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 3ih0_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLIASIGELL IDLISVEEGD LKDVRLFEKH PGGAPANVAV GVSRLGVKSS DATA SEQUENCE LISKVGNDPF GEYLIEELSK ENVDTRGIVK DEKKHTGIVF VQLKGASPSF DATA SEQUENCE LLYDDVAYFN XTLNDINWDI VEEAKIVNFG SVILARNPSR ETVXKVIKKI DATA SEQUENCE KGSSLIAFDV NLRLDLWRGQ EEEXIKVLEE SIKLADIVKA SEEEVLYLEN DATA SEQUENCE QGVEVKGSXL TAITLGPKGF RLIKNETVVD VPSYNVNPLD TTGAGDAFXA DATA SEQUENCE ALLVGILKLK GLDLLKLGKF ANLVAALSTQ KRGAWSTPRK DELLKYKEAR DATA SEQUENCE EVLA 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.592 174.600 -0.013 0.000 1.055 2 S CA 0.000 58.193 58.200 -0.013 0.000 1.107 2 S CB 0.000 63.190 63.200 -0.018 0.000 0.593 3 L N 3.150 124.367 121.223 -0.010 0.000 2.325 3 L HA 0.745 5.082 4.340 -0.004 0.000 0.278 3 L C -1.005 175.859 176.870 -0.010 0.000 1.023 3 L CA -0.445 54.388 54.840 -0.012 0.000 0.811 3 L CB 0.979 43.033 42.059 -0.008 0.000 1.249 3 L HN 0.565 nan 8.230 nan 0.000 0.431 4 I N 4.360 124.920 120.570 -0.017 0.000 2.447 4 I HA 0.610 4.777 4.170 -0.004 0.000 0.287 4 I C -0.551 175.555 176.117 -0.018 0.000 1.023 4 I CA -0.659 60.632 61.300 -0.014 0.000 1.083 4 I CB 1.814 39.800 38.000 -0.023 0.000 1.245 4 I HN 0.760 nan 8.210 nan 0.000 0.434 5 A N 4.618 127.434 122.820 -0.006 0.000 2.342 5 A HA 0.813 5.131 4.320 -0.004 0.000 0.323 5 A C -0.572 177.014 177.584 0.004 0.000 1.125 5 A CA -0.421 51.609 52.037 -0.012 0.000 0.785 5 A CB 1.314 20.307 19.000 -0.013 0.000 1.221 5 A HN 0.600 nan 8.150 nan 0.000 0.463 6 S N 1.240 116.935 115.700 -0.009 0.000 2.472 6 S HA 0.672 5.140 4.470 -0.004 0.000 0.303 6 S C -0.654 173.951 174.600 0.009 0.000 1.099 6 S CA -0.372 57.835 58.200 0.013 0.000 1.077 6 S CB 1.217 64.406 63.200 -0.018 0.000 1.031 6 S HN 0.710 nan 8.310 nan 0.000 0.487 7 I N 2.387 122.988 120.570 0.052 0.000 2.499 7 I HA 0.755 4.923 4.170 -0.004 0.000 0.288 7 I C 0.047 176.206 176.117 0.070 0.000 1.048 7 I CA 0.204 61.523 61.300 0.030 0.000 1.062 7 I CB 0.900 38.898 38.000 -0.003 0.000 1.238 7 I HN 0.844 nan 8.210 nan 0.000 0.426 8 G N 6.589 115.398 108.800 0.016 0.000 2.404 8 G HA2 0.063 4.021 3.960 -0.004 0.000 0.253 8 G HA3 0.063 4.021 3.960 -0.004 0.000 0.253 8 G C -1.437 173.385 174.900 -0.130 0.000 1.253 8 G CA -0.562 44.538 45.100 -0.001 0.000 0.917 8 G HN 0.660 nan 8.290 nan 0.000 0.480 9 E N 0.310 120.319 120.200 -0.318 0.000 2.360 9 E HA 0.437 4.784 4.350 -0.004 0.000 0.269 9 E C -1.182 175.113 176.600 -0.508 0.000 1.022 9 E CA -0.163 55.759 56.400 -0.796 0.000 0.887 9 E CB 2.124 31.089 29.700 -1.225 0.000 0.990 9 E HN 0.967 nan 8.360 nan 0.000 0.426 10 L N 4.299 125.242 121.223 -0.466 0.000 2.441 10 L HA 0.452 4.790 4.340 -0.004 0.000 0.270 10 L C -1.729 175.071 176.870 -0.116 0.000 0.973 10 L CA -0.687 54.046 54.840 -0.177 0.000 0.842 10 L CB 1.235 43.265 42.059 -0.048 0.000 1.239 10 L HN 0.683 nan 8.230 nan 0.000 0.406 11 L N 3.037 124.208 121.223 -0.087 0.000 2.654 11 L HA 0.709 5.047 4.340 -0.004 0.000 0.257 11 L C -1.324 175.524 176.870 -0.037 0.000 1.093 11 L CA -0.845 53.992 54.840 -0.006 0.000 0.903 11 L CB 1.104 43.168 42.059 0.008 0.000 1.520 11 L HN 0.237 nan 8.230 nan 0.000 0.402 12 I N 1.378 121.910 120.570 -0.064 0.000 2.342 12 I HA 0.337 4.505 4.170 -0.004 0.000 0.291 12 I C -0.721 175.265 176.117 -0.218 0.000 1.010 12 I CA 0.192 61.380 61.300 -0.186 0.000 1.308 12 I CB 0.902 38.670 38.000 -0.387 0.000 1.400 12 I HN 0.609 nan 8.210 nan 0.000 0.488 13 D N 7.008 127.294 120.400 -0.190 0.000 2.274 13 D HA 0.383 5.021 4.640 -0.004 0.000 0.239 13 D C -0.268 175.918 176.300 -0.190 0.000 1.104 13 D CA -0.177 53.731 54.000 -0.154 0.000 0.840 13 D CB 1.548 42.305 40.800 -0.072 0.000 1.100 13 D HN 0.287 nan 8.370 nan 0.000 0.477 14 L N 4.449 125.511 121.223 -0.268 0.000 2.314 14 L HA 0.392 4.730 4.340 -0.004 0.000 0.275 14 L C 0.190 177.155 176.870 0.157 0.000 1.068 14 L CA -0.442 54.271 54.840 -0.212 0.000 0.894 14 L CB 0.521 42.169 42.059 -0.685 0.000 1.275 14 L HN 0.204 nan 8.230 nan 0.000 0.432 15 I N 1.567 122.261 120.570 0.205 0.000 2.416 15 I HA 0.107 4.274 4.170 -0.004 0.000 0.288 15 I C 0.685 176.941 176.117 0.232 0.000 1.051 15 I CA -0.108 61.336 61.300 0.238 0.000 1.375 15 I CB 1.150 39.253 38.000 0.172 0.000 1.407 15 I HN 0.505 nan 8.210 nan 0.000 0.516 16 S N 4.667 120.463 115.700 0.161 0.000 2.546 16 S HA 0.028 4.496 4.470 -0.004 0.000 0.290 16 S C 1.163 175.697 174.600 -0.109 0.000 1.290 16 S CA -0.578 57.530 58.200 -0.154 0.000 1.069 16 S CB 1.331 64.466 63.200 -0.107 0.000 0.846 16 S HN 0.468 nan 8.310 nan 0.000 0.495 17 V N 2.178 121.982 119.914 -0.184 0.000 3.052 17 V HA 0.023 4.140 4.120 -0.004 0.000 0.254 17 V C 1.089 177.128 176.094 -0.092 0.000 1.100 17 V CA 1.052 63.294 62.300 -0.098 0.000 1.112 17 V CB -0.558 31.209 31.823 -0.093 0.000 0.738 17 V HN 0.911 nan 8.190 nan 0.000 0.469 18 E N -0.188 119.934 120.200 -0.130 0.000 2.339 18 E HA 0.489 4.837 4.350 -0.004 0.000 0.262 18 E C -0.981 175.573 176.600 -0.077 0.000 0.934 18 E CA -0.868 55.478 56.400 -0.091 0.000 0.802 18 E CB 1.624 31.267 29.700 -0.093 0.000 1.275 18 E HN 0.322 nan 8.360 nan 0.000 0.427 19 E N -0.241 119.930 120.200 -0.049 0.000 2.371 19 E HA 0.519 4.867 4.350 -0.004 0.000 0.257 19 E C 0.011 176.592 176.600 -0.031 0.000 1.134 19 E CA 0.104 56.485 56.400 -0.031 0.000 0.919 19 E CB 0.948 30.636 29.700 -0.020 0.000 1.025 19 E HN 0.800 nan 8.360 nan 0.000 0.438 20 G N 1.275 110.066 108.800 -0.015 0.000 2.459 20 G HA2 -0.112 3.846 3.960 -0.004 0.000 0.685 20 G HA3 -0.112 3.846 3.960 -0.004 0.000 0.685 20 G C -1.276 173.627 174.900 0.006 0.000 1.303 20 G CA -1.009 44.086 45.100 -0.009 0.000 0.907 20 G HN 0.465 nan 8.290 nan 0.000 0.632 21 D N -0.005 120.403 120.400 0.012 0.000 2.400 21 D HA 0.174 4.812 4.640 -0.004 0.000 0.238 21 D C 2.021 178.348 176.300 0.045 0.000 1.157 21 D CA -0.210 53.805 54.000 0.026 0.000 0.889 21 D CB 1.004 41.813 40.800 0.016 0.000 1.199 21 D HN 0.361 nan 8.370 nan 0.000 0.436 22 L N 1.280 122.551 121.223 0.079 0.000 2.129 22 L HA -0.246 4.092 4.340 -0.004 0.000 0.212 22 L C 2.446 179.384 176.870 0.113 0.000 1.087 22 L CA 1.345 56.271 54.840 0.144 0.000 0.757 22 L CB -0.330 41.832 42.059 0.171 0.000 0.896 22 L HN 0.464 nan 8.230 nan 0.000 0.434 23 K N 0.019 120.452 120.400 0.055 0.000 2.103 23 K HA -0.203 4.115 4.320 -0.004 0.000 0.207 23 K C 0.944 177.565 176.600 0.034 0.000 1.048 23 K CA 1.782 58.089 56.287 0.033 0.000 0.930 23 K CB 0.065 32.573 32.500 0.012 0.000 0.716 23 K HN 0.395 nan 8.250 nan 0.000 0.444 24 D N 0.302 120.717 120.400 0.026 0.000 2.369 24 D HA 0.034 4.672 4.640 -0.004 0.000 0.211 24 D C -0.216 176.077 176.300 -0.011 0.000 1.077 24 D CA -0.008 53.998 54.000 0.009 0.000 0.842 24 D CB 0.647 41.446 40.800 -0.002 0.000 0.947 24 D HN -0.057 nan 8.370 nan 0.000 0.509 25 V N 1.653 121.558 119.914 -0.015 0.000 2.508 25 V HA 0.086 4.204 4.120 -0.004 0.000 0.281 25 V C 1.493 177.505 176.094 -0.137 0.000 1.041 25 V CA 0.121 62.334 62.300 -0.145 0.000 1.016 25 V CB 1.530 33.176 31.823 -0.294 0.000 0.984 25 V HN -0.025 nan 8.190 nan 0.000 0.478 26 R N 3.335 123.736 120.500 -0.164 0.000 2.146 26 R HA 0.264 4.602 4.340 -0.004 0.000 0.206 26 R C -0.082 176.172 176.300 -0.077 0.000 1.049 26 R CA 0.031 56.093 56.100 -0.063 0.000 1.029 26 R CB 0.209 30.485 30.300 -0.040 0.000 0.949 26 R HN 0.458 nan 8.270 nan 0.000 0.471 27 L N 0.863 121.941 121.223 -0.240 0.000 2.322 27 L HA 0.471 4.809 4.340 -0.004 0.000 0.281 27 L C -1.386 175.257 176.870 -0.378 0.000 1.014 27 L CA -0.474 54.267 54.840 -0.166 0.000 0.815 27 L CB 1.251 43.250 42.059 -0.100 0.000 1.247 27 L HN -0.181 nan 8.230 nan 0.000 0.421 28 F N 2.360 122.329 119.950 0.032 0.000 2.563 28 F HA 0.532 5.053 4.527 -0.010 0.000 0.316 28 F C 0.108 175.884 175.800 -0.041 0.000 1.076 28 F CA -0.632 57.385 58.000 0.028 0.000 0.921 28 F CB 1.956 41.006 39.000 0.082 0.000 1.209 28 F HN 0.375 nan 8.300 nan 0.000 0.462 29 E N 1.943 122.212 120.200 0.116 0.000 2.171 29 E HA 0.222 4.569 4.350 -0.004 0.000 0.271 29 E C -0.951 175.515 176.600 -0.224 0.000 0.916 29 E CA -0.960 55.393 56.400 -0.077 0.000 0.774 29 E CB 2.141 31.821 29.700 -0.033 0.000 1.128 29 E HN 0.465 nan 8.360 nan 0.000 0.403 30 K N 4.156 124.300 120.400 -0.427 0.000 2.227 30 K HA 0.211 4.529 4.320 -0.004 0.000 0.280 30 K C -0.991 175.193 176.600 -0.693 0.000 1.041 30 K CA -0.249 55.729 56.287 -0.515 0.000 0.905 30 K CB 0.616 32.764 32.500 -0.588 0.000 1.068 30 K HN 0.497 nan 8.250 nan 0.000 0.470 31 H N 2.579 121.523 119.070 -0.211 0.000 2.980 31 H HA 0.335 4.892 4.556 0.002 0.000 0.367 31 H C -2.616 172.590 175.328 -0.205 0.000 1.206 31 H CA -2.051 53.887 56.048 -0.183 0.000 1.126 31 H CB 1.839 31.463 29.762 -0.231 0.000 1.838 31 H HN 0.534 nan 8.280 nan 0.000 0.552 32 P HA 0.342 nan 4.420 nan 0.000 0.278 32 P C -0.062 177.062 177.300 -0.292 0.000 1.238 32 P CA -0.105 62.816 63.100 -0.299 0.000 0.794 32 P CB 1.116 32.429 31.700 -0.644 0.000 0.955 33 G N -0.338 108.399 108.800 -0.103 0.000 2.827 33 G HA2 0.677 4.635 3.960 -0.004 0.000 0.296 33 G HA3 0.677 4.635 3.960 -0.004 0.000 0.296 33 G C -0.893 173.993 174.900 -0.023 0.000 1.362 33 G CA -0.726 44.341 45.100 -0.055 0.000 0.809 33 G HN 0.740 nan 8.290 nan 0.000 0.522 34 G N -1.693 107.068 108.800 -0.064 0.000 3.448 34 G HA2 0.421 4.379 3.960 -0.004 0.000 0.685 34 G HA3 0.421 4.379 3.960 -0.004 0.000 0.685 34 G C 0.842 175.701 174.900 -0.069 0.000 1.151 34 G CA 0.662 45.683 45.100 -0.132 0.000 1.023 34 G HN 1.983 nan 8.290 nan 0.000 0.499 35 A N 4.146 126.908 122.820 -0.095 0.000 1.894 35 A HA -0.064 4.254 4.320 -0.004 0.000 0.220 35 A C 0.729 178.276 177.584 -0.061 0.000 1.237 35 A CA 2.943 54.937 52.037 -0.071 0.000 0.660 35 A CB -1.257 17.686 19.000 -0.096 0.000 0.835 35 A HN 0.615 nan 8.150 nan 0.000 0.461 36 P HA -0.133 nan 4.420 nan 0.000 0.216 36 P C 1.670 178.931 177.300 -0.064 0.000 1.150 36 P CA 2.055 65.122 63.100 -0.055 0.000 0.843 36 P CB -0.138 31.536 31.700 -0.044 0.000 0.787 37 A N -0.620 122.170 122.820 -0.050 0.000 1.929 37 A HA -0.173 4.145 4.320 -0.004 0.000 0.216 37 A C 2.074 179.603 177.584 -0.093 0.000 1.176 37 A CA 1.545 