000 0.373 0.000 1.301 207 F HN 0.209 nan 8.300 nan 0.000 0.492 208 T N -1.874 112.853 114.554 0.289 0.000 2.847 208 T HA 0.280 4.630 4.350 -0.000 0.000 0.279 208 T C 0.770 175.532 174.700 0.103 0.000 0.984 208 T CA -0.838 61.337 62.100 0.126 0.000 0.988 208 T CB 0.948 69.831 68.868 0.026 0.000 1.040 208 T HN 0.450 nan 8.240 nan 0.000 0.528 209 K N 1.274 121.715 120.400 0.069 0.000 2.360 209 K HA -0.070 4.250 4.320 -0.000 0.000 0.201 209 K C 1.762 178.370 176.600 0.013 0.000 1.046 209 K CA 1.132 57.466 56.287 0.078 0.000 0.945 209 K CB -0.970 31.568 32.500 0.064 0.000 0.750 209 K HN 0.730 nan 8.250 nan 0.000 0.464 210 N N 0.879 119.554 118.700 -0.041 0.000 2.244 210 N HA -0.136 4.604 4.740 -0.000 0.000 0.183 210 N C 1.712 177.126 175.510 -0.160 0.000 1.016 210 N CA 0.738 53.731 53.050 -0.095 0.000 0.866 210 N CB 0.005 38.412 38.487 -0.134 0.000 0.980 210 N HN 0.373 nan 8.380 nan 0.000 0.430 211 Q N 0.074 119.756 119.800 -0.196 0.000 2.200 211 Q HA 0.039 4.379 4.340 -0.000 0.000 0.197 211 Q C 1.416 177.231 176.000 -0.308 0.000 0.953 211 Q CA 0.330 55.966 55.803 -0.278 0.000 0.851 211 Q CB -0.158 28.393 28.738 -0.312 0.000 0.938 211 Q HN 0.228 nan 8.270 nan 0.000 0.488 212 F N 2.524 122.149 119.950 -0.542 0.000 2.323 212 F HA -0.256 4.271 4.527 -0.000 0.000 0.301 212 F C 1.536 177.097 175.800 -0.399 0.000 1.060 212 F CA 1.312 58.880 58.000 -0.720 0.000 1.398 212 F CB -0.144 38.688 39.000 -0.280 0.000 1.075 212 F HN 0.067 nan 8.300 nan 0.000 0.540 213 N N 0.128 118.681 118.700 -0.245 0.000 2.272 213 N HA -0.135 4.605 4.740 -0.000 0.000 0.195 213 N C 1.780 177.182 175.510 -0.180 0.000 1.048 213 N CA 1.379 54.290 53.050 -0.232 0.000 0.912 213 N CB -0.783 37.637 38.487 -0.111 0.000 1.096 213 N HN 0.124 nan 8.380 nan 0.000 0.471 214 N N -0.008 118.645 118.700 -0.079 0.000 2.184 214 N HA -0.125 4.615 4.740 -0.000 0.000 0.190 214 N C 1.330 176.852 175.510 0.021 0.000 1.011 214 N CA 1.638 54.690 53.050 0.003 0.000 0.867 214 N CB -0.303 38.225 38.487 0.070 0.000 0.993 214 N HN 0.204 nan 8.380 nan 0.000 0.433 215 S N 0.183 115.867 115.700 -0.027 0.000 2.359 215 S HA -0.116 4.354 4.470 -0.000 0.000 0.222 215 S C 1.917 176.472 174.600 -0.074 0.000 1.038 215 S CA 1.321 59.500 58.200 -0.035 0.000 1.051 215 S CB -0.541 62.573 63.200 -0.143 0.000 0.944 215 S HN 0.348 nan 8.310 nan 0.000 0.433 216 L N 0.968 122.058 121.223 -0.222 0.000 2.042 216 L HA -0.146 4.194 4.340 -0.000 0.000 0.210 216 L C 2.510 179.317 176.870 -0.104 0.000 1.076 216 L CA 1.341 56.052 54.840 -0.214 0.000 0.749 216 L CB -0.459 41.348 42.059 -0.420 0.000 0.893 216 L HN 0.236 nan 8.230 nan 0.000 0.432 217 K N -0.917 119.433 