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 3e6a_1_C DATA FIRST_RESID 2 DATA SEQUENCE GKIKIGINGF GRIGRLVARV ALQSEDVELV AVNDPFITTD YMTYMFKYDT DATA SEQUENCE VHGQWKHSDI KIKDSKTLLL GEKPVTVFGI RNPDEIPWAE AGAEYVVEST DATA SEQUENCE GVFTDKEKAA AHLKGGAKKV VISAPSKDAP MFVCGVNEDK YTSDIDIVSN DATA SEQUENCE ASCTTNCLAP LAKVIHDNFG IIEGLMTTVH AITATQKTVD GPSSKDWRGG DATA SEQUENCE RAASFNIIPS STGAAKAVGK VLPDLNGKLT GMSFRVPTVD VSVVDLTVRI DATA SEQUENCE EKAASYDAIK SAIKSASEGK LKGIIGYVEE DLVSTDFVGD SRSSIFDAKA DATA SEQUENCE GIALNDNFVK LVAWYDNEWG YSNRVIDLIR HMAKT 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.900 174.900 0.001 0.000 0.946 2 G CA 0.000 45.103 45.100 0.005 0.000 0.502 3 K N 1.949 122.352 120.400 0.004 0.000 2.453 3 K HA 0.135 4.455 4.320 -0.000 0.000 0.280 3 K C 0.387 176.986 176.600 -0.002 0.000 1.045 3 K CA -0.063 56.223 56.287 -0.001 0.000 1.059 3 K CB 0.604 33.109 32.500 0.009 0.000 0.901 3 K HN 0.123 nan 8.250 nan 0.000 0.475 4 I N 4.561 125.109 120.570 -0.036 0.000 2.347 4 I HA 0.038 4.208 4.170 -0.000 0.000 0.294 4 I C 0.570 176.660 176.117 -0.044 0.000 1.090 4 I CA -0.344 60.919 61.300 -0.063 0.000 1.314 4 I CB -0.167 37.706 38.000 -0.212 0.000 1.423 4 I HN 0.200 nan 8.210 nan 0.000 0.503 5 K N 7.483 127.900 120.400 0.029 0.000 2.349 5 K HA 0.393 4.713 4.320 -0.000 0.000 0.289 5 K C 0.150 176.782 176.600 0.053 0.000 1.064 5 K CA -0.152 56.160 56.287 0.041 0.000 0.947 5 K CB 0.774 33.314 32.500 0.067 0.000 1.007 5 K HN 0.574 nan 8.250 nan 0.000 0.478 6 I N -1.631 118.941 120.570 0.004 0.000 2.924 6 I HA 0.745 4.915 4.170 -0.000 0.000 0.316 6 I C 0.117 176.233 176.117 -0.000 0.000 1.014 6 I CA -0.897 60.393 61.300 -0.016 0.000 1.106 6 I CB 1.897 39.854 38.000 -0.071 0.000 1.311 6 I HN 0.493 nan 8.210 nan 0.000 0.502 7 G N 4.130 112.887 108.800 -0.072 0.000 2.732 7 G HA2 0.650 4.610 3.960 -0.000 0.000 0.295 7 G HA3 0.650 4.610 3.960 -0.000 0.000 0.295 7 G C -1.138 173.647 174.900 -0.191 0.000 1.456 7 G CA -0.619 44.452 45.100 -0.049 0.000 1.050 7 G HN 0.612 nan 8.290 nan 0.000 0.525 8 I N 1.317 121.892 120.570 0.009 0.000 2.437 8 I HA 0.328 4.498 4.170 -0.000 0.000 0.298 8 I C 0.494 176.724 176.117 0.188 0.000 0.984 8 I CA -0.827 60.488 61.300 0.025 0.000 1.214 8 I CB 2.334 40.389 38.000 0.092 0.000 1.365 8 I HN 0.500 nan 8.210 nan 0.000 0.469 9 N N 2.907 121.707 118.700 0.166 0.000 2.197 9 N HA 0.258 4.998 4.740 -0.000 0.000 0.228 9 N C -0.125 175.575 175.510 0.317 0.000 1.212 9 N CA -0.151 53.125 53.050 0.377 0.000 0.883 9 N CB 0.934 39.694 38.487 0.454 0.000 1.107 9 N HN 0.768 nan 8.380 nan 0.000 0.519 10 G N 0.025 108.985 108.800 0.266 0.000 4.079 10 G HA2 0.146 4.106 3.960 -0.000 0.000 0.271 10 G HA3 0.146 4.106 3.960 -0.000 0.000 0.271 10 G C -1.253 173.821 174.900 0.290 0.000 1.144 10 G CA -0.457 44.798 45.100 0.258 0.000 0.700 10 G HN 0.149 nan 8.290 nan 0.000 0.500 11 F N 2.810 122.825 119.950 0.108 0.000 2.552 11 F HA 0.485 5.012 4.527 0.000 0.000 0.342 11 F C 0.904 176.754 175.800 0.084 0.000 1.257 11 F CA 0.142 58.188 58.000 0.077 0.000 1.058 11 F CB 0.288 39.321 39.000 0.055 0.000 1.288 11 F HN 0.363 nan 8.300 nan 0.000 0.627 12 G N 4.232 113.011 108.800 -0.035 0.000 2.975 12 G HA2 0.231 4.191 3.960 -0.000 0.000 0.291 12 G HA3 0.231 4.191 3.960 -0.000 0.000 0.291 12 G C 0.534 175.366 174.900 -0.115 0.000 1.334 12 G CA -0.739 44.322 45.100 -0.066 0.000 0.843 12 G HN 0.161 nan 8.290 nan 0.000 0.548 13 R N -0.754 119.717 120.500 -0.049 0.000 2.133 13 R HA -0.129 4.211 4.340 -0.000 0.000 0.247 13 R C 2.195 178.512 176.300 0.029 0.000 1.151 13 R CA 1.413 57.510 56.100 -0.006 0.000 0.971 13 R CB -0.667 29.649 30.300 0.026 0.000 0.866 13 R HN 0.482 nan 8.270 nan 0.000 0.447 14 I N -1.121 119.464 120.570 0.024 0.000 2.852 14 I HA 0.069 4.239 4.170 -0.000 0.000 0.264 14 I C 2.394 178.545 176.117 0.056 0.000 1.179 14 I CA 0.999 62.327 61.300 0.047 0.000 1.480 14 I CB -0.622 37.403 38.000 0.041 0.000 1.111 14 I HN 0.073 nan 8.210 nan 0.000 0.441 15 G N 1.061 109.890 108.800 0.048 0.000 2.424 15 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.214 15 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.214 15 G C 1.822 176.808 174.900 0.143 0.000 1.202 15 G CA 0.287 45.467 45.100 0.133 0.000 0.793 15 G HN 0.208 nan 8.290 nan 0.000 0.534 16 R N -0.039 120.367 120.500 -0.157 0.000 2.096 16 R HA -0.037 4.303 4.340 -0.000 0.000 0.240 16 R C 2.662 179.046 176.300 0.139 0.000 1.139 16 R CA 1.210 57.259 56.100 -0.086 0.000 0.952 16 R CB -0.699 29.349 30.300 -0.419 0.000 0.854 16 R HN 0.306 nan 8.270 nan 0.000 0.436 17 L N 0.367 121.627 121.223 0.062 0.000 1.971 17 L HA -0.233 4.107 4.340 -0.000 0.000 0.215 17 L C 2.398 179.260 176.870 -0.013 0.000 1.072 17 L CA 1.398 56.275 54.840 0.062 0.000 0.758 17 L CB -0.630 41.459 42.059 0.050 0.000 0.889 17 L HN 0.068 nan 8.230 nan 0.000 0.433 18 V N -0.135 119.767 119.914 -0.019 0.000 2.828 18 V HA -0.289 3.831 4.120 -0.000 0.000 0.260 18 V C 2.538 178.621 176.094 -0.019 0.000 1.101 18 V CA 1.563 63.829 62.300 -0.056 0.000 1.123 18 V CB -1.185 30.624 31.823 -0.023 0.000 0.704 18 V HN 0.499 nan 8.190 nan 0.000 0.493 19 A N 0.366 123.220 122.820 0.056 0.000 1.874 19 A HA -0.115 4.205 4.320 -0.000 0.000 0.214 19 A C 2.410 180.031 177.584 0.061 0.000 1.189 19 A CA 1.306 53.374 52.037 0.053 0.000 0.615 19 A CB -0.389 18.659 19.000 0.081 0.000 0.830 19 A HN 0.457 nan 8.150 nan 0.000 0.443 20 R N -0.505 120.039 120.500 0.073 0.000 2.083 20 R HA -0.107 4.233 4.340 -0.000 0.000 0.237 20 R C 1.946 178.276 176.300 0.050 0.000 1.137 20 R CA 1.576 57.596 56.100 -0.133 0.000 0.951 20 R CB -0.670 29.526 30.300 -0.172 0.000 0.851 20 R HN 0.346 nan 8.270 nan 0.000 0.434 21 V N 0.822 120.728 119.914 -0.013 0.000 2.490 21 V HA -0.246 3.873 4.120 -0.000 0.000 0.250 21 V C 2.285 178.363 176.094 -0.026 0.000 1.061 21 V CA 1.961 64.220 62.300 -0.069 0.000 1.064 21 V CB -0.586 31.078 31.823 -0.264 0.000 0.670 21 V HN 0.454 nan 8.190 nan 0.000 0.461 22 A N -0.353 122.456 122.820 -0.017 0.000 1.898 22 A HA -0.010 4.310 4.320 -0.000 0.000 0.214 22 A C 2.116 179.728 177.584 0.047 0.000 1.183 22 A CA 1.098 53.130 52.037 -0.009 0.000 0.622 22 A CB -0.393 18.592 19.000 -0.026 0.000 0.824 22 A HN 0.482 nan 8.150 nan 0.000 0.444 23 L N -0.945 120.343 121.223 0.109 0.000 2.265 23 L HA -0.189 4.151 4.340 -0.000 0.000 0.215 23 L C 2.537 179.504 176.870 0.162 0.000 1.117 23 L CA 1.224 56.193 54.840 0.216 0.000 0.782 23 L CB -0.403 41.910 42.059 0.422 0.000 0.914 23 L HN 0.510 nan 8.230 nan 0.000 0.441 24 Q N -0.532 119.310 119.800 0.069 0.000 2.378 24 Q HA 0.047 4.387 4.340 -0.000 0.000 0.216 24 Q C 0.781 176.788 176.000 0.011 0.000 0.892 24 Q CA -0.015 55.759 55.803 -0.049 0.000 0.931 24 Q CB 0.597 29.313 28.738 -0.037 0.000 1.086 24 Q HN 0.448 nan 8.270 nan 0.000 0.528 25 S N 1.345 117.056 115.700 0.020 0.000 2.429 25 S HA 0.077 4.547 4.470 -0.000 0.000 0.292 25 S C 0.632 175.240 174.600 0.013 0.000 1.183 25 S CA -0.310 57.891 58.200 0.003 0.000 1.088 25 S CB 0.692 63.876 63.200 -0.026 0.000 1.018 25 S HN 0.127 nan 8.310 nan 0.000 0.511 26 E N 2.129 122.339 120.200 0.017 0.000 2.501 26 E HA -0.136 4.214 4.350 -0.000 0.000 0.203 26 E C 0.453 177.059 176.600 0.012 0.000 1.072 26 E CA 0.869 57.284 56.400 0.025 0.000 0.885 26 E CB -0.096 29.619 29.700 0.025 0.000 0.813 26 E HN 0.981 nan 8.360 nan 0.000 0.556 27 D N -1.437 118.960 120.400 -0.005 0.000 2.525 27 D HA 0.032 4.672 4.640 -0.000 0.000 0.231 27 D C 0.437 176.717 176.300 -0.034 0.000 1.216 27 D CA -0.099 53.890 54.000 -0.018 0.000 0.813 27 D CB 0.098 40.880 40.800 -0.030 0.000 1.108 27 D HN -0.167 nan 8.370 nan 0.000 0.524 28 V N 0.407 120.301 119.914 -0.033 0.000 2.881 28 V HA 0.623 4.743 4.120 -0.000 0.000 0.316 28 V C -0.733 175.350 176.094 -0.018 0.000 1.070 28 V CA -0.867 61.403 62.300 -0.051 0.000 0.976 28 V CB 1.963 33.737 31.823 -0.082 0.000 1.038 28 V HN 0.080 nan 8.190 nan 0.000 0.446 29 E N 2.308 122.495 120.200 -0.022 0.000 2.244 29 E HA 0.484 4.834 4.350 -0.000 0.000 0.260 29 E C -1.506 175.091 176.600 -0.005 0.000 0.884 29 E CA -0.563 55.838 56.400 0.001 0.000 0.777 29 E CB 1.605 31.312 29.700 0.012 0.000 1.197 29 E HN 0.548 nan 8.360 nan 0.000 0.416 30 L N 6.144 127.363 121.223 -0.007 0.000 2.278 30 L HA 0.355 4.695 4.340 -0.000 0.000 0.287 30 L C 0.061 176.917 176.870 -0.024 0.000 1.072 30 L CA 0.162 54.986 54.840 -0.027 0.000 0.819 30 L CB 1.227 43.251 42.059 -0.059 0.000 1.176 30 L HN 0.631 nan 8.230 nan 0.000 0.435 31 V N 2.047 121.960 119.914 -0.001 0.000 3.502 31 V HA 0.795 4.915 4.120 -0.000 0.000 0.288 31 V C 0.378 176.476 176.094 0.007 0.000 1.461 31 V CA 0.376 62.679 62.300 0.005 0.000 1.029 31 V CB -0.317 31.531 31.823 0.042 0.000 0.843 31 V HN 0.920 nan 8.190 nan 0.000 0.438 32 A N 0.095 122.940 122.820 0.041 0.000 2.512 32 A HA 0.768 5.088 4.320 -0.000 0.000 0.294 32 A C -1.155 176.505 177.584 0.126 0.000 1.054 32 A CA -0.300 51.788 52.037 0.085 0.000 0.756 32 A CB 1.731 20.946 19.000 0.359 0.000 1.293 32 A HN 0.373 nan 8.150 nan 0.000 0.395 33 V N 1.597 121.487 119.914 -0.039 0.000 2.815 33 V HA 0.759 4.879 4.120 -0.000 0.000 0.314 33 V C -0.079 176.040 176.094 0.043 0.000 1.064 33 V CA -0.591 61.652 62.300 -0.095 0.000 0.952 33 V CB 2.231 33.723 31.823 -0.551 0.000 1.020 33 V HN 0.978 nan 8.190 nan 0.000 0.439 34 N N 1.365 120.150 118.700 0.141 0.000 2.679 34 N HA 0.068 4.808 4.740 -0.000 0.000 0.240 34 N C -1.217 174.400 175.510 0.179 0.000 1.537 34 N CA -0.227 52.943 53.050 0.200 0.000 0.793 34 N CB 0.516 39.198 38.487 0.325 0.000 1.391 34 N HN 0.738 nan 8.380 nan 0.000 0.524 35 D N 2.275 122.768 120.400 0.154 0.000 2.479 35 D HA 0.205 4.845 4.640 -0.000 0.000 0.218 35 D C -1.326 174.998 176.300 0.040 0.000 1.131 35 D CA -1.924 52.172 54.000 0.160 0.000 0.916 35 D CB 1.396 42.379 40.800 0.303 0.000 1.022 35 D HN 0.294 nan 8.370 nan 0.000 0.515 36 P HA -0.260 nan 4.420 nan 0.000 0.226 36 P C 1.287 178.490 177.300 -0.163 0.000 1.154 36 P CA 1.363 64.326 63.100 -0.227 0.000 0.901 36 P CB -0.075 31.361 31.700 -0.439 0.000 0.788 37 F N -0.542 119.501 119.950 0.155 0.000 2.163 37 F HA 0.028 4.555 4.527 0.000 0.000 0.297 37 F C 1.800 177.733 175.800 0.221 0.000 1.094 37 F CA 0.252 58.351 58.000 0.166 0.000 1.290 37 F CB -1.535 37.560 39.000 0.159 0.000 1.017 37 F HN -0.197 nan 8.300 nan 0.000 0.483 38 I N 0.994 121.791 120.570 0.379 0.000 2.396 38 I HA 0.142 4.312 4.170 -0.000 0.000 0.289 38 I C 0.770 177.044 176.117 0.261 0.000 1.056 38 I CA -0.249 61.262 61.300 0.352 0.000 1.365 38 I CB 0.658 38.817 38.000 0.266 0.000 1.407 38 I HN 0.029 nan 8.210 nan 0.000 0.509 39 T N 0.670 115.402 114.554 0.297 0.000 2.912 39 T HA 0.197 4.547 4.350 -0.000 0.000 0.280 39 T C 1.222 176.012 174.700 0.150 0.000 0.989 39 T CA -0.585 61.626 62.100 0.184 0.000 0.995 39 T CB 1.385 70.353 68.868 0.167 0.000 1.077 39 T HN 0.610 nan 8.240 nan 0.000 0.531 40 T N 1.265 115.861 114.554 0.071 0.000 2.760 40 T HA -0.141 4.209 4.350 -0.000 0.000 0.269 40 T C 1.205 175.962 174.700 0.096 0.000 1.047 40 T CA 2.207 64.329 62.100 0.037 0.000 1.139 40 T CB -0.583 68.284 68.868 -0.001 0.000 0.855 40 T HN 0.749 nan 8.240 nan 0.000 0.471 41 D N -0.722 119.760 120.400 0.136 0.000 2.106 41 D HA -0.012 4.628 4.640 -0.000 0.000 0.203 41 D C 1.705 178.173 176.300 0.281 0.000 0.977 41 D CA 0.508 54.609 54.000 0.169 0.000 0.844 41 D CB -0.238 40.642 40.800 0.134 0.000 1.002 41 D HN 0.237 nan 8.370 nan 0.000 0.461 42 Y N 0.840 121.224 120.300 0.141 0.000 2.256 42 Y HA -0.141 4.409 4.550 -0.000 0.000 0.288 42 Y C 2.091 178.166 175.900 0.292 0.000 1.155 42 Y CA 1.018 59.236 58.100 0.196 0.000 1.203 42 Y CB -0.586 37.972 38.460 0.163 0.000 0.980 42 Y HN 0.001 nan 8.280 nan 0.000 0.530 43 M N -0.831 118.938 119.600 0.283 0.000 2.065 43 M HA -0.281 4.199 4.480 -0.000 0.000 0.259 43 