53.559 52.037 -0.039 0.000 0.628 37 A CB -1.293 17.748 19.000 0.068 0.000 0.816 37 A HN 0.110 nan 8.150 nan 0.000 0.444 38 N N 0.342 119.050 118.700 0.013 0.000 2.120 38 N HA -0.117 4.621 4.740 -0.004 0.000 0.188 38 N C 1.658 177.069 175.510 -0.165 0.000 1.024 38 N CA 1.604 54.646 53.050 -0.014 0.000 0.852 38 N CB -0.589 37.969 38.487 0.119 0.000 1.003 38 N HN 0.264 nan 8.380 nan 0.000 0.424 39 V N 1.505 121.348 119.914 -0.118 0.000 2.358 39 V HA -0.132 3.985 4.120 -0.004 0.000 0.246 39 V C 2.419 178.416 176.094 -0.163 0.000 1.047 39 V CA 1.608 63.834 62.300 -0.123 0.000 1.035 39 V CB -0.980 30.791 31.823 -0.087 0.000 0.658 39 V HN 0.280 nan 8.190 nan 0.000 0.452 40 A N -0.189 122.527 122.820 -0.174 0.000 1.908 40 A HA -0.188 4.130 4.320 -0.004 0.000 0.218 40 A C 2.396 179.818 177.584 -0.271 0.000 1.181 40 A CA 2.242 54.167 52.037 -0.187 0.000 0.627 40 A CB -0.702 18.197 19.000 -0.168 0.000 0.818 40 A HN 0.342 nan 8.150 nan 0.000 0.445 41 V N -0.329 119.321 119.914 -0.440 0.000 2.427 41 V HA -0.136 3.982 4.120 -0.004 0.000 0.248 41 V C 2.774 178.649 176.094 -0.366 0.000 1.051 41 V CA 1.839 63.788 62.300 -0.585 0.000 1.048 41 V CB -1.251 29.820 31.823 -1.254 0.000 0.666 41 V HN 0.626 nan 8.190 nan 0.000 0.456 42 G N -0.128 108.499 108.800 -0.289 0.000 2.421 42 G HA2 -0.198 3.760 3.960 -0.004 0.000 0.216 42 G HA3 -0.198 3.760 3.960 -0.004 0.000 0.216 42 G C 1.680 176.501 174.900 -0.132 0.000 1.171 42 G CA 1.210 46.203 45.100 -0.177 0.000 0.775 42 G HN 0.366 nan 8.290 nan 0.000 0.543 43 V N 0.930 120.767 119.914 -0.127 0.000 2.287 43 V HA -0.219 3.899 4.120 -0.004 0.000 0.248 43 V C 3.025 179.071 176.094 -0.080 0.000 1.053 43 V CA 2.326 64.574 62.300 -0.085 0.000 1.027 43 V CB -0.702 31.072 31.823 -0.082 0.000 0.646 43 V HN 0.485 nan 8.190 nan 0.000 0.447 44 S N -0.391 115.240 115.700 -0.115 0.000 2.368 44 S HA -0.221 4.246 4.470 -0.004 0.000 0.225 44 S C 2.155 176.707 174.600 -0.080 0.000 1.030 44 S CA 1.585 59.724 58.200 -0.102 0.000 0.999 44 S CB -0.294 62.822 63.200 -0.141 0.000 0.844 44 S HN 0.570 nan 8.310 nan 0.000 0.459 45 R N 0.264 120.708 120.500 -0.094 0.000 2.193 45 R HA 0.077 4.414 4.340 -0.004 0.000 0.229 45 R C 1.786 178.071 176.300 -0.026 0.000 1.110 45 R CA 0.990 57.053 56.100 -0.061 0.000 0.988 45 R CB -0.343 29.915 30.300 -0.070 0.000 0.871 45 R HN 0.442 nan 8.270 nan 0.000 0.458 46 L N -0.311 120.902 121.223 -0.017 0.000 2.599 46 L HA 0.142 4.480 4.340 -0.004 0.000 0.230 46 L C 1.039 177.927 176.870 0.029 0.000 1.141 46 L CA 0.407 55.267 54.840 0.033 0.000 0.877 46 L CB 0.124 42.226 42.059 0.070 0.000 1.009 46 L HN 0.436 nan 8.230 nan 0.000 0.447 47 G N 0.022 108.821 108.800 -0.001 0.000 2.141 47 G HA2 -0.224 3.734 3.960 -0.004 0.000 0.231 47 G HA3 -0.224 3.734 3.960 -0.004 0.000 0.231 47 G C 0.035 174.926 174.900 -0.014 0.000 0.984 47 G CA -0.097 44.999 45.100 -0.006 0.000 0.660 47 G HN 0.106 nan 8.290 nan 0.000 0.525 48 V N 1.207 121.108 119.914 -0.021 0.000 2.435 48 V HA 0.401 4.519 4.120 -0.004 0.000 0.290 48 V C 0.831 176.904 176.094 -0.036 0.000 1.030 48 V CA -0.990 61.295 62.300 -0.026 0.000 0.881 48 V CB 1.664 33.473 31.823 -0.024 0.000 0.983 48 V HN 0.341 nan 8.190 nan 0.000 0.445 49 K N 2.465 122.846 120.400 -0.032 0.000 2.484 49 K HA 0.227 4.545 4.320 -0.004 0.000 0.280 49 K C 0.067 176.641 176.600 -0.043 0.000 1.013 49 K CA 0.370 56.636 56.287 -0.035 0.000 1.029 49 K CB 0.431 32.915 32.500 -0.027 0.000 0.902 49 K HN 0.612 nan 8.250 nan 0.000 0.481 50 S N 1.351 117.018 115.700 -0.055 0.000 2.526 50 S HA 0.498 4.965 4.470 -0.004 0.000 0.293 50 S C -1.198 173.364 174.600 -0.064 0.000 1.092 50 S CA -0.680 57.481 58.200 -0.066 0.000 0.980 50 S CB 1.382 64.524 63.200 -0.096 0.000 1.048 50 S HN 0.485 nan 8.310 nan 0.000 0.483 51 S N 2.329 117.995 115.700 -0.058 0.000 2.548 51 S HA 0.719 5.187 4.470 -0.004 0.000 0.286 51 S C -1.694 172.871 174.600 -0.057 0.000 1.098 51 S CA -0.557 57.611 58.200 -0.053 0.000 0.930 51 S CB 1.594 64.770 63.200 -0.040 0.000 1.070 51 S HN 0.652 nan 8.310 nan 0.000 0.480 52 L N 3.481 124.670 121.223 -0.057 0.000 2.381 52 L HA 0.641 4.979 4.340 -0.004 0.000 0.274 52 L C -1.607 175.234 176.870 -0.049 0.000 0.988 52 L CA -0.474 54.333 54.840 -0.054 0.000 0.824 52 L CB 1.115 43.138 42.059 -0.059 0.000 1.263 52 L HN 0.521 nan 8.230 nan 0.000 0.410 53 I N 4.357 124.897 120.570 -0.051 0.000 2.328 53 I HA 0.598 4.766 4.170 -0.004 0.000 0.287 53 I C 0.219 176.310 176.117 -0.044 0.000 1.012 53 I CA 0.074 61.337 61.300 -0.062 0.000 1.195 53 I CB 0.549 38.492 38.000 -0.094 0.000 1.350 53 I HN 0.756 nan 8.210 nan 0.000 0.464 54 S N 6.182 121.864 115.700 -0.030 0.000 2.755 54 S HA 0.615 5.083 4.470 -0.004 0.000 0.286 54 S C -1.493 173.117 174.600 0.018 0.000 1.207 54 S CA -0.653 57.545 58.200 -0.003 0.000 0.892 54 S CB 2.050 65.244 63.200 -0.011 0.000 1.240 54 S HN 0.606 nan 8.310 nan 0.000 0.525 55 K N 1.262 121.697 120.400 0.058 0.000 2.535 55 K HA 0.639 4.956 4.320 -0.004 0.000 0.251 55 K C -1.266 175.387 176.600 0.089 0.000 0.942 55 K CA -0.633 55.689 56.287 0.058 0.000 0.798 55 K CB 1.745 34.276 32.500 0.050 0.000 1.267 55 K HN 0.649 nan 8.250 nan 0.000 0.434 56 V N -0.158 119.799 119.914 0.071 0.000 3.158 56 V HA 0.867 4.985 4.120 -0.004 0.000 0.315 56 V C 0.188 176.322 176.094 0.065 0.000 1.148 56 V CA -0.663 61.692 62.300 0.092 0.000 1.042 56 V CB 1.500 33.383 31.823 0.099 0.000 1.101 56 V HN 0.768 nan 8.190 nan 0.000 0.448 57 G N 0.189 109.037 108.800 0.081 0.000 2.528 57 G HA2 0.323 4.281 3.960 -0.004 0.000 0.289 57 G HA3 0.323 4.281 3.960 -0.004 0.000 0.289 57 G C -0.256 174.670 174.900 0.042 0.000 1.192 57 G CA -0.557 44.564 45.100 0.034 0.000 0.921 57 G HN 0.985 nan 8.290 nan 0.000 0.512 58 N N 0.589 119.290 118.700 0.001 0.000 3.124 58 N HA 0.234 4.972 4.740 -0.004 0.000 0.284 58 N C -0.959 174.578 175.510 0.044 0.000 1.209 58 N CA -0.508 52.552 53.050 0.017 0.000 1.149 58 N CB -0.163 38.319 38.487 -0.008 0.000 1.434 58 N HN 0.576 nan 8.380 nan 0.000 0.529 59 D N -0.379 120.063 120.400 0.070 0.000 2.615 59 D HA 0.357 4.995 4.640 -0.004 0.000 0.267 59 D C -2.336 173.988 176.300 0.039 0.000 1.236 59 D CA -1.461 52.570 54.000 0.053 0.000 0.839 59 D CB 0.517 41.376 40.800 0.099 0.000 1.380 59 D HN -0.112 nan 8.370 nan 0.000 0.433 60 P HA -0.137 nan 4.420 nan 0.000 0.216 60 P C 0.993 178.427 177.300 0.224 0.000 1.154 60 P CA 1.283 64.394 63.100 0.018 0.000 0.865 60 P CB -0.034 31.589 31.700 -0.127 0.000 0.789 61 F N -0.735 119.244 119.950 0.049 0.000 2.259 61 F HA 0.061 4.581 4.527 -0.012 0.000 0.298 61 F C 2.509 178.394 175.800 0.142 0.000 1.088 61 F CA 1.062 59.112 58.000 0.085 0.000 1.358 61 F CB -1.907 37.106 39.000 0.022 0.000 1.040 61 F HN -0.054 nan 8.300 nan 0.000 0.505 62 G N -0.344 108.628 108.800 0.287 0.000 2.408 62 G HA2 -0.202 3.756 3.960 -0.004 0.000 0.217 62 G HA3 -0.202 3.756 3.960 -0.004 0.000 0.217 62 G C 1.618 176.613 174.900 0.158 0.000 1.150 62 G CA 0.551 45.764 45.100 0.189 0.000 0.776 62 G HN 0.330 nan 8.290 nan 0.000 0.542 63 E N -0.663 119.635 120.200 0.163 0.000 2.077 63 E HA -0.154 4.194 4.350 -0.004 0.000 0.193 63 E C 2.048 178.743 176.600 0.158 0.000 0.989 63 E CA 1.018 57.497 56.400 0.132 0.000 0.800 63 E CB -0.289 29.483 29.700 0.120 0.000 0.746 63 E HN 0.548 nan 8.360 nan 0.000 0.452 64 Y N 1.473 121.830 120.300 0.095 0.000 2.128 64 Y HA -0.231 4.321 4.550 0.003 0.000 0.284 64 Y C 1.829 177.759 175.900 0.049 0.000 1.154 64 Y CA 1.486 59.626 58.100 0.067 0.000 1.149 64 Y CB -0.243 38.258 38.460 0.068 0.000 0.976 64 Y HN -0.050 nan 8.280 nan 0.000 0.505 65 L N -0.419 120.772 121.223 -0.053 0.000 2.046 65 L HA -0.219 4.119 4.340 -0.004 0.000 0.208 65 L C 2.505 179.337 176.870 -0.063 0.000 1.077 65 L CA 1.493 56.253 54.840 -0.134 0.000 0.747 65 L CB -0.592 41.485 42.059 0.029 0.000 0.896 65 L HN 0.263 nan 8.230 nan 0.000 0.432 66 I N -0.262 120.304 120.570 -0.005 0.000 2.226 66 I HA -0.287 3.881 4.170 -0.004 0.000 0.245 66 I C 2.511 178.619 176.117 -0.015 0.000 1.100 66 I CA 1.350 62.652 61.300 0.003 0.000 1.374 66 I CB -0.259 37.754 38.000 0.021 0.000 1.057 66 I HN 0.296 nan 8.210 nan 0.000 0.413 67 E N 0.451 120.633 120.200 -0.031 0.000 2.058 67 E HA -0.234 4.114 4.350 -0.004 0.000 0.194 67 E C 2.149 178.720 176.600 -0.048 0.000 0.997 67 E CA 1.158 57.540 56.400 -0.030 0.000 0.801 67 E CB 0.012 29.704 29.700 -0.012 0.000 0.746 67 E HN 0.379 nan 8.360 nan 0.000 0.450 68 E N 0.573 120.691 120.200 -0.138 0.000 2.110 68 E HA -0.160 4.188 4.350 -0.004 0.000 0.193 68 E C 2.257 178.954 176.600 0.161 0.000 0.988 68 E CA 0.700 57.077 56.400 -0.039 0.000 0.804 68 E CB -0.212 29.334 29.700 -0.257 0.000 0.745 68 E HN 0.326 nan 8.360 nan 0.000 0.458 69 L N 0.536 121.828 121.223 0.115 0.000 2.093 69 L HA -0.134 4.204 4.340 -0.004 0.000 0.208 69 L C 2.651 179.503 176.870 -0.031 0.000 1.085 69 L CA 1.027 55.881 54.840 0.023 0.000 0.755 69 L CB -0.384 41.675 42.059 0.000 0.000 0.904 69 L HN 0.095 nan 8.230 nan 0.000 0.435 70 S N 0.045 115.739 115.700 -0.010 0.000 2.368 70 S HA -0.196 4.272 4.470 -0.004 0.000 0.225 70 S C 1.950 176.544 174.600 -0.011 0.000 1.030 70 S CA 1.342 59.532 58.200 -0.015 0.000 0.999 70 S CB -0.026 63.170 63.200 -0.006 0.000 0.844 70 S HN 0.330 nan 8.310 nan 0.000 0.459 71 K N 0.429 120.835 120.400 0.009 0.000 2.209 71 K HA -0.005 4.313 4.320 -0.004 0.000 0.204 71 K C 1.463 178.065 176.600 0.004 0.000 1.048 71 K CA 1.065 57.363 56.287 0.019 0.000 0.940 71 K CB -0.011 32.517 32.500 0.047 0.000 0.729 71 K HN 0.339 nan 8.250 nan 0.000 0.451 72 E N 0.607 120.791 120.200 -0.027 0.000 2.465 72 E HA 0.019 4.367 4.350 -0.004 0.000 0.191 72 E C -0.324 176.216 176.600 -0.100 0.000 1.053 72 E CA 0.016 56.363 56.400 -0.088 0.000 0.869 72 E CB 0.140 29.703 29.700 -0.228 0.000 0.977 72 E HN 0.235 nan 8.360 nan 0.000 0.483 73 N N -0.066 118.593 118.700 -0.068 0.000 2.776 73 N HA -0.150 4.587 4.740 -0.004 0.000 0.250 73 N C -0.395 175.068 175.510 -0.079 0.000 1.112 73 N CA 0.493 53.507 53.050 -0.060 0.000 0.733 73 N CB -1.757 36.700 38.487 -0.050 0.000 1.097 73 N HN -0.010 nan 8.380 nan 0.000 0.558 74 V N 1.180 121.032 119.914 -0.104 0.000 2.461 74 V HA 0.087 