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_O 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 4.593 3.960 1.054 0.000 0.244 2 G C 0.000 174.903 174.900 0.005 0.000 0.946 2 G CA 0.000 45.103 45.100 0.005 0.000 0.502 3 K N 0.353 120.749 120.400 -0.006 0.000 7.188 3 K HA -0.153 4.800 4.320 1.054 0.000 0.734 3 K C -0.391 176.202 176.600 -0.011 0.000 2.514 3 K CA 0.594 56.873 56.287 -0.013 0.000 1.818 3 K CB -0.396 32.104 32.500 -0.000 0.000 2.025 3 K HN 0.420 nan 8.250 nan 0.000 0.292 4 I N 4.066 124.609 120.570 -0.045 0.000 2.421 4 I HA 0.006 4.808 4.170 1.054 0.000 0.291 4 I C 0.767 176.874 176.117 -0.016 0.000 1.089 4 I CA 0.141 61.408 61.300 -0.055 0.000 1.354 4 I CB 0.233 38.104 38.000 -0.215 0.000 1.413 4 I HN 0.187 nan 8.210 nan 0.000 0.513 5 K N 7.596 128.025 120.400 0.049 0.000 2.349 5 K HA 0.324 5.277 4.320 1.054 0.000 0.289 5 K C -0.201 176.451 176.600 0.086 0.000 1.064 5 K CA -0.293 56.032 56.287 0.063 0.000 0.947 5 K CB 0.722 33.269 32.500 0.078 0.000 1.007 5 K HN 0.513 nan 8.250 nan 0.000 0.478 6 I N -1.058 119.540 120.570 0.047 0.000 2.910 6 I HA 0.652 5.455 4.170 1.054 0.000 0.310 6 I C -0.251 175.875 176.117 0.014 0.000 1.043 6 I CA -0.932 60.382 61.300 0.024 0.000 1.053 6 I CB 1.590 39.577 38.000 -0.021 0.000 1.242 6 I HN 0.525 nan 8.210 nan 0.000 0.452 7 G N 5.154 113.890 108.800 -0.108 0.000 2.574 7 G HA2 0.574 5.166 3.960 1.054 0.000 0.306 7 G HA3 0.574 5.166 3.960 1.054 0.000 0.306 7 G C -0.659 174.175 174.900 -0.110 0.000 1.334 7 G CA -0.423 44.629 45.100 -0.079 0.000 0.954 7 G HN 0.456 nan 8.290 nan 0.000 0.500 8 I N 2.788 123.453 120.570 0.159 0.000 2.396 8 I HA 0.190 4.992 4.170 1.054 0.000 0.289 8 I C -0.146 176.207 176.117 0.393 0.000 1.056 8 I CA -0.757 60.663 61.300 0.200 0.000 1.365 8 I CB 1.042 39.205 38.000 0.271 0.000 1.407 8 I HN 0.374 nan 8.210 nan 0.000 0.509 9 N N 5.379 124.285 118.700 0.343 0.000 2.417 9 N HA 0.491 5.863 4.740 1.054 0.000 0.274 9 N C -0.207 175.525 175.510 0.370 0.000 0.987 9 N CA 0.031 53.389 53.050 0.513 0.000 0.912 9 N CB 1.979 40.867 38.487 0.669 0.000 1.177 9 N HN 0.851 nan 8.380 nan 0.000 0.490 10 G N 2.969 111.997 108.800 0.379 0.000 3.436 10 G HA2 -0.197 4.395 3.960 1.054 0.000 0.685 10 G HA3 -0.197 4.395 3.960 1.054 0.000 0.685 10 G C -0.872 174.246 174.900 0.363 0.000 1.039 10 G CA -0.746 44.545 45.100 0.319 0.000 0.879 10 G HN 0.487 nan 8.290 nan 0.000 0.478 11 F N 3.963 123.996 119.950 0.139 0.000 2.753 11 F HA 0.514 5.666 4.527 1.042 0.000 0.314 11 F C 1.346 177.196 175.800 0.083 0.000 1.215 11 F CA -0.034 58.031 58.000 0.109 0.000 1.243 11 F CB 0.115 39.180 39.000 0.108 0.000 1.400 11 F HN 0.689 nan 8.300 nan 0.000 0.548 12 G N 0.825 109.666 