120.400 -0.083 0.000 2.211 217 K HA -0.194 4.126 4.320 -0.000 0.000 0.203 217 K C 2.202 178.808 176.600 0.009 0.000 1.050 217 K CA 1.185 57.448 56.287 -0.040 0.000 0.945 217 K CB -0.217 32.262 32.500 -0.035 0.000 0.732 217 K HN 0.292 nan 8.250 nan 0.000 0.451 218 H N -0.898 118.138 119.070 -0.056 0.000 2.465 218 H HA 0.210 4.766 4.556 -0.000 0.000 0.289 218 H C 1.116 176.421 175.328 -0.038 0.000 1.022 218 H CA 1.200 57.226 56.048 -0.038 0.000 1.340 218 H CB 0.383 30.128 29.762 -0.029 0.000 1.437 218 H HN 0.231 nan 8.280 nan 0.000 0.539 219 A N 0.084 122.977 122.820 0.122 0.000 2.208 219 A HA 0.225 4.545 4.320 -0.000 0.000 0.209 219 A C 1.531 179.118 177.584 0.006 0.000 1.161 219 A CA 0.802 52.878 52.037 0.066 0.000 0.782 219 A CB -0.544 18.474 19.000 0.031 0.000 0.816 219 A HN 0.536 nan 8.150 nan 0.000 0.477 220 G N -0.056 108.733 108.800 -0.018 0.000 2.333 220 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.296 220 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.296 220 G C -0.194 174.694 174.900 -0.020 0.000 1.059 220 G CA 0.382 45.464 45.100 -0.031 0.000 1.050 220 G HN 0.536 nan 8.290 nan 0.000 0.508 221 I N 0.433 120.984 120.570 -0.032 0.000 2.330 221 I HA 0.303 4.473 4.170 -0.000 0.000 0.289 221 I C 0.900 176.995 176.117 -0.037 0.000 1.001 221 I CA -0.740 60.547 61.300 -0.023 0.000 1.193 221 I CB 1.424 39.408 38.000 -0.026 0.000 1.345 221 I HN 0.261 nan 8.210 nan 0.000 0.461 222 D N 3.875 124.268 120.400 -0.012 0.000 3.032 222 D HA -0.111 4.529 4.640 -0.000 0.000 0.280 222 D C 0.955 177.258 176.300 0.004 0.000 1.381 222 D CA 0.378 54.370 54.000 -0.014 0.000 1.068 222 D CB 0.286 41.082 40.800 -0.006 0.000 1.148 222 D HN 0.528 nan 8.370 nan 0.000 0.401 223 D N 1.320 121.734 120.400 0.024 0.000 2.629 223 D HA -0.103 4.537 4.640 -0.000 0.000 0.259 223 D C 1.917 178.256 176.300 0.066 0.000 1.305 223 D CA -0.119 53.906 54.000 0.040 0.000 0.937 223 D CB -0.768 40.059 40.800 0.045 0.000 1.055 223 D HN 0.162 nan 8.370 nan 0.000 0.471 224 L N 0.867 122.126 121.223 0.060 0.000 2.325 224 L HA -0.348 3.992 4.340 -0.000 0.000 0.221 224 L C 1.309 178.270 176.870 0.151 0.000 1.091 224 L CA 1.746 56.649 54.840 0.105 0.000 0.813 224 L CB -0.681 41.399 42.059 0.035 0.000 0.893 224 L HN 0.137 nan 8.230 nan 0.000 0.446 225 N N -0.492 118.270 118.700 0.103 0.000 2.515 225 N HA 0.014 4.754 4.740 -0.000 0.000 0.185 225 N C -0.346 175.243 175.510 0.130 0.000 1.109 225 N CA 0.448 53.560 53.050 0.102 0.000 0.903 225 N CB 0.001 38.528 38.487 0.067 0.000 0.969 225 N HN 0.419 nan 8.380 nan 0.000 0.450 226 N N 0.722 119.504 118.700 0.138 0.000 2.762 226 N HA 0.149 4.889 4.740 -0.000 