4.205 4.120 -0.004 0.000 0.275 74 V C 0.813 176.862 176.094 -0.074 0.000 1.047 74 V CA -0.611 61.623 62.300 -0.111 0.000 0.955 74 V CB 1.490 33.215 31.823 -0.163 0.000 0.988 74 V HN 0.135 nan 8.190 nan 0.000 0.471 75 D N 3.797 124.161 120.400 -0.061 0.000 2.434 75 D HA 0.010 4.648 4.640 -0.004 0.000 0.252 75 D C 1.195 177.470 176.300 -0.042 0.000 1.185 75 D CA 0.589 54.563 54.000 -0.043 0.000 0.886 75 D CB 1.150 41.928 40.800 -0.037 0.000 1.148 75 D HN 0.751 nan 8.370 nan 0.000 0.483 76 T N 0.764 115.299 114.554 -0.031 0.000 3.105 76 T HA 0.154 4.502 4.350 -0.004 0.000 0.253 76 T C 1.588 176.277 174.700 -0.019 0.000 1.047 76 T CA -0.307 61.778 62.100 -0.025 0.000 0.944 76 T CB -0.001 68.858 68.868 -0.016 0.000 1.016 76 T HN 0.310 nan 8.240 nan 0.000 0.544 77 R N 0.983 121.471 120.500 -0.019 0.000 2.127 77 R HA 0.021 4.358 4.340 -0.004 0.000 0.238 77 R C 2.437 178.724 176.300 -0.022 0.000 1.134 77 R CA 1.392 57.482 56.100 -0.016 0.000 0.975 77 R CB -0.513 29.779 30.300 -0.013 0.000 0.865 77 R HN 0.514 nan 8.270 nan 0.000 0.447 78 G N 0.331 109.112 108.800 -0.033 0.000 3.026 78 G HA2 0.083 4.041 3.960 -0.004 0.000 0.208 78 G HA3 0.083 4.041 3.960 -0.004 0.000 0.208 78 G C 0.399 175.274 174.900 -0.042 0.000 1.169 78 G CA -0.245 44.826 45.100 -0.048 0.000 0.788 78 G HN 0.096 nan 8.290 nan 0.000 0.533 79 I N 1.776 122.332 120.570 -0.024 0.000 2.297 79 I HA 0.207 4.374 4.170 -0.004 0.000 0.291 79 I C -0.238 175.877 176.117 -0.004 0.000 1.033 79 I CA -0.571 60.722 61.300 -0.011 0.000 1.253 79 I CB 1.638 39.637 38.000 -0.002 0.000 1.396 79 I HN -0.268 nan 8.210 nan 0.000 0.476 80 V N 6.994 126.906 119.914 -0.003 0.000 2.743 80 V HA 0.260 4.378 4.120 -0.004 0.000 0.301 80 V C 0.344 176.446 176.094 0.012 0.000 1.057 80 V CA -0.782 61.518 62.300 0.001 0.000 1.006 80 V CB 1.650 33.470 31.823 -0.005 0.000 1.024 80 V HN 0.614 nan 8.190 nan 0.000 0.473 81 K N 2.547 122.953 120.400 0.011 0.000 2.211 81 K HA 0.301 4.618 4.320 -0.004 0.000 0.275 81 K C -0.702 175.898 176.600 0.000 0.000 1.024 81 K CA -0.538 55.756 56.287 0.013 0.000 0.887 81 K CB 1.029 33.537 32.500 0.013 0.000 1.084 81 K HN 0.627 nan 8.250 nan 0.000 0.463 82 D N 2.774 123.170 120.400 -0.006 0.000 2.249 82 D HA 0.029 4.667 4.640 -0.004 0.000 0.246 82 D C 0.433 176.699 176.300 -0.057 0.000 1.114 82 D CA -0.030 53.954 54.000 -0.026 0.000 0.854 82 D CB 1.272 42.055 40.800 -0.028 0.000 1.132 82 D HN 0.419 nan 8.370 nan 0.000 0.461 83 E N 2.481 122.650 120.200 -0.053 0.000 2.285 83 E HA -0.059 4.289 4.350 -0.004 0.000 0.194 83 E C 1.049 177.584 176.600 -0.107 0.000 0.997 83 E CA 0.691 57.051 56.400 -0.067 0.000 0.845 83 E CB 0.470 30.147 29.700 -0.039 0.000 0.782 83 E HN 0.428 nan 8.360 nan 0.000 0.491 84 K N 0.214 120.550 120.400 -0.105 0.000 2.262 84 K HA 0.114 4.432 4.320 -0.004 0.000 0.200 84 K C 0.724 177.213 176.600 -0.185 0.000 1.058 84 K CA 0.407 56.623 56.287 -0.118 0.000 0.974 84 K CB 0.475 32.939 32.500 -0.061 0.000 0.910 84 K HN -0.101 nan 8.250 nan 0.000 0.484 85 K N 1.610 121.914 120.400 -0.160 0.000 2.138 85 K HA 0.282 4.600 4.320 -0.004 0.000 0.263 85 K C -0.256 176.221 176.600 -0.205 0.000 0.965 85 K CA -0.432 55.770 56.287 -0.142 0.000 0.868 85 K CB 1.127 33.598 32.500 -0.048 0.000 1.083 85 K HN 0.108 nan 8.250 nan 0.000 0.443 86 H N -0.141 118.940 119.070 0.018 0.000 2.508 86 H HA 0.154 4.709 4.556 -0.002 0.000 0.358 86 H C 0.026 175.383 175.328 0.049 0.000 1.212 86 H CA 0.117 56.178 56.048 0.023 0.000 1.356 86 H CB 0.752 30.518 29.762 0.008 0.000 1.525 86 H HN 0.395 nan 8.280 nan 0.000 0.578 87 T N 1.380 116.072 114.554 0.229 0.000 2.933 87 T HA 0.063 4.411 4.350 -0.004 0.000 0.306 87 T C 0.991 175.814 174.700 0.204 0.000 1.045 87 T CA 0.307 62.533 62.100 0.210 0.000 1.143 87 T CB 0.116 69.142 68.868 0.264 0.000 1.003 87 T HN 0.742 nan 8.240 nan 0.000 0.540 88 G N 2.055 110.992 108.800 0.228 0.000 2.491 88 G HA2 0.490 4.448 3.960 -0.004 0.000 0.238 88 G HA3 0.490 4.448 3.960 -0.004 0.000 0.238 88 G C -0.138 174.878 174.900 0.194 0.000 1.277 88 G CA -0.590 44.674 45.100 0.273 0.000 0.851 88 G HN 0.919 nan 8.290 nan 0.000 0.573 89 I N -1.342 119.320 120.570 0.154 0.000 2.894 89 I HA 0.807 4.975 4.170 -0.004 0.000 0.302 89 I C -1.290 174.849 176.117 0.036 0.000 1.188 89 I CA -1.401 59.882 61.300 -0.028 0.000 1.014 89 I CB 2.450 40.328 38.000 -0.204 0.000 1.242 89 I HN 0.521 nan 8.210 nan 0.000 0.430 90 V N 4.612 124.450 119.914 -0.126 0.000 2.777 90 V HA 0.556 4.674 4.120 -0.004 0.000 0.306 90 V C -1.734 174.263 176.094 -0.162 0.000 1.112 90 V CA -0.318 62.008 62.300 0.044 0.000 0.917 90 V CB 2.129 34.011 31.823 0.098 0.000 1.018 90 V HN 0.646 nan 8.190 nan 0.000 0.426 91 F N 6.388 126.428 119.950 0.150 0.000 2.405 91 F HA 0.697 5.220 4.527 -0.007 0.000 0.355 91 F C 0.352 176.290 175.800 0.231 0.000 1.121 91 F CA -0.344 57.711 58.000 0.091 0.000 1.112 91 F CB 1.891 40.886 39.000 -0.010 0.000 1.126 91 F HN 0.543 nan 8.300 nan 0.000 0.481 92 V N 1.233 121.367 119.914 0.367 0.000 2.823 92 V HA 0.735 4.853 4.120 -0.004 0.000 0.312 92 V C -1.094 175.172 176.094 0.288 0.000 1.072 92 V CA -0.883 61.608 62.300 0.319 0.000 0.937 92 V CB 1.854 33.795 31.823 0.197 0.000 1.013 92 V HN 0.649 nan 8.190 nan 0.000 0.430 93 Q N 2.695 122.632 119.800 0.228 0.000 2.347 93 Q HA 0.590 4.928 4.340 -0.004 0.000 0.265 93 Q C -0.501 175.567 176.000 0.113 0.000 1.024 93 Q CA -0.288 55.604 55.803 0.149 0.000 0.731 93 Q CB 1.416 30.230 28.738 0.127 0.000 1.245 93 Q HN 0.878 nan 8.270 nan 0.000 0.472 94 L N 1.755 123.026 121.223 0.080 0.000 2.375 94 L HA 0.229 4.567 4.340 -0.004 0.000 0.215 94 L C 0.597 177.490 176.870 0.037 0.000 1.108 94 L CA 0.269 55.142 54.840 0.055 0.000 0.830 94 L CB 0.019 42.098 42.059 0.033 0.000 0.959 94 L HN 0.409 nan 8.230 nan 0.000 0.457 95 K N 0.292 120.710 120.400 0.030 0.000 2.132 95 K HA 0.444 4.762 4.320 -0.004 0.000 0.240 95 K C 0.565 177.176 176.600 0.019 0.000 1.036 95 K CA 0.344 56.641 56.287 0.017 0.000 0.888 95 K CB 0.243 32.747 32.500 0.006 0.000 1.071 95 K HN 0.077 nan 8.250 nan 0.000 0.502 96 G N -0.434 108.374 108.800 0.012 0.000 2.860 96 G HA2 -0.193 3.765 3.960 -0.004 0.000 0.553 96 G HA3 -0.193 3.765 3.960 -0.004 0.000 0.553 96 G C 0.473 175.381 174.900 0.014 0.000 1.439 96 G CA -0.279 44.828 45.100 0.011 0.000 0.879 96 G HN 0.636 nan 8.290 nan 0.000 0.545 97 A N -0.496 122.331 122.820 0.011 0.000 2.168 97 A HA 0.455 4.773 4.320 -0.004 0.000 0.215 97 A C 1.626 179.220 177.584 0.016 0.000 1.152 97 A CA 2.099 54.143 52.037 0.011 0.000 0.716 97 A CB -0.019 18.986 19.000 0.008 0.000 0.794 97 A HN 1.657 nan 8.150 nan 0.000 0.465 98 S N 1.708 117.420 115.700 0.020 0.000 2.060 98 S HA 0.340 4.808 4.470 -0.004 0.000 0.156 98 S C -2.747 171.877 174.600 0.039 0.000 1.690 98 S CA -1.064 57.151 58.200 0.025 0.000 1.238 98 S CB 0.739 63.950 63.200 0.017 0.000 1.150 98 S HN 0.409 nan 8.310 nan 0.000 0.437 99 P HA 0.186 nan 4.420 nan 0.000 0.266 99 P C -0.264 177.101 177.300 0.108 0.000 1.195 99 P CA 0.167 63.315 63.100 0.080 0.000 0.768 99 P CB 0.837 32.586 31.700 0.080 0.000 0.838 100 S N 1.730 117.513 115.700 0.137 0.000 2.685 100 S HA 0.893 5.361 4.470 -0.004 0.000 0.282 100 S C -0.841 173.914 174.600 0.258 0.000 1.159 100 S CA -0.758 57.518 58.200 0.127 0.000 0.833 100 S CB 1.729 64.951 63.200 0.035 0.000 1.151 100 S HN 0.533 nan 8.310 nan 0.000 0.485 101 F N -1.007 119.005 119.950 0.103 0.000 2.693 101 F HA 0.842 5.367 4.527 -0.005 0.000 0.309 101 F C -2.163 173.726 175.800 0.149 0.000 1.129 101 F CA -1.311 56.773 58.000 0.139 0.000 0.948 101 F CB 1.301 40.372 39.000 0.119 0.000 1.315 101 F HN 0.670 nan 8.300 nan 0.000 0.447 102 L N 4.039 125.496 121.223 0.390 0.000 2.427 102 L HA 0.610 4.948 4.340 -0.004 0.000 0.264 102 L C -1.911 175.273 176.870 0.524 0.000 0.989 102 L CA -0.692 54.328 54.840 0.299 0.000 0.865 102 L CB 1.412 43.627 42.059 0.260 0.000 1.209 102 L HN 0.913 nan 8.230 nan 0.000 0.430 103 L N 4.565 126.088 121.223 0.500 0.000 2.282 103 L HA 0.524 4.861 4.340 -0.004 0.000 0.288 103 L C -1.153 175.927 176.870 0.349 0.000 1.033 103 L CA -0.530 54.602 54.840 0.486 0.000 0.807 103 L CB 0.861 43.221 42.059 0.502 0.000 1.209 103 L HN 0.553 nan 8.230 nan 0.000 0.423 104 Y N 4.038 124.491 120.300 0.254 0.000 2.486 104 Y HA 0.094 4.644 4.550 -0.000 0.000 0.348 104 Y C 1.100 177.118 175.900 0.197 0.000 1.000 104 Y CA -0.527 57.690 58.100 0.195 0.000 1.253 104 Y CB 0.606 39.174 38.460 0.181 0.000 1.140 104 Y HN 0.704 nan 8.280 nan 0.000 0.526 105 D N -0.155 120.358 120.400 0.187 0.000 2.305 105 D HA -0.112 4.526 4.640 -0.004 0.000 0.206 105 D C -0.022 176.356 176.300 0.129 0.000 0.974 105 D CA 0.525 54.645 54.000 0.199 0.000 0.871 105 D CB -0.025 40.731 40.800 -0.073 0.000 0.947 105 D HN 0.413 nan 8.370 nan 0.000 0.516 106 D N 1.236 121.691 120.400 0.091 0.000 2.619 106 D HA 0.148 4.786 4.640 -0.004 0.000 0.224 106 D C 0.075 176.427 176.300 0.085 0.000 1.133 106 D CA 0.026 54.064 54.000 0.063 0.000 1.017 106 D CB 0.733 41.566 40.800 0.055 0.000 1.077 106 D HN 0.134 nan 8.370 nan 0.000 0.503 107 V N -2.480 117.456 119.914 0.037 0.000 3.167 107 V HA 0.660 4.778 4.120 -0.004 0.000 0.310 107 V C 1.288 177.313 176.094 -0.115 0.000 1.207 107 V CA -0.756 61.523 62.300 -0.033 0.000 1.059 107 V CB 1.204 32.979 31.823 -0.080 0.000 1.079 107 V HN 0.102 nan 8.190 nan 0.000 0.446 108 A N 0.474 123.251 122.820 -0.072 0.000 1.873 108 A HA -0.181 4.137 4.320 -0.004 0.000 0.218 108 A C 1.879 179.442 177.584 -0.035 0.000 1.193 108 A CA 2.633 54.652 52.037 -0.031 0.000 0.629 108 A CB -1.327 17.693 19.000 0.032 0.000 0.826 108 A HN 1.717 nan 8.150 nan 0.000 0.447 109 Y N -3.250 117.031 120.300 -0.032 0.000 2.483 109 Y HA 0.045 4.592 4.550 -0.005 0.000 0.291 109 Y C 1.432 177.281 175.900 -0.084 0.000 1.143 109 Y CA 0.632 58.671 58.100 -0.101 0.000 1.289 109 Y CB -0.740 37.603 38.460 -0.196 0.000 0.983 109 Y HN 0.151 nan 8.280 nan 0.000 0.556 110 F N 0.708 120.490 119.950 -0.280 0.000 2.797 110 F HA 0.189 4.713 4.527 -0.004 0.000 0.302 110 F C 0.786 176.548 175.800 -0.064 0.000 1.130 110 F CA -0.763 57.158 58.000 -0.132 0.000 1.387 110 F CB -0.534 38.319 39.000 -0.245 