108.800 0.068 0.000 2.735 12 G HA2 0.089 4.682 3.960 1.054 0.000 0.192 12 G HA3 0.089 4.682 3.960 1.054 0.000 0.192 12 G C 1.081 175.940 174.900 -0.069 0.000 1.547 12 G CA -0.112 45.000 45.100 0.020 0.000 1.080 12 G HN 0.253 nan 8.290 nan 0.000 0.569 13 R N -1.190 119.300 120.500 -0.016 0.000 2.051 13 R HA 0.140 5.113 4.340 1.054 0.000 0.225 13 R C 2.641 178.925 176.300 -0.026 0.000 1.155 13 R CA 0.850 56.942 56.100 -0.014 0.000 0.945 13 R CB -1.062 29.271 30.300 0.055 0.000 0.840 13 R HN 0.396 nan 8.270 nan 0.000 0.432 14 I N 0.260 120.851 120.570 0.035 0.000 2.208 14 I HA -0.150 4.652 4.170 1.054 0.000 0.245 14 I C 2.224 178.308 176.117 -0.056 0.000 1.097 14 I CA 1.935 63.253 61.300 0.030 0.000 1.363 14 I CB -0.923 37.158 38.000 0.135 0.000 1.051 14 I HN 0.392 nan 8.210 nan 0.000 0.413 15 G N 0.896 109.669 108.800 -0.045 0.000 2.469 15 G HA2 -0.290 4.303 3.960 1.054 0.000 0.219 15 G HA3 -0.290 4.303 3.960 1.054 0.000 0.219 15 G C 1.748 176.501 174.900 -0.245 0.000 1.150 15 G CA 1.194 46.254 45.100 -0.067 0.000 0.763 15 G HN 0.448 nan 8.290 nan 0.000 0.561 16 R N 0.173 120.420 120.500 -0.422 0.000 2.282 16 R HA 0.307 5.280 4.340 1.054 0.000 0.195 16 R C 2.140 178.273 176.300 -0.279 0.000 0.909 16 R CA 0.088 55.883 56.100 -0.509 0.000 1.039 16 R CB -0.574 29.168 30.300 -0.930 0.000 1.015 16 R HN 0.383 nan 8.270 nan 0.000 0.513 17 L N 1.132 122.227 121.223 -0.213 0.000 2.083 17 L HA -0.088 4.885 4.340 1.054 0.000 0.209 17 L C 2.378 179.155 176.870 -0.154 0.000 1.083 17 L CA 0.956 55.724 54.840 -0.119 0.000 0.752 17 L CB -0.361 41.670 42.059 -0.046 0.000 0.899 17 L HN -0.058 nan 8.230 nan 0.000 0.433 18 V N -0.055 119.758 119.914 -0.168 0.000 2.626 18 V HA -0.244 4.509 4.120 1.054 0.000 0.252 18 V C 2.598 178.628 176.094 -0.107 0.000 1.067 18 V CA 1.535 63.727 62.300 -0.181 0.000 1.081 18 V CB -0.535 31.189 31.823 -0.166 0.000 0.686 18 V HN 0.456 nan 8.190 nan 0.000 0.468 19 A N 0.061 122.846 122.820 -0.059 0.000 1.832 19 A HA -0.175 4.778 4.320 1.054 0.000 0.214 19 A C 2.339 179.956 177.584 0.055 0.000 1.204 19 A CA 1.507 53.573 52.037 0.049 0.000 0.606 19 A CB -0.569 18.529 19.000 0.164 0.000 0.849 19 A HN 0.416 nan 8.150 nan 0.000 0.445 20 R N -0.598 119.912 120.500 0.018 0.000 2.153 20 R HA -0.157 4.816 4.340 1.054 0.000 0.252 20 R C 1.793 178.168 176.300 0.125 0.000 1.158 20 R CA 1.670 57.747 56.100 -0.039 0.000 0.975 20 R CB -0.589 29.665 30.300 -0.078 0.000 0.871 20 R HN 0.411 nan 8.270 nan 0.000 0.450 21 V N 0.017 119.923 119.914 -0.013 0.000 3.129 21 V HA -0.073 4.680 4.120 1.054 0.000 0.259 21 V C 1.983 178.056 176.094 -0.035 0.000 1.116 21 V CA 1.326 63.572 62.300 -0.091 0.000 1.127 21 V CB 0.039 31.650 31.823 -0.354 0.000 