0.000 0.252 226 N C -0.912 174.691 175.510 0.153 0.000 1.269 226 N CA -0.299 52.831 53.050 0.133 0.000 0.799 226 N CB 1.146 39.688 38.487 0.092 0.000 1.173 226 N HN -0.061 nan 8.380 nan 0.000 0.516 227 I N 0.862 121.559 120.570 0.213 0.000 3.021 227 I HA 0.172 4.342 4.170 -0.000 0.000 0.303 227 I C 1.590 177.804 176.117 0.162 0.000 1.044 227 I CA -0.279 61.142 61.300 0.202 0.000 1.266 227 I CB 0.918 39.082 38.000 0.273 0.000 1.447 227 I HN 0.334 nan 8.210 nan 0.000 0.593 228 S N 1.586 117.372 115.700 0.143 0.000 2.624 228 S HA 0.190 4.660 4.470 -0.000 0.000 0.246 228 S C 0.753 175.489 174.600 0.226 0.000 1.072 228 S CA -0.571 57.719 58.200 0.150 0.000 1.045 228 S CB -0.304 62.963 63.200 0.111 0.000 0.851 228 S HN 0.688 nan 8.310 nan 0.000 0.480 229 F N 1.922 121.910 119.950 0.064 0.000 2.570 229 F HA -0.433 4.094 4.527 0.000 0.000 0.686 229 F C 1.666 177.537 175.800 0.119 0.000 0.486 229 F CA 2.665 60.688 58.000 0.040 0.000 0.694 229 F CB -1.204 37.775 39.000 -0.035 0.000 1.595 229 F HN 0.342 nan 8.300 nan 0.000 0.263 230 E N 0.301 120.620 120.200 0.198 0.000 2.108 230 E HA -0.312 4.038 4.350 -0.000 0.000 0.203 230 E C 1.990 178.616 176.600 0.042 0.000 1.022 230 E CA 2.344 58.813 56.400 0.115 0.000 0.823 230 E CB -0.447 29.325 29.700 0.119 0.000 0.744 230 E HN 0.754 nan 8.360 nan 0.000 0.456 231 Q N -0.805 119.025 119.800 0.049 0.000 2.083 231 Q HA -0.110 4.230 4.340 -0.000 0.000 0.198 231 Q C 2.080 178.058 176.000 -0.037 0.000 0.969 231 Q CA 0.962 56.775 55.803 0.017 0.000 0.838 231 Q CB -0.265 28.491 28.738 0.030 0.000 0.900 231 Q HN 0.219 nan 8.270 nan 0.000 0.436 232 F N 1.043 120.839 119.950 -0.256 0.000 2.202 232 F HA -0.234 4.293 4.527 0.000 0.000 0.301 232 F C 1.716 177.347 175.800 -0.282 0.000 1.082 232 F CA 0.818 58.579 58.000 -0.398 0.000 1.313 232 F CB -0.033 38.655 39.000 -0.520 0.000 1.024 232 F HN 0.027 nan 8.300 nan 0.000 0.495 233 L N -0.324 120.882 121.223 -0.028 0.000 1.988 233 L HA -0.177 4.163 4.340 -0.000 0.000 0.207 233 L C 2.882 179.752 176.870 -0.000 0.000 1.071 233 L CA 2.134 56.958 54.840 -0.027 0.000 0.744 233 L CB -1.482 40.538 42.059 -0.066 0.000 0.893 233 L HN 0.267 nan 8.230 nan 0.000 0.433 234 S N -0.819 114.876 115.700 -0.008 0.000 2.368 234 S HA -0.255 4.215 4.470 -0.000 0.000 0.226 234 S C 2.089 176.661 174.600 -0.047 0.000 1.044 234 S CA 1.975 60.172 58.200 -0.004 0.000 1.062 234 S CB -0.456 62.772 63.200 0.047 0.000 0.931 234 S HN 0.355 nan 8.310 nan 0.000 0.440 235 L N -0.105 121.091 121.223 -0.046 0.000 1.963 235 L HA -0.148 4.192 4.340 -0.000 0.000 0.220 235 L C 2.323 179.154 176.870 -0.064 0.000 1.076 235 L CA 2.327 57.211 54.840 