0.000 1.107 110 F HN 0.154 nan 8.300 nan 0.000 0.577 114 L N 1.350 122.610 121.223 0.060 0.000 2.151 114 L HA -0.223 4.114 4.340 -0.004 0.000 0.215 114 L C 2.722 179.663 176.870 0.118 0.000 1.084 114 L CA 2.174 57.078 54.840 0.108 0.000 0.764 114 L CB -0.654 41.510 42.059 0.176 0.000 0.891 114 L HN 0.863 nan 8.230 nan 0.000 0.435 115 N N -1.483 117.270 118.700 0.089 0.000 2.550 115 N HA -0.162 4.576 4.740 -0.004 0.000 0.186 115 N C 0.872 176.405 175.510 0.039 0.000 1.110 115 N CA 0.962 54.064 53.050 0.086 0.000 0.912 115 N CB -0.307 38.219 38.487 0.065 0.000 0.968 115 N HN 0.384 nan 8.380 nan 0.000 0.448 116 D N 0.536 120.935 120.400 -0.001 0.000 2.333 116 D HA 0.097 4.735 4.640 -0.004 0.000 0.208 116 D C 0.493 176.732 176.300 -0.101 0.000 0.984 116 D CA 0.017 53.997 54.000 -0.033 0.000 0.873 116 D CB 0.486 41.270 40.800 -0.027 0.000 0.935 116 D HN 0.206 nan 8.370 nan 0.000 0.521 117 I N 2.184 122.637 120.570 -0.194 0.000 2.533 117 I HA -0.033 4.134 4.170 -0.004 0.000 0.284 117 I C 0.853 176.712 176.117 -0.431 0.000 1.109 117 I CA -0.154 60.886 61.300 -0.432 0.000 1.412 117 I CB -0.126 37.348 38.000 -0.877 0.000 1.396 117 I HN -0.159 nan 8.210 nan 0.000 0.543 118 N N 6.585 125.100 118.700 -0.309 0.000 2.602 118 N HA 0.026 4.764 4.740 -0.004 0.000 0.238 118 N C 0.655 176.073 175.510 -0.154 0.000 1.084 118 N CA -0.265 52.697 53.050 -0.148 0.000 0.952 118 N CB 0.293 38.735 38.487 -0.076 0.000 1.244 118 N HN 0.461 nan 8.380 nan 0.000 0.512 119 W N 1.921 123.219 121.300 -0.004 0.000 2.374 119 W HA -0.087 4.571 4.660 -0.003 0.000 0.288 119 W C 1.659 178.174 176.519 -0.007 0.000 1.218 119 W CA 0.116 57.457 57.345 -0.007 0.000 1.245 119 W CB 0.193 29.649 29.460 -0.007 0.000 1.126 119 W HN 0.437 nan 8.180 nan 0.000 0.545 120 D N 0.378 120.895 120.400 0.195 0.000 2.123 120 D HA -0.184 4.453 4.640 -0.004 0.000 0.196 120 D C 2.075 178.417 176.300 0.071 0.000 0.992 120 D CA 1.553 55.622 54.000 0.114 0.000 0.833 120 D CB -0.590 40.256 40.800 0.076 0.000 0.954 120 D HN 0.192 nan 8.370 nan 0.000 0.455 121 I N 0.999 121.591 120.570 0.036 0.000 2.142 121 I HA -0.219 3.948 4.170 -0.004 0.000 0.240 121 I C 2.667 178.788 176.117 0.007 0.000 1.078 121 I CA 0.939 62.242 61.300 0.006 0.000 1.343 121 I CB -0.404 37.580 38.000 -0.026 0.000 1.046 121 I HN -0.039 nan 8.210 nan 0.000 0.405 122 V N -1.190 118.724 119.914 0.001 0.000 2.548 122 V HA -0.160 3.958 4.120 -0.004 0.000 0.249 122 V C 1.908 178.040 176.094 0.064 0.000 1.055 122 V CA 1.527 63.832 62.300 0.008 0.000 1.065 122 V CB -0.775 31.019 31.823 -0.048 0.000 0.681 122 V HN 0.420 nan 8.190 nan 0.000 0.462 123 E N 0.561 120.827 120.200 0.109 0.000 2.358 123 E HA -0.144 4.204 4.350 -0.004 0.000 0.195 123 E C 2.073 178.708 176.600 0.059 0.000 1.010 123 E CA 1.013 57.475 56.400 0.103 0.000 0.856 123 E CB 0.035 29.811 29.700 0.125 0.000 0.795 123 E HN 0.880 nan 8.360 nan 0.000 0.504 124 E N 1.145 121.373 120.200 0.046 0.000 2.371 124 E HA 0.032 4.380 4.350 -0.004 0.000 0.194 124 E C 0.269 176.880 176.600 0.019 0.000 1.012 124 E CA -0.002 56.414 56.400 0.028 0.000 0.860 124 E CB 0.253 29.966 29.700 0.022 0.000 0.811 124 E HN 0.094 nan 8.360 nan 0.000 0.502 125 A N 1.016 123.848 122.820 0.020 0.000 2.340 125 A HA 0.184 4.502 4.320 -0.004 0.000 0.268 125 A C 0.684 178.279 177.584 0.018 0.000 1.100 125 A CA -0.497 51.549 52.037 0.014 0.000 0.803 125 A CB 0.750 19.757 19.000 0.012 0.000 1.043 125 A HN 0.041 nan 8.150 nan 0.000 0.488 126 K N 0.623 121.030 120.400 0.012 0.000 2.262 126 K HA 0.274 4.591 4.320 -0.004 0.000 0.200 126 K C -0.073 176.539 176.600 0.020 0.000 1.049 126 K CA 1.054 57.349 56.287 0.014 0.000 0.979 126 K CB -0.000 32.503 32.500 0.005 0.000 0.773 126 K HN 0.720 nan 8.250 nan 0.000 0.474 127 I N 0.802 121.384 120.570 0.021 0.000 2.569 127 I HA 0.195 4.363 4.170 -0.004 0.000 0.290 127 I C -1.028 175.114 176.117 0.042 0.000 1.088 127 I CA -0.979 60.341 61.300 0.034 0.000 1.047 127 I CB 2.729 40.743 38.000 0.024 0.000 1.237 127 I HN -0.416 nan 8.210 nan 0.000 0.421 128 V N 4.713 124.668 119.914 0.069 0.000 2.409 128 V HA 0.377 4.495 4.120 -0.004 0.000 0.291 128 V C -0.462 175.730 176.094 0.164 0.000 1.020 128 V CA -0.616 61.733 62.300 0.082 0.000 0.848 128 V CB 1.919 33.775 31.823 0.055 0.000 0.990 128 V HN 0.768 nan 8.190 nan 0.000 0.430 129 N N 4.629 123.424 118.700 0.159 0.000 2.399 129 N HA 0.756 5.493 4.740 -0.004 0.000 0.295 129 N C -0.961 174.746 175.510 0.328 0.000 1.048 129 N CA -0.487 52.690 53.050 0.213 0.000 0.886 129 N CB 1.493 40.028 38.487 0.081 0.000 1.185 129 N HN 0.559 nan 8.380 nan 0.000 0.487 130 F N -0.270 119.753 119.950 0.122 0.000 2.668 130 F HA 0.869 5.393 4.527 -0.004 0.000 0.309 130 F C -0.192 175.747 175.800 0.232 0.000 1.117 130 F CA -1.032 57.063 58.000 0.160 0.000 0.951 130 F CB 1.021 40.130 39.000 0.181 0.000 1.323 130 F HN 0.491 nan 8.300 nan 0.000 0.451 131 G N -0.086 108.759 108.800 0.076 0.000 2.816 131 G HA2 0.432 4.390 3.960 -0.004 0.000 0.288 131 G HA3 0.432 4.390 3.960 -0.004 0.000 0.288 131 G C -0.069 174.951 174.900 0.199 0.000 1.334 131 G CA -0.443 44.554 45.100 -0.173 0.000 0.978 131 G HN 1.129 nan 8.290 nan 0.000 0.493 132 S N -1.159 114.592 115.700 0.085 0.000 2.461 132 S HA -0.070 4.398 4.470 -0.004 0.000 0.228 132 S C 2.191 177.061 174.600 0.451 0.000 1.005 132 S CA 1.212 59.669 58.200 0.428 0.000 0.942 132 S CB -0.089 63.334 63.200 0.373 0.000 0.776 132 S HN 0.304 nan 8.310 nan 0.000 0.514 133 V N 1.902 121.980 119.914 0.273 0.000 2.282 133 V HA -0.162 3.956 4.120 -0.004 0.000 0.249 133 V C 2.409 178.716 176.094 0.355 0.000 1.057 133 V CA 1.988 64.445 62.300 0.262 0.000 1.032 133 V CB -0.766 31.107 31.823 0.084 0.000 0.645 133 V HN 0.557 nan 8.190 nan 0.000 0.447 134 I N -0.474 120.267 120.570 0.285 0.000 2.454 134 I HA -0.170 3.997 4.170 -0.004 0.000 0.254 134 I C 1.827 178.228 176.117 0.473 0.000 1.156 134 I CA 1.576 63.075 61.300 0.332 0.000 1.433 134 I CB -0.209 37.926 38.000 0.225 0.000 1.082 134 I HN 0.219 nan 8.210 nan 0.000 0.432 135 L N -0.083 121.413 121.223 0.455 0.000 2.554 135 L HA 0.097 4.435 4.340 -0.004 0.000 0.226 135 L C 2.427 179.429 176.870 0.220 0.000 1.137 135 L CA 0.587 55.681 54.840 0.425 0.000 0.863 135 L CB -0.832 41.563 42.059 0.562 0.000 0.985 135 L HN 0.221 nan 8.230 nan 0.000 0.451 136 A N 0.012 122.835 122.820 0.004 0.000 2.070 136 A HA -0.041 4.277 4.320 -0.004 0.000 0.220 136 A C 1.142 178.296 177.584 -0.715 0.000 1.159 136 A CA 1.111 52.655 52.037 -0.821 0.000 0.656 136 A CB -0.114 18.514 19.000 -0.620 0.000 0.800 136 A HN 0.255 nan 8.150 nan 0.000 0.453 137 R N -1.285 118.939 120.500 -0.460 0.000 2.740 137 R HA 0.388 4.725 4.340 -0.004 0.000 0.273 137 R C -1.506 174.716 176.300 -0.130 0.000 0.998 137 R CA -0.607 55.211 56.100 -0.470 0.000 0.900 137 R CB 0.883 30.589 30.300 -0.989 0.000 1.223 137 R HN 0.337 nan 8.270 nan 0.000 0.466 138 N N 1.478 120.121 118.700 -0.095 0.000 2.489 138 N HA 0.305 5.043 4.740 -0.004 0.000 0.284 138 N C -1.452 174.058 175.510 -0.000 0.000 1.158 138 N CA -1.364 51.684 53.050 -0.002 0.000 0.965 138 N CB 1.441 39.928 38.487 0.001 0.000 1.195 138 N HN 0.289 nan 8.380 nan 0.000 0.506 139 P HA 0.015 nan 4.420 nan 0.000 0.231 139 P C 0.567 177.918 177.300 0.085 0.000 1.168 139 P CA 0.769 63.901 63.100 0.053 0.000 0.779 139 P CB 0.362 32.088 31.700 0.044 0.000 0.844 140 S N 0.447 116.226 115.700 0.131 0.000 2.402 140 S HA -0.181 4.287 4.470 -0.004 0.000 0.233 140 S C 2.099 176.794 174.600 0.160 0.000 1.030 140 S CA 1.262 59.560 58.200 0.165 0.000 1.003 140 S CB -0.627 62.736 63.200 0.272 0.000 0.813 140 S HN 0.255 nan 8.310 nan 0.000 0.477 141 R N 1.118 121.715 120.500 0.162 0.000 2.070 141 R HA -0.096 4.242 4.340 -0.004 0.000 0.233 141 R C 2.121 178.493 176.300 0.121 0.000 1.137 141 R CA 1.714 57.914 56.100 0.167 0.000 0.945 141 R CB -0.207 30.189 30.300 0.161 0.000 0.845 141 R HN 0.424 nan 8.270 nan 0.000 0.430 142 E N -0.844 119.412 120.200 0.092 0.000 2.150 142 E HA -0.124 4.224 4.350 -0.004 0.000 0.193 142 E C 1.825 178.461 176.600 0.060 0.000 0.985 142 E CA 1.621 58.064 56.400 0.071 0.000 0.814 142 E CB 0.103 29.840 29.700 0.061 0.000 0.752 142 E HN 0.413 nan 8.360 nan 0.000 0.466 143 T N 0.979 115.569 114.554 0.061 0.000 2.701 143 T HA -0.078 4.270 4.350 -0.004 0.000 0.263 143 T C 1.266 175.972 174.700 0.010 0.000 1.040 143 T CA 0.526 62.652 62.100 0.042 0.000 1.147 143 T CB -0.085 68.803 68.868 0.034 0.000 0.865 143 T HN -0.086 nan 8.240 nan 0.000 0.426 147 V N 2.880 122.843 119.914 0.083 0.000 2.295 147 V HA -0.275 3.843 4.120 -0.004 0.000 0.246 147 V C 2.187 178.306 176.094 0.042 0.000 1.049 147 V CA 1.735 64.101 62.300 0.110 0.000 1.024 147 V CB -0.399 31.334 31.823 -0.150 0.000 0.648 147 V HN 0.258 nan 8.190 nan 0.000 0.447 148 I N 0.190 120.691 120.570 -0.115 0.000 2.127 148 I HA -0.239 3.929 4.170 -0.004 0.000 0.241 148 I C 2.431 178.513 176.117 -0.057 0.000 1.075 148 I CA 1.781 62.977 61.300 -0.172 0.000 1.334 148 I CB -1.307 36.450 38.000 -0.404 0.000 1.040 148 I HN 0.369 nan 8.210 nan 0.000 0.405 149 K N 0.522 120.901 120.400 -0.035 0.000 2.152 149 K HA -0.235 4.083 4.320 -0.004 0.000 0.206 149 K C 2.103 178.713 176.600 0.018 0.000 1.048 149 K CA 1.339 57.623 56.287 -0.005 0.000 0.933 149 K CB -0.114 32.386 32.500 -0.000 0.000 0.721 149 K HN 0.062 nan 8.250 nan 0.000 0.447 150 K N 1.893 122.326 120.400 0.054 0.000 2.062 150 K HA -0.084 4.233 4.320 -0.004 0.000 0.205 150 K C 1.742 178.378 176.600 0.059 0.000 1.051 150 K CA 1.152 57.473 56.287 0.057 0.000 0.941 150 K CB -0.060 32.511 32.500 0.119 0.000 0.719 150 K HN 0.326 nan 8.250 nan 0.000 0.440 151 I N -2.291 118.335 120.570 0.095 0.000 3.728 151 I HA 0.192 4.359 4.170 -0.004 0.000 0.307 151 I C 0.194 176.337 176.117 0.042 0.000 1.276 151 I CA -0.515 60.833 61.300 0.080 0.000 1.285 151 I CB -0.131 37.932 38.000 0.105 0.000 1.038 151 I HN -0.173 nan 8.210 nan 0.000 0.445 152 K N 2.879 123.296 120.400 0.028 0.000 2.466 152 K HA 0.241 4.559 4.320 -0.004 0.000 0.278 152 K C 0.903 177.515 176.600 0.020 0.000 1.048 152 K CA 1.418 57.719 56.287 0.022 0.000 1.088 152 K CB -0.108 32.401 32.500 0.014 0.000 0.884 152 K HN 