M C 2.045 178.534 176.300 0.315 0.000 1.069 43 M CA 2.641 58.100 55.300 0.266 0.000 1.110 43 M CB -0.468 32.201 32.600 0.116 0.000 1.328 43 M HN 0.169 nan 8.290 nan 0.000 0.405 44 T N -0.395 114.316 114.554 0.262 0.000 2.653 44 T HA -0.276 4.074 4.350 -0.000 0.000 0.268 44 T C 1.366 176.229 174.700 0.272 0.000 1.035 44 T CA 2.035 64.296 62.100 0.268 0.000 1.154 44 T CB -0.806 68.192 68.868 0.217 0.000 0.862 44 T HN 0.565 nan 8.240 nan 0.000 0.441 45 Y N 2.044 122.465 120.300 0.202 0.000 2.030 45 Y HA -0.268 4.282 4.550 -0.000 0.000 0.274 45 Y C 2.426 178.421 175.900 0.159 0.000 1.153 45 Y CA 1.745 59.981 58.100 0.226 0.000 1.115 45 Y CB -0.420 38.257 38.460 0.362 0.000 0.969 45 Y HN 0.107 nan 8.280 nan 0.000 0.488 46 M N -1.185 118.449 119.600 0.056 0.000 2.202 46 M HA -0.212 4.268 4.480 -0.000 0.000 0.262 46 M C 2.148 178.394 176.300 -0.089 0.000 1.063 46 M CA 1.889 57.117 55.300 -0.120 0.000 1.097 46 M CB -0.760 31.747 32.600 -0.155 0.000 1.382 46 M HN 0.470 nan 8.290 nan 0.000 0.413 47 F N 1.044 120.931 119.950 -0.106 0.000 2.335 47 F HA -0.087 4.440 4.527 0.000 0.000 0.296 47 F C 2.478 178.185 175.800 -0.155 0.000 1.091 47 F CA 1.146 59.080 58.000 -0.111 0.000 1.399 47 F CB 0.083 39.120 39.000 0.063 0.000 1.067 47 F HN -0.042 nan 8.300 nan 0.000 0.520 48 K N -0.386 119.882 120.400 -0.220 0.000 2.007 48 K HA -0.108 4.212 4.320 -0.000 0.000 0.206 48 K C -0.399 175.909 176.600 -0.487 0.000 1.047 48 K CA 0.937 56.980 56.287 -0.406 0.000 0.937 48 K CB -0.214 31.936 32.500 -0.584 0.000 0.718 48 K HN 0.133 nan 8.250 nan 0.000 0.438 49 Y N 0.549 120.721 120.300 -0.214 0.000 2.342 49 Y HA 0.309 4.859 4.550 -0.000 0.000 0.334 49 Y C -0.988 174.770 175.900 -0.238 0.000 1.067 49 Y CA -1.259 56.701 58.100 -0.235 0.000 1.128 49 Y CB 1.465 39.717 38.460 -0.347 0.000 1.200 49 Y HN 0.056 nan 8.280 nan 0.000 0.464 50 D N 0.514 120.912 120.400 -0.003 0.000 2.479 50 D HA 0.236 4.876 4.640 -0.000 0.000 0.246 50 D C 0.335 176.589 176.300 -0.076 0.000 1.336 50 D CA -0.180 53.783 54.000 -0.063 0.000 0.967 50 D CB 1.148 41.917 40.800 -0.052 0.000 1.275 50 D HN 0.563 nan 8.370 nan 0.000 0.577 51 T N 1.107 115.611 114.554 -0.084 0.000 2.751 51 T HA -0.186 4.164 4.350 -0.000 0.000 0.268 51 T C 1.537 176.156 174.700 -0.136 0.000 1.045 51 T CA 1.497 63.544 62.100 -0.087 0.000 1.142 51 T CB 0.081 68.905 68.868 -0.074 0.000 0.851 51 T HN 0.272 nan 8.240 nan 0.000 0.474 52 V N 0.560 120.326 119.914 -0.246 0.000 2.686 52 V HA 0.015 4.135 4.120 -0.000 0.000 0.213 52 V C 1.376 177.292 176.094 -0.297 0.000 1.163 52 V CA 0.400 62.479 62.300 -0.369 0.000 1.208 52 V CB -0.697 30.663 31.823 -0.772 0.000 0.840 52 V HN 0.422 nan 8.190 nan 0.000 0.505 53 H N 2.286 121.333 119.070 -0.038 0.000 4.607 53 H HA 0.243 4.799 4.556 -0.000 0.000 0.210 53 H C 1.191 176.470 175.328 -0.082 0.000 0.880 53 H CA 0.787 56.783 56.048 -0.086 0.000 1.259 53 H CB -1.716 28.020 29.762 -0.043 0.000 1.349 53 H HN 0.632 nan 8.280 nan 0.000 0.886 54 G N 0.951 109.743 108.800 -0.014 0.000 3.087 54 G HA2 -0.303 3.656 3.960 -0.000 0.000 0.680 54 G HA3 -0.303 3.656 3.960 -0.000 0.000 0.680 54 G C -0.118 174.803 174.900 0.036 0.000 1.626 54 G CA 0.045 45.144 45.100 -0.002 0.000 1.157 54 G HN 0.710 nan 8.290 nan 0.000 0.599 55 Q N 0.660 120.491 119.800 0.051 0.000 2.395 55 Q HA 0.153 4.493 4.340 -0.000 0.000 0.271 55 Q C 0.529 176.586 176.000 0.094 0.000 1.026 55 Q CA -0.463 55.384 55.803 0.075 0.000 0.900 55 Q CB 0.500 29.309 28.738 0.119 0.000 1.266 55 Q HN 0.704 nan 8.270 nan 0.000 0.430 56 W N 5.045 126.221 121.300 -0.207 0.000 2.419 56 W HA 0.087 4.747 4.660 -0.000 0.000 0.312 56 W C -0.314 176.128 176.519 -0.128 0.000 1.323 56 W CA -0.599 56.611 57.345 -0.225 0.000 1.293 56 W CB 0.831 30.019 29.460 -0.453 0.000 1.324 56 W HN 0.733 nan 8.180 nan 0.000 0.512 57 K N 3.505 123.635 120.400 -0.450 0.000 2.450 57 K HA -0.076 4.244 4.320 -0.000 0.000 0.206 57 K C 1.680 177.912 176.600 -0.613 0.000 1.148 57 K CA 0.041 56.073 56.287 -0.425 0.000 1.014 57 K CB -0.506 31.863 32.500 -0.218 0.000 0.966 57 K HN 0.683 nan 8.250 nan 0.000 0.566 58 H N 1.308 119.670 119.070 -1.181 0.000 2.340 58 H HA -0.107 4.449 4.556 -0.000 0.000 0.294 58 H C 1.106 176.076 175.328 -0.596 0.000 1.056 58 H CA 2.331 57.816 56.048 -0.939 0.000 1.185 58 H CB 0.109 29.097 29.762 -1.290 0.000 1.379 58 H HN 0.132 nan 8.280 nan 0.000 0.540 59 S N -0.858 114.356 115.700 -0.810 0.000 2.375 59 S HA -0.056 4.414 4.470 -0.000 0.000 0.231 59 S C 0.993 175.487 174.600 -0.175 0.000 1.319 59 S CA 0.707 58.714 58.200 -0.322 0.000 0.983 59 S CB 0.551 63.938 63.200 0.311 0.000 0.889 59 S HN 0.597 nan 8.310 nan 0.000 0.489 60 D N -1.714 118.697 120.400 0.018 0.000 2.331 60 D HA 0.255 4.895 4.640 -0.000 0.000 0.300 60 D C -0.150 176.221 176.300 0.118 0.000 1.090 60 D CA 0.096 54.112 54.000 0.027 0.000 0.905 60 D CB -0.007 40.794 40.800 0.003 0.000 1.600 60 D HN 0.578 nan 8.370 nan 0.000 0.511 61 I N 1.612 122.292 120.570 0.183 0.000 7.658 61 I HA -0.279 3.891 4.170 -0.000 0.000 0.126 61 I C -0.623 175.571 176.117 0.129 0.000 1.662 61 I CA 0.713 62.133 61.300 0.200 0.000 2.297 61 I CB -0.401 37.797 38.000 0.330 0.000 3.355 61 I HN 0.188 nan 8.210 nan 0.000 0.241 62 K N 6.229 126.683 120.400 0.090 0.000 2.352 62 K HA 0.858 5.178 4.320 -0.000 0.000 0.240 62 K C -0.845 175.785 176.600 0.051 0.000 1.017 62 K CA -1.163 55.164 56.287 0.067 0.000 0.851 62 K CB 1.530 34.059 32.500 0.049 0.000 1.261 62 K HN 0.271 nan 8.250 nan 0.000 0.451 63 I N 1.574 122.170 120.570 0.042 0.000 2.347 63 I HA 0.192 4.362 4.170 -0.000 0.000 0.283 63 I C -0.217 175.907 176.117 0.012 0.000 1.058 63 I CA -0.210 61.105 61.300 0.026 0.000 1.202 63 I CB 1.071 39.091 38.000 0.034 0.000 1.386 63 I HN 0.528 nan 8.210 nan 0.000 0.475 64 K N 6.977 127.376 120.400 -0.001 0.000 2.262 64 K HA 0.252 4.572 4.320 -0.000 0.000 0.288 64 K C -0.244 176.347 176.600 -0.016 0.000 1.090 64 K CA -0.051 56.232 56.287 -0.006 0.000 0.918 64 K CB 0.188 32.682 32.500 -0.010 0.000 1.139 64 K HN 0.769 nan 8.250 nan 0.000 0.462 65 D N 1.090 121.485 120.400 -0.009 0.000 4.658 65 D HA -0.252 4.388 4.640 -0.000 0.000 0.304 65 D C -0.069 176.221 176.300 -0.017 0.000 2.363 65 D CA 1.221 55.213 54.000 -0.013 0.000 1.179 65 D CB -0.924 39.864 40.800 -0.020 0.000 1.091 65 D HN 0.419 nan 8.370 nan 0.000 1.274 66 S N -0.378 115.310 115.700 -0.020 0.000 2.315 66 S HA -0.037 4.433 4.470 -0.000 0.000 0.211 66 S C 1.533 176.105 174.600 -0.048 0.000 1.029 66 S CA 1.504 59.691 58.200 -0.021 0.000 0.956 66 S CB -0.185 63.008 63.200 -0.012 0.000 0.918 66 S HN 0.500 nan 8.310 nan 0.000 0.470 67 K N 1.449 121.810 120.400 -0.065 0.000 2.589 67 K HA 0.022 4.342 4.320 -0.000 0.000 0.195 67 K C 0.566 177.062 176.600 -0.174 0.000 1.040 67 K CA 0.492 56.708 56.287 -0.118 0.000 0.950 67 K CB -0.858 31.574 32.500 -0.113 0.000 0.781 67 K HN 0.479 nan 8.250 nan 0.000 0.486 68 T N 0.150 114.627 114.554 -0.127 0.000 3.032 68 T HA 0.315 4.665 4.350 -0.000 0.000 0.312 68 T C 0.128 174.769 174.700 -0.097 0.000 1.078 68 T CA -0.846 61.169 62.100 -0.141 0.000 1.028 68 T CB 0.857 69.648 68.868 -0.129 0.000 1.091 68 T HN -0.252 nan 8.240 nan 0.000 0.457 69 L N 3.392 124.547 121.223 -0.114 0.000 2.484 69 L HA 0.542 4.882 4.340 -0.000 0.000 0.158 69 L C 0.734 177.577 176.870 -0.045 0.000 1.161 69 L CA 0.288 55.082 54.840 -0.076 0.000 2.088 69 L CB -0.298 41.692 42.059 -0.115 0.000 2.337 69 L HN 0.789 nan 8.230 nan 0.000 0.594 70 L N -0.284 120.924 121.223 -0.025 0.000 2.414 70 L HA 0.179 4.519 4.340 -0.000 0.000 0.297 70 L C -1.164 175.731 176.870 0.041 0.000 1.255 70 L CA -0.156 54.685 54.840 0.003 0.000 0.659 70 L CB -0.521 41.544 42.059 0.010 0.000 0.949 70 L HN 0.125 nan 8.230 nan 0.000 0.518 71 L N 2.362 123.613 121.223 0.047 0.000 2.654 71 L HA 0.436 4.776 4.340 -0.000 0.000 0.271 71 L C 1.647 178.598 176.870 0.137 0.000 1.169 71 L CA 1.321 56.242 54.840 0.134 0.000 0.947 71 L CB -0.431 41.707 42.059 0.132 0.000 1.232 71 L HN 0.599 nan 8.230 nan 0.000 0.486 72 G N 2.776 111.655 108.800 0.132 0.000 2.247 72 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.265 72 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.265 72 G C 0.819 175.755 174.900 0.059 0.000 0.861 72 G CA 0.675 45.824 45.100 0.081 0.000 1.289 72 G HN 0.825 nan 8.290 nan 0.000 0.403 73 E N -1.902 118.323 120.200 0.042 0.000 4.584 73 E HA -0.224 4.126 4.350 -0.000 0.000 0.282 73 E C 1.001 177.618 176.600 0.030 0.000 0.747 73 E CA 2.271 58.689 56.400 0.030 0.000 1.563 73 E CB -0.672 29.044 29.700 0.027 0.000 1.779 73 E HN 0.756 nan 8.360 nan 0.000 0.408 74 K N 1.258 121.682 120.400 0.040 0.000 2.234 74 K HA 0.373 4.693 4.320 -0.000 0.000 0.277 74 K C -2.434 174.173 176.600 0.011 0.000 1.038 74 K CA -1.940 54.364 56.287 0.029 0.000 0.888 74 K CB 1.127 33.653 32.500 0.043 0.000 1.091 74 K HN 0.108 nan 8.250 nan 0.000 0.467 75 P HA 0.208 nan 4.420 nan 0.000 0.278 75 P C -0.585 176.683 177.300 -0.053 0.000 1.238 75 P CA -0.543 62.539 63.100 -0.031 0.000 0.794 75 P CB 1.048 32.730 31.700 -0.029 0.000 0.955 76 V N 2.624 122.482 119.914 -0.093 0.000 2.445 76 V HA 0.136 4.256 4.120 -0.000 0.000 0.283 76 V C 0.338 176.311 176.094 -0.201 0.000 1.014 76 V CA -0.456 61.766 62.300 -0.130 0.000 0.852 76 V CB 1.294 33.019 31.823 -0.163 0.000 1.021 76 V HN 0.515 nan 8.190 nan 0.000 0.435 77 T N 4.818 119.236 114.554 -0.227 0.000 2.831 77 T HA 0.205 4.555 4.350 -0.000 0.000 0.291 77 T C 0.308 174.603 174.700 -0.674 0.000 0.981 77 T CA 0.255 62.103 62.100 -0.421 0.000 1.174 77 T CB 0.528 69.139 68.868 -0.427 0.000 0.929 77 T HN 0.389 nan 8.240 nan 0.000 0.532 78 V N 4.569 124.097 119.914 -0.644 0.000 2.785 78 V HA 0.579 4.699 4.120 -0.000 0.000 0.300 78 V C -0.284 175.332 176.094 -0.795 0.000 1.062 78 V CA -0.591 61.373 62.300 -0.560 0.000 1.029 78 V CB 0.726 32.370 31.823 -0.298 0.000 1.024 78 V HN 0.669 nan 8.190 nan 0.000 0.477 79 F N 0.687 120.565 119.950 -0.120 0.000 2.581 79 F HA 0.686 5.213 4.527 -0.000 0.000 0.311 79 F C 0.607 176.348 175.800 -0.098 0.000 1.113 79 F CA -0.908 57.012 58.000 -0.134 0.000 0.935 79 F CB 2.283 41.153 39.000 -0.218 0.000 1.232 79 F HN 0.520 nan 8.300 nan 0.000 0.445 80 G N 2.997 111.877 108.800 0.132 0.000 4.637 80 G HA2 0.411 4.371 3.960 -0.000 0.000 0.294 80 G HA3 0.411 4.371 3.960 -0.000 0.000 0.294 80 G C -0.463 174.435 174.900 -0.003 0.000 1.215 80 G CA -0.110 45.014 45.100 0.039 0.000 0.943 80 G HN 0.473 nan 8.290 nan 0.000 0.572 81 I N 0.736 121.292 120.570 -0.023 0.000 2.322 81 I HA 0.212 4.382 4.170 -0.000 0.000 0.292 81 I C 1.625 177.700 176.117 -0.071 0.000 1.060 81 I CA -0.509 60.740 61.300 -0.084 0.000 1.309 81 I CB 1.480 39.357 38.000 -0.206 0.000 1.415 81 I HN 0.155 nan 8.210 nan 0.000 0.492 82 R N 5.260 125.725 120.500 -0.058 0.000 2.316 82 R HA 0.023 4.362 4.340 -0.000 0.000 0.202 82 R C 0.133 176.455 176.300 0.036 0.000 1.029 82 R CA 0.606 56.684 56.100 -0.037 0.000 1.018 82 R CB 0.054 30.344 30.300 -0.017 0.000 0.888 82 R HN 0.724 nan 8.270 nan 0.000 0.471 83 N N -0.769 117.923 118.700 -0.013 0.000 2.310 83 N HA 0.197 4.937 4.740 -0.000 0.000 0.292 83 N C -2.437 172.987 175.510 -0.143 0.000 1.049 83 N CA -1.880 51.149 53.050 -0.035 0.000 0.849 83 N CB 2.357 40.826 38.487 -0.031 0.000 1.532 83 N HN -0.268 nan 8.380 nan 0.000 0.479 84 P HA -0.060 nan 4.420 nan 0.000 0.218 84 P C -0.021 177.145 177.300 -0.224 0.000 1.148 84 P CA 1.114 64.013 63.100 -0.335 0.000 0.822 84 P CB 0.221 31.454 31.700 -0.780 0.000 0.784 85 D N -0.915 119.363 120.400 -0.203 0.000 2.403 85 D HA -0.099 4.541 4.640 -0.000 0.000 0.227 85 D C 0.817 177.042 176.300 -0.125 0.000 0.995 85 D CA 0.893 54.812 54.000 -0.136 0.000 0.928 85 D CB -0.154 40.583 40.800 -0.106 0.000 0.887 85 D HN 0.184 nan 8.370 nan 0.000 0.529 86 E N -0.347 119.752 120.200 -0.167 0.000 3.067 