0.742 21 V HN 0.360 nan 8.190 nan 0.000 0.474 22 A N 1.318 124.133 122.820 -0.008 0.000 1.849 22 A HA 0.129 5.082 4.320 1.054 0.000 0.214 22 A C 1.423 179.048 177.584 0.068 0.000 1.269 22 A CA 0.619 52.657 52.037 0.003 0.000 0.605 22 A CB -0.604 18.393 19.000 -0.005 0.000 0.937 22 A HN 0.564 nan 8.150 nan 0.000 0.461 23 L N -2.136 119.149 121.223 0.102 0.000 2.597 23 L HA 0.396 5.369 4.340 1.054 0.000 0.261 23 L C 0.087 177.156 176.870 0.330 0.000 1.389 23 L CA 0.530 55.476 54.840 0.176 0.000 1.203 23 L CB -0.378 41.766 42.059 0.141 0.000 1.401 23 L HN 0.497 nan 8.230 nan 0.000 0.443 24 Q N 0.821 120.758 119.800 0.228 0.000 1.892 24 Q HA 0.083 5.055 4.340 1.054 0.000 0.158 24 Q C -0.677 175.400 176.000 0.128 0.000 0.611 24 Q CA 0.468 56.408 55.803 0.228 0.000 0.916 24 Q CB -0.551 28.373 28.738 0.310 0.000 1.327 24 Q HN 0.877 nan 8.270 nan 0.000 0.327 25 S N -1.882 113.871 115.700 0.088 0.000 2.806 25 S HA 0.767 5.869 4.470 1.054 0.000 0.306 25 S C 0.333 174.953 174.600 0.032 0.000 1.167 25 S CA -0.498 57.727 58.200 0.043 0.000 0.847 25 S CB 1.342 64.548 63.200 0.010 0.000 1.216 25 S HN 0.052 nan 8.310 nan 0.000 0.532 26 E N 0.449 120.655 120.200 0.010 0.000 2.332 26 E HA 0.095 5.078 4.350 1.054 0.000 0.202 26 E C 0.088 176.682 176.600 -0.009 0.000 0.877 26 E CA 0.911 57.314 56.400 0.005 0.000 0.979 26 E CB -0.167 29.534 29.700 0.001 0.000 0.969 26 E HN 0.853 nan 8.360 nan 0.000 0.495 27 D N 0.478 120.863 120.400 -0.026 0.000 2.369 27 D HA 0.104 5.377 4.640 1.054 0.000 0.211 27 D C 0.430 176.694 176.300 -0.060 0.000 1.077 27 D CA -0.090 53.884 54.000 -0.044 0.000 0.842 27 D CB 0.970 41.734 40.800 -0.060 0.000 0.947 27 D HN -0.100 nan 8.370 nan 0.000 0.509 28 V N -0.439 119.446 119.914 -0.047 0.000 3.114 28 V HA 0.532 5.285 4.120 1.054 0.000 0.308 28 V C -2.056 174.026 176.094 -0.019 0.000 1.168 28 V CA -0.835 61.432 62.300 -0.055 0.000 1.015 28 V CB 2.532 34.303 31.823 -0.086 0.000 1.050 28 V HN 0.116 nan 8.190 nan 0.000 0.433 29 E N 4.099 124.292 120.200 -0.012 0.000 2.307 29 E HA 0.317 5.300 4.350 1.054 0.000 0.280 29 E C -2.158 174.452 176.600 0.017 0.000 0.900 29 E CA -0.781 55.626 56.400 0.011 0.000 0.790 29 E CB 1.946 31.657 29.700 0.019 0.000 1.261 29 E HN 0.682 nan 8.360 nan 0.000 0.405 30 L N 5.941 127.175 121.223 0.018 0.000 2.360 30 L HA 0.203 5.176 4.340 1.054 0.000 0.276 30 L C 0.314 177.198 176.870 0.022 0.000 1.121 30 L CA 0.484 55.339 54.840 0.025 0.000 0.845 30 L CB 1.280 43.351 42.059 0.020 0.000 1.143 30 L HN 0.545 nan 8.230 nan 0.000 0.452 31 V N 2.086 122.028 119.914 0.048 0.000 3.548 31 V HA 0.828 5.581 4.120 1.054 0.000 0.279 31 V C 0.363 176.472 176.094 0.025 0.000 1.446 31 V CA 0.412 62.734 62.300 