0.589 nan 8.250 nan 0.000 0.478 153 G N 2.177 110.991 108.800 0.023 0.000 2.436 153 G HA2 -0.226 3.732 3.960 -0.004 0.000 0.204 153 G HA3 -0.226 3.732 3.960 -0.004 0.000 0.204 153 G C 0.998 175.909 174.900 0.019 0.000 1.026 153 G CA 0.203 45.314 45.100 0.018 0.000 0.658 153 G HN 0.529 nan 8.290 nan 0.000 0.499 154 S N 0.291 116.005 115.700 0.023 0.000 2.503 154 S HA 0.524 4.991 4.470 -0.004 0.000 0.215 154 S C 0.645 175.261 174.600 0.027 0.000 1.003 154 S CA 1.010 59.224 58.200 0.023 0.000 0.910 154 S CB 0.413 63.629 63.200 0.027 0.000 0.790 154 S HN 0.639 nan 8.310 nan 0.000 0.514 155 S N 0.697 116.417 115.700 0.032 0.000 2.546 155 S HA 0.512 4.980 4.470 -0.004 0.000 0.274 155 S C -0.846 173.778 174.600 0.041 0.000 1.121 155 S CA -0.753 57.468 58.200 0.035 0.000 0.887 155 S CB 1.537 64.761 63.200 0.040 0.000 1.094 155 S HN 0.176 nan 8.310 nan 0.000 0.474 156 L N 2.359 123.608 121.223 0.042 0.000 2.380 156 L HA 0.418 4.756 4.340 -0.004 0.000 0.273 156 L C -0.678 176.238 176.870 0.078 0.000 1.138 156 L CA -0.099 54.773 54.840 0.052 0.000 0.832 156 L CB 0.243 42.326 42.059 0.041 0.000 1.124 156 L HN 0.537 nan 8.230 nan 0.000 0.454 157 I N 3.118 123.751 120.570 0.104 0.000 2.330 157 I HA 0.398 4.565 4.170 -0.004 0.000 0.289 157 I C 0.172 176.414 176.117 0.209 0.000 1.001 157 I CA -0.192 61.213 61.300 0.175 0.000 1.193 157 I CB 1.635 39.746 38.000 0.186 0.000 1.345 157 I HN 0.606 nan 8.210 nan 0.000 0.461 158 A N 6.752 129.708 122.820 0.226 0.000 2.317 158 A HA 0.746 5.064 4.320 -0.004 0.000 0.327 158 A C -1.212 176.478 177.584 0.177 0.000 1.178 158 A CA -0.309 51.826 52.037 0.163 0.000 0.817 158 A CB 0.831 19.881 19.000 0.083 0.000 1.189 158 A HN 0.566 nan 8.150 nan 0.000 0.489 159 F N 2.164 122.021 119.950 -0.156 0.000 2.539 159 F HA 0.453 4.978 4.527 -0.003 0.000 0.328 159 F C -0.876 174.767 175.800 -0.262 0.000 1.148 159 F CA -1.172 56.562 58.000 -0.444 0.000 0.940 159 F CB 1.786 40.465 39.000 -0.534 0.000 1.194 159 F HN 0.580 nan 8.300 nan 0.000 0.438 160 D N 5.104 125.055 120.400 -0.747 0.000 2.347 160 D HA 0.275 4.913 4.640 -0.004 0.000 0.235 160 D C 0.900 176.620 176.300 -0.966 0.000 1.149 160 D CA -0.173 53.467 54.000 -0.600 0.000 0.850 160 D CB 1.416 42.013 40.800 -0.339 0.000 1.061 160 D HN 0.337 nan 8.370 nan 0.000 0.487 161 V N 3.963 123.420 119.914 -0.763 0.000 2.250 161 V HA -0.318 3.800 4.120 -0.004 0.000 0.250 161 V C 1.309 177.190 176.094 -0.355 0.000 1.060 161 V CA 1.710 63.655 62.300 -0.591 0.000 1.030 161 V CB -1.307 30.391 31.823 -0.208 0.000 0.643 161 V HN 0.936 nan 8.190 nan 0.000 0.445 162 N N 0.350 118.906 118.700 -0.241 0.000 2.696 162 N HA -0.224 4.513 4.740 -0.004 0.000 0.271 162 N C -0.720 174.761 175.510 -0.048 0.000 0.997 162 N CA 0.308 53.276 53.050 -0.137 0.000 0.801 162 N CB -1.072 37.322 38.487 -0.156 0.000 0.913 162 N HN 0.407 nan 8.380 nan 0.000 0.557 163 L N 1.650 122.858 121.223 -0.025 0.000 2.367 163 L HA 0.414 4.752 4.340 -0.004 0.000 0.275 163 L C 0.052 176.970 176.870 0.080 0.000 1.129 163 L CA 0.168 55.031 54.840 0.040 0.000 0.839 163 L CB 0.688 42.734 42.059 -0.022 0.000 1.133 163 L HN 0.186 nan 8.230 nan 0.000 0.453 164 R N 6.451 127.077 120.500 0.209 0.000 2.407 164 R HA 0.251 4.589 4.340 -0.004 0.000 0.298 164 R C 0.753 177.263 176.300 0.350 0.000 1.166 164 R CA -0.404 55.856 56.100 0.267 0.000 1.006 164 R CB 0.891 31.370 30.300 0.298 0.000 1.145 164 R HN 0.836 nan 8.270 nan 0.000 0.538 165 L N 0.738 122.085 121.223 0.208 0.000 2.129 165 L HA -0.242 4.096 4.340 -0.004 0.000 0.212 165 L C 1.224 178.240 176.870 0.243 0.000 1.087 165 L CA 1.379 56.342 54.840 0.204 0.000 0.757 165 L CB -0.088 41.995 42.059 0.039 0.000 0.896 165 L HN 0.402 nan 8.230 nan 0.000 0.434 166 D N 0.414 120.927 120.400 0.189 0.000 2.182 166 D HA -0.167 4.471 4.640 -0.004 0.000 0.201 166 D C 2.190 178.567 176.300 0.128 0.000 0.986 166 D CA 1.211 55.276 54.000 0.109 0.000 0.847 166 D CB -0.110 40.685 40.800 -0.009 0.000 0.942 166 D HN 0.393 nan 8.370 nan 0.000 0.467 167 L N -1.411 119.928 121.223 0.192 0.000 2.552 167 L HA -0.017 4.320 4.340 -0.004 0.000 0.227 167 L C 1.022 177.742 176.870 -0.250 0.000 1.146 167 L CA 0.321 55.155 54.840 -0.010 0.000 0.858 167 L CB -0.229 41.821 42.059 -0.016 0.000 0.969 167 L HN 0.081 nan 8.230 nan 0.000 0.451 168 W N 0.114 121.457 121.300 0.072 0.000 2.684 168 W HA 0.192 4.850 4.660 -0.003 0.000 0.381 168 W C 0.854 177.398 176.519 0.042 0.000 0.975 168 W CA -0.819 56.560 57.345 0.057 0.000 1.789 168 W CB 0.246 29.755 29.460 0.080 0.000 1.161 168 W HN -0.030 nan 8.180 nan 0.000 0.564 169 R N 0.522 121.133 120.500 0.184 0.000 2.538 169 R HA 0.380 4.718 4.340 -0.004 0.000 0.282 169 R C 1.174 177.531 176.300 0.095 0.000 1.009 169 R CA 1.131 57.304 56.100 0.122 0.000 1.063 169 R CB 0.026 30.364 30.300 0.064 0.000 0.945 169 R HN 0.211 nan 8.270 nan 0.000 0.414 170 G N 2.302 111.160 108.800 0.096 0.000 2.195 170 G HA2 -0.345 3.613 3.960 -0.004 0.000 0.246 170 G HA3 -0.345 3.613 3.960 -0.004 0.000 0.246 170 G C 0.290 175.249 174.900 0.098 0.000 0.984 170 G CA 0.481 45.625 45.100 0.074 0.000 0.633 170 G HN 0.817 nan 8.290 nan 0.000 0.525 171 Q N -0.733 119.164 119.800 0.163 0.000 2.141 171 Q HA 0.564 4.902 4.340 -0.004 0.000 0.295 171 Q C 0.741 176.898 176.000 0.261 0.000 0.870 171 Q CA 0.186 56.113 55.803 0.207 0.000 1.096 171 Q CB 0.311 29.193 28.738 0.239 0.000 1.288 171 Q HN 0.245 nan 8.270 nan 0.000 0.418 172 E N 1.602 121.912 120.200 0.184 0.000 2.204 172 E HA -0.174 4.174 4.350 -0.004 0.000 0.195 172 E C 1.204 177.837 176.600 0.055 0.000 0.990 172 E CA 1.577 58.053 56.400 0.126 0.000 0.821 172 E CB 0.210 29.977 29.700 0.113 0.000 0.750 172 E HN 0.518 nan 8.360 nan 0.000 0.477 173 E N 0.699 120.938 120.200 0.064 0.000 2.072 173 E HA -0.110 4.238 4.350 -0.004 0.000 0.191 173 E C 0.496 177.115 176.600 0.031 0.000 0.985 173 E CA 0.695 57.115 56.400 0.034 0.000 0.801 173 E CB -0.012 29.711 29.700 0.038 0.000 0.750 173 E HN 0.286 nan 8.360 nan 0.000 0.452 177 K N 1.690 122.056 120.400 -0.056 0.000 2.025 177 K HA -0.087 4.231 4.320 -0.004 0.000 0.207 177 K C 1.999 178.592 176.600 -0.012 0.000 1.049 177 K CA 2.062 58.337 56.287 -0.020 0.000 0.933 177 K CB 0.029 32.534 32.500 0.008 0.000 0.714 177 K HN 0.377 nan 8.250 nan 0.000 0.438 178 V N -0.082 119.829 119.914 -0.005 0.000 2.548 178 V HA -0.137 3.980 4.120 -0.004 0.000 0.249 178 V C 1.885 177.979 176.094 0.001 0.000 1.055 178 V CA 1.266 63.590 62.300 0.039 0.000 1.065 178 V CB -0.531 31.387 31.823 0.158 0.000 0.681 178 V HN 0.202 nan 8.190 nan 0.000 0.462 179 L N 0.285 121.482 121.223 -0.043 0.000 2.027 179 L HA -0.137 4.200 4.340 -0.004 0.000 0.206 179 L C 2.871 179.733 176.870 -0.015 0.000 1.074 179 L CA 2.430 57.273 54.840 0.006 0.000 0.745 179 L CB -0.667 41.389 42.059 -0.004 0.000 0.898 179 L HN 0.484 nan 8.230 nan 0.000 0.433 180 E N 0.448 120.635 120.200 -0.021 0.000 2.058 180 E HA -0.310 4.038 4.350 -0.004 0.000 0.194 180 E C 2.082 178.666 176.600 -0.027 0.000 0.997 180 E CA 1.636 58.028 56.400 -0.014 0.000 0.801 180 E CB 0.028 29.718 29.700 -0.016 0.000 0.746 180 E HN 0.429 nan 8.360 nan 0.000 0.450 181 E N -0.259 119.923 120.200 -0.030 0.000 2.110 181 E HA -0.169 4.179 4.350 -0.004 0.000 0.193 181 E C 2.011 178.574 176.600 -0.061 0.000 0.988 181 E CA 1.429 57.812 56.400 -0.028 0.000 0.804 181 E CB 0.022 29.717 29.700 -0.009 0.000 0.745 181 E HN 0.125 nan 8.360 nan 0.000 0.458 182 S N 0.399 116.015 115.700 -0.140 0.000 2.355 182 S HA -0.108 4.360 4.470 -0.004 0.000 0.222 182 S C 1.940 176.358 174.600 -0.304 0.000 1.031 182 S CA 1.057 59.077 58.200 -0.300 0.000 0.993 182 S CB -0.207 62.479 63.200 -0.858 0.000 0.859 182 S HN 0.296 nan 8.310 nan 0.000 0.453 183 I N 1.581 122.021 120.570 -0.217 0.000 2.127 183 I HA -0.258 3.910 4.170 -0.004 0.000 0.241 183 I C 2.331 178.453 176.117 0.008 0.000 1.075 183 I CA 1.343 62.629 61.300 -0.022 0.000 1.334 183 I CB -0.389 37.649 38.000 0.063 0.000 1.040 183 I HN 0.235 nan 8.210 nan 0.000 0.405 184 K N 0.597 120.995 120.400 -0.002 0.000 2.211 184 K HA -0.149 4.169 4.320 -0.004 0.000 0.204 184 K C 1.940 178.552 176.600 0.020 0.000 1.047 184 K CA 1.206 57.500 56.287 0.012 0.000 0.935 184 K CB -0.164 32.339 32.500 0.004 0.000 0.728 184 K HN 0.351 nan 8.250 nan 0.000 0.452 185 L N 0.348 121.580 121.223 0.016 0.000 2.554 185 L HA 0.057 4.395 4.340 -0.004 0.000 0.226 185 L C 0.671 177.591 176.870 0.083 0.000 1.137 185 L CA -0.444 54.418 54.840 0.037 0.000 0.863 185 L CB 0.115 42.188 42.059 0.023 0.000 0.985 185 L HN 0.035 nan 8.230 nan 0.000 0.451 186 A N -0.583 122.294 122.820 0.094 0.000 2.309 186 A HA 0.190 4.508 4.320 -0.004 0.000 0.298 186 A C 0.411 178.057 177.584 0.104 0.000 1.165 186 A CA -0.522 51.599 52.037 0.140 0.000 0.821 186 A CB 0.408 19.512 19.000 0.174 0.000 1.102 186 A HN 0.119 nan 8.150 nan 0.000 0.500 187 D N 1.278 121.739 120.400 0.102 0.000 2.240 187 D HA 0.081 4.719 4.640 -0.004 0.000 0.206 187 D C 0.046 176.390 176.300 0.073 0.000 0.963 187 D CA 1.397 55.441 54.000 0.074 0.000 0.863 187 D CB 0.303 41.142 40.800 0.064 0.000 0.973 187 D HN 0.560 nan 8.370 nan 0.000 0.501 188 I N 1.373 121.996 120.570 0.088 0.000 2.418 188 I HA 0.207 4.375 4.170 -0.004 0.000 0.287 188 I C -0.806 175.364 176.117 0.089 0.000 1.008 188 I CA -0.638 60.705 61.300 0.072 0.000 1.104 188 I CB 2.758 40.788 38.000 0.050 0.000 1.264 188 I HN -0.389 nan 8.210 nan 0.000 0.438 189 V N 6.363 126.324 119.914 0.079 0.000 2.483 189 V HA 0.392 4.510 4.120 -0.004 0.000 0.297 189 V C -0.253 175.867 176.094 0.043 0.000 1.027 189 V CA -0.733 61.616 62.300 0.082 0.000 0.855 189 V CB 2.012 33.903 31.823 0.114 0.000 0.995 189 V HN 0.650 nan 8.190 nan 0.000 0.424 190 K N 3.840 124.234 120.400 -0.010 0.000 2.244 190 K HA 0.892 5.209 4.320 -0.004 0.000 0.260 190 K C -0.684 175.887 176.600 -0.049 0.000 0.951 190 K CA -0.223 56.065 56.287 0.001 0.000 0.826 190 K CB 1.841 34.346 32.500 0.008 0.000 1.108 190 K HN 0.893 nan 8.250 nan 0.000 0.433 191 A N 1.775 124.586 122.820 -0.015 0.000 2.586 191 A HA 0.492 4.809 4.320 -0.004 0.000 0.290 191 A C -1.202 176.367 177.584 -0.025 0.000 1.086 191 A CA -0.805 51.210 52.037 -0.036 