86 E HA 0.161 4.511 4.350 -0.000 0.000 0.188 86 E C -0.298 176.096 176.600 -0.343 0.000 0.964 86 E CA -0.165 56.116 56.400 -0.198 0.000 1.286 86 E CB 0.613 30.222 29.700 -0.151 0.000 1.051 86 E HN 0.278 nan 8.360 nan 0.000 0.465 87 I N 3.856 124.145 120.570 -0.468 0.000 2.291 87 I HA 0.147 4.317 4.170 -0.000 0.000 0.292 87 I C -1.819 173.666 176.117 -1.052 0.000 1.064 87 I CA -1.806 58.914 61.300 -0.967 0.000 1.269 87 I CB 0.946 38.206 38.000 -1.234 0.000 1.418 87 I HN -0.274 nan 8.210 nan 0.000 0.485 88 P HA -0.063 nan 4.420 nan 0.000 0.235 88 P C 0.570 177.645 177.300 -0.376 0.000 1.720 88 P CA 0.069 62.881 63.100 -0.480 0.000 1.003 88 P CB -0.261 31.261 31.700 -0.298 0.000 1.968 89 W N 2.015 123.231 121.300 -0.139 0.000 2.301 89 W HA -0.254 4.405 4.660 -0.000 0.000 0.325 89 W C 2.603 179.133 176.519 0.019 0.000 1.250 89 W CA 1.350 58.672 57.345 -0.040 0.000 1.261 89 W CB -1.426 28.004 29.460 -0.050 0.000 1.157 89 W HN 0.194 nan 8.180 nan 0.000 0.473 90 A N -0.317 122.637 122.820 0.223 0.000 2.015 90 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 90 A C 1.869 179.511 177.584 0.097 0.000 1.163 90 A CA 1.606 53.726 52.037 0.138 0.000 0.646 90 A CB -0.801 18.255 19.000 0.093 0.000 0.806 90 A HN 0.431 nan 8.150 nan 0.000 0.448 91 E N -0.409 119.831 120.200 0.067 0.000 2.333 91 E HA -0.116 4.234 4.350 -0.000 0.000 0.198 91 E C 1.592 178.248 176.600 0.093 0.000 1.007 91 E CA 0.922 57.354 56.400 0.053 0.000 0.845 91 E CB -0.085 29.624 29.700 0.015 0.000 0.766 91 E HN 0.588 nan 8.360 nan 0.000 0.507 92 A N -0.243 122.665 122.820 0.146 0.000 2.259 92 A HA 0.395 4.715 4.320 -0.000 0.000 0.213 92 A C 0.875 178.538 177.584 0.131 0.000 1.209 92 A CA 0.686 52.817 52.037 0.157 0.000 0.910 92 A CB 0.788 19.948 19.000 0.268 0.000 0.946 92 A HN 0.234 nan 8.150 nan 0.000 0.497 93 G N -0.846 108.040 108.800 0.144 0.000 2.780 93 G HA2 0.464 4.424 3.960 -0.000 0.000 0.364 93 G HA3 0.464 4.424 3.960 -0.000 0.000 0.364 93 G C -0.311 174.675 174.900 0.144 0.000 1.045 93 G CA -0.193 44.979 45.100 0.120 0.000 1.202 93 G HN 1.815 nan 8.290 nan 0.000 0.534 94 A N 1.966 124.879 122.820 0.155 0.000 2.604 94 A HA 0.748 5.068 4.320 -0.000 0.000 0.285 94 A C 0.589 178.220 177.584 0.080 0.000 1.095 94 A CA 0.719 52.838 52.037 0.138 0.000 0.842 94 A CB 0.853 19.969 19.000 0.192 0.000 1.385 94 A HN 0.658 nan 8.150 nan 0.000 0.404 95 E N 0.934 121.185 120.200 0.086 0.000 2.077 95 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 95 E C -0.444 176.050 176.600 -0.176 0.000 0.989 95 E CA 1.494 57.879 56.400 -0.025 0.000 0.800 95 E CB 0.020 29.739 29.700 0.033 0.000 0.746 95 E HN 0.716 nan 8.360 nan 0.000 0.452 96 Y N -0.930 119.302 120.300 -0.112 0.000 2.420 96 Y HA 0.390 4.940 4.550 -0.000 0.000 0.334 96 Y C -0.338 175.370 175.900 -0.319 0.000 1.094 96 Y CA -0.944 57.047 58.100 -0.182 0.000 1.126 96 Y CB 1.901 40.273 38.460 -0.148 0.000 1.217 96 Y HN -0.328 nan 8.280 nan 0.000 0.462 97 V N 3.509 123.232 119.914 -0.318 0.000 2.385 97 V HA 0.201 4.320 4.120 -0.000 0.000 0.277 97 V C -0.660 175.128 176.094 -0.509 0.000 1.012 97 V CA -0.994 60.872 62.300 -0.723 0.000 0.832 97 V CB 1.143 32.077 31.823 -1.481 0.000 1.028 97 V HN 0.572 nan 8.190 nan 0.000 0.436 98 V N 3.766 123.492 119.914 -0.313 0.000 2.425 98 V HA 0.083 4.203 4.120 -0.000 0.000 0.276 98 V C 0.660 176.674 176.094 -0.134 0.000 1.017 98 V CA 0.116 62.325 62.300 -0.152 0.000 1.062 98 V CB 0.855 32.634 31.823 -0.072 0.000 0.997 98 V HN 0.930 nan 8.190 nan 0.000 0.476 99 E N 4.023 124.197 120.200 -0.043 0.000 1.996 99 E HA 0.216 4.566 4.350 -0.000 0.000 0.280 99 E C 0.310 176.997 176.600 0.146 0.000 1.092 99 E CA 0.171 56.632 56.400 0.103 0.000 0.862 99 E CB 0.513 30.336 29.700 0.205 0.000 1.066 99 E HN 0.611 nan 8.360 nan 0.000 0.396 100 S N 2.824 118.621 115.700 0.162 0.000 2.526 100 S HA 0.041 4.511 4.470 -0.000 0.000 0.245 100 S C 0.841 175.543 174.600 0.170 0.000 1.103 100 S CA 0.104 58.397 58.200 0.154 0.000 1.095 100 S CB 0.323 63.609 63.200 0.143 0.000 0.826 100 S HN 0.664 nan 8.310 nan 0.000 0.468 101 T N -1.978 112.696 114.554 0.200 0.000 3.015 101 T HA 0.318 4.668 4.350 -0.000 0.000 0.250 101 T C 1.643 176.392 174.700 0.082 0.000 1.057 101 T CA 0.527 62.728 62.100 0.168 0.000 1.066 101 T CB -0.163 68.839 68.868 0.223 0.000 0.959 101 T HN 0.538 nan 8.240 nan 0.000 0.488 102 G N 0.989 109.839 108.800 0.084 0.000 2.225 102 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.267 102 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.267 102 G C 0.513 175.392 174.900 -0.035 0.000 1.024 102 G CA 0.374 45.496 45.100 0.036 0.000 0.784 102 G HN 0.834 nan 8.290 nan 0.000 0.507 103 V N -1.604 118.231 119.914 -0.130 0.000 3.372 103 V HA 0.420 4.540 4.120 -0.000 0.000 0.304 103 V C -0.001 175.759 176.094 -0.556 0.000 1.530 103 V CA 0.001 62.085 62.300 -0.360 0.000 1.080 103 V CB -0.033 31.469 31.823 -0.534 0.000 0.929 103 V HN 0.261 nan 8.190 nan 0.000 0.455 104 F N 0.615 120.597 119.950 0.055 0.000 2.541 104 F HA 0.269 4.796 4.527 0.000 0.000 0.368 104 F C 1.513 177.339 175.800 0.043 0.000 1.530 104 F CA -0.174 57.849 58.000 0.038 0.000 1.102 104 F CB 0.514 39.532 39.000 0.031 0.000 1.382 104 F HN 0.067 nan 8.300 nan 0.000 0.541 105 T N -4.450 110.201 114.554 0.162 0.000 3.081 105 T HA 0.063 4.413 4.350 -0.000 0.000 0.255 105 T C 0.394 175.149 174.700 0.092 0.000 1.113 105 T CA 0.192 62.360 62.100 0.112 0.000 1.082 105 T CB -0.067 68.841 68.868 0.067 0.000 0.939 105 T HN -0.083 nan 8.240 nan 0.000 0.506 106 D N 2.016 122.477 120.400 0.102 0.000 2.348 106 D HA 0.189 4.829 4.640 -0.000 0.000 0.253 106 D C 1.137 177.478 176.300 0.067 0.000 1.161 106 D CA -0.212 53.831 54.000 0.073 0.000 0.876 106 D CB 1.493 42.336 40.800 0.073 0.000 1.160 106 D HN 0.245 nan 8.370 nan 0.000 0.459 107 K N 2.316 122.742 120.400 0.044 0.000 2.032 107 K HA -0.304 4.016 4.320 -0.000 0.000 0.218 107 K C 1.157 177.773 176.600 0.028 0.000 1.054 107 K CA 1.660 57.969 56.287 0.036 0.000 0.941 107 K CB 0.142 32.656 32.500 0.024 0.000 0.720 107 K HN 0.187 nan 8.250 nan 0.000 0.449 108 E N 0.384 120.597 120.200 0.023 0.000 2.204 108 E HA -0.130 4.220 4.350 -0.000 0.000 0.195 108 E C 1.745 178.344 176.600 -0.001 0.000 0.990 108 E CA 1.215 57.621 56.400 0.009 0.000 0.821 108 E CB 0.069 29.776 29.700 0.012 0.000 0.750 108 E HN 0.175 nan 8.360 nan 0.000 0.477 109 K N -0.654 119.766 120.400 0.033 0.000 2.167 109 K HA 0.140 4.460 4.320 -0.000 0.000 0.203 109 K C 1.528 178.083 176.600 -0.075 0.000 1.052 109 K CA 1.036 57.353 56.287 0.051 0.000 0.956 109 K CB 0.019 32.653 32.500 0.224 0.000 0.735 109 K HN 0.099 nan 8.250 nan 0.000 0.451 110 A N -0.489 122.324 122.820 -0.012 0.000 2.238 110 A HA 0.299 4.619 4.320 -0.000 0.000 0.210 110 A C 1.800 179.351 177.584 -0.054 0.000 1.179 110 A CA 0.785 52.799 52.037 -0.039 0.000 0.827 110 A CB -0.135 18.928 19.000 0.106 0.000 0.856 110 A HN 0.204 nan 8.150 nan 0.000 0.488 111 A N -0.417 122.371 122.820 -0.053 0.000 2.208 111 A HA 0.444 4.764 4.320 -0.000 0.000 0.209 111 A C 1.983 179.531 177.584 -0.061 0.000 1.161 111 A CA 0.954 52.975 52.037 -0.025 0.000 0.782 111 A CB -0.480 18.512 19.000 -0.012 0.000 0.816 111 A HN 0.860 nan 8.150 nan 0.000 0.477 112 A N -1.196 121.522 122.820 -0.171 0.000 2.248 112 A HA -0.059 4.261 4.320 -0.000 0.000 0.210 112 A C 1.747 179.249 177.584 -0.137 0.000 1.174 112 A CA 0.973 52.892 52.037 -0.195 0.000 0.750 112 A CB -0.718 18.085 19.000 -0.328 0.000 0.780 112 A HN 0.603 nan 8.150 nan 0.000 0.478 113 H N -0.187 118.881 119.070 -0.005 0.000 2.415 113 H HA 0.087 4.643 4.556 -0.000 0.000 0.297 113 H C 1.972 177.362 175.328 0.103 0.000 1.048 113 H CA 1.275 57.380 56.048 0.095 0.000 1.365 113 H CB -0.204 29.493 29.762 -0.109 0.000 1.421 113 H HN 0.453 nan 8.280 nan 0.000 0.533 114 L N 0.737 122.044 121.223 0.139 0.000 2.013 114 L HA -0.210 4.130 4.340 -0.000 0.000 0.212 114 L C 1.986 178.903 176.870 0.079 0.000 1.073 114 L CA 1.406 56.293 54.840 0.078 0.000 0.753 114 L CB -0.450 41.627 42.059 0.030 0.000 0.890 114 L HN 0.124 nan 8.230 nan 0.000 0.432 115 K N 0.219 120.651 120.400 0.053 0.000 2.640 115 K HA -0.078 4.242 4.320 -0.000 0.000 0.193 115 K C 1.472 178.090 176.600 0.030 0.000 1.036 115 K CA 0.655 56.956 56.287 0.024 0.000 0.962 115 K CB -0.269 32.226 32.500 -0.009 0.000 0.791 115 K HN 0.448 nan 8.250 nan 0.000 0.491 116 G N -0.659 108.199 108.800 0.097 0.000 3.104 116 G HA2 0.259 4.219 3.960 -0.000 0.000 0.237 116 G HA3 0.259 4.219 3.960 -0.000 0.000 0.237 116 G C 0.619 175.578 174.900 0.099 0.000 1.035 116 G CA 0.133 45.271 45.100 0.064 0.000 0.844 116 G HN 0.291 nan 8.290 nan 0.000 0.531 117 G N -0.862 108.014 108.800 0.126 0.000 2.155 117 G HA2 0.320 4.280 3.960 -0.000 0.000 0.135 117 G HA3 0.320 4.280 3.960 -0.000 0.000 0.135 117 G C 0.147 175.121 174.900 0.124 0.000 1.023 117 G CA -0.019 45.143 45.100 0.103 0.000 0.688 117 G HN 1.201 nan 8.290 nan 0.000 0.499 118 A N -0.234 122.656 122.820 0.117 0.000 2.312 118 A HA 0.881 5.201 4.320 -0.000 0.000 0.328 118 A C 0.914 178.465 177.584 -0.056 0.000 1.158 118 A CA -0.213 51.830 52.037 0.010 0.000 0.821 118 A CB 1.183 20.151 19.000 -0.054 0.000 1.170 118 A HN 0.090 nan 8.150 nan 0.000 0.490 119 K N 0.909 121.222 120.400 -0.146 0.000 2.786 119 K HA 0.231 4.551 4.320 -0.000 0.000 0.224 119 K C -0.053 176.411 176.600 -0.227 0.000 1.089 119 K CA 0.547 56.721 56.287 -0.188 0.000 1.162 119 K CB -0.595 31.743 32.500 -0.270 0.000 1.585 119 K HN 0.575 nan 8.250 nan 0.000 0.466 120 K N 0.787 120.933 120.400 -0.423 0.000 2.098 120 K HA 0.357 4.677 4.320 -0.000 0.000 0.257 120 K C -0.748 175.739 176.600 -0.187 0.000 0.999 120 K CA -0.299 55.808 56.287 -0.300 0.000 0.924 120 K CB 1.296 33.526 32.500 -0.451 0.000 1.028 120 K HN -0.084 nan 8.250 nan 0.000 0.466 121 V N 2.173 122.049 119.914 -0.064 0.000 2.559 121 V HA 0.190 4.310 4.120 -0.000 0.000 0.289 121 V C -1.127 174.974 176.094 0.012 0.000 1.036 121 V CA -0.992 61.267 62.300 -0.068 0.000 0.887 121 V CB 1.790 33.579 31.823 -0.055 0.000 1.022 121 V HN 0.419 nan 8.190 nan 0.000 0.442 122 V N 6.406 126.327 119.914 0.011 0.000 2.408 122 V HA 0.392 4.512 4.120 -0.000 0.000 0.267 122 V C 0.225 176.348 176.094 0.047 0.000 1.047 122 V CA -0.140 62.183 62.300 0.039 0.000 0.937 122 V CB 1.318 33.151 31.823 0.017 0.000 0.999 122 V HN 0.674 nan 8.190 nan 0.000 0.472 123 I N 4.994 125.611 120.570 0.078 0.000 2.291 123 I HA 0.130 4.300 4.170 -0.000 0.000 0.292 123 I C 0.950 177.142 176.117 0.125 0.000 1.064 123 I CA 0.084 61.446 61.300 0.103 0.000 1.269 123 I CB 1.299 39.361 38.000 0.103 0.000 1.418 123 I HN 0.720 nan 8.210 nan 0.000 0.485 124 S N 5.580 121.372 115.700 0.154 0.000 4.175 124 S HA 0.634 5.104 4.470 -0.000 0.000 0.193 124 S C 0.095 174.802 174.600 0.179 0.000 1.373 124 S CA -0.424 57.929 58.200 0.255 0.000 0.908 124 S CB -0.266 63.110 63.200 0.293 0.000 1.547 124 S HN 0.750 nan 8.310 nan 0.000 0.440 125 A N 1.601 124.514 122.820 0.155 0.000 2.588 125 A HA 0.561 4.881 4.320 -0.000 0.000 0.305 125 A C -3.306 174.321 177.584 0.071 0.000 0.991 125 A CA -1.243 50.846 52.037 0.086 0.000 0.784 125 A CB -0.109 18.927 19.000 0.059 0.000 1.189 125 A HN 0.386 nan 8.150 nan 0.000 0.390 126 P HA 0.200 nan 4.420 nan 0.000 0.268 126 P C -0.025 177.285 177.300 0.017 0.000 1.189 126 P CA 0.490 63.601 63.100 0.019 0.000 0.771 126 P CB 0.610 32.312 31.700 0.004 0.000 0.822 127 S N 0.462 116.161 115.700 -0.002 0.000 2.526 127 S HA 0.272 4.742 4.470 -0.000 0.000 0.293 127 S C 0.991 175.584 174.600 -0.011 0.000 1.092 127 S CA -0.797 57.406 58.200 0.004 0.000 0.980 127 S CB 0.769 63.972 63.200 0.005 0.000 1.048 127 S HN 0.456 nan 8.310 nan 0.000 0.483 128 K N 2.213 122.612 120.400 -0.002 0.000 2.283 128 K HA -0.046 4.274 4.320 -0.000 0.000 0.202 128 K C 0.264 176.855 176.600 -0.014 