0.038 0.000 1.023 31 V CB -0.328 31.535 31.823 0.068 0.000 0.820 31 V HN 1.012 nan 8.190 nan 0.000 0.438 32 A N 0.527 123.393 122.820 0.077 0.000 2.582 32 A HA 0.756 5.709 4.320 1.054 0.000 0.297 32 A C -1.079 176.614 177.584 0.182 0.000 1.059 32 A CA 0.061 52.124 52.037 0.043 0.000 0.705 32 A CB 1.682 20.757 19.000 0.125 0.000 1.279 32 A HN 1.490 nan 8.150 nan 0.000 0.404 33 V N -0.335 119.592 119.914 0.022 0.000 2.709 33 V HA 0.922 5.675 4.120 1.054 0.000 0.308 33 V C -0.892 175.236 176.094 0.056 0.000 1.062 33 V CA -0.762 61.596 62.300 0.097 0.000 0.901 33 V CB 1.872 33.589 31.823 -0.178 0.000 1.003 33 V HN 1.217 nan 8.190 nan 0.000 0.425 34 N N 2.265 121.112 118.700 0.245 0.000 2.540 34 N HA 0.465 5.837 4.740 1.054 0.000 0.275 34 N C -1.721 173.933 175.510 0.240 0.000 1.053 34 N CA -0.214 52.959 53.050 0.204 0.000 0.876 34 N CB 1.852 40.444 38.487 0.175 0.000 1.284 34 N HN 1.000 nan 8.380 nan 0.000 0.518 35 D N 4.587 125.104 120.400 0.195 0.000 2.323 35 D HA 0.261 5.533 4.640 1.054 0.000 0.242 35 D C -2.136 174.333 176.300 0.282 0.000 1.347 35 D CA -1.532 52.636 54.000 0.278 0.000 0.988 35 D CB 2.028 43.012 40.800 0.308 0.000 1.314 35 D HN 0.288 nan 8.370 nan 0.000 0.564 36 P HA -0.053 nan 4.420 nan 0.000 0.222 36 P C 0.714 178.080 177.300 0.112 0.000 1.142 36 P CA 0.919 64.124 63.100 0.175 0.000 0.788 36 P CB -0.071 31.708 31.700 0.132 0.000 0.767 37 F N -1.577 118.448 119.950 0.125 0.000 2.692 37 F HA 0.242 5.406 4.527 1.060 0.000 0.303 37 F C 0.843 176.760 175.800 0.195 0.000 1.114 37 F CA -0.073 58.009 58.000 0.137 0.000 1.361 37 F CB 0.041 39.128 39.000 0.145 0.000 1.063 37 F HN -0.214 nan 8.300 nan 0.000 0.550 38 I N 0.091 120.863 120.570 0.337 0.000 2.503 38 I HA 0.105 4.908 4.170 1.054 0.000 0.282 38 I C 0.271 176.524 176.117 0.225 0.000 1.059 38 I CA -0.640 60.884 61.300 0.372 0.000 1.081 38 I CB 1.549 39.756 38.000 0.344 0.000 1.210 38 I HN -0.155 nan 8.210 nan 0.000 0.450 39 T N 1.923 116.605 114.554 0.213 0.000 2.855 39 T HA 0.064 5.046 4.350 1.054 0.000 0.314 39 T C 1.298 176.069 174.700 0.119 0.000 1.077 39 T CA 0.281 62.450 62.100 0.115 0.000 1.095 39 T CB 1.040 69.954 68.868 0.077 0.000 0.987 39 T HN 0.649 nan 8.240 nan 0.000 0.546 40 T N 2.532 117.110 114.554 0.040 0.000 2.746 40 T HA -0.129 4.853 4.350 1.054 0.000 0.267 40 T C 1.486 176.224 174.700 0.062 0.000 1.039 40 T CA 1.953 64.055 62.100 0.004 0.000 1.142 40 T CB -0.745 68.101 68.868 -0.037 0.000 0.866 40 T HN 0.949 nan 8.240 nan 0.000 0.444 41 D N -0.226 120.222 120.400 0.079 0.000 2.354 41 D HA -0.162 5.111 4.640 1.054 0.000 0.216 41 D C 1.573 177.996 176.300 0.204 0.000 0.970 41 D CA 0.807 54.868 54.000 0.102 0.000 0.905 41 D CB -0.301 40.536 40.800 