0.000 0.665 191 A CB 1.169 20.160 19.000 -0.016 0.000 1.279 191 A HN 0.764 nan 8.150 nan 0.000 0.423 192 S N -0.452 115.229 115.700 -0.031 0.000 2.654 192 S HA 0.433 4.901 4.470 -0.004 0.000 0.283 192 S C 0.794 175.392 174.600 -0.003 0.000 1.180 192 S CA 0.288 58.471 58.200 -0.028 0.000 1.021 192 S CB 1.120 64.299 63.200 -0.036 0.000 1.018 192 S HN 0.971 nan 8.310 nan 0.000 0.532 193 E N 1.120 121.319 120.200 -0.001 0.000 2.118 193 E HA -0.264 4.084 4.350 -0.004 0.000 0.195 193 E C 1.182 177.796 176.600 0.024 0.000 0.992 193 E CA 1.549 57.957 56.400 0.013 0.000 0.804 193 E CB -0.478 29.226 29.700 0.007 0.000 0.741 193 E HN 0.777 nan 8.360 nan 0.000 0.458 194 E N 1.445 121.656 120.200 0.017 0.000 2.058 194 E HA -0.192 4.156 4.350 -0.004 0.000 0.194 194 E C 2.005 178.641 176.600 0.061 0.000 0.997 194 E CA 1.788 58.207 56.400 0.031 0.000 0.801 194 E CB -0.077 29.627 29.700 0.006 0.000 0.746 194 E HN 0.436 nan 8.360 nan 0.000 0.450 195 E N 0.112 120.336 120.200 0.039 0.000 2.110 195 E HA -0.153 4.194 4.350 -0.004 0.000 0.193 195 E C 2.123 178.784 176.600 0.101 0.000 0.988 195 E CA 1.183 57.622 56.400 0.066 0.000 0.804 195 E CB -0.024 29.686 29.700 0.017 0.000 0.745 195 E HN 0.075 nan 8.360 nan 0.000 0.458 196 V N 1.411 121.363 119.914 0.064 0.000 2.295 196 V HA -0.241 3.876 4.120 -0.004 0.000 0.246 196 V C 2.267 178.397 176.094 0.060 0.000 1.049 196 V CA 1.448 63.782 62.300 0.056 0.000 1.024 196 V CB -0.446 31.400 31.823 0.039 0.000 0.648 196 V HN 0.215 nan 8.190 nan 0.000 0.447 197 L N -0.354 120.909 121.223 0.067 0.000 1.976 197 L HA -0.198 4.140 4.340 -0.004 0.000 0.209 197 L C 2.342 179.257 176.870 0.075 0.000 1.071 197 L CA 2.280 57.156 54.840 0.060 0.000 0.746 197 L CB -1.118 40.978 42.059 0.062 0.000 0.890 197 L HN 0.433 nan 8.230 nan 0.000 0.432 198 Y N -0.186 120.112 120.300 -0.003 0.000 2.069 198 Y HA -0.328 4.220 4.550 -0.003 0.000 0.278 198 Y C 2.313 178.206 175.900 -0.010 0.000 1.175 198 Y CA 2.457 60.554 58.100 -0.005 0.000 1.134 198 Y CB -0.497 37.960 38.460 -0.005 0.000 0.965 198 Y HN 0.237 nan 8.280 nan 0.000 0.498 199 L N -0.101 121.153 121.223 0.051 0.000 2.005 199 L HA -0.217 4.121 4.340 -0.004 0.000 0.207 199 L C 2.425 179.245 176.870 -0.084 0.000 1.072 199 L CA 1.859 56.672 54.840 -0.045 0.000 0.744 199 L CB -0.616 41.478 42.059 0.059 0.000 0.895 199 L HN 0.272 nan 8.230 nan 0.000 0.433 200 E N -0.097 120.083 120.200 -0.034 0.000 2.265 200 E HA -0.199 4.149 4.350 -0.004 0.000 0.196 200 E C 1.176 177.738 176.600 -0.062 0.000 0.996 200 E CA 0.709 57.088 56.400 -0.034 0.000 0.832 200 E CB -0.221 29.474 29.700 -0.008 0.000 0.756 200 E HN 0.394 nan 8.360 nan 0.000 0.491 201 N N 0.731 119.373 118.700 -0.097 0.000 2.501 201 N HA -0.037 4.701 4.740 -0.004 0.000 0.195 201 N C 0.141 175.557 175.510 -0.156 0.000 1.213 201 N CA 0.542 53.523 53.050 -0.114 0.000 0.864 201 N CB 0.347 38.762 38.487 -0.120 0.000 0.999 201 N HN 0.216 nan 8.380 nan 0.000 0.454 202 Q N -1.523 118.181 119.800 -0.159 0.000 2.074 202 Q HA 0.235 4.573 4.340 -0.004 0.000 0.265 202 Q C 0.248 176.191 176.000 -0.096 0.000 0.855 202 Q CA -0.146 55.566 55.803 -0.151 0.000 1.083 202 Q CB 0.844 29.446 28.738 -0.227 0.000 1.260 202 Q HN 0.221 nan 8.270 nan 0.000 0.427 203 G N 0.658 109.416 108.800 -0.069 0.000 2.155 203 G HA2 -0.259 3.699 3.960 -0.004 0.000 0.257 203 G HA3 -0.259 3.699 3.960 -0.004 0.000 0.257 203 G C 0.103 174.982 174.900 -0.036 0.000 0.983 203 G CA 0.369 45.442 45.100 -0.045 0.000 0.676 203 G HN 0.258 nan 8.290 nan 0.000 0.528 204 V N 0.580 120.470 119.914 -0.040 0.000 2.347 204 V HA 0.451 4.569 4.120 -0.004 0.000 0.280 204 V C 0.431 176.522 176.094 -0.005 0.000 1.021 204 V CA -0.733 61.554 62.300 -0.022 0.000 0.847 204 V CB 1.786 33.594 31.823 -0.024 0.000 0.990 204 V HN 0.402 nan 8.190 nan 0.000 0.444 205 E N 3.880 124.083 120.200 0.005 0.000 2.152 205 E HA 0.280 4.628 4.350 -0.004 0.000 0.285 205 E C -0.737 175.881 176.600 0.031 0.000 1.043 205 E CA -0.468 55.941 56.400 0.015 0.000 0.839 205 E CB 1.321 31.030 29.700 0.014 0.000 1.069 205 E HN 0.540 nan 8.360 nan 0.000 0.399 206 V N 6.878 126.815 119.914 0.038 0.000 2.287 206 V HA 0.160 4.278 4.120 -0.004 0.000 0.246 206 V C 0.170 176.298 176.094 0.056 0.000 1.165 206 V CA 0.233 62.566 62.300 0.056 0.000 1.088 206 V CB -0.496 31.361 31.823 0.057 0.000 1.242 206 V HN 0.526 nan 8.190 nan 0.000 0.497 207 K N 2.809 123.245 120.400 0.059 0.000 2.523 207 K HA 0.660 4.977 4.320 -0.004 0.000 0.257 207 K C -0.030 176.608 176.600 0.064 0.000 0.932 207 K CA -0.548 55.773 56.287 0.057 0.000 0.812 207 K CB 2.406 34.932 32.500 0.044 0.000 1.326 207 K HN 0.564 nan 8.250 nan 0.000 0.433 208 G N 1.075 109.914 108.800 0.066 0.000 2.451 208 G HA2 0.322 4.280 3.960 -0.004 0.000 0.303 208 G HA3 0.322 4.280 3.960 -0.004 0.000 0.303 208 G C -0.096 174.836 174.900 0.054 0.000 1.166 208 G CA -0.509 44.632 45.100 0.069 0.000 0.884 208 G HN 0.682 nan 8.290 nan 0.000 0.514 212 T N 3.058 117.653 114.554 0.068 0.000 2.848 212 T HA 0.910 5.258 4.350 -0.004 0.000 0.285 212 T C -0.840 173.922 174.700 0.104 0.000 0.995 212 T CA -0.001 62.145 62.100 0.077 0.000 0.970 212 T CB 1.665 70.575 68.868 0.069 0.000 0.976 212 T HN 0.908 nan 8.240 nan 0.000 0.441 213 A N 3.877 126.767 122.820 0.116 0.000 2.311 213 A HA 0.755 5.073 4.320 -0.004 0.000 0.306 213 A C -0.695 176.974 177.584 0.141 0.000 1.189 213 A CA -0.708 51.440 52.037 0.184 0.000 0.791 213 A CB 0.438 19.585 19.000 0.246 0.000 1.172 213 A HN 0.701 nan 8.150 nan 0.000 0.481 214 I N 3.346 123.999 120.570 0.139 0.000 2.355 214 I HA 0.293 4.460 4.170 -0.004 0.000 0.288 214 I C 0.732 176.882 176.117 0.055 0.000 0.999 214 I CA -0.136 61.208 61.300 0.073 0.000 1.163 214 I CB 1.158 39.194 38.000 0.060 0.000 1.316 214 I HN 0.729 nan 8.210 nan 0.000 0.454 215 T N 4.562 119.098 114.554 -0.031 0.000 2.869 215 T HA 0.546 4.894 4.350 -0.004 0.000 0.295 215 T C 0.546 175.220 174.700 -0.042 0.000 0.987 215 T CA -0.533 61.511 62.100 -0.093 0.000 1.109 215 T CB 1.358 70.106 68.868 -0.201 0.000 0.932 215 T HN 0.463 nan 8.240 nan 0.000 0.518 216 L N 2.550 123.754 121.223 -0.031 0.000 3.017 216 L HA 0.386 4.724 4.340 -0.004 0.000 0.255 216 L C 1.818 178.666 176.870 -0.037 0.000 1.247 216 L CA -0.361 54.462 54.840 -0.029 0.000 1.038 216 L CB -0.905 41.136 42.059 -0.030 0.000 1.380 216 L HN 1.192 nan 8.230 nan 0.000 0.548 217 G N 2.309 111.080 108.800 -0.048 0.000 2.686 217 G HA2 -0.349 3.609 3.960 -0.004 0.000 0.329 217 G HA3 -0.349 3.609 3.960 -0.004 0.000 0.329 217 G C -0.777 174.101 174.900 -0.037 0.000 1.187 217 G CA 0.591 45.665 45.100 -0.043 0.000 0.965 217 G HN 0.372 nan 8.290 nan 0.000 0.549 218 P HA 0.118 nan 4.420 nan 0.000 0.224 218 P C 1.258 178.537 177.300 -0.036 0.000 1.157 218 P CA 1.442 64.526 63.100 -0.026 0.000 0.799 218 P CB -0.029 31.659 31.700 -0.020 0.000 0.809 219 K N -0.208 120.166 120.400 -0.043 0.000 2.525 219 K HA 0.228 4.546 4.320 -0.004 0.000 0.192 219 K C 1.281 177.825 176.600 -0.092 0.000 1.029 219 K CA 0.501 56.750 56.287 -0.063 0.000 1.029 219 K CB -0.085 32.381 32.500 -0.057 0.000 0.814 219 K HN 0.221 nan 8.250 nan 0.000 0.503 220 G N 1.390 110.148 108.800 -0.069 0.000 2.578 220 G HA2 -0.258 3.699 3.960 -0.004 0.000 0.232 220 G HA3 -0.258 3.699 3.960 -0.004 0.000 0.232 220 G C -0.463 174.437 174.900 -0.000 0.000 1.176 220 G CA -0.164 44.895 45.100 -0.069 0.000 0.968 220 G HN 0.275 nan 8.290 nan 0.000 0.583 221 F N -1.270 118.599 119.950 -0.136 0.000 2.754 221 F HA 0.931 5.456 4.527 -0.003 0.000 0.320 221 F C -0.475 175.298 175.800 -0.045 0.000 1.156 221 F CA -0.856 57.063 58.000 -0.135 0.000 0.950 221 F CB 1.732 40.573 39.000 -0.265 0.000 1.388 221 F HN 0.736 nan 8.300 nan 0.000 0.485 222 R N 1.594 122.234 120.500 0.233 0.000 2.621 222 R HA 0.669 5.006 4.340 -0.004 0.000 0.284 222 R C -2.283 174.175 176.300 0.264 0.000 0.998 222 R CA -0.729 55.450 56.100 0.132 0.000 0.895 222 R CB 1.941 32.273 30.300 0.053 0.000 1.195 222 R HN 0.919 nan 8.270 nan 0.000 0.450 223 L N 6.415 127.770 121.223 0.219 0.000 2.294 223 L HA 0.499 4.836 4.340 -0.004 0.000 0.283 223 L C -0.418 176.522 176.870 0.116 0.000 1.015 223 L CA -0.671 54.294 54.840 0.208 0.000 0.831 223 L CB 1.548 43.750 42.059 0.238 0.000 1.217 223 L HN 0.542 nan 8.230 nan 0.000 0.420 224 I N 4.281 124.910 120.570 0.098 0.000 2.378 224 I HA 0.409 4.577 4.170 -0.004 0.000 0.291 224 I C -0.203 175.949 176.117 0.058 0.000 0.992 224 I CA -0.421 60.919 61.300 0.067 0.000 1.154 224 I CB 1.868 39.902 38.000 0.058 0.000 1.315 224 I HN 0.515 nan 8.210 nan 0.000 0.448 225 K N 5.801 126.229 120.400 0.047 0.000 2.553 225 K HA 0.225 4.543 4.320 -0.004 0.000 0.250 225 K C -0.637 175.982 176.600 0.031 0.000 0.953 225 K CA -0.682 55.629 56.287 0.039 0.000 0.800 225 K CB 1.162 33.685 32.500 0.038 0.000 1.243 225 K HN 0.730 nan 8.250 nan 0.000 0.435 226 N N 3.042 121.759 118.700 0.028 0.000 2.696 226 N HA -0.327 4.410 4.740 -0.004 0.000 0.271 226 N C 0.140 175.662 175.510 0.020 0.000 0.997 226 N CA 2.086 55.150 53.050 0.023 0.000 0.801 226 N CB -1.873 36.626 38.487 0.020 0.000 0.913 226 N HN 1.020 nan 8.380 nan 0.000 0.557 227 E N -3.814 116.399 120.200 0.021 0.000 3.975 227 E HA -0.272 4.076 4.350 -0.004 0.000 0.342 227 E C 0.373 176.984 176.600 0.018 0.000 0.677 227 E CA 1.761 58.172 56.400 0.018 0.000 1.238 227 E CB -2.549 27.159 29.700 0.014 0.000 1.665 227 E HN 1.036 nan 8.360 nan 0.000 0.429 228 T N 1.217 115.784 114.554 0.021 0.000 2.747 228 T HA 0.566 4.914 4.350 -0.004 0.000 0.301 228 T C 0.155 174.870 174.700 0.025 0.000 0.952 228 T CA 0.293 62.405 62.100 0.020 0.000 0.983 228 T CB 1.272 70.153 68.868 0.021 0.000 0.930 228 T HN 0.613 nan 8.240 nan 0.000 0.494 229 V N 4.439 124.365 119.914 0.020 0.000 2.435 229 V HA 0.541 4.659 4.120 -0.004 0.000 0.290 229 V C -0.099 176.003 176.094 0.014 0.000 1.030 229 V CA -0.749 61.564 62.300 0.022 0.000 0.881 229 V CB 1.825 33.658 31.823 0.015 0.000 0.983 229 V HN 0.632 nan 8.190 nan 0.000 0.445 230 V N 3.517 123.443 119.914 0.020 0.000 2.483 230 V HA 0.425 4.543 4.120 -0.004 0.000 0.297 230 V C -0.543 175.529 176.094 -0.036 0.000 1.027 230 V CA -0.650 61.649 62.300 -0.001 