0.000 1.048 128 K CA 2.000 58.282 56.287 -0.009 0.000 0.948 128 K CB -0.176 32.323 32.500 -0.001 0.000 0.742 128 K HN 0.639 nan 8.250 nan 0.000 0.458 129 D N 0.341 120.735 120.400 -0.011 0.000 2.602 129 D HA 0.165 4.805 4.640 -0.000 0.000 0.284 129 D C 0.585 176.870 176.300 -0.025 0.000 1.065 129 D CA 0.005 53.996 54.000 -0.014 0.000 0.923 129 D CB -0.283 40.516 40.800 -0.002 0.000 1.373 129 D HN 0.257 nan 8.370 nan 0.000 0.492 130 A N 1.021 123.829 122.820 -0.019 0.000 2.475 130 A HA 0.452 4.772 4.320 -0.000 0.000 0.239 130 A C -2.252 175.272 177.584 -0.100 0.000 1.087 130 A CA -0.578 51.441 52.037 -0.030 0.000 0.779 130 A CB -0.465 18.533 19.000 -0.002 0.000 1.036 130 A HN 0.083 nan 8.150 nan 0.000 0.506 131 P HA 0.313 nan 4.420 nan 0.000 0.279 131 P C -0.568 176.338 177.300 -0.657 0.000 1.239 131 P CA 0.113 62.969 63.100 -0.406 0.000 0.789 131 P CB 0.702 32.164 31.700 -0.396 0.000 0.933 132 M N 3.051 122.239 119.600 -0.687 0.000 2.300 132 M HA 0.476 4.956 4.480 -0.000 0.000 0.348 132 M C -1.003 174.874 176.300 -0.705 0.000 1.151 132 M CA -0.206 54.778 55.300 -0.526 0.000 1.046 132 M CB 0.755 33.208 32.600 -0.245 0.000 1.647 132 M HN 0.223 nan 8.290 nan 0.000 0.451 133 F N 1.754 121.682 119.950 -0.036 0.000 2.557 133 F HA 0.465 4.992 4.527 -0.000 0.000 0.316 133 F C -0.489 175.253 175.800 -0.096 0.000 1.141 133 F CA -1.027 56.932 58.000 -0.069 0.000 0.922 133 F CB 1.514 40.460 39.000 -0.091 0.000 1.194 133 F HN 0.104 nan 8.300 nan 0.000 0.443 134 V N 2.244 122.205 119.914 0.079 0.000 2.250 134 V HA 0.145 4.265 4.120 -0.000 0.000 0.268 134 V C -0.113 175.961 176.094 -0.034 0.000 1.043 134 V CA -1.048 61.248 62.300 -0.008 0.000 0.814 134 V CB 0.657 32.468 31.823 -0.020 0.000 1.072 134 V HN 0.939 nan 8.190 nan 0.000 0.451 135 C N 4.304 123.559 119.300 -0.076 0.000 1.986 135 C HA 0.271 4.731 4.460 -0.000 0.000 0.404 135 C C 1.792 176.747 174.990 -0.059 0.000 1.551 135 C CA 1.615 60.575 59.018 -0.096 0.000 1.457 135 C CB -1.489 26.178 27.740 -0.122 0.000 2.639 135 C HN 1.364 nan 8.230 nan 0.000 0.590 136 G N 2.189 110.961 108.800 -0.047 0.000 2.238 136 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.217 136 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.217 136 G C 0.294 175.184 174.900 -0.017 0.000 0.996 136 G CA 0.250 45.336 45.100 -0.023 0.000 0.632 136 G HN 0.599 nan 8.290 nan 0.000 0.503 137 V N 1.628 121.531 119.914 -0.018 0.000 3.149 137 V HA 0.225 4.345 4.120 -0.000 0.000 0.217 137 V C 1.781 177.880 176.094 0.007 0.000 1.152 137 V CA 1.425 63.721 62.300 -0.007 0.000 1.286 137 V CB -0.021 31.797 31.823 -0.009 0.000 1.179 137 V HN 0.572 nan 8.190 nan 0.000 0.509 138 N N 1.013 119.732 118.700 0.032 0.000 2.275 138 N HA -0.040 4.700 4.740 -0.000 0.000 0.236 138 N C 1.191 176.738 175.510 0.062 0.000 1.154 138 N CA 0.220 53.314 53.050 0.073 0.000 0.866 138 N CB -0.019 38.545 38.487 0.129 0.000 1.093 138 N HN 0.698 nan 8.380 nan 0.000 0.515 139 E N 1.158 121.319 120.200 -0.066 0.000 2.501 139 E HA -0.192 4.158 4.350 -0.000 0.000 0.203 139 E C -0.451 176.006 176.600 -0.238 0.000 1.072 139 E CA 0.751 56.954 56.400 -0.328 0.000 0.885 139 E CB -0.135 29.267 29.700 -0.498 0.000 0.813 139 E HN 0.276 nan 8.360 nan 0.000 0.556 140 D N 1.189 121.571 120.400 -0.030 0.000 2.149 140 D HA -0.079 4.561 4.640 -0.000 0.000 0.201 140 D C 0.746 177.073 176.300 0.045 0.000 0.972 140 D CA 0.904 54.935 54.000 0.051 0.000 0.835 140 D CB 0.042 40.871 40.800 0.047 0.000 0.966 140 D HN 0.038 nan 8.370 nan 0.000 0.476 141 K N 0.713 121.144 120.400 0.052 0.000 2.911 141 K HA 0.075 4.395 4.320 -0.000 0.000 0.239 141 K C -0.577 176.056 176.600 0.054 0.000 1.090 141 K CA -0.341 56.011 56.287 0.108 0.000 1.225 141 K CB -1.029 31.607 32.500 0.227 0.000 1.087 141 K HN 0.323 nan 8.250 nan 0.000 0.464 142 Y N 1.055 121.191 120.300 -0.274 0.000 2.330 142 Y HA 0.296 4.846 4.550 -0.000 0.000 0.336 142 Y C -0.324 175.524 175.900 -0.087 0.000 1.036 142 Y CA -1.019 56.854 58.100 -0.378 0.000 1.125 142 Y CB 1.121 39.248 38.460 -0.554 0.000 1.194 142 Y HN 0.090 nan 8.280 nan 0.000 0.469 143 T N 1.838 115.842 114.554 -0.917 0.000 2.809 143 T HA 0.271 4.621 4.350 -0.000 0.000 0.284 143 T C 0.794 174.940 174.700 -0.923 0.000 0.992 143 T CA -0.388 61.272 62.100 -0.734 0.000 0.957 143 T CB 1.379 70.072 68.868 -0.292 0.000 0.942 143 T HN 0.723 nan 8.240 nan 0.000 0.439 144 S N 2.591 117.876 115.700 -0.691 0.000 2.465 144 S HA -0.330 4.140 4.470 -0.000 0.000 0.263 144 S C 1.947 176.440 174.600 -0.178 0.000 1.135 144 S CA 2.339 60.355 58.200 -0.307 0.000 1.118 144 S CB -0.591 62.535 63.200 -0.123 0.000 0.994 144 S HN 0.998 nan 8.310 nan 0.000 0.455 145 D N 1.405 121.699 120.400 -0.176 0.000 2.084 145 D HA -0.128 4.512 4.640 -0.000 0.000 0.194 145 D C 0.752 177.029 176.300 -0.038 0.000 0.990 145 D CA 0.624 54.575 54.000 -0.083 0.000 0.826 145 D CB -0.598 40.160 40.800 -0.069 0.000 0.971 145 D HN 0.293 nan 8.370 nan 0.000 0.453 146 I N 3.110 123.650 120.570 -0.050 0.000 3.076 146 I HA -0.101 4.068 4.170 -0.000 0.000 0.287 146 I C 0.767 176.982 176.117 0.164 0.000 1.204 146 I CA 0.472 61.816 61.300 0.074 0.000 1.370 146 I CB -0.234 37.861 38.000 0.159 0.000 1.444 146 I HN 0.021 nan 8.210 nan 0.000 0.549 147 D N 5.512 125.971 120.400 0.098 0.000 2.162 147 D HA 0.030 4.670 4.640 -0.000 0.000 0.205 147 D C 0.633 176.982 176.300 0.081 0.000 0.964 147 D CA 1.166 55.208 54.000 0.070 0.000 0.847 147 D CB 0.394 41.203 40.800 0.015 0.000 0.988 147 D HN 0.360 nan 8.370 nan 0.000 0.480 148 I N 1.539 122.164 120.570 0.091 0.000 2.321 148 I HA 0.191 4.361 4.170 -0.000 0.000 0.291 148 I C 0.060 176.259 176.117 0.136 0.000 0.998 148 I CA -0.892 60.462 61.300 0.090 0.000 1.227 148 I CB 1.661 39.699 38.000 0.063 0.000 1.368 148 I HN -0.244 nan 8.210 nan 0.000 0.466 149 V N 1.941 121.947 119.914 0.152 0.000 3.007 149 V HA 0.833 4.952 4.120 -0.000 0.000 0.311 149 V C -0.367 175.796 176.094 0.116 0.000 1.120 149 V CA -0.621 61.797 62.300 0.198 0.000 0.980 149 V CB 1.770 33.847 31.823 0.424 0.000 1.033 149 V HN 0.683 nan 8.190 nan 0.000 0.429 150 S N 1.751 117.474 115.700 0.039 0.000 2.593 150 S HA 0.553 5.023 4.470 -0.000 0.000 0.297 150 S C -0.168 174.452 174.600 0.034 0.000 1.112 150 S CA -0.455 57.761 58.200 0.025 0.000 1.043 150 S CB 1.288 64.475 63.200 -0.022 0.000 1.054 150 S HN 1.099 nan 8.310 nan 0.000 0.516 151 N N 2.426 121.166 118.700 0.066 0.000 3.040 151 N HA 0.508 5.248 4.740 -0.000 0.000 0.305 151 N C 0.624 176.185 175.510 0.086 0.000 1.611 151 N CA 0.464 53.541 53.050 0.044 0.000 1.049 151 N CB -0.048 38.419 38.487 -0.032 0.000 1.342 151 N HN 0.913 nan 8.380 nan 0.000 0.497 152 A N 0.711 123.559 122.820 0.048 0.000 5.213 152 A HA -0.255 4.065 4.320 -0.000 0.000 0.347 152 A C 0.499 178.177 177.584 0.156 0.000 1.682 152 A CA 1.585 53.658 52.037 0.062 0.000 0.701 152 A CB -2.013 17.009 19.000 0.036 0.000 1.474 152 A HN 1.533 nan 8.150 nan 0.000 0.405 153 S N -3.656 112.201 115.700 0.261 0.000 2.597 153 S HA 0.407 4.877 4.470 -0.000 0.000 0.274 153 S C 0.860 175.622 174.600 0.270 0.000 1.132 153 S CA 0.342 58.684 58.200 0.237 0.000 0.835 153 S CB 0.421 63.649 63.200 0.047 0.000 1.092 153 S HN 2.480 nan 8.310 nan 0.000 0.457 154 C N 1.030 120.303 119.300 -0.045 0.000 2.392 154 C HA -0.049 4.411 4.460 -0.000 0.000 0.276 154 C C 2.339 177.387 174.990 0.096 0.000 1.212 154 C CA 2.008 61.098 59.018 0.119 0.000 1.791 154 C CB -2.344 25.461 27.740 0.107 0.000 2.063 154 C HN 0.913 nan 8.230 nan 0.000 0.481 155 T N 0.785 115.289 114.554 -0.084 0.000 2.814 155 T HA -0.053 4.297 4.350 -0.000 0.000 0.254 155 T C 1.945 176.461 174.700 -0.307 0.000 1.037 155 T CA 2.124 64.017 62.100 -0.345 0.000 1.143 155 T CB -0.735 67.984 68.868 -0.249 0.000 0.866 155 T HN 0.663 nan 8.240 nan 0.000 0.431 156 T N 2.782 117.254 114.554 -0.136 0.000 2.720 156 T HA -0.089 4.261 4.350 -0.000 0.000 0.268 156 T C 1.198 175.835 174.700 -0.105 0.000 1.037 156 T CA 0.783 62.819 62.100 -0.107 0.000 1.144 156 T CB -0.414 68.427 68.868 -0.045 0.000 0.864 156 T HN 0.301 nan 8.240 nan 0.000 0.444 157 N N 1.143 119.818 118.700 -0.041 0.000 3.059 157 N HA 0.142 4.882 4.740 -0.000 0.000 0.321 157 N C 0.547 175.998 175.510 -0.099 0.000 1.224 157 N CA 0.202 53.237 53.050 -0.024 0.000 1.197 157 N CB 0.108 38.640 38.487 0.074 0.000 1.453 157 N HN 0.486 nan 8.380 nan 0.000 0.544 158 C N -0.574 118.628 119.300 -0.164 0.000 5.129 158 C HA 0.006 4.466 4.460 -0.000 0.000 0.328 158 C C 1.750 176.642 174.990 -0.164 0.000 0.762 158 C CA -0.160 58.732 59.018 -0.210 0.000 2.243 158 C CB -0.729 26.664 27.740 -0.579 0.000 2.082 158 C HN 0.346 nan 8.230 nan 0.000 0.339 159 L N 3.184 124.287 121.223 -0.201 0.000 2.275 159 L HA 0.346 4.686 4.340 -0.000 0.000 0.215 159 L C 2.369 179.185 176.870 -0.090 0.000 1.119 159 L CA 2.772 57.531 54.840 -0.136 0.000 0.790 159 L CB -0.707 41.266 42.059 -0.143 0.000 0.919 159 L HN 0.621 nan 8.230 nan 0.000 0.443 160 A N -0.115 122.655 122.820 -0.083 0.000 1.855 160 A HA 0.046 4.366 4.320 -0.000 0.000 0.213 160 A C 0.016 177.573 177.584 -0.044 0.000 1.195 160 A CA 1.087 53.088 52.037 -0.059 0.000 0.610 160 A CB -1.765 17.204 19.000 -0.052 0.000 0.837 160 A HN 0.375 nan 8.150 nan 0.000 0.444 161 P HA -0.164 nan 4.420 nan 0.000 0.216 161 P C 1.652 178.934 177.300 -0.031 0.000 1.153 161 P CA 1.021 64.107 63.100 -0.024 0.000 0.858 161 P CB -0.045 31.651 31.700 -0.007 0.000 0.789 162 L N 0.087 121.285 121.223 -0.042 0.000 1.925 162 L HA -0.092 4.248 4.340 -0.000 0.000 0.215 162 L C 2.300 179.141 176.870 -0.048 0.000 1.082 162 L CA 2.355 57.157 54.840 -0.063 0.000 0.764 162 L CB -1.650 40.372 42.059 -0.061 0.000 0.887 162 L HN -0.095 nan 8.230 nan 0.000 0.432 163 A N -0.928 121.869 122.820 -0.038 0.000 2.104 163 A HA -0.327 3.993 4.320 -0.000 0.000 0.223 163 A C 2.380 179.979 177.584 0.024 0.000 1.164 163 A CA 2.338 54.370 52.037 -0.010 0.000 0.659 163 A CB -0.787 18.196 19.000 -0.028 0.000 0.808 163 A HN 0.630 nan 8.150 nan 0.000 0.465 164 K N -0.662 119.740 120.400 0.003 0.000 2.029 164 K HA 0.017 4.337 4.320 -0.000 0.000 0.205 164 K C 1.582 178.199 176.600 0.027 0.000 1.042 164 K CA 1.181 57.480 56.287 0.020 0.000 0.949 164 K CB -0.203 32.293 32.500 -0.007 0.000 0.740 164 K HN 0.147 nan 8.250 nan 0.000 0.442 165 V N 2.235 122.143 119.914 -0.010 0.000 2.828 165 V HA -0.225 3.895 4.120 -0.000 0.000 0.260 165 V C 2.109 178.201 176.094 -0.002 0.000 1.101 165 V CA 1.020 63.301 62.300 -0.032 0.000 1.123 165 V CB -0.529 31.260 31.823 -0.057 0.000 0.704 165 V HN 0.374 nan 8.190 nan 0.000 0.493 166 I N -0.430 120.174 120.570 0.057 0.000 2.512 166 I HA -0.032 4.138 4.170 -0.000 0.000 0.247 166 I C 2.345 178.580 176.117 0.196 0.000 1.094 166 I CA 1.534 62.953 61.300 0.198 0.000 1.427 166 I CB -1.266 36.808 38.000 0.123 0.000 1.149 166 I HN 0.366 nan 8.210 nan 0.000 0.438 167 H N 1.712 120.809 119.070 0.045 0.000 2.353 167 H HA -0.159 4.397 4.556 -0.000 0.000 0.300 167 H C 1.769 177.074 175.328 -0.039 0.000 1.090 167 H CA 2.114 58.175 56.048 0.022 0.000 1.327 167 H CB 0.177 29.940 29.762 0.002 0.000 1.383 167 H HN 0.202 nan 8.280 nan 0.000 0.508 168 D N 0.064 120.476 120.400 0.020 0.000 2.092 168 D HA -0.174 4.466 4.640 -0.000 0.000 0.193 168 D C 1.629 177.771 176.300 -0.263 0.000 0.994 168 D CA 1.101 55.053 54.000 -0.079 0.000 0.828 168 D CB -0.274 40.491 40.800 -0.057 0.000 0.963 168 D HN 0.487 nan 8.370 nan 0.000 0.450 169 N N -0.788 117.664 118.700 -0.414 0.000 2.446 169 N HA -0.028 4.712 4.740 -0.000 0.000 0.179 169 N C 0.670 175.412 175.510 -1.281 0.000 1.054 169 N CA 0.560 53.064 53.050 -0.910 0.000 0.905 169 N CB 0.344 38.077 38.487 -1.256 0.000 0.973 169 N HN 0.218 nan 8.380 nan 0.000 0.448 170 F N -1.298 118.578 119.950 -0.123 0.000 2.964 170 F HA 0.294 4.822 4.527 0.001 0.000 0.371 170 F C 0.828 176.523 175.800 -0.175 0.000 1.026 170 F CA -0.197 57.735 58.000 -0.114 0.000 1.106 170 F CB 0.054 39.012 39.000 -0.070 0.000 1.135 170 F HN -0.207 nan 8.300 nan 0.000 0.557 171 G N 3.016 111.691 108.800 -0.208 0.000 3.320 171 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.430 171 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.430 171 G C -0.402 174.468 174.900 -0.050 0.000 0.806 171 G CA -0.621 44.174 45.100 -0.509 0.000 0.746 171 G HN 0.289 nan 8.290 nan 0.000 0.414 172 I N 2.841 123.548 120.570 0.229 0.000 2.533 172 I HA 0.116 4.286 4.170 -0.000 0.000 0.284 172 I C 1.885 178.106 176.117 0.175 0.000 1.109 172 I CA -0.377 61.050 61.300 0.212 0.000 1.412 172 I CB 0.798 38.925 38.000 0.211 0.000 1.396 172 I HN 0.521 nan 8.210 nan 0.000 0.543 173 I N 5.007 125.647 120.570 0.115 0.000 2.400 173 I HA -0.067 4.103 4.170 -0.000 0.000 0.248 173 I C 0.927 177.097 176.117 0.088 0.000 1.109 173 I CA 0.952 62.310 61.300 0.097 0.000 1.425 173 I CB 0.132 38.185 38.000 0.089 0.000 1.094 173 I HN 0.763 nan 8.210 nan 0.000 0.425 174 E N -0.829 119.424 120.200 0.088 0.000 2.429 174 E HA 0.557 4.907 4.350 -0.000 0.000 0.277 174 E C -0.860 175.777 176.600 0.062 0.000 1.130 174 E CA -0.904 55.538 56.400 0.070 0.000 0.875 174 E CB 1.250 30.994 29.700 0.073 0.000 1.443 174 E HN -0.018 nan 8.360 nan 0.000 0.444 175 G N 0.159 108.984 108.800 0.043 0.000 2.384 175 G HA2 0.429 4.389 3.960 -0.000 0.000 0.300 175 G HA3 0.429 4.389 3.960 -0.000 0.000 0.300 175 G C -1.666 173.237 174.900 0.004 0.000 1.582 175 G CA -0.909 44.200 45.100 0.015 0.000 0.875 175 G HN 0.388 nan 8.290 nan 0.000 0.628 176 L N 1.573 122.792 121.223 -0.007 0.000 2.333 176 L HA 0.777 5.117 4.340 -0.000 0.000 0.269 176 L C 0.149 177.006 176.870 -0.021 0.000 1.010 176 L CA -1.022 53.815 54.840 -0.005 0.000 0.818 176 L CB 2.363 44.433 42.059 0.018 0.000 1.306 176 L HN 0.608 nan 8.230 nan 0.000 0.430 177 M N 1.583 121.170 119.600 -0.021 0.000 2.393 177 M HA 0.485 4.965 4.480 -0.000 0.000 0.316 177 M C -1.479 174.816 176.300 -0.009 0.000 1.087 177 M CA -0.069 55.215 55.300 -0.027 0.000 0.937 177 M CB 2.086 34.658 32.600 -0.046 0.000 1.668 177 M HN 0.552 nan 8.290 nan 0.000 0.438 178 T N 2.881 117.441 114.554 0.010 0.000 3.009 178 T HA 0.247 4.597 4.350 -0.000 0.000 0.346 178 T C -0.461 174.279 174.700 0.066 0.000 1.092 178 T CA -0.289 61.849 62.100 0.064 0.000 1.080 178 T CB 1.002 69.950 68.868 0.134 0.000 1.037 178 T HN 0.756 nan 8.240 nan 0.000 0.487 179 T N 2.265 116.850 114.554 0.052 0.000 2.922 179 T HA 0.577 4.927 4.350 -0.000 0.000 0.285 179 T C -0.279 174.493 174.700 0.119 0.000 1.005 179 T CA -0.439 61.693 62.100 0.053 0.000 1.061 179 T CB 0.524 69.405 68.868 0.022 0.000 1.007 179 T HN 0.288 nan 8.240 nan 0.000 0.502 180 V N 5.567 125.531 119.914 0.083 0.000 2.304 180 V HA 0.373 4.493 4.120 -0.000 0.000 0.278 180 V C 0.038 176.211 176.094 0.131 0.000 1.018 180 V CA -0.882 61.487 62.300 0.115 0.000 0.814 180 V CB 0.422 32.258 31.823 0.022 0.000 1.021 180 V HN 0.941 nan 8.190 nan 0.000 0.440 181 H N 2.478 121.585 119.070 0.061 0.000 2.496 181 H HA 0.757 5.313 4.556 -0.000 0.000 0.342 181 H C 0.162 175.501 175.328 0.018 0.000 1.170 181 H CA -0.454 55.613 56.048 0.031 0.000 1.274 181 H CB 1.789 31.588 29.762 0.061 0.000 1.538 181 H HN 0.768 nan 8.280 nan 0.000 0.542 182 A N 3.778 126.596 122.820 -0.003 0.000 2.309 182 A HA 0.271 4.591 4.320 -0.000 0.000 0.298 182 A C 0.319 177.796 177.584 -0.179 0.000 1.165 182 A CA -0.660 51.333 52.037 -0.073 0.000 0.821 182 A CB -0.205 18.762 19.000 -0.056 0.000 1.102 182 A HN 0.786 nan 8.150 nan 0.000 0.500 183 I N 1.504 122.013 120.570 -0.103 0.000 3.110 183 I HA 0.240 4.410 4.170 -0.000 0.000 0.305 183 I C 0.419 176.453 176.117 -0.139 0.000 1.232 183 I CA 1.030 62.268 61.300 -0.103 0.000 1.431 183 I CB 0.380 38.334 38.000 -0.077 0.000 1.320 183 I HN 0.797 nan 8.210 nan 0.000 0.583 184 T N 1.911 116.396 114.554 -0.116 0.000 2.669 184 T HA 0.687 5.037 4.350 -0.000 0.000 0.283 184 T C 0.690 175.356 174.700 -0.055 0.000 1.019 184 T CA -0.377 61.662 62.100 -0.103 0.000 1.039 184 T CB 1.056 69.846 68.868 -0.130 0.000 1.374 184 T HN 0.839 nan 8.240 nan 0.000 0.523 185 A N 0.482 123.279 122.820 -0.038 0.000 2.121 185 A HA 0.093 4.413 4.320 -0.000 0.000 0.218 185 A C 2.227 179.804 177.584 -0.011 0.000 1.154 185 A CA 1.866 53.892 52.037 -0.018 0.000 0.679 185 A CB -1.628 17.369 19.000 -0.004 0.000 0.795 185 A HN 1.170 nan 8.150 nan 0.000 0.458 186 T N -2.020 112.526 114.554 -0.013 0.000 3.163 186 T HA 0.042 4.392 4.350 -0.000 0.000 0.260 186 T C 0.741 175.442 174.700 0.003 0.000 1.156 186 T CA 0.525 62.624 62.100 -0.002 0.000 1.072 186 T CB -0.292 68.578 68.868 0.003 0.000 0.937 186 T HN 0.627 nan 8.240 nan 0.000 0.528 187 Q N 0.205 120.002 119.800 -0.005 0.000 2.286 187 Q HA 0.578 4.918 4.340 -0.000 0.000 0.250 187 Q C -0.485 175.516 176.000 0.001 0.000 1.021 187 Q CA -1.170 54.633 55.803 0.001 0.000 0.930 187 Q CB 1.182 29.916 28.738 -0.007 0.000 1.266 187 Q HN 0.091 nan 8.270 nan 0.000 0.491 188 K N 0.576 120.980 120.400 0.007 0.000 2.340 188 K HA 0.279 4.599 4.320 -0.000 0.000 0.244 188 K C 0.741 177.352 176.600 0.018 0.000 0.973 188 K CA -0.258 56.035 56.287 0.010 0.000 0.828 188 K CB 1.807 34.315 32.500 0.012 0.000 1.226 188 K HN 0.797 nan 8.250 nan 0.000 0.437 189 T N -2.697 111.873 114.554 0.026 0.000 2.896 189 T HA -0.011 4.339 4.350 -0.000 0.000 0.263 189 T C 1.223 175.982 174.700 0.098 0.000 1.050 189 T CA 0.503 62.632 62.100 0.047 0.000 1.140 189 T CB -0.244 68.657 68.868 0.054 0.000 0.877 189 T HN 0.420 nan 8.240 nan 0.000 0.457 190 V N -1.085 118.873 119.914 0.074 0.000 2.914 190 V HA 0.496 4.616 4.120 -0.000 0.000 0.314 190 V C -1.301 174.818 176.094 0.041 0.000 1.084 190 V CA -1.414 60.932 62.300 0.075 0.000 0.963 190 V CB 1.776 33.631 31.823 0.053 0.000 1.025 190 V HN 0.036 nan 8.190 nan 0.000 0.432 191 D N 3.146 123.567 120.400 0.035 0.000 2.659 191 D HA 0.292 4.932 4.640 -0.000 0.000 0.275 191 D C 0.426 176.719 176.300 -0.013 0.000 1.407 191 D CA 1.612 55.617 54.000 0.009 0.000 1.033 191 D CB 0.378 41.177 40.800 -0.002 0.000 1.139 191 D HN 1.061 nan 8.370 nan 0.000 0.565 192 G N 2.106 110.896 108.800 -0.017 0.000 2.816 192 G HA2 0.589 4.549 3.960 -0.000 0.000 0.288 192 G HA3 0.589 4.549 3.960 -0.000 0.000 0.288 192 G C -2.786 172.082 174.900 -0.053 0.000 1.334 192 G CA -1.183 43.898 45.100 -0.032 0.000 0.978 192 G HN 0.103 nan 8.290 nan 0.000 0.493 193 P HA 0.351 nan 4.420 nan 0.000 0.271 193 P C -0.222 177.058 177.300 -0.034 0.000 1.216 193 P CA 0.074 63.128 63.100 -0.077 0.000 0.776 193 P CB 1.533 33.197 31.700 -0.060 0.000 0.881 194 S N 0.910 116.598 115.700 -0.019 0.000 2.584 194 S HA 0.098 4.568 4.470 -0.000 0.000 0.189 194 S C 1.061 175.776 174.600 0.191 0.000 0.869 194 S CA -0.247 57.993 58.200 0.067 0.000 1.097 194 S CB -0.844 62.403 63.200 0.077 0.000 1.677 194 S HN 0.222 nan 8.310 nan 0.000 0.460 195 S N 1.429 117.234 115.700 0.176 0.000 2.448 195 S HA -0.159 4.311 4.470 -0.000 0.000 0.247 195 S C 1.555 176.349 174.600 0.322 0.000 1.033 195 S CA 1.618 60.025 58.200 0.345 0.000 1.003 195 S CB -0.113 63.210 63.200 0.205 0.000 0.786 195 S HN 0.525 nan 8.310 nan 0.000 0.495 196 K N 0.381 120.894 120.400 0.189 0.000 2.353 196 K HA 0.225 4.545 4.320 -0.000 0.000 0.195 196 K C -0.136 176.510 176.600 0.077 0.000 1.031 196 K CA 0.210 56.554 56.287 0.095 0.000 1.079 196 K CB 0.522 33.054 32.500 0.055 0.000 0.857 196 K HN 0.048 nan 8.250 nan 0.000 0.535 197 D N -1.041 119.453 120.400 0.156 0.000 2.752 197 D HA 0.058 4.698 4.640 -0.000 0.000 0.242 197 D C -0.042 176.408 176.300 0.251 0.000 1.295 197 D CA -0.359 53.718 54.000 0.128 0.000 0.846 197 D CB -0.212 40.633 40.800 0.075 0.000 1.454 197 D HN -0.199 nan 8.370 nan 0.000 0.535 198 W N 1.949 123.248 121.300 -0.002 0.000 2.274 198 W HA -0.198 4.462 4.660 -0.001 0.000 0.333 198 W C 2.240 178.762 176.519 0.005 0.000 1.290 198 W CA 1.144 58.490 57.345 0.002 0.000 1.208 198 W CB -0.959 28.502 29.460 0.002 0.000 1.155 198 W HN 0.375 nan 8.180 nan 0.000 0.462 199 R N -0.597 120.061 120.500 0.264 0.000 2.159 199 R HA -0.239 4.101 4.340 -0.000 0.000 0.249 199 R C 2.380 178.744 176.300 0.107 0.000 1.136 199 R CA 1.967 58.156 56.100 0.149 0.000 0.951 199 R CB -1.584 28.778 30.300 0.102 0.000 0.876 199 R HN 0.381 nan 8.270 nan 0.000 0.440 200 G N 0.349 109.208 108.800 0.098 0.000 2.547 200 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.221 200 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.221 200 G C 1.384 176.317 174.900 0.056 0.000 1.140 200 G CA 1.084 46.225 45.100 0.069 0.000 0.760 200 G HN 0.524 nan 8.290 nan 0.000 0.583 201 G N 0.022 108.857 108.800 0.059 0.000 2.882 201 G HA2 0.080 4.040 3.960 -0.000 0.000 0.206 201 G HA3 0.080 4.040 3.960 -0.000 0.000 0.206 201 G C 0.849 175.764 174.900 0.026 0.000 1.155 201 G CA -0.339 44.779 45.100 0.030 0.000 0.800 201 G HN 0.189 nan 8.290 nan 0.000 0.524 202 R N 0.283 120.809 120.500 0.043 0.000 2.531 202 R HA 0.409 4.749 4.340 -0.000 0.000 0.273 202 R C 0.552 176.889 176.300 0.062 0.000 1.070 202 R CA -0.578 55.552 56.100 0.049 0.000 1.112 202 R CB 0.342 30.679 30.300 0.062 0.000 1.049 202 R HN 0.059 nan 8.270 nan 0.000 0.508 203 A N 2.061 124.933 122.820 0.087 0.000 2.488 203 A HA 0.001 4.321 4.320 -0.000 0.000 0.285 203 A C 1.497 179.140 177.584 0.098 0.000 1.059 203 A CA 0.938 53.060 52.037 0.142 0.000 0.977 203 A CB -0.606 18.541 19.000 0.244 0.000 0.908 203 A HN 0.816 nan 8.150 nan 0.000 0.514 204 A N 2.805 125.646 122.820 0.035 0.000 1.933 204 A HA -0.074 4.246 4.320 -0.000 0.000 0.218 204 A C 2.342 179.854 177.584 -0.120 0.000 1.175 204 A CA 2.032 54.055 52.037 -0.024 0.000 0.628 204 A CB -0.644 18.336 19.000 -0.033 0.000 0.814 204 A HN 1.527 nan 8.150 nan 0.000 0.444 205 S N -1.648 113.892 115.700 -0.267 0.000 2.527 205 S HA 0.187 4.657 4.470 -0.000 0.000 0.222 205 S C 0.196 174.194 174.600 -1.003 0.000 0.985 205 S CA 0.191 57.969 58.200 -0.703 0.000 0.921 205 S CB -0.355 62.235 63.200 -1.017 0.000 0.772 205 S HN 0.415 nan 8.310 nan 0.000 0.529 206 F N 1.322 121.281 119.950 0.015 0.000 2.566 206 F HA 0.570 5.096 4.527 -0.001 0.000 0.352 206 F C -0.026 175.787 175.800 0.021 0.000 1.534 206 F CA -0.890 57.119 58.000 0.016 0.000 1.097 206 F CB -0.062 38.945 39.000 0.011 0.000 1.488 206 F HN -0.001 nan 8.300 nan 0.000 0.562 207 N N 0.020 118.790 118.700 0.116 0.000 3.261 207 N HA 0.590 5.330 4.740 -0.000 0.000 0.248 207 N C -1.619 173.940 175.510 0.081 0.000 1.498 207 N CA -0.682 52.429 53.050 0.103 0.000 0.884 207 N CB 1.879 40.429 38.487 0.104 0.000 1.428 207 N HN 0.054 nan 8.380 nan 0.000 0.517 208 I N 1.701 122.330 120.570 0.098 0.000 2.595 208 I HA 0.407 4.577 4.170 -0.000 0.000 0.275 208 I C -0.892 175.326 176.117 0.168 0.000 1.092 208 I CA -0.226 61.151 61.300 0.129 0.000 1.145 208 I CB 0.522 38.588 38.000 0.111 0.000 1.276 208 I HN 0.322 nan 8.210 nan 0.000 0.497 209 I N 7.119 127.777 120.570 0.146 0.000 2.291 209 I HA 0.254 4.424 4.170 -0.000 0.000 0.292 209 I C -2.215 173.958 176.117 0.092 0.000 1.064 209 I CA -1.712 59.656 61.300 0.114 0.000 1.269 209 I CB 0.392 38.440 38.000 0.080 0.000 1.418 209 I HN 0.177 nan 8.210 nan 0.000 0.485 210 P HA 0.081 nan 4.420 nan 0.000 0.274 210 P C -0.113 177.104 177.300 -0.139 0.000 1.291 210 P CA 0.219 63.214 63.100 -0.174 0.000 0.815 210 P CB 0.844 32.418 31.700 -0.210 0.000 0.897 211 S N 2.849 118.469 115.700 -0.132 0.000 2.647 211 S HA 0.680 5.150 4.470 -0.000 0.000 0.284 211 S C -0.051 174.484 174.600 -0.108 0.000 1.134 211 S CA -0.343 57.813 58.200 -0.074 0.000 1.027 211 S CB 0.510 63.701 63.200 -0.014 0.000 1.180 211 S HN 0.256 nan 8.310 nan 0.000 0.521 212 S N 0.019 115.680 115.700 -0.065 0.000 2.570 212 S HA 0.727 5.197 4.470 -0.000 0.000 0.286 212 S C -1.159 173.414 174.600 -0.044 0.000 1.099 212 S CA -0.620 57.539 58.200 -0.069 0.000 0.913 212 S CB 1.711 64.875 63.200 -0.061 0.000 1.085 212 S HN 0.759 nan 8.310 nan 0.000 0.480 213 T N 0.482 115.007 114.554 -0.050 0.000 3.483 213 T HA 0.450 4.800 4.350 -0.000 0.000 0.329 213 T C 0.632 175.305 174.700 -0.046 0.000 1.014 213 T CA -0.251 61.825 62.100 -0.040 0.000 1.056 213 T CB 0.558 69.401 68.868 -0.042 0.000 1.090 213 T HN 0.757 nan 8.240 nan 0.000 0.460 214 G N 2.230 111.006 108.800 -0.039 0.000 3.061 214 G HA2 0.320 4.280 3.960 -0.000 0.000 0.208 214 G HA3 0.320 4.280 3.960 -0.000 0.000 0.208 214 G C 1.541 176.413 174.900 -0.046 0.000 1.175 214 G CA 0.577 45.653 45.100 -0.041 0.000 0.812 214 G HN 0.974 nan 8.290 nan 0.000 0.523 215 A N 0.986 123.774 122.820 -0.053 0.000 1.917 215 A HA 0.102 4.422 4.320 -0.000 0.000 0.219 215 A C 2.742 180.284 177.584 -0.069 0.000 1.182 215 A CA 2.271 54.269 52.037 -0.065 0.000 0.633 215 A CB -0.523 18.423 19.000 -0.089 0.000 0.819 215 A HN 0.704 nan 8.150 nan 0.000 0.448 216 A N -0.588 122.193 122.820 -0.065 0.000 1.898 216 A HA -0.063 4.257 4.320 -0.000 0.000 0.214 216 A C 2.101 179.654 177.584 -0.052 0.000 1.183 216 A CA 1.698 53.698 52.037 -0.060 0.000 0.622 216 A CB -0.352 18.616 19.000 -0.053 0.000 0.824 216 A HN 0.531 nan 8.150 nan 0.000 0.444 217 K N -0.130 120.242 120.400 -0.047 0.000 2.365 217 K HA 0.099 4.419 4.320 -0.000 0.000 0.199 217 K C 1.838 178.410 176.600 -0.046 0.000 1.045 217 K CA 0.870 57.132 56.287 -0.043 0.000 0.962 217 K CB -0.209 32.268 32.500 -0.038 0.000 0.759 217 K HN 0.350 nan 8.250 nan 0.000 0.469 218 A N 0.606 123.396 122.820 -0.050 0.000 1.929 218 A HA -0.043 4.277 4.320 -0.000 0.000 0.216 218 A C 2.038 179.587 177.584 -0.058 0.000 1.176 218 A CA 1.006 53.012 52.037 -0.053 0.000 0.628 218 A CB -0.388 18.581 19.000 -0.050 0.000 0.816 218 A HN 0.140 nan 8.150 nan 0.000 0.444 219 V N 0.298 120.176 119.914 -0.060 0.000 2.688 219 V HA -0.198 3.922 4.120 -0.000 0.000 0.256 219 V C 2.504 178.559 176.094 -0.065 0.000 1.084 219 V CA 1.618 63.880 62.300 -0.063 0.000 1.103 219 V CB -1.320 30.463 31.823 -0.066 0.000 0.688 219 V HN 0.622 nan 8.190 nan 0.000 0.480 220 G N -0.697 108.066 108.800 -0.061 0.000 2.708 220 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.210 220 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.210 220 G C 1.549 176.415 174.900 -0.057 0.000 1.141 220 G CA 0.190 45.254 45.100 -0.061 0.000 0.788 220 G HN 0.388 nan 8.290 nan 0.000 0.531 221 K N -0.032 120.332 120.400 -0.060 0.000 2.313 221 K HA 0.117 4.437 4.320 -0.000 0.000 0.197 221 K C 2.362 178.926 176.600 -0.061 0.000 1.061 221 K CA 0.888 57.137 56.287 -0.065 0.000 0.980 221 K CB 0.287 32.739 32.500 -0.080 0.000 0.888 221 K HN 0.378 nan 8.250 nan 0.000 0.502 222 V N -1.987 117.895 119.914 -0.054 0.000 3.565 222 V HA 0.299 4.419 4.120 -0.000 0.000 0.260 222 V C 0.918 176.994 176.094 -0.030 0.000 1.231 222 V CA 0.163 62.446 62.300 -0.029 0.000 1.100 222 V CB 0.005 31.815 31.823 -0.022 0.000 0.807 222 V HN -0.031 nan 8.190 nan 0.000 0.454 223 L N 1.444 122.634 121.223 -0.055 0.000 2.457 223 L HA 0.423 4.763 4.340 -0.000 0.000 0.252 223 L C -1.834 174.985 176.870 -0.086 0.000 1.132 223 L CA -1.475 53.317 54.840 -0.080 0.000 0.938 223 L CB 1.925 43.917 42.059 -0.110 0.000 1.246 223 L HN 0.077 nan 8.230 nan 0.000 0.476 224 P HA -0.200 nan 4.420 nan 0.000 0.216 224 P C 0.934 178.195 177.300 -0.066 0.000 1.154 224 P CA 1.288 64.356 63.100 -0.053 0.000 0.865 224 P CB 0.382 32.063 31.700 -0.033 0.000 0.789 225 D N -0.512 119.832 120.400 -0.094 0.000 2.092 225 D HA -0.104 4.536 4.640 -0.000 0.000 0.193 225 D C 1.621 177.847 176.300 -0.123 0.000 0.994 225 D CA 1.073 55.009 54.000 -0.106 0.000 0.828 225 D CB -0.584 40.120 40.800 -0.160 0.000 0.963 225 D HN 0.190 nan 8.370 nan 0.000 0.450 226 L N 1.360 122.470 121.223 -0.189 0.000 2.786 226 L HA -0.020 4.320 4.340 -0.000 0.000 0.250 226 L C 0.982 177.805 176.870 -0.077 0.000 1.151 226 L CA -0.225 54.530 54.840 -0.141 0.000 0.910 226 L CB -0.907 41.050 42.059 -0.170 0.000 1.082 226 L HN -0.024 nan 8.230 nan 0.000 0.433 227 N N 1.477 120.139 118.700 -0.063 0.000 2.452 227 N HA -0.016 4.724 4.740 -0.000 0.000 0.266 227 N C 1.197 176.689 175.510 -0.030 0.000 1.209 227 N CA 1.216 54.240 53.050 -0.044 0.000 0.929 227 N CB 1.078 39.542 38.487 -0.038 0.000 1.063 227 N HN 0.366 nan 8.380 nan 0.000 0.472 228 G N 3.830 112.614 108.800 -0.027 0.000 2.189 228 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.267 228 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.267 228 G C 0.927 175.821 174.900 -0.010 0.000 0.975 228 G CA 0.335 45.425 45.100 -0.017 0.000 0.644 228 G HN 0.642 nan 8.290 nan 0.000 0.537 229 K N -0.545 119.848 120.400 -0.013 0.000 2.361 229 K HA 0.404 4.724 4.320 -0.000 0.000 0.194 229 K C 1.216 177.816 176.600 -0.000 0.000 1.032 229 K CA 0.400 56.688 56.287 0.001 0.000 1.048 229 K CB 0.470 32.973 32.500 0.005 0.000 0.842 229 K HN 0.520 nan 8.250 nan 0.000 0.526 230 L N -0.728 120.486 121.223 -0.015 0.000 2.279 230 L HA 0.550 4.890 4.340 -0.000 0.000 0.262 230 L C 0.167 177.024 176.870 -0.022 0.000 1.019 230 L CA -0.705 54.124 54.840 -0.019 0.000 0.823 230 L CB 2.110 44.150 42.059 -0.032 0.000 1.358 230 L HN -0.118 nan 8.230 nan 0.000 0.432 231 T N -0.757 113.783 114.554 -0.024 0.000 2.649 231 T HA 0.615 4.965 4.350 -0.000 0.000 0.287 231 T C -1.531 173.151 174.700 -0.030 0.000 1.933 231 T CA 0.190 62.274 62.100 -0.027 0.000 0.943 231 T CB 1.233 70.089 68.868 -0.020 0.000 2.078 231 T HN 1.360 nan 8.240 nan 0.000 0.455 232 G N 0.987 109.766 108.800 -0.035 0.000 2.316 232 G HA2 0.514 4.474 3.960 -0.000 0.000 0.468 232 G HA3 0.514 4.474 3.960 -0.000 0.000 0.468 232 G C -1.094 173.769 174.900 -0.061 0.000 1.523 232 G CA 0.047 45.123 45.100 -0.040 0.000 0.972 232 G HN 1.192 nan 8.290 nan 0.000 0.667 233 M N -0.094 119.456 119.600 -0.083 0.000 2.840 233 M HA 0.961 5.441 4.480 -0.000 0.000 0.283 233 M C 0.459 176.665 176.300 -0.156 0.000 1.136 233 M CA -1.386 53.834 55.300 -0.134 0.000 0.857 233 M CB 1.049 33.535 32.600 -0.190 0.000 1.644 233 M HN 1.285 nan 8.290 nan 0.000 0.520 234 S N -1.405 114.159 115.700 -0.227 0.000 2.661 234 S HA 0.879 5.349 4.470 -0.000 0.000 0.285 234 S C -2.038 172.364 174.600 -0.330 0.000 1.138 234 S CA -0.708 57.390 58.200 -0.170 0.000 0.855 234 S CB 0.925 64.103 63.200 -0.037 0.000 1.136 234 S HN 0.459 nan 8.310 nan 0.000 0.484 235 F N 1.761 121.730 119.950 0.032 0.000 2.518 235 F HA 0.561 5.089 4.527 0.002 0.000 0.323 235 F C 0.523 176.353 175.800 0.050 0.000 1.129 235 F CA -0.739 57.281 58.000 0.033 0.000 0.920 235 F CB 1.747 40.758 39.000 0.018 0.000 1.160 235 F HN 0.324 nan 8.300 nan 0.000 0.440 236 R N 3.396 124.028 120.500 0.219 0.000 2.937 236 R HA 0.312 4.652 4.340 -0.000 0.000 0.264 236 R C -0.730 175.634 176.300 0.106 0.000 1.334 236 R CA -0.404 55.780 56.100 0.140 0.000 1.516 236 R CB 0.388 30.740 30.300 0.086 0.000 1.187 236 R HN 0.542 nan 8.270 nan 0.000 0.609 237 V N 0.203 120.178 119.914 0.100 0.000 3.051 237 V HA 0.364 4.484 4.120 -0.000 0.000 0.306 237 V C -2.080 174.023 176.094 0.015 0.000 1.083 237 V CA -2.108 60.224 62.300 0.054 0.000 1.104 237 V CB 0.470 32.316 31.823 0.039 0.000 1.027 237 V HN 0.314 nan 8.190 nan 0.000 0.483 238 P HA 0.266 nan 4.420 nan 0.000 0.263 238 P C -0.030 177.238 177.300 -0.054 0.000 1.276 238 P CA 0.586 63.645 63.100 -0.068 0.000 0.986 238 P CB -0.131 31.501 31.700 -0.113 0.000 1.105 239 T N -0.883 113.643 114.554 -0.048 0.000 2.612 239 T HA 0.378 4.728 4.350 -0.000 0.000 0.296 239 T C 0.152 174.823 174.700 -0.048 0.000 1.148 239 T CA -0.333 61.748 62.100 -0.031 0.000 1.077 239 T CB 1.028 69.903 68.868 0.012 0.000 1.591 239 T HN 0.015 nan 8.240 nan 0.000 0.479 240 V N -0.728 119.166 119.914 -0.033 0.000 3.103 240 V HA 0.419 4.539 4.120 -0.000 0.000 0.229 240 V C -0.772 175.307 176.094 -0.024 0.000 1.304 240 V CA 1.148 63.419 62.300 -0.048 0.000 1.298 240 V CB 0.625 32.409 31.823 -0.065 0.000 1.093 240 V HN 1.019 nan 8.190 nan 0.000 0.489 241 D N -1.509 118.902 120.400 0.018 0.000 2.610 241 D HA 0.591 5.231 4.640 -0.000 0.000 0.271 241 D C -1.013 175.341 176.300 0.091 0.000 1.174 241 D CA 0.502 54.548 54.000 0.077 0.000 0.949 241 D CB 2.476 43.379 40.800 0.171 0.000 1.430 241 D HN 0.252 nan 8.370 nan 0.000 0.467 242 V N 0.212 120.183 119.914 0.095 0.000 3.501 242 V HA 0.002 4.122 4.120 -0.000 0.000 0.501 242 V C -0.344 175.756 176.094 0.010 0.000 0.682 242 V CA 0.603 62.954 62.300 0.085 0.000 2.051 242 V CB -1.130 30.817 31.823 0.206 0.000 2.483 242 V HN 0.675 nan 8.190 nan 0.000 0.508 243 S N 1.732 117.288 115.700 -0.239 0.000 2.880 243 S HA 0.958 5.428 4.470 -0.000 0.000 0.308 243 S C -0.708 173.659 174.600 -0.388 0.000 1.195 243 S CA -0.370 57.636 58.200 -0.323 0.000 0.866 243 S CB 2.437 65.345 63.200 -0.488 0.000 1.254 243 S HN 1.166 nan 8.310 nan 0.000 0.571 244 V N 0.963 120.716 119.914 -0.268 0.000 3.087 244 V HA 0.540 4.659 4.120 -0.000 0.000 0.306 244 V C -1.376 174.689 176.094 -0.049 0.000 1.187 244 V CA -0.652 61.437 62.300 -0.352 0.000 0.999 244 V CB 2.163 33.456 31.823 -0.884 0.000 1.049 244 V HN 0.635 nan 8.190 nan 0.000 0.431 245 V N 2.208 122.072 119.914 -0.084 0.000 2.293 245 V HA 0.317 4.437 4.120 -0.000 0.000 0.275 245 V C -0.325 175.720 176.094 -0.083 0.000 1.021 245 V CA -0.306 61.957 62.300 -0.061 0.000 0.815 245 V CB 1.340 33.117 31.823 -0.078 0.000 1.025 245 V HN 0.931 nan 8.190 nan 0.000 0.448 246 D N 4.914 125.272 120.400 -0.071 0.000 2.558 246 D HA 0.124 4.764 4.640 -0.000 0.000 0.221 246 D C -0.299 175.979 176.300 -0.036 0.000 1.143 246 D CA -0.328 53.638 54.000 -0.056 0.000 1.010 246 D CB 0.572 41.347 40.800 -0.042 0.000 1.068 246 D HN 0.328 nan 8.370 nan 0.000 0.511 247 L N 3.064 124.267 121.223 -0.034 0.000 2.281 247 L HA 0.387 4.727 4.340 -0.000 0.000 0.285 247 L C -0.447 176.380 176.870 -0.071 0.000 1.074 247 L CA 0.033 54.847 54.840 -0.044 0.000 0.817 247 L CB 1.081 43.116 42.059 -0.040 0.000 1.168 247 L HN 0.095 nan 8.230 nan 0.000 0.434 248 T N 5.172 119.665 114.554 -0.100 0.000 2.758 248 T HA 0.622 4.972 4.350 -0.000 0.000 0.285 248 T C -0.363 174.208 174.700 -0.214 0.000 0.981 248 T CA -0.307 61.669 62.100 -0.208 0.000 0.965 248 T CB 1.504 70.265 68.868 -0.177 0.000 0.927 248 T HN 0.526 nan 8.240 nan 0.000 0.448 249 V N 2.514 122.248 119.914 -0.300 0.000 3.119 249 V HA 0.874 4.994 4.120 -0.000 0.000 0.311 249 V C -1.478 174.504 176.094 -0.186 0.000 1.259 249 V CA -1.102 61.098 62.300 -0.167 0.000 1.067 249 V CB 2.388 34.166 31.823 -0.075 0.000 1.123 249 V HN 0.666 nan 8.190 nan 0.000 0.463 250 R N 2.955 123.467 120.500 0.021 0.000 2.631 250 R HA 0.375 4.715 4.340 -0.000 0.000 0.289 250 R C -0.947 175.413 176.300 0.101 0.000 1.303 250 R CA -0.585 55.606 56.100 0.152 0.000 0.989 250 R CB 0.838 31.309 30.300 0.285 0.000 1.208 250 R HN 0.786 nan 8.270 nan 0.000 0.461 251 I N 0.152 120.764 120.570 0.070 0.000 2.886 251 I HA 0.389 4.559 4.170 -0.000 0.000 0.299 251 I C 0.977 177.140 176.117 0.076 0.000 1.044 251 I CA -0.258 61.084 61.300 0.070 0.000 1.310 251 I CB 1.168 39.190 38.000 0.036 0.000 1.441 251 I HN 0.454 nan 8.210 nan 0.000 0.578 252 E N 2.853 123.099 120.200 0.077 0.000 2.011 252 E HA -0.017 4.333 4.350 -0.000 0.000 0.191 252 E C 0.599 177.241 176.600 0.070 0.000 0.980 252 E CA 1.202 57.637 56.400 0.059 0.000 0.814 252 E CB 0.051 29.765 29.700 0.024 0.000 0.775 252 E HN 0.616 nan 8.360 nan 0.000 0.454 253 K N 0.823 121.286 120.400 0.105 0.000 2.315 253 K HA 0.276 4.596 4.320 -0.000 0.000 0.291 253 K C -1.034 175.642 176.600 0.126 0.000 1.074 253 K CA -0.006 56.353 56.287 0.119 0.000 0.936 253 K CB 0.412 32.998 32.500 0.143 0.000 1.049 253 K HN 0.256 nan 8.250 nan 0.000 0.471 254 A N 3.605 126.469 122.820 0.074 0.000 2.532 254 A HA 0.205 