0.062 0.000 0.903 41 D HN 0.472 nan 8.370 nan 0.000 0.508 42 Y N -0.058 120.287 120.300 0.076 0.000 2.464 42 Y HA 0.317 5.499 4.550 1.052 0.000 0.288 42 Y C 2.045 178.077 175.900 0.220 0.000 1.133 42 Y CA 0.065 58.255 58.100 0.149 0.000 1.223 42 Y CB -0.277 38.258 38.460 0.125 0.000 1.187 42 Y HN -0.075 nan 8.280 nan 0.000 0.539 43 M N 0.117 119.812 119.600 0.157 0.000 2.195 43 M HA -0.220 4.893 4.480 1.054 0.000 0.260 43 M C 2.070 178.449 176.300 0.132 0.000 1.066 43 M CA 2.385 57.721 55.300 0.059 0.000 1.089 43 M CB -0.201 32.323 32.600 -0.127 0.000 1.377 43 M HN 0.509 nan 8.290 nan 0.000 0.411 44 T N -1.935 112.690 114.554 0.118 0.000 2.668 44 T HA -0.240 4.742 4.350 1.054 0.000 0.258 44 T C 1.673 176.492 174.700 0.197 0.000 1.051 44 T CA 1.422 63.609 62.100 0.145 0.000 1.155 44 T CB -1.226 67.710 68.868 0.112 0.000 0.864 44 T HN 0.579 nan 8.240 nan 0.000 0.413 45 Y N 1.932 122.261 120.300 0.048 0.000 2.096 45 Y HA -0.263 4.919 4.550 1.053 0.000 0.278 45 Y C 2.505 178.390 175.900 -0.025 0.000 1.192 45 Y CA 2.181 60.261 58.100 -0.033 0.000 1.143 45 Y CB -0.474 37.978 38.460 -0.013 0.000 0.963 45 Y HN 0.148 nan 8.280 nan 0.000 0.505 46 M N -1.001 118.491 119.600 -0.181 0.000 2.084 46 M HA -0.239 4.874 4.480 1.054 0.000 0.259 46 M C 2.257 178.482 176.300 -0.125 0.000 1.072 46 M CA 2.271 57.404 55.300 -0.280 0.000 1.107 46 M CB -1.202 31.282 32.600 -0.193 0.000 1.299 46 M HN 0.484 nan 8.290 nan 0.000 0.413 47 F N 1.218 121.134 119.950 -0.056 0.000 2.120 47 F HA -0.270 4.887 4.527 1.050 0.000 0.300 47 F C 2.560 178.332 175.800 -0.047 0.000 1.095 47 F CA 2.017 59.976 58.000 -0.068 0.000 1.249 47 F CB -0.356 38.662 39.000 0.030 0.000 0.995 47 F HN 0.054 nan 8.300 nan 0.000 0.480 48 K N -0.628 119.927 120.400 0.259 0.000 2.002 48 K HA -0.167 4.786 4.320 1.054 0.000 0.209 48 K C -0.054 176.784 176.600 0.396 0.000 1.048 48 K CA 1.186 57.707 56.287 0.389 0.000 0.930 48 K CB -0.380 32.411 32.500 0.486 0.000 0.714 48 K HN 0.333 nan 8.250 nan 0.000 0.438 49 Y N 0.491 120.675 120.300 -0.195 0.000 2.360 49 Y HA 0.253 5.435 4.550 1.053 0.000 0.337 49 Y C -0.387 175.383 175.900 -0.216 0.000 1.039 49 Y CA -1.352 56.629 58.100 -0.199 0.000 1.109 49 Y CB 1.623 39.932 38.460 -0.251 0.000 1.201 49 Y HN 0.058 nan 8.280 nan 0.000 0.458 50 D N 0.954 121.340 120.400 -0.023 0.000 2.947 50 D HA 0.124 5.397 4.640 1.054 0.000 0.224 50 D C 0.003 176.274 176.300 -0.048 0.000 1.230 50 D CA -0.241 53.736 54.000 -0.039 0.000 0.871 50 D CB 2.554 43.336 40.800 -0.030 0.000 1.671 50 D HN 0.562 nan 8.370 nan 0.000 0.507 51 T N 1.356 115.889 114.554 -0.035 0.000 2.867 51 T HA -0.047 4.936 4.350 1.054 0.000 0.268 51 T C 1.720 176.349 174.700 -0.118 0.000 1.057 