0.000 0.855 230 V CB 1.815 33.650 31.823 0.020 0.000 0.995 230 V HN 0.836 nan 8.190 nan 0.000 0.424 231 D N 2.733 123.084 120.400 -0.081 0.000 2.177 231 D HA 0.536 5.174 4.640 -0.004 0.000 0.247 231 D C -0.993 175.152 176.300 -0.258 0.000 1.063 231 D CA -0.055 53.854 54.000 -0.153 0.000 0.867 231 D CB 2.551 43.282 40.800 -0.116 0.000 1.168 231 D HN 0.310 nan 8.370 nan 0.000 0.445 232 V N 5.594 125.222 119.914 -0.476 0.000 2.357 232 V HA 0.241 4.359 4.120 -0.004 0.000 0.281 232 V C -2.112 173.640 176.094 -0.570 0.000 1.015 232 V CA -1.412 60.519 62.300 -0.616 0.000 0.827 232 V CB 1.685 32.858 31.823 -1.083 0.000 1.018 232 V HN 0.416 nan 8.190 nan 0.000 0.432 233 P HA 0.165 nan 4.420 nan 0.000 0.272 233 P C -0.015 177.110 177.300 -0.293 0.000 1.223 233 P CA 0.067 63.002 63.100 -0.274 0.000 0.784 233 P CB 1.030 32.605 31.700 -0.207 0.000 0.923 234 S N 1.826 117.417 115.700 -0.182 0.000 2.601 234 S HA 0.269 4.737 4.470 -0.004 0.000 0.271 234 S C -0.136 174.398 174.600 -0.111 0.000 1.305 234 S CA -0.483 57.653 58.200 -0.107 0.000 1.022 234 S CB -0.070 63.122 63.200 -0.013 0.000 0.940 234 S HN 0.322 nan 8.310 nan 0.000 0.525 235 Y N 1.487 121.787 120.300 -0.001 0.000 2.480 235 Y HA 0.131 4.679 4.550 -0.004 0.000 0.338 235 Y C 1.178 177.075 175.900 -0.005 0.000 1.220 235 Y CA -0.021 58.077 58.100 -0.003 0.000 1.430 235 Y CB 0.586 39.045 38.460 -0.002 0.000 1.311 235 Y HN 0.651 nan 8.280 nan 0.000 0.575 236 N N 3.724 122.541 118.700 0.194 0.000 2.521 236 N HA 0.300 5.038 4.740 -0.004 0.000 0.236 236 N C -1.026 174.537 175.510 0.089 0.000 1.067 236 N CA -0.170 52.941 53.050 0.101 0.000 0.939 236 N CB 1.015 39.544 38.487 0.070 0.000 1.201 236 N HN 0.347 nan 8.380 nan 0.000 0.511 237 V N -0.222 119.732 119.914 0.068 0.000 3.155 237 V HA 0.521 4.639 4.120 -0.004 0.000 0.313 237 V C -0.494 175.615 176.094 0.025 0.000 1.162 237 V CA -1.245 61.079 62.300 0.039 0.000 1.048 237 V CB 2.204 34.042 31.823 0.026 0.000 1.092 237 V HN 0.350 nan 8.190 nan 0.000 0.447 238 N N 2.943 121.652 118.700 0.015 0.000 2.500 238 N HA 0.409 5.147 4.740 -0.004 0.000 0.236 238 N C -2.664 172.850 175.510 0.007 0.000 1.022 238 N CA -0.945 52.112 53.050 0.011 0.000 0.935 238 N CB 0.975 39.467 38.487 0.008 0.000 1.147 238 N HN 0.667 nan 8.380 nan 0.000 0.512 239 P HA 0.030 nan 4.420 nan 0.000 0.271 239 P C 0.571 177.870 177.300 -0.001 0.000 1.216 239 P CA -0.457 62.645 63.100 0.002 0.000 0.776 239 P CB 1.562 33.263 31.700 0.002 0.000 0.881 240 L N 1.370 122.590 121.223 -0.004 0.000 2.425 240 L HA 0.472 4.810 4.340 -0.004 0.000 0.215 240 L C -0.115 176.748 176.870 -0.011 0.000 1.065 240 L CA 1.442 56.278 54.840 -0.006 0.000 0.842 240 L CB -0.023 42.032 42.059 -0.006 0.000 1.033 240 L HN 0.312 nan 8.230 nan 0.000 0.474 241 D N -1.564 118.828 120.400 -0.013 0.000 2.804 241 D HA 0.181 4.819 4.640 -0.004 0.000 0.209 241 D C 0.084 176.373 176.300 -0.018 0.000 1.314 241 D CA 0.583 54.572 54.000 -0.019 0.000 0.894 241 D CB 1.383 42.164 40.800 -0.030 0.000 1.615 241 D HN 0.130 nan 8.370 nan 0.000 0.571 242 T N -0.404 114.140 114.554 -0.016 0.000 3.069 242 T HA 0.078 4.426 4.350 -0.004 0.000 0.252 242 T C 1.534 176.222 174.700 -0.020 0.000 1.053 242 T CA 0.490 62.581 62.100 -0.015 0.000 0.964 242 T CB 0.014 68.874 68.868 -0.013 0.000 1.005 242 T HN 0.257 nan 8.240 nan 0.000 0.532 243 T N 2.196 116.736 114.554 -0.025 0.000 2.620 243 T HA -0.106 4.242 4.350 -0.004 0.000 0.267 243 T C 1.973 176.659 174.700 -0.023 0.000 1.044 243 T CA 2.001 64.084 62.100 -0.030 0.000 1.161 243 T CB -0.880 67.959 68.868 -0.048 0.000 0.862 243 T HN 0.644 nan 8.240 nan 0.000 0.438 244 G N -0.207 108.585 108.800 -0.013 0.000 3.141 244 G HA2 0.398 4.356 3.960 -0.004 0.000 0.218 244 G HA3 0.398 4.356 3.960 -0.004 0.000 0.218 244 G C 1.515 176.417 174.900 0.003 0.000 1.170 244 G CA 0.666 45.770 45.100 0.007 0.000 0.769 244 G HN 0.549 nan 8.290 nan 0.000 0.546 245 A N 1.224 124.040 122.820 -0.007 0.000 1.873 245 A HA 0.045 4.363 4.320 -0.004 0.000 0.218 245 A C 2.682 180.270 177.584 0.007 0.000 1.193 245 A CA 2.218 54.251 52.037 -0.005 0.000 0.629 245 A CB -1.093 17.897 19.000 -0.017 0.000 0.826 245 A HN 0.507 nan 8.150 nan 0.000 0.447 246 G N -0.275 108.516 108.800 -0.014 0.000 2.476 246 G HA2 -0.303 3.655 3.960 -0.004 0.000 0.218 246 G HA3 -0.303 3.655 3.960 -0.004 0.000 0.218 246 G C 1.143 176.070 174.900 0.045 0.000 1.164 246 G CA 1.319 46.415 45.100 -0.006 0.000 0.768 246 G HN 0.508 nan 8.290 nan 0.000 0.560 247 D N 0.800 121.206 120.400 0.010 0.000 2.224 247 D HA 0.058 4.696 4.640 -0.004 0.000 0.205 247 D C 2.747 179.034 176.300 -0.021 0.000 0.965 247 D CA 0.938 54.933 54.000 -0.008 0.000 0.852 247 D CB -0.252 40.541 40.800 -0.012 0.000 0.947 247 D HN 0.335 nan 8.370 nan 0.000 0.494 248 A N 0.855 123.671 122.820 -0.007 0.000 1.898 248 A HA -0.080 4.238 4.320 -0.004 0.000 0.216 248 A C 1.175 178.723 177.584 -0.059 0.000 1.181 248 A CA 0.296 52.308 52.037 -0.041 0.000 0.620 248 A CB -0.639 18.342 19.000 -0.031 0.000 0.819 248 A HN 0.193 nan 8.150 nan 0.000 0.442 252 A N 0.207 122.906 122.820 -0.203 0.000 1.892 252 A HA -0.010 4.308 4.320 -0.004 0.000 0.218 252 A C 2.064 179.604 177.584 -0.074 0.000 1.188 252 A CA 2.116 54.049 52.037 -0.174 0.000 0.631 252 A CB -0.759 17.962 19.000 -0.464 0.000 0.822 252 A HN 1.285 nan 8.150 nan 0.000 0.447 253 L N -0.257 120.765 121.223 -0.336 0.000 2.042 253 L HA -0.153 4.185 4.340 -0.004 0.000 0.210 253 L C 2.315 179.107 176.870 -0.131 0.000 1.076 253 L CA 1.815 56.469 54.840 -0.311 0.000 0.749 253 L CB -0.386 41.324 42.059 -0.582 0.000 0.893 253 L HN 0.433 nan 8.230 nan 0.000 0.432 254 L N -2.068 119.085 121.223 -0.116 0.000 2.109 254 L HA -0.150 4.187 4.340 -0.004 0.000 0.207 254 L C 2.398 179.252 176.870 -0.027 0.000 1.086 254 L CA 0.776 55.581 54.840 -0.059 0.000 0.760 254 L CB -0.619 41.408 42.059 -0.054 0.000 0.910 254 L HN 0.105 nan 8.230 nan 0.000 0.437 255 V N 0.336 120.250 119.914 0.001 0.000 2.343 255 V HA -0.190 3.928 4.120 -0.004 0.000 0.247 255 V C 2.644 178.727 176.094 -0.019 0.000 1.051 255 V CA 2.000 64.313 62.300 0.021 0.000 1.036 255 V CB -1.223 30.661 31.823 0.101 0.000 0.654 255 V HN 0.554 nan 8.190 nan 0.000 0.451 256 G N -0.042 108.768 108.800 0.016 0.000 2.421 256 G HA2 -0.218 3.740 3.960 -0.004 0.000 0.216 256 G HA3 -0.218 3.740 3.960 -0.004 0.000 0.216 256 G C 1.582 176.438 174.900 -0.074 0.000 1.171 256 G CA 1.052 46.095 45.100 -0.096 0.000 0.775 256 G HN 0.469 nan 8.290 nan 0.000 0.543 257 I N 0.139 120.686 120.570 -0.037 0.000 2.163 257 I HA -0.169 3.999 4.170 -0.004 0.000 0.243 257 I C 2.604 178.701 176.117 -0.033 0.000 1.085 257 I CA 0.794 62.076 61.300 -0.029 0.000 1.347 257 I CB -0.236 37.753 38.000 -0.020 0.000 1.044 257 I HN 0.173 nan 8.210 nan 0.000 0.408 258 L N 0.600 121.802 121.223 -0.035 0.000 2.131 258 L HA -0.168 4.170 4.340 -0.004 0.000 0.210 258 L C 2.315 179.157 176.870 -0.047 0.000 1.092 258 L CA 1.881 56.702 54.840 -0.033 0.000 0.759 258 L CB -0.502 41.540 42.059 -0.028 0.000 0.903 258 L HN 0.036 nan 8.230 nan 0.000 0.435 259 K N -0.460 119.895 120.400 -0.074 0.000 2.128 259 K HA 0.191 4.509 4.320 -0.004 0.000 0.202 259 K C 0.704 177.251 176.600 -0.087 0.000 1.050 259 K CA 0.357 56.587 56.287 -0.094 0.000 0.966 259 K CB -0.158 32.251 32.500 -0.151 0.000 0.759 259 K HN 0.272 nan 8.250 nan 0.000 0.454 260 L N 2.185 123.354 121.223 -0.090 0.000 2.371 260 L HA 0.131 4.469 4.340 -0.004 0.000 0.272 260 L C 1.468 178.314 176.870 -0.041 0.000 1.124 260 L CA -0.432 54.367 54.840 -0.069 0.000 0.816 260 L CB 0.678 42.695 42.059 -0.069 0.000 1.129 260 L HN 0.023 nan 8.230 nan 0.000 0.448 261 K N 2.372 122.752 120.400 -0.032 0.000 1.972 261 K HA -0.103 4.214 4.320 -0.004 0.000 0.227 261 K C 0.997 177.588 176.600 -0.014 0.000 1.046 261 K CA 1.348 57.622 56.287 -0.021 0.000 1.013 261 K CB -0.624 31.866 32.500 -0.016 0.000 0.741 261 K HN 0.779 nan 8.250 nan 0.000 0.446 262 G N 0.266 109.060 108.800 -0.010 0.000 2.547 262 G HA2 0.405 4.363 3.960 -0.004 0.000 0.291 262 G HA3 0.405 4.363 3.960 -0.004 0.000 0.291 262 G C -0.853 174.045 174.900 -0.002 0.000 1.211 262 G CA -0.709 44.389 45.100 -0.003 0.000 0.950 262 G HN 0.085 nan 8.290 nan 0.000 0.504 263 L N 1.599 122.826 121.223 0.005 0.000 2.399 263 L HA 0.168 4.506 4.340 -0.004 0.000 0.257 263 L C 0.681 177.562 176.870 0.018 0.000 1.236 263 L CA -0.250 54.596 54.840 0.011 0.000 1.144 263 L CB 0.350 42.419 42.059 0.017 0.000 1.379 263 L HN 0.446 nan 8.230 nan 0.000 0.414 264 D N 2.180 122.589 120.400 0.015 0.000 2.455 264 D HA -0.012 4.626 4.640 -0.004 0.000 0.234 264 D C 1.427 177.751 176.300 0.040 0.000 1.224 264 D CA 0.046 54.059 54.000 0.022 0.000 0.999 264 D CB 0.571 41.380 40.800 0.014 0.000 1.072 264 D HN 0.404 nan 8.370 nan 0.000 0.514 265 L N 3.151 124.403 121.223 0.048 0.000 2.103 265 L HA -0.275 4.063 4.340 -0.004 0.000 0.215 265 L C 2.303 179.223 176.870 0.084 0.000 1.080 265 L CA 0.930 55.812 54.840 0.071 0.000 0.764 265 L CB -0.365 41.732 42.059 0.064 0.000 0.890 265 L HN 0.440 nan 8.230 nan 0.000 0.435 266 L N -0.105 121.155 121.223 0.061 0.000 2.005 266 L HA -0.202 4.135 4.340 -0.004 0.000 0.207 266 L C 2.522 179.444 176.870 0.086 0.000 1.072 266 L CA 1.833 56.709 54.840 0.061 0.000 0.744 266 L CB -0.496 41.587 42.059 0.041 0.000 0.895 266 L HN 0.093 nan 8.230 nan 0.000 0.433 267 K N -0.766 119.678 120.400 0.073 0.000 2.097 267 K HA -0.170 4.148 4.320 -0.004 0.000 0.206 267 K C 2.063 178.741 176.600 0.129 0.000 1.049 267 K CA 1.479 57.816 56.287 0.083 0.000 0.933 267 K CB -0.519 32.003 32.500 0.036 0.000 0.717 267 K HN 0.243 nan 8.250 nan 0.000 0.442 268 L N 1.191 122.484 121.223 0.116 0.000 2.017 268 L HA -0.065 4.273 4.340 -0.004 0.000 0.208 268 L C 2.227 179.238 176.870 0.235 0.000 1.073 268 L CA 1.980 56.910 54.840 0.150 0.000 0.745 268 L CB -1.023 41.094 42.059 0.096 0.000 0.894 268 L HN 0.200 nan 8.230 nan 0.000 0.432 269 G N -0.927 108.026 108.800 0.256 0.000 2.418 269 G HA2 -0.259 3.699 3.960 -0.004 0.000 0.217 269 G HA3 -0.259 3.699 3.960 -0.004 0.000 0.217 269 G C 1.689 176.820 174.900 0.386 0.000 1.158 269 G CA 0.795 46.141 45.100 0.410 0.000 0.771 269 G HN 