4.525 4.320 -0.000 0.000 0.269 254 A C -0.139 177.475 177.584 0.050 0.000 1.079 254 A CA 0.496 52.561 52.037 0.047 0.000 0.800 254 A CB -0.284 18.740 19.000 0.041 0.000 1.000 254 A HN 0.720 nan 8.150 nan 0.000 0.522 255 A N 3.693 126.506 122.820 -0.012 0.000 2.353 255 A HA 0.657 4.977 4.320 -0.000 0.000 0.299 255 A C 0.416 177.943 177.584 -0.095 0.000 1.089 255 A CA 0.042 52.057 52.037 -0.037 0.000 0.736 255 A CB 0.618 19.563 19.000 -0.090 0.000 1.195 255 A HN 1.822 nan 8.150 nan 0.000 0.447 256 S N 1.991 117.685 115.700 -0.010 0.000 2.573 256 S HA 0.088 4.558 4.470 -0.000 0.000 0.277 256 S C 0.917 175.540 174.600 0.039 0.000 1.346 256 S CA 0.208 58.427 58.200 0.032 0.000 1.034 256 S CB 0.038 63.274 63.200 0.060 0.000 0.879 256 S HN 0.856 nan 8.310 nan 0.000 0.528 257 Y N 2.065 122.349 120.300 -0.027 0.000 2.139 257 Y HA -0.257 4.294 4.550 0.001 0.000 0.282 257 Y C 1.840 177.768 175.900 0.047 0.000 1.179 257 Y CA 2.629 60.730 58.100 0.002 0.000 1.161 257 Y CB -0.650 37.828 38.460 0.030 0.000 0.970 257 Y HN 0.788 nan 8.280 nan 0.000 0.511 258 D N -0.064 120.404 120.400 0.114 0.000 2.126 258 D HA -0.284 4.356 4.640 -0.000 0.000 0.190 258 D C 2.312 178.606 176.300 -0.009 0.000 1.001 258 D CA 1.748 55.784 54.000 0.060 0.000 0.841 258 D CB -0.858 39.993 40.800 0.084 0.000 0.949 258 D HN 0.478 nan 8.370 nan 0.000 0.446 259 A N 0.783 123.604 122.820 0.002 0.000 1.978 259 A HA -0.146 4.174 4.320 -0.000 0.000 0.220 259 A C 2.410 179.998 177.584 0.008 0.000 1.170 259 A CA 0.978 53.033 52.037 0.031 0.000 0.636 259 A CB -0.752 18.296 19.000 0.079 0.000 0.810 259 A HN 0.236 nan 8.150 nan 0.000 0.448 260 I N -1.005 119.459 120.570 -0.177 0.000 2.546 260 I HA -0.207 3.963 4.170 -0.000 0.000 0.255 260 I C 2.379 178.419 176.117 -0.128 0.000 1.163 260 I CA 1.215 62.370 61.300 -0.242 0.000 1.457 260 I CB -0.189 37.581 38.000 -0.384 0.000 1.092 260 I HN 0.262 nan 8.210 nan 0.000 0.434 261 K N 0.790 121.126 120.400 -0.107 0.000 2.031 261 K HA -0.092 4.228 4.320 -0.000 0.000 0.205 261 K C 2.260 178.807 176.600 -0.088 0.000 1.049 261 K CA 1.753 58.122 56.287 0.136 0.000 0.939 261 K CB -0.162 32.422 32.500 0.139 0.000 0.717 261 K HN 0.318 nan 8.250 nan 0.000 0.438 262 S N 0.572 116.222 115.700 -0.083 0.000 2.481 262 S HA -0.007 4.463 4.470 -0.000 0.000 0.231 262 S C 2.043 176.585 174.600 -0.096 0.000 0.996 262 S CA 0.723 58.851 58.200 -0.121 0.000 0.942 262 S CB -0.005 63.172 63.200 -0.038 0.000 0.768 262 S HN 0.277 nan 8.310 nan 0.000 0.520 263 A N 2.259 125.065 122.820 -0.023 0.000 1.903 263 A HA 0.265 4.585 4.320 -0.000 0.000 0.213 263 A C 2.174 179.715 177.584 -0.071 0.000 1.185 263 A CA 0.876 52.923 52.037 0.018 0.000 0.628 263 A CB -0.567 18.598 19.000 0.274 0.000 0.830 263 A HN 0.506 nan 8.150 nan 0.000 0.446 264 I N -0.194 120.296 120.570 -0.134 0.000 2.163 264 I HA -0.241 3.929 4.170 -0.000 0.000 0.240 264 I C 2.548 178.581 176.117 -0.141 0.000 1.081 264 I CA 1.878 63.075 61.300 -0.172 0.000 1.353 264 I CB -0.578 37.226 38.000 -0.326 0.000 1.054 264 I HN 0.435 nan 8.210 nan 0.000 0.407 265 K N 1.433 121.631 120.400 -0.336 0.000 1.978 265 K HA -0.200 4.120 4.320 -0.000 0.000 0.214 265 K C 2.317 178.816 176.600 -0.169 0.000 1.049 265 K CA 2.345 58.386 56.287 -0.411 0.000 0.939 265 K CB -0.107 31.908 32.500 -0.808 0.000 0.721 265 K HN 0.085 nan 8.250 nan 0.000 0.441 266 S N 0.386 115.996 115.700 -0.150 0.000 2.381 266 S HA -0.247 4.223 4.470 -0.000 0.000 0.230 266 S C 1.944 176.511 174.600 -0.056 0.000 1.052 266 S CA 1.711 59.861 58.200 -0.082 0.000 1.068 266 S CB -0.422 62.735 63.200 -0.072 0.000 0.918 266 S HN 0.595 nan 8.310 nan 0.000 0.448 267 A N 0.813 123.597 122.820 -0.060 0.000 2.178 267 A HA 0.126 4.446 4.320 -0.000 0.000 0.211 267 A C 2.157 179.732 177.584 -0.015 0.000 1.157 267 A CA 1.085 53.098 52.037 -0.040 0.000 0.780 267 A CB -0.466 18.503 19.000 -0.051 0.000 0.828 267 A HN 0.578 nan 8.150 nan 0.000 0.476 268 S N 0.118 115.814 115.700 -0.007 0.000 2.453 268 S HA -0.099 4.371 4.470 -0.000 0.000 0.231 268 S C 1.314 175.945 174.600 0.051 0.000 1.005 268 S CA 1.218 59.446 58.200 0.046 0.000 0.949 268 S CB -0.245 63.015 63.200 0.099 0.000 0.774 268 S HN 0.679 nan 8.310 nan 0.000 0.510 269 E N 0.981 121.197 120.200 0.027 0.000 2.389 269 E HA 0.255 4.605 4.350 -0.000 0.000 0.199 269 E C 1.583 178.193 176.600 0.017 0.000 0.978 269 E CA 0.232 56.650 56.400 0.030 0.000 0.912 269 E CB -0.088 29.626 29.700 0.024 0.000 0.907 269 E HN 0.583 nan 8.360 nan 0.000 0.494 270 G N 1.832 110.635 108.800 0.004 0.000 2.803 270 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.177 270 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.177 270 G C 0.562 175.464 174.900 0.002 0.000 1.629 270 G CA -0.403 44.696 45.100 -0.001 0.000 1.077 270 G HN -0.041 nan 8.290 nan 0.000 0.556 271 K N -0.309 120.089 120.400 -0.004 0.000 2.642 271 K HA 0.045 4.365 4.320 -0.000 0.000 0.194 271 K C 0.924 177.526 176.600 0.002 0.000 1.039 271 K CA 0.432 56.718 56.287 -0.001 0.000 0.947 271 K CB -0.205 32.291 32.500 -0.007 0.000 0.784 271 K HN 0.133 nan 8.250 nan 0.000 0.491 272 L N 0.172 121.399 121.223 0.007 0.000 3.267 272 L HA 0.130 4.470 4.340 -0.000 0.000 0.289 272 L C -0.066 176.822 176.870 0.029 0.000 1.260 272 L CA -0.411 54.437 54.840 0.014 0.000 1.034 272 L CB 0.524 42.590 42.059 0.011 0.000 1.413 272 L HN -0.012 nan 8.230 nan 0.000 0.594 273 K N 1.077 121.494 120.400 0.028 0.000 2.430 273 K HA 0.219 4.539 4.320 -0.000 0.000 0.280 273 K C 1.117 177.741 176.600 0.041 0.000 1.063 273 K CA 1.220 57.531 56.287 0.039 0.000 1.071 273 K CB 0.241 32.760 32.500 0.031 0.000 0.899 273 K HN 0.323 nan 8.250 nan 0.000 0.473 274 G N 3.851 112.686 108.800 0.058 0.000 2.307 274 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.210 274 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.210 274 G C 0.590 175.527 174.900 0.062 0.000 1.005 274 G CA 0.045 45.180 45.100 0.058 0.000 0.634 274 G HN 0.518 nan 8.290 nan 0.000 0.496 275 I N 0.544 121.148 120.570 0.055 0.000 2.681 275 I HA 0.379 4.549 4.170 -0.000 0.000 0.247 275 I C 1.388 177.558 176.117 0.088 0.000 1.091 275 I CA 0.526 61.858 61.300 0.053 0.000 1.442 275 I CB -0.916 37.099 38.000 0.024 0.000 1.219 275 I HN 0.101 nan 8.210 nan 0.000 0.451 276 I N 0.235 120.859 120.570 0.090 0.000 2.677 276 I HA 0.540 4.710 4.170 -0.000 0.000 0.305 276 I C 0.627 176.849 176.117 0.176 0.000 0.988 276 I CA -0.033 61.344 61.300 0.128 0.000 1.260 276 I CB 1.231 39.288 38.000 0.095 0.000 1.410 276 I HN 0.118 nan 8.210 nan 0.000 0.523 277 G N 1.839 110.790 108.800 0.252 0.000 2.798 277 G HA2 0.594 4.554 3.960 -0.000 0.000 0.286 277 G HA3 0.594 4.554 3.960 -0.000 0.000 0.286 277 G C -2.209 172.943 174.900 0.421 0.000 1.389 277 G CA -0.323 44.952 45.100 0.291 0.000 0.894 277 G HN 0.360 nan 8.290 nan 0.000 0.488 278 Y N 0.893 121.324 120.300 0.217 0.000 2.317 278 Y HA 0.455 5.005 4.550 0.000 0.000 0.329 278 Y C -0.459 175.531 175.900 0.150 0.000 1.101 278 Y CA -1.237 56.998 58.100 0.225 0.000 1.228 278 Y CB 1.436 40.015 38.460 0.199 0.000 1.123 278 Y HN 0.644 nan 8.280 nan 0.000 0.457 279 V N 2.522 122.304 119.914 -0.219 0.000 2.394 279 V HA 0.590 4.710 4.120 -0.000 0.000 0.282 279 V C 0.055 175.860 176.094 -0.481 0.000 1.031 279 V CA -0.452 61.703 62.300 -0.240 0.000 0.881 279 V CB 1.889 33.700 31.823 -0.019 0.000 0.982 279 V HN 0.859 nan 8.190 nan 0.000 0.451 280 E N 2.396 122.359 120.200 -0.395 0.000 2.789 280 E HA 0.297 4.647 4.350 -0.000 0.000 0.208 280 E C 0.155 176.665 176.600 -0.150 0.000 0.988 280 E CA -0.211 55.998 56.400 -0.318 0.000 1.092 280 E CB 0.530 30.077 29.700 -0.256 0.000 1.066 280 E HN 0.933 nan 8.360 nan 0.000 0.465 281 E N -0.166 119.953 120.200 -0.136 0.000 2.281 281 E HA 0.182 4.532 4.350 -0.000 0.000 0.257 281 E C -0.680 175.875 176.600 -0.076 0.000 0.971 281 E CA -0.841 55.501 56.400 -0.097 0.000 0.839 281 E CB 0.868 30.499 29.700 -0.115 0.000 1.238 281 E HN 0.027 nan 8.360 nan 0.000 0.412 282 D N 1.344 121.706 120.400 -0.064 0.000 3.085 282 D HA 0.158 4.798 4.640 -0.000 0.000 0.243 282 D C -0.223 176.038 176.300 -0.065 0.000 1.232 282 D CA 0.052 54.026 54.000 -0.042 0.000 0.913 282 D CB -0.306 40.475 40.800 -0.032 0.000 1.108 282 D HN 0.068 nan 8.370 nan 0.000 0.468 283 L N 0.305 121.468 121.223 -0.099 0.000 2.470 283 L HA 0.305 4.645 4.340 -0.000 0.000 0.243 283 L C 0.447 177.228 176.870 -0.148 0.000 1.227 283 L CA -0.287 54.444 54.840 -0.181 0.000 0.824 283 L CB 0.911 42.761 42.059 -0.348 0.000 1.175 283 L HN 0.052 nan 8.230 nan 0.000 0.503 284 V N -2.867 116.902 119.914 -0.241 0.000 3.188 284 V HA 0.523 4.643 4.120 -0.000 0.000 0.305 284 V C 0.668 176.542 176.094 -0.367 0.000 1.232 284 V CA -0.112 62.053 62.300 -0.224 0.000 1.043 284 V CB 1.120 32.891 31.823 -0.086 0.000 1.068 284 V HN 0.799 nan 8.190 nan 0.000 0.439 285 S N 2.035 117.527 115.700 -0.346 0.000 2.180 285 S HA -0.387 4.083 4.470 -0.000 0.000 0.422 285 S C 2.062 176.624 174.600 -0.063 0.000 1.021 285 S CA 4.866 62.962 58.200 -0.173 0.000 2.417 285 S CB -1.341 61.922 63.200 0.105 0.000 1.807 285 S HN 2.413 nan 8.310 nan 0.000 0.507 286 T N -0.026 114.506 114.554 -0.037 0.000 2.684 286 T HA -0.255 4.095 4.350 -0.000 0.000 0.267 286 T C 1.391 176.032 174.700 -0.099 0.000 1.032 286 T CA 2.095 64.171 62.100 -0.039 0.000 1.155 286 T CB -1.455 67.381 68.868 -0.054 0.000 0.857 286 T HN 0.576 nan 8.240 nan 0.000 0.457 287 D N 0.856 121.123 120.400 -0.221 0.000 2.322 287 D HA -0.084 4.556 4.640 -0.000 0.000 0.210 287 D C 1.261 177.277 176.300 -0.472 0.000 0.983 287 D CA 0.951 54.724 54.000 -0.378 0.000 0.902 287 D CB -0.380 40.092 40.800 -0.547 0.000 0.905 287 D HN 0.542 nan 8.370 nan 0.000 0.483 288 F N 0.309 120.144 119.950 -0.191 0.000 2.765 288 F HA 0.057 4.584 4.527 -0.001 0.000 0.302 288 F C 1.012 176.798 175.800 -0.022 0.000 1.111 288 F CA -0.204 57.739 58.000 -0.096 0.000 1.359 288 F CB 0.130 39.082 39.000 -0.080 0.000 1.097 288 F HN -0.326 nan 8.300 nan 0.000 0.577 289 V N 0.883 120.842 119.914 0.075 0.000 2.599 289 V HA 0.238 4.358 4.120 -0.000 0.000 0.300 289 V C 1.216 177.275 176.094 -0.058 0.000 1.034 289 V CA 0.700 63.034 62.300 0.056 0.000 1.115 289 V CB 0.102 31.939 31.823 0.024 0.000 0.934 289 V HN 0.602 nan 8.190 nan 0.000 0.485 290 G N 3.436 112.140 108.800 -0.160 0.000 2.198 290 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.257 290 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.257 290 G C -0.039 174.714 174.900 -0.245 0.000 1.042 290 G CA 0.276 45.001 45.100 -0.626 0.000 0.791 290 G HN 0.839 nan 8.290 nan 0.000 0.502 291 D N 0.525 121.024 120.400 0.165 0.000 2.427 291 D HA 0.441 5.081 4.640 -0.000 0.000 0.226 291 D C 1.701 178.284 176.300 0.473 0.000 1.076 291 D CA 0.205 54.381 54.000 0.293 0.000 0.849 291 D CB 0.786 41.755 40.800 0.282 0.000 1.052 291 D HN 0.250 nan 8.370 nan 0.000 0.515 292 S N 3.329 119.333 115.700 0.508 0.000 2.528 292 S HA -0.107 4.363 4.470 -0.000 0.000 0.244 292 S C 0.989 175.702 174.600 0.189 0.000 0.982 292 S CA 0.101 58.487 58.200 0.310 0.000 0.953 292 S CB -0.024 63.310 63.200 0.223 0.000 0.754 292 S HN 0.288 nan 8.310 nan 0.000 0.529 293 R N 1.737 122.375 120.500 0.229 0.000 2.590 293 R HA 0.359 4.699 4.340 -0.000 0.000 0.274 293 R C 1.316 177.735 176.300 0.199 0.000 1.061 293 R CA 0.394 56.609 56.100 0.192 0.000 1.081 293 R CB 0.234 30.668 30.300 0.224 0.000 0.984 293 R HN 0.193 nan 8.270 nan 0.000 0.448 294 S N -0.241 115.542 115.700 0.138 0.000 2.489 294 S HA 0.008 4.478 4.470 -0.000 0.000 0.228 294 S C 0.169 174.855 174.600 0.144 0.000 0.995 294 S CA 0.649 58.922 58.200 0.121 0.000 0.934 294 S CB 0.168 63.392 63.200 0.040 0.000 0.771 294 S HN 0.522 nan 8.310 nan 0.000 0.522 295 S N 0.483 116.285 115.700 0.170 0.000 2.428 295 S HA 0.379 4.849 4.470 -0.000 0.000 0.269 295 S C -1.455 173.288 