51 T CA 0.900 62.971 62.100 -0.049 0.000 1.136 51 T CB 0.361 69.217 68.868 -0.020 0.000 0.874 51 T HN 0.259 nan 8.240 nan 0.000 0.466 52 V N 0.053 119.856 119.914 -0.185 0.000 3.263 52 V HA 0.084 4.837 4.120 1.054 0.000 0.248 52 V C 1.277 176.942 176.094 -0.715 0.000 1.145 52 V CA 0.663 62.706 62.300 -0.429 0.000 1.107 52 V CB -0.147 31.375 31.823 -0.502 0.000 0.797 52 V HN 0.528 nan 8.190 nan 0.000 0.467 53 H N -0.115 118.858 119.070 -0.162 0.000 2.567 53 H HA 0.467 5.656 4.556 1.055 0.000 0.267 53 H C 1.231 176.443 175.328 -0.194 0.000 1.148 53 H CA 0.627 56.533 56.048 -0.236 0.000 1.031 53 H CB 0.570 30.145 29.762 -0.311 0.000 1.691 53 H HN 0.413 nan 8.280 nan 0.000 0.588 54 G N 1.669 110.405 108.800 -0.106 0.000 2.641 54 G HA2 -0.317 4.276 3.960 1.054 0.000 0.254 54 G HA3 -0.317 4.276 3.960 1.054 0.000 0.254 54 G C -0.133 174.697 174.900 -0.116 0.000 1.315 54 G CA -0.263 44.768 45.100 -0.116 0.000 0.907 54 G HN 0.473 nan 8.290 nan 0.000 0.572 55 Q N -0.019 119.688 119.800 -0.154 0.000 2.267 55 Q HA 0.276 5.249 4.340 1.054 0.000 0.255 55 Q C 1.387 177.425 176.000 0.063 0.000 0.923 55 Q CA -0.443 55.264 55.803 -0.159 0.000 0.925 55 Q CB 0.444 29.001 28.738 -0.303 0.000 1.195 55 Q HN 0.664 nan 8.270 nan 0.000 0.417 56 W N 4.138 125.415 121.300 -0.037 0.000 1.967 56 W HA -0.271 5.025 4.660 1.061 0.000 0.305 56 W C 0.084 176.756 176.519 0.255 0.000 1.093 56 W CA 1.337 58.715 57.345 0.055 0.000 1.030 56 W CB 0.043 29.613 29.460 0.183 0.000 1.123 56 W HN 0.700 nan 8.180 nan 0.000 0.491 57 K N 0.881 121.244 120.400 -0.062 0.000 4.405 57 K HA -0.249 4.703 4.320 1.054 0.000 0.287 57 K C -0.916 175.457 176.600 -0.379 0.000 0.905 57 K CA 1.293 57.472 56.287 -0.180 0.000 0.867 57 K CB -1.754 30.710 32.500 -0.061 0.000 1.652 57 K HN 0.521 nan 8.250 nan 0.000 0.435 58 H N -1.983 116.555 119.070 -0.888 0.000 3.233 58 H HA 0.217 5.406 4.556 1.056 0.000 0.252 58 H C 0.367 175.579 175.328 -0.194 0.000 1.175 58 H CA 0.365 56.041 56.048 -0.621 0.000 1.018 58 H CB 0.842 30.012 29.762 -0.988 0.000 2.006 58 H HN 0.372 nan 8.280 nan 0.000 0.714 59 S N -1.681 114.071 115.700 0.087 0.000 2.132 59 S HA 0.091 5.194 4.470 1.054 0.000 0.218 59 S C -0.405 174.335 174.600 0.234 0.000 0.862 59 S CA 0.140 58.483 58.200 0.238 0.000 1.672 59 S CB 0.467 63.920 63.200 0.422 0.000 1.219 59 S HN 0.231 nan 8.310 nan 0.000 0.560 60 D N 0.089 120.648 120.400 0.266 0.000 10.737 60 D HA -0.093 5.180 4.640 1.054 0.000 0.342 60 D C -1.500 174.952 176.300 0.253 0.000 3.138 60 D CA 0.739 54.875 54.000 0.227 0.000 2.684 60 D CB -0.734 40.148 40.800 0.136 0.000 1.221 60 D HN 0.535 nan 8.370 nan 0.000 0.944 61 I N 1.796 122.495 120.570 0.214 0.000 2.521 61 I HA 0.329 5.131 