0.394 nan 8.290 nan 0.000 0.545 270 K N -0.669 119.882 120.400 0.250 0.000 2.097 270 K HA -0.035 4.283 4.320 -0.004 0.000 0.206 270 K C 2.159 178.921 176.600 0.271 0.000 1.049 270 K CA 1.042 57.468 56.287 0.232 0.000 0.933 270 K CB -0.277 32.335 32.500 0.186 0.000 0.717 270 K HN 0.331 nan 8.250 nan 0.000 0.442 271 F N 1.736 121.751 119.950 0.108 0.000 2.113 271 F HA -0.139 4.386 4.527 -0.003 0.000 0.297 271 F C 2.215 178.040 175.800 0.041 0.000 1.103 271 F CA 1.254 59.287 58.000 0.054 0.000 1.248 271 F CB -0.531 38.477 39.000 0.014 0.000 0.999 271 F HN -0.039 nan 8.300 nan 0.000 0.475 272 A N 0.321 123.132 122.820 -0.016 0.000 1.883 272 A HA -0.282 4.036 4.320 -0.004 0.000 0.217 272 A C 2.093 179.676 177.584 -0.002 0.000 1.186 272 A CA 2.073 53.983 52.037 -0.212 0.000 0.624 272 A CB -1.346 17.459 19.000 -0.325 0.000 0.822 272 A HN 0.534 nan 8.150 nan 0.000 0.444 273 N N -0.331 118.550 118.700 0.302 0.000 2.069 273 N HA -0.168 4.569 4.740 -0.004 0.000 0.191 273 N C 1.568 177.212 175.510 0.224 0.000 1.031 273 N CA 1.705 55.005 53.050 0.418 0.000 0.852 273 N CB -0.398 38.348 38.487 0.431 0.000 1.018 273 N HN 0.344 nan 8.380 nan 0.000 0.423 274 L N 0.160 121.443 121.223 0.100 0.000 1.989 274 L HA -0.082 4.256 4.340 -0.004 0.000 0.211 274 L C 2.073 178.818 176.870 -0.208 0.000 1.071 274 L CA 1.494 56.280 54.840 -0.090 0.000 0.749 274 L CB -0.937 41.006 42.059 -0.194 0.000 0.890 274 L HN 0.062 nan 8.230 nan 0.000 0.431 275 V N 0.321 120.056 119.914 -0.299 0.000 2.287 275 V HA -0.326 3.792 4.120 -0.004 0.000 0.248 275 V C 2.834 178.843 176.094 -0.142 0.000 1.053 275 V CA 1.816 63.938 62.300 -0.296 0.000 1.027 275 V CB -1.542 30.008 31.823 -0.454 0.000 0.646 275 V HN 0.647 nan 8.190 nan 0.000 0.447 276 A N 0.052 122.839 122.820 -0.056 0.000 1.865 276 A HA -0.168 4.150 4.320 -0.004 0.000 0.217 276 A C 2.476 180.065 177.584 0.008 0.000 1.191 276 A CA 2.414 54.460 52.037 0.016 0.000 0.623 276 A CB -1.071 17.989 19.000 0.101 0.000 0.826 276 A HN 0.605 nan 8.150 nan 0.000 0.444 277 A N -0.331 122.512 122.820 0.038 0.000 1.892 277 A HA -0.160 4.158 4.320 -0.004 0.000 0.218 277 A C 2.183 179.747 177.584 -0.034 0.000 1.188 277 A CA 1.789 53.847 52.037 0.035 0.000 0.631 277 A CB -0.721 18.332 19.000 0.089 0.000 0.822 277 A HN 0.503 nan 8.150 nan 0.000 0.447 278 L N 0.409 121.578 121.223 -0.090 0.000 2.217 278 L HA -0.138 4.200 4.340 -0.004 0.000 0.211 278 L C 2.932 179.771 176.870 -0.052 0.000 1.107 278 L CA 1.298 56.083 54.840 -0.090 0.000 0.783 278 L CB -0.474 41.501 42.059 -0.140 0.000 0.919 278 L HN 0.659 nan 8.230 nan 0.000 0.442 279 S N -0.878 114.793 115.700 -0.047 0.000 2.419 279 S HA -0.190 4.278 4.470 -0.004 0.000 0.233 279 S C 1.937 176.527 174.600 -0.016 0.000 1.016 279 S CA 1.468 59.650 58.200 -0.029 0.000 0.974 279 S CB -0.938 62.246 63.200 -0.026 0.000 0.786 279 S HN 0.574 nan 8.310 nan 0.000 0.492 280 T N -1.507 113.039 114.554 -0.015 0.000 3.163 280 T HA 0.107 4.455 4.350 -0.004 0.000 0.260 280 T C 1.280 175.975 174.700 -0.009 0.000 1.156 280 T CA 0.354 62.449 62.100 -0.009 0.000 1.072 280 T CB -0.277 68.589 68.868 -0.003 0.000 0.937 280 T HN 0.297 nan 8.240 nan 0.000 0.528 281 Q N 0.267 120.061 119.800 -0.010 0.000 2.282 281 Q HA 0.375 4.713 4.340 -0.004 0.000 0.206 281 Q C 0.011 176.009 176.000 -0.004 0.000 0.878 281 Q CA 0.272 56.072 55.803 -0.006 0.000 0.944 281 Q CB 0.683 29.419 28.738 -0.004 0.000 1.100 281 Q HN 0.587 nan 8.270 nan 0.000 0.509 282 K N 0.634 121.031 120.400 -0.005 0.000 2.318 282 K HA 0.483 4.801 4.320 -0.004 0.000 0.249 282 K C -0.325 176.267 176.600 -0.014 0.000 0.942 282 K CA -0.644 55.642 56.287 -0.003 0.000 0.808 282 K CB 2.212 34.716 32.500 0.007 0.000 1.189 282 K HN -0.100 nan 8.250 nan 0.000 0.428 283 R N 0.401 120.887 120.500 -0.023 0.000 2.500 283 R HA 0.511 4.849 4.340 -0.004 0.000 0.275 283 R C 0.244 176.489 176.300 -0.091 0.000 1.051 283 R CA 0.059 56.127 56.100 -0.054 0.000 1.088 283 R CB 1.087 31.354 30.300 -0.055 0.000 1.063 283 R HN 0.902 nan 8.270 nan 0.000 0.511 284 G N 0.022 108.733 108.800 -0.149 0.000 2.710 284 G HA2 -0.134 3.823 3.960 -0.004 0.000 0.668 284 G HA3 -0.134 3.823 3.960 -0.004 0.000 0.668 284 G C 0.217 175.039 174.900 -0.130 0.000 1.320 284 G CA -0.311 44.649 45.100 -0.233 0.000 0.860 284 G HN 0.643 nan 8.290 nan 0.000 0.538 285 A N -1.177 121.543 122.820 -0.167 0.000 2.167 285 A HA 0.335 4.653 4.320 -0.004 0.000 0.214 285 A C 0.643 178.377 177.584 0.251 0.000 1.151 285 A CA 1.489 53.516 52.037 -0.018 0.000 0.735 285 A CB -0.138 18.817 19.000 -0.076 0.000 0.802 285 A HN 0.929 nan 8.150 nan 0.000 0.467 286 W N 0.698 121.947 121.300 -0.085 0.000 2.286 286 W HA 0.438 5.098 4.660 0.001 0.000 0.296 286 W C 0.675 177.156 176.519 -0.063 0.000 0.911 286 W CA -0.704 56.600 57.345 -0.068 0.000 1.761 286 W CB -0.345 29.079 29.460 -0.059 0.000 1.820 286 W HN 0.336 nan 8.180 nan 0.000 0.403 287 S N -1.553 114.223 115.700 0.128 0.000 2.554 287 S HA 0.080 4.548 4.470 -0.004 0.000 0.226 287 S C 0.609 175.219 174.600 0.017 0.000 0.980 287 S CA -0.181 58.051 58.200 0.054 0.000 0.939 287 S CB -0.116 63.096 63.200 0.021 0.000 0.832 287 S HN 0.031 nan 8.310 nan 0.000 0.486 288 T N 6.310 120.865 114.554 0.002 0.000 2.867 288 T HA 0.213 4.561 4.350 -0.004 0.000 0.297 288 T C -2.335 172.345 174.700 -0.033 0.000 0.989 288 T CA -0.539 61.537 62.100 -0.040 0.000 1.159 288 T CB 0.445 69.270 68.868 -0.071 0.000 0.928 288 T HN 0.334 nan 8.240 nan 0.000 0.538 289 P HA 0.192 nan 4.420 nan 0.000 0.272 289 P C -0.111 177.179 177.300 -0.017 0.000 1.223 289 P CA -0.515 62.570 63.100 -0.026 0.000 0.784 289 P CB 0.873 32.549 31.700 -0.040 0.000 0.923 290 R N 1.100 121.603 120.500 0.004 0.000 2.582 290 R HA 0.118 4.456 4.340 -0.004 0.000 0.271 290 R C 1.817 178.135 176.300 0.030 0.000 1.078 290 R CA -0.440 55.666 56.100 0.010 0.000 1.127 290 R CB 0.431 30.739 30.300 0.014 0.000 1.038 290 R HN 0.507 nan 8.270 nan 0.000 0.500 291 K N 1.430 121.851 120.400 0.035 0.000 2.089 291 K HA -0.270 4.048 4.320 -0.004 0.000 0.210 291 K C 0.825 177.465 176.600 0.066 0.000 1.048 291 K CA 2.048 58.370 56.287 0.059 0.000 0.926 291 K CB 0.044 32.571 32.500 0.046 0.000 0.714 291 K HN 0.521 nan 8.250 nan 0.000 0.448 292 D N 0.777 121.205 120.400 0.047 0.000 2.103 292 D HA -0.194 4.444 4.640 -0.004 0.000 0.190 292 D C 1.694 178.033 176.300 0.064 0.000 0.997 292 D CA 1.727 55.754 54.000 0.045 0.000 0.833 292 D CB -0.371 40.446 40.800 0.029 0.000 0.961 292 D HN 0.451 nan 8.370 nan 0.000 0.447 293 E N 0.352 120.594 120.200 0.069 0.000 2.273 293 E HA -0.141 4.207 4.350 -0.004 0.000 0.198 293 E C 2.194 178.914 176.600 0.200 0.000 1.002 293 E CA 0.495 56.956 56.400 0.102 0.000 0.828 293 E CB -0.143 29.608 29.700 0.086 0.000 0.747 293 E HN 0.344 nan 8.360 nan 0.000 0.491 294 L N -0.106 121.228 121.223 0.185 0.000 2.307 294 L HA -0.035 4.303 4.340 -0.004 0.000 0.211 294 L C 1.831 178.877 176.870 0.294 0.000 1.099 294 L CA -0.072 54.935 54.840 0.279 0.000 0.816 294 L CB -0.052 42.109 42.059 0.169 0.000 0.952 294 L HN 0.129 nan 8.230 nan 0.000 0.455 295 L N 0.451 121.771 121.223 0.162 0.000 2.265 295 L HA -0.163 4.175 4.340 -0.004 0.000 0.215 295 L C 2.398 179.304 176.870 0.061 0.000 1.117 295 L CA 1.493 56.397 54.840 0.106 0.000 0.782 295 L CB -0.800 41.294 42.059 0.058 0.000 0.914 295 L HN 0.199 nan 8.230 nan 0.000 0.441 296 K N -1.028 119.373 120.400 0.002 0.000 2.442 296 K HA -0.084 4.234 4.320 -0.004 0.000 0.198 296 K C -0.100 176.330 176.600 -0.283 0.000 1.042 296 K CA 0.528 56.707 56.287 -0.180 0.000 0.958 296 K CB -0.389 31.920 32.500 -0.318 0.000 0.766 296 K HN 0.219 nan 8.250 nan 0.000 0.474 297 Y N 1.772 122.087 120.300 0.025 0.000 2.342 297 Y HA 0.106 4.653 4.550 -0.004 0.000 0.334 297 Y C 1.588 177.519 175.900 0.052 0.000 1.067 297 Y CA -0.853 57.267 58.100 0.033 0.000 1.128 297 Y CB 1.386 39.868 38.460 0.037 0.000 1.200 297 Y HN -0.088 nan 8.280 nan 0.000 0.464 298 K N 0.379 120.892 120.400 0.189 0.000 2.155 298 K HA -0.120 4.198 4.320 -0.004 0.000 0.203 298 K C 0.392 177.084 176.600 0.152 0.000 1.052 298 K CA 1.738 58.103 56.287 0.130 0.000 0.948 298 K CB 0.024 32.581 32.500 0.095 0.000 0.728 298 K HN 0.606 nan 8.250 nan 0.000 0.448 299 E N 1.013 121.335 120.200 0.203 0.000 2.409 299 E HA -0.042 4.306 4.350 -0.004 0.000 0.198 299 E C 1.578 178.346 176.600 0.279 0.000 1.024 299 E CA 1.065 57.591 56.400 0.210 0.000 0.861 299 E CB 0.082 29.910 29.700 0.214 0.000 0.788 299 E HN 0.532 nan 8.360 nan 0.000 0.521 300 A N 0.263 123.254 122.820 0.285 0.000 1.993 300 A HA 0.109 4.427 4.320 -0.004 0.000 0.207 300 A C 1.852 179.518 177.584 0.136 0.000 1.224 300 A CA 0.054 52.300 52.037 0.348 0.000 0.749 300 A CB 0.152 19.372 19.000 0.365 0.000 0.884 300 A HN 0.002 nan 8.150 nan 0.000 0.467 301 R N 0.041 120.607 120.500 0.110 0.000 2.120 301 R HA -0.152 4.186 4.340 -0.004 0.000 0.234 301 R C 1.928 178.223 176.300 -0.007 0.000 1.123 301 R CA 1.481 57.608 56.100 0.045 0.000 0.975 301 R CB -0.193 30.136 30.300 0.048 0.000 0.866 301 R HN 0.584 nan 8.270 nan 0.000 0.446 302 E N 0.568 120.767 120.200 -0.002 0.000 2.267 302 E HA -0.134 4.214 4.350 -0.004 0.000 0.197 302 E C 1.300 177.827 176.600 -0.121 0.000 0.998 302 E CA 1.095 57.473 56.400 -0.036 0.000 0.830 302 E CB 0.256 29.956 29.700 0.000 0.000 0.751 302 E HN 0.107 nan 8.360 nan 0.000 0.491 303 V N -0.945 118.830 119.914 -0.230 0.000 3.219 303 V HA 0.084 4.202 4.120 -0.004 0.000 0.240 303 V C 1.798 177.698 176.094 -0.324 0.000 1.222 303 V CA 0.394 62.450 62.300 -0.406 0.000 1.181 303 V CB 0.098 31.333 31.823 -0.980 0.000 0.941 303 V HN 0.191 nan 8.190 nan 0.000 0.471 304 L N -0.043 121.040 121.223 -0.232 0.000 2.286 304 L HA 0.437 4.774 4.340 -0.004 0.000 0.203 304 L C 1.559 178.397 176.870 -0.054 0.000 1.068 304 L CA 0.794 55.568 54.840 -0.110 0.000 0.811 304 L CB -0.373 41.680 42.059 -0.011 0.000 0.989 304 L HN 0.285 nan 8.230 nan 0.000 0.467 305 A N 0.000 122.800 122.820 -0.033 0.000 2.254 305 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 305 A CA 0.000 52.027 52.037 -0.016 0.000 0.836 305 A CB 0.000 19.001 19.000 0.002 0.000 0.831 305 A HN 0.000 nan 8.150 nan 0.000 0.486