174.600 0.239 0.000 1.026 295 S CA -0.661 57.649 58.200 0.183 0.000 1.019 295 S CB -0.100 63.146 63.200 0.077 0.000 1.191 295 S HN 0.098 nan 8.310 nan 0.000 0.429 296 I N 4.773 125.526 120.570 0.306 0.000 2.365 296 I HA 0.407 4.577 4.170 -0.000 0.000 0.291 296 I C 0.036 176.406 176.117 0.421 0.000 1.004 296 I CA -0.224 61.303 61.300 0.378 0.000 1.311 296 I CB 0.599 38.903 38.000 0.507 0.000 1.401 296 I HN 0.650 nan 8.210 nan 0.000 0.491 297 F N 5.426 125.532 119.950 0.260 0.000 2.410 297 F HA 0.213 4.740 4.527 0.001 0.000 0.348 297 F C 0.566 176.502 175.800 0.226 0.000 1.106 297 F CA -0.416 57.728 58.000 0.240 0.000 1.163 297 F CB 0.599 39.778 39.000 0.299 0.000 1.129 297 F HN 0.466 nan 8.300 nan 0.000 0.516 298 D N 5.913 126.210 120.400 -0.171 0.000 2.499 298 D HA 0.215 4.855 4.640 -0.000 0.000 0.225 298 D C 0.878 176.780 176.300 -0.663 0.000 1.124 298 D CA 0.164 54.045 54.000 -0.198 0.000 0.938 298 D CB 1.437 42.373 40.800 0.226 0.000 1.014 298 D HN 0.784 nan 8.370 nan 0.000 0.517 299 A N 4.360 126.666 122.820 -0.856 0.000 1.927 299 A HA -0.225 4.095 4.320 -0.000 0.000 0.220 299 A C 1.946 179.440 177.584 -0.150 0.000 1.185 299 A CA 1.415 53.074 52.037 -0.631 0.000 0.639 299 A CB -0.098 18.629 19.000 -0.455 0.000 0.820 299 A HN 0.521 nan 8.150 nan 0.000 0.451 300 K N -0.830 119.504 120.400 -0.110 0.000 2.365 300 K HA 0.224 4.544 4.320 -0.000 0.000 0.197 300 K C 2.164 178.779 176.600 0.025 0.000 1.042 300 K CA 0.597 56.886 56.287 0.003 0.000 0.987 300 K CB -0.103 32.390 32.500 -0.011 0.000 0.779 300 K HN 0.447 nan 8.250 nan 0.000 0.484 301 A N 1.924 124.760 122.820 0.027 0.000 1.872 301 A HA 0.035 4.355 4.320 -0.000 0.000 0.214 301 A C 1.498 179.105 177.584 0.039 0.000 1.187 301 A CA 1.088 53.158 52.037 0.056 0.000 0.614 301 A CB -0.948 18.113 19.000 0.101 0.000 0.826 301 A HN 0.325 nan 8.150 nan 0.000 0.442 302 G N -1.071 107.783 108.800 0.089 0.000 2.690 302 G HA2 0.370 4.330 3.960 -0.000 0.000 0.239 302 G HA3 0.370 4.330 3.960 -0.000 0.000 0.239 302 G C -0.384 174.472 174.900 -0.073 0.000 1.233 302 G CA 0.283 45.457 45.100 0.124 0.000 0.847 302 G HN 0.605 nan 8.290 nan 0.000 0.588 303 I N -0.330 120.167 120.570 -0.122 0.000 2.827 303 I HA 0.618 4.788 4.170 -0.000 0.000 0.298 303 I C -0.454 175.555 176.117 -0.181 0.000 1.235 303 I CA -0.981 60.172 61.300 -0.246 0.000 1.021 303 I CB 2.103 40.027 38.000 -0.127 0.000 1.259 303 I HN 0.726 nan 8.210 nan 0.000 0.427 304 A N 5.590 128.281 122.820 -0.215 0.000 2.355 304 A HA 0.565 4.885 4.320 -0.000 0.000 0.317 304 A C -0.317 177.258 177.584 -0.015 0.000 1.094 304 A CA -0.511 51.483 52.037 -0.072 0.000 0.764 304 A CB 1.653 20.635 19.000 -0.030 0.000 1.230 304 A HN 0.793 nan 8.150 nan 0.000 0.448 305 L N 1.768 123.032 121.223 0.069 0.000 2.121 305 L HA 0.259 4.599 4.340 -0.000 0.000 0.200 305 L C 0.401 177.317 176.870 0.077 0.000 1.077 305 L CA 1.988 56.886 54.840 0.096 0.000 0.766 305 L CB -0.328 41.854 42.059 0.204 0.000 0.931 305 L HN 0.933 nan 8.230 nan 0.000 0.452 306 N N -3.102 115.664 118.700 0.110 0.000 2.331 306 N HA 0.196 4.936 4.740 -0.000 0.000 0.280 306 N C -0.579 174.982 175.510 0.086 0.000 1.155 306 N CA -0.515 52.583 53.050 0.080 0.000 0.822 306 N CB 0.326 38.853 38.487 0.068 0.000 1.619 306 N HN -0.125 nan 8.380 nan 0.000 0.476 307 D N -0.201 120.234 120.400 0.057 0.000 2.436 307 D HA -0.106 4.534 4.640 -0.000 0.000 0.229 307 D C -0.195 176.126 176.300 0.035 0.000 1.011 307 D CA 1.189 55.213 54.000 0.039 0.000 1.003 307 D CB -0.354 40.465 40.800 0.031 0.000 0.857 307 D HN 0.581 nan 8.370 nan 0.000 0.514 308 N N -1.426 117.320 118.700 0.077 0.000 2.149 308 N HA 0.110 4.850 4.740 -0.000 0.000 0.229 308 N C -0.583 175.030 175.510 0.171 0.000 1.284 308 N CA -0.315 52.791 53.050 0.093 0.000 0.864 308 N CB 0.667 39.212 38.487 0.096 0.000 1.169 308 N HN 0.006 nan 8.380 nan 0.000 0.478 309 F N 3.003 122.954 119.950 0.001 0.000 2.443 309 F HA 0.508 5.035 4.527 -0.001 0.000 0.369 309 F C -0.171 175.636 175.800 0.013 0.000 1.090 309 F CA -1.238 56.767 58.000 0.008 0.000 1.129 309 F CB 0.471 39.475 39.000 0.007 0.000 1.367 309 F HN -0.212 nan 8.300 nan 0.000 0.465 310 V N 1.968 121.770 119.914 -0.187 0.000 3.166 310 V HA 0.662 4.782 4.120 -0.000 0.000 0.317 310 V C -1.097 174.877 176.094 -0.199 0.000 1.136 310 V CA -1.085 61.146 62.300 -0.116 0.000 1.035 310 V CB 2.052 33.882 31.823 0.012 0.000 1.110 310 V HN 0.573 nan 8.190 nan 0.000 0.450 311 K N 1.901 122.264 120.400 -0.062 0.000 2.616 311 K HA 0.602 4.922 4.320 -0.000 0.000 0.241 311 K C -1.445 175.214 176.600 0.100 0.000 0.961 311 K CA -0.615 55.644 56.287 -0.046 0.000 0.942 311 K CB 1.104 33.564 32.500 -0.068 0.000 1.153 311 K HN 0.829 nan 8.250 nan 0.000 0.452 312 L N 3.216 124.512 121.223 0.121 0.000 2.334 312 L HA 0.593 4.933 4.340 -0.000 0.000 0.277 312 L C -0.429 176.580 176.870 0.232 0.000 1.075 312 L CA -1.276 53.738 54.840 0.290 0.000 0.804 312 L CB 1.559 43.724 42.059 0.177 0.000 1.174 312 L HN 0.153 nan 8.230 nan 0.000 0.438 313 V N 1.985 122.090 119.914 0.318 0.000 2.483 313 V HA 0.743 4.863 4.120 -0.000 0.000 0.297 313 V C -0.188 176.013 176.094 0.178 0.000 1.027 313 V CA -0.393 61.975 62.300 0.114 0.000 0.855 313 V CB 1.631 33.439 31.823 -0.025 0.000 0.995 313 V HN 0.900 nan 8.190 nan 0.000 0.424 314 A N 4.635 127.520 122.820 0.107 0.000 2.353 314 A HA 0.788 5.108 4.320 -0.000 0.000 0.299 314 A C -1.237 176.364 177.584 0.028 0.000 1.089 314 A CA -0.551 51.598 52.037 0.187 0.000 0.736 314 A CB 0.702 19.875 19.000 0.289 0.000 1.195 314 A HN 0.728 nan 8.150 nan 0.000 0.447 315 W N 1.032 122.242 121.300 -0.150 0.000 2.161 315 W HA 0.548 5.207 4.660 -0.002 0.000 0.344 315 W C 0.039 176.532 176.519 -0.044 0.000 1.262 315 W CA 0.763 57.894 57.345 -0.356 0.000 1.270 315 W CB 0.448 29.043 29.460 -1.442 0.000 1.126 315 W HN 0.668 nan 8.180 nan 0.000 0.598 316 Y N -0.775 119.579 120.300 0.089 0.000 2.390 316 Y HA 0.198 4.748 4.550 -0.000 0.000 0.324 316 Y C -0.818 175.212 175.900 0.217 0.000 1.151 316 Y CA -1.533 56.658 58.100 0.152 0.000 1.053 316 Y CB 0.911 39.436 38.460 0.108 0.000 1.277 316 Y HN 0.389 nan 8.280 nan 0.000 0.432 317 D N 5.639 126.182 120.400 0.238 0.000 2.551 317 D HA -0.022 4.618 4.640 -0.000 0.000 0.223 317 D C 0.644 177.086 176.300 0.235 0.000 1.144 317 D CA 0.358 54.482 54.000 0.205 0.000 1.025 317 D CB 0.219 41.206 40.800 0.311 0.000 1.085 317 D HN 0.895 nan 8.370 nan 0.000 0.506 318 N N 3.945 122.722 118.700 0.128 0.000 2.122 318 N HA -0.342 4.398 4.740 -0.000 0.000 0.190 318 N C 1.080 176.743 175.510 0.255 0.000 0.966 318 N CA 1.568 54.803 53.050 0.308 0.000 0.891 318 N CB -0.562 38.161 38.487 0.394 0.000 1.065 318 N HN 0.509 nan 8.380 nan 0.000 0.704 319 E N 0.026 120.345 120.200 0.197 0.000 2.028 319 E HA -0.241 4.109 4.350 -0.000 0.000 0.217 319 E C 1.846 178.538 176.600 0.152 0.000 1.039 319 E CA 1.703 58.205 56.400 0.171 0.000 0.882 319 E CB -0.571 29.298 29.700 0.281 0.000 0.794 319 E HN 0.608 nan 8.360 nan 0.000 0.488 320 W N 1.587 122.817 121.300 -0.116 0.000 2.353 320 W HA -0.138 4.522 4.660 -0.000 0.000 0.319 320 W C 2.283 178.818 176.519 0.027 0.000 1.207 320 W CA 1.953 59.204 57.345 -0.156 0.000 1.291 320 W CB -0.896 28.363 29.460 -0.335 0.000 1.159 320 W HN 0.175 nan 8.180 nan 0.000 0.478 321 G N 0.173 109.133 108.800 0.266 0.000 2.599 321 G HA2 -0.436 3.524 3.960 -0.000 0.000 0.219 321 G HA3 -0.436 3.524 3.960 -0.000 0.000 0.219 321 G C 1.389 176.330 174.900 0.068 0.000 1.193 321 G CA 1.628 46.845 45.100 0.195 0.000 0.778 321 G HN 0.466 nan 8.290 nan 0.000 0.589 322 Y N 1.632 121.947 120.300 0.026 0.000 2.014 322 Y HA -0.221 4.328 4.550 -0.000 0.000 0.270 322 Y C 3.211 179.042 175.900 -0.116 0.000 1.145 322 Y CA 2.352 60.449 58.100 -0.006 0.000 1.106 322 Y CB -0.675 37.819 38.460 0.056 0.000 0.968 322 Y HN 0.254 nan 8.280 nan 0.000 0.484 323 S N 0.742 116.533 115.700 0.152 0.000 2.461 323 S HA -0.389 4.081 4.470 -0.000 0.000 0.266 323 S C 1.665 176.106 174.600 -0.266 0.000 1.138 323 S CA 1.803 59.960 58.200 -0.071 0.000 1.146 323 S CB -0.738 62.311 63.200 -0.252 0.000 1.042 323 S HN 0.604 nan 8.310 nan 0.000 0.448 324 N N 0.539 119.008 118.700 -0.384 0.000 2.013 324 N HA -0.082 4.658 4.740 -0.000 0.000 0.195 324 N C 1.788 177.139 175.510 -0.265 0.000 1.051 324 N CA 1.062 53.911 53.050 -0.336 0.000 0.851 324 N CB -0.456 37.840 38.487 -0.319 0.000 1.044 324 N HN 0.239 nan 8.380 nan 0.000 0.422 325 R N 1.196 121.532 120.500 -0.273 0.000 2.196 325 R HA -0.139 4.201 4.340 -0.000 0.000 0.259 325 R C 2.298 178.415 176.300 -0.306 0.000 1.154 325 R CA 0.638 56.566 56.100 -0.286 0.000 0.976 325 R CB -1.559 28.521 30.300 -0.366 0.000 0.888 325 R HN 0.183 nan 8.270 nan 0.000 0.453 326 V N 1.676 121.372 119.914 -0.363 0.000 2.215 326 V HA -0.305 3.815 4.120 -0.000 0.000 0.249 326 V C 2.537 178.509 176.094 -0.203 0.000 1.054 326 V CA 2.043 64.186 62.300 -0.261 0.000 1.012 326 V CB -0.549 31.173 31.823 -0.168 0.000 0.639 326 V HN 0.125 nan 8.190 nan 0.000 0.448 327 I N 0.336 120.788 120.570 -0.196 0.000 2.068 327 I HA -0.293 3.877 4.170 -0.000 0.000 0.238 327 I C 2.393 178.394 176.117 -0.193 0.000 1.046 327 I CA 2.227 63.412 61.300 -0.191 0.000 1.306 327 I CB -1.632 36.263 38.000 -0.175 0.000 1.023 327 I HN 0.379 nan 8.210 nan 0.000 0.399 328 D N 0.603 120.899 120.400 -0.173 0.000 2.248 328 D HA -0.256 4.384 4.640 -0.000 0.000 0.191 328 D C 2.074 178.288 176.300 -0.143 0.000 1.013 328 D CA 1.234 55.149 54.000 -0.142 0.000 0.883 328 D CB -0.469 40.252 40.800 -0.131 0.000 0.915 328 D HN 0.226 nan 8.370 nan 0.000 0.448 329 L N 0.116 121.229 121.223 -0.184 0.000 2.131 329 L HA -0.068 4.272 4.340 -0.000 0.000 0.210 329 L C 1.986 178.728 176.870 -0.213 0.000 1.092 329 L CA 1.175 55.884 54.840 -0.218 0.000 0.759 329 L CB -0.132 41.803 42.059 -0.207 0.000 0.903 329 L HN 0.096 nan 8.230 nan 0.000 0.435 330 I N -1.112 119.310 120.570 -0.248 0.000 2.233 330 I HA -0.249 3.921 4.170 -0.000 0.000 0.243 330 I C 2.387 178.308 176.117 -0.327 0.000 1.093 330 I CA 0.960 62.019 61.300 -0.402 0.000 1.380 330 I CB -0.369 37.297 38.000 -0.557 0.000 1.067 330 I HN 0.114 nan 8.210 nan 0.000 0.413 331 R N -0.381 119.987 120.500 -0.220 0.000 2.249 331 R HA -0.196 4.144 4.340 -0.000 0.000 0.230 331 R C 2.212 178.460 176.300 -0.085 0.000 1.121 331 R CA 0.995 57.008 56.100 -0.145 0.000 0.997 331 R CB -0.376 29.862 30.300 -0.103 0.000 0.867 331 R HN 0.509 nan 8.270 nan 0.000 0.465 332 H N -0.089 118.867 119.070 -0.191 0.000 2.460 332 H HA 0.183 4.739 4.556 0.000 0.000 0.297 332 H C 1.826 177.029 175.328 -0.209 0.000 1.023 332 H CA 0.622 56.569 56.048 -0.169 0.000 1.321 332 H CB 0.207 29.858 29.762 -0.186 0.000 1.455 332 H HN 0.044 nan 8.280 nan 0.000 0.539 333 M N 0.329 119.869 119.600 -0.099 0.000 2.267 333 M HA -0.116 4.364 4.480 -0.000 0.000 0.263 333 M C 2.344 178.663 176.300 0.032 0.000 1.063 333 M CA 1.554 56.630 55.300 -0.373 0.000 1.090 333 M CB -0.040 32.365 32.600 -0.324 0.000 1.392 333 M HN 0.345 nan 8.290 nan 0.000 0.422 334 A N -0.473 122.390 122.820 0.072 0.000 1.887 334 A HA -0.043 4.277 4.320 -0.000 0.000 0.212 334 A C 1.845 179.459 177.584 0.049 0.000 1.198 334 A CA 0.912 53.037 52.037 0.148 0.000 0.628 334 A CB -0.282 18.778 19.000 0.100 0.000 0.847 334 A HN 0.184 nan 8.150 nan 0.000 0.449 335 K N 0.923 121.298 120.400 -0.040 0.000 2.640 335 K HA -0.028 4.292 4.320 -0.000 0.000 0.193 335 K C 0.421 176.968 176.600 -0.088 0.000 1.036 335 K CA 1.032 57.272 56.287 -0.079 0.000 0.962 335 K CB -0.682 31.738 32.500 -0.134 0.000 0.791 335 K HN 0.774 nan 8.250 nan 0.000 0.491 336 T N 0.000 114.544 114.554 -0.017 0.000 3.816 336 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 336 T CA 0.000 62.109 62.100 0.014 0.000 1.349 336 T CB 0.000 68.877 68.868 0.015 0.000 0.612 336 T HN 0.000 nan 8.240 nan 0.000 0.658