0.073 0.000 0.772 235 L CB -0.968 41.102 42.059 0.018 0.000 0.892 235 L HN 0.413 nan 8.230 nan 0.000 0.435 236 F N 1.200 120.766 119.950 -0.641 0.000 2.087 236 F HA -0.326 4.201 4.527 0.000 0.000 0.299 236 F C 2.213 177.711 175.800 -0.503 0.000 1.100 236 F CA 2.278 59.526 58.000 -1.255 0.000 1.226 236 F CB -0.575 37.906 39.000 -0.865 0.000 0.983 236 F HN 0.161 nan 8.300 nan 0.000 0.479 237 N N -0.579 117.946 118.700 -0.292 0.000 2.069 237 N HA -0.212 4.528 4.740 -0.000 0.000 0.191 237 N C 1.951 177.198 175.510 -0.437 0.000 1.031 237 N CA 1.481 54.342 53.050 -0.316 0.000 0.852 237 N CB -0.398 37.998 38.487 -0.150 0.000 1.018 237 N HN 0.226 nan 8.380 nan 0.000 0.423 238 S N 0.396 115.865 115.700 -0.386 0.000 2.353 238 S HA -0.213 4.257 4.470 -0.000 0.000 0.222 238 S C 1.749 175.929 174.600 -0.699 0.000 1.035 238 S CA 1.153 58.989 58.200 -0.606 0.000 1.025 238 S CB -0.575 62.409 63.200 -0.360 0.000 0.902 238 S HN 0.406 nan 8.310 nan 0.000 0.440 239 Y N 2.540 122.632 120.300 -0.346 0.000 2.040 239 Y HA -0.280 4.271 4.550 0.000 0.000 0.275 239 Y C 2.339 178.001 175.900 -0.396 0.000 1.171 239 Y CA 2.280 60.260 58.100 -0.200 0.000 1.123 239 Y CB -0.700 37.514 38.460 -0.409 0.000 0.963 239 Y HN 0.105 nan 8.280 nan 0.000 0.493 240 K N 0.415 120.283 120.400 -0.886 0.000 2.173 240 K HA -0.178 4.142 4.320 -0.000 0.000 0.207 240 K C 0.470 176.739 176.600 -0.552 0.000 1.046 240 K CA 1.810 57.586 56.287 -0.851 0.000 0.929 240 K CB -0.636 31.361 32.500 -0.838 0.000 0.720 240 K HN 0.528 nan 8.250 nan 0.000 0.453 241 L N -2.272 118.641 121.223 -0.518 0.000 2.825 241 L HA 0.405 4.745 4.340 -0.000 0.000 0.236 241 L C -0.051 176.620 176.870 -0.332 0.000 1.301 241 L CA -0.485 54.131 54.840 -0.372 0.000 0.977 241 L CB 0.701 42.561 42.059 -0.333 0.000 1.300 241 L HN -0.182 nan 8.230 nan 0.000 0.486 242 F N 0.517 120.356 119.950 -0.185 0.000 2.421 242 F HA 0.289 4.815 4.527 -0.000 0.000 0.270 242 F C 0.963 176.718 175.800 -0.075 0.000 0.894 242 F CA -0.278 57.665 58.000 -0.094 0.000 1.128 242 F CB -0.100 38.890 39.000 -0.016 0.000 1.011 242 F HN 0.656 nan 8.300 nan 0.000 0.788 243 N N 2.381 121.145 118.700 0.107 0.000 2.537 243 N HA -0.252 4.488 4.740 -0.000 0.000 0.286 243 N C -0.208 175.332 175.510 0.049 0.000 1.245 243 N CA 0.866 53.944 53.050 0.046 0.000 0.704 243 N CB -0.472 38.031 38.487 0.027 0.000 0.910 243 N HN 0.404 nan 8.380 nan 0.000 0.542 244 K N 0.000 120.426 120.400 0.044 0.000 2.780 244 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 244 K CA 0.000 56.292 56.287 0.009 0.000 0.838 244 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 244 K HN 0.000 nan 8.250 nan 0.000 0.543