4.170 1.054 0.000 0.277 61 I C -0.535 175.641 176.117 0.099 0.000 1.054 61 I CA -0.353 61.037 61.300 0.150 0.000 1.117 61 I CB 1.399 39.511 38.000 0.186 0.000 1.217 61 I HN 0.356 nan 8.210 nan 0.000 0.469 62 K N 5.376 125.812 120.400 0.061 0.000 2.463 62 K HA 0.759 5.711 4.320 1.054 0.000 0.255 62 K C -0.950 175.660 176.600 0.016 0.000 0.942 62 K CA -0.824 55.490 56.287 0.044 0.000 0.814 62 K CB 2.070 34.597 32.500 0.045 0.000 1.122 62 K HN 0.190 nan 8.250 nan 0.000 0.425 63 I N 3.226 123.803 120.570 0.012 0.000 2.598 63 I HA 0.006 4.809 4.170 1.054 0.000 0.284 63 I C 1.373 177.485 176.117 -0.008 0.000 1.140 63 I CA 0.181 61.476 61.300 -0.008 0.000 1.420 63 I CB 0.300 38.298 38.000 -0.003 0.000 1.387 63 I HN 0.692 nan 8.210 nan 0.000 0.553 64 K N 3.603 123.990 120.400 -0.021 0.000 2.019 64 K HA -0.025 4.928 4.320 1.054 0.000 0.209 64 K C 0.122 176.711 176.600 -0.017 0.000 1.032 64 K CA 1.483 57.760 56.287 -0.017 0.000 0.947 64 K CB 0.073 32.560 32.500 -0.023 0.000 0.757 64 K HN 0.897 nan 8.250 nan 0.000 0.444 65 D N -0.598 119.786 120.400 -0.027 0.000 2.739 65 D HA 0.043 5.316 4.640 1.054 0.000 0.335 65 D C -0.972 175.311 176.300 -0.029 0.000 1.216 65 D CA -0.471 53.516 54.000 -0.023 0.000 0.808 65 D CB 0.631 41.420 40.800 -0.018 0.000 1.121 65 D HN 0.137 nan 8.370 nan 0.000 0.499 66 S N 1.206 116.890 115.700 -0.028 0.000 3.244 66 S HA -0.344 4.759 4.470 1.054 0.000 0.291 66 S C 0.620 175.196 174.600 -0.040 0.000 0.833 66 S CA 0.829 59.012 58.200 -0.029 0.000 1.348 66 S CB -1.186 62.004 63.200 -0.017 0.000 0.910 66 S HN 0.769 nan 8.310 nan 0.000 0.461 67 K N -1.445 118.915 120.400 -0.066 0.000 1.372 67 K HA -0.038 4.915 4.320 1.054 0.000 0.094 67 K C 0.582 177.094 176.600 -0.147 0.000 2.226 67 K CA 0.633 56.865 56.287 -0.092 0.000 0.933 67 K CB -0.795 31.675 32.500 -0.050 0.000 2.473 67 K HN 0.486 nan 8.250 nan 0.000 0.332 68 T N 0.048 114.527 114.554 -0.126 0.000 2.638 68 T HA 0.399 5.382 4.350 1.054 0.000 0.169 68 T C -0.811 173.802 174.700 -0.144 0.000 0.790 68 T CA 0.318 62.334 62.100 -0.139 0.000 1.151 68 T CB 0.475 69.289 68.868 -0.089 0.000 2.581 68 T HN 0.082 nan 8.240 nan 0.000 0.391 69 L N 1.248 122.410 121.223 -0.103 0.000 1.290 69 L HA 0.065 5.038 4.340 1.054 0.000 0.679 69 L C -1.000 175.820 176.870 -0.084 0.000 1.242 69 L CA -0.250 54.529 54.840 -0.101 0.000 1.403 69 L CB -1.215 40.750 42.059 -0.156 0.000 2.268 69 L HN 0.401 nan 8.230 nan 0.000 1.019 70 L N 4.168 125.362 121.223 -0.047 0.000 2.652 70 L HA 0.144 5.116 4.340 1.054 0.000 0.284 70 L C 0.534 177.395 176.870 -0.015 0.000 1.204 70 L CA 0.590 55.415 54.840 -0.025 0.000 1.105 70 L CB -0.149 41.907 42.059 -0.004 0.000 1.393 70 L HN 0.541 nan 8.230 nan 0.000 0.452 71 L N 6.141 127.342 121.223 -0.037 0.000 2.869 71 L HA 0.188 5.161 4.340 1.054 0.000 0.240 71 L C 1.110 178.017 176.870 0.060 0.000 1.448 71 L CA 0.900 55.724 54.840 -0.027 0.000 1.158 71 L CB -1.946 40.052 42.059 -0.102 0.000 1.497 71 L HN 0.916 nan 8.230 nan 0.000 0.447 72 G N 2.215 111.059 108.800 0.074 0.000 2.434 72 G HA2 -0.276 4.317 3.960 1.054 0.000 0.224 72 G HA3 -0.276 4.317 3.960 1.054 0.000 0.224 72 G C 0.638 175.582 174.900 0.074 0.000 0.807 72 G CA 0.612 45.769 45.100 0.094 0.000 1.113 72 G HN 0.734 nan 8.290 nan 0.000 0.327 73 E N -0.692 119.538 120.200 0.050 0.000 4.030 73 E HA -0.229 4.754 4.350 1.054 0.000 0.184 73 E C 1.167 177.785 176.600 0.030 0.000 1.169 73 E CA 1.791 58.215 56.400 0.039 0.000 2.421 73 E CB -0.921 28.807 29.700 0.047 0.000 1.757 73 E HN 0.804 nan 8.360 nan 0.000 0.445 74 K N 2.699 123.119 120.400 0.034 0.000 2.237 74 K HA 0.268 5.221 4.320 1.054 0.000 0.270 74 K C -2.414 174.186 176.600 0.001 0.000 1.015 74 K CA -1.235 55.065 56.287 0.020 0.000 0.949 74 K CB 0.755 33.272 32.500 0.028 0.000 0.976 74 K HN 0.104 nan 8.250 nan 0.000 0.472 75 P HA 0.236 nan 4.420 nan 0.000 0.285 75 P C -1.038 176.231 177.300 -0.051 0.000 1.269 75 P CA -0.571 62.510 63.100 -0.032 0.000 0.844 75 P CB 1.320 33.005 31.700 -0.026 0.000 1.094 76 V N 1.256 121.116 119.914 -0.089 0.000 2.555 76 V HA 0.140 4.893 4.120 1.054 0.000 0.283 76 V C 0.197 176.178 176.094 -0.189 0.000 1.020 76 V CA -0.454 61.775 62.300 -0.119 0.000 0.883 76 V CB 1.226 32.965 31.823 -0.141 0.000 1.030 76 V HN 0.524 nan 8.190 nan 0.000 0.448 77 T N 4.008 118.425 114.554 -0.228 0.000 2.934 77 T HA 0.267 5.250 4.350 1.054 0.000 0.306 77 T C 0.094 174.427 174.700 -0.611 0.000 1.042 77 T CA 0.299 62.143 62.100 -0.427 0.000 1.145 77 T CB 0.984 69.528 68.868 -0.540 0.000 0.982 77 T HN 0.352 nan 8.240 nan 0.000 0.544 78 V N 5.051 124.604 119.914 -0.601 0.000 2.384 78 V HA 0.508 5.260 4.120 1.054 0.000 0.287 78 V C -0.599 175.198 176.094 -0.494 0.000 1.020 78 V CA -0.706 61.294 62.300 -0.500 0.000 0.850 78 V CB 0.676 32.322 31.823 -0.295 0.000 0.987 78 V HN 0.668 nan 8.190 nan 0.000 0.436 79 F N 1.881 121.756 119.950 -0.126 0.000 2.541 79 F HA 0.791 5.947 4.527 1.048 0.000 0.331 79 F C 1.032 176.778 175.800 -0.090 0.000 1.057 79 F CA -1.347 56.571 58.000 -0.137 0.000 0.975 79 F CB 1.954 40.813 39.000 -0.234 0.000 1.246 79 F HN 0.461 nan 8.300 nan 0.000 0.484 80 G N 1.239 110.131 108.800 0.154 0.000 4.803 80 G HA2 0.431 5.024 3.960 1.054 0.000 0.266 80 G HA3 0.431 5.024 3.960 1.054 0.000 0.266 80 G C -0.807 174.114 174.900 0.034 0.000 1.111 80 G CA -0.105 45.043 45.100 0.079 0.000 0.874 80 G HN 0.383 nan 8.290 nan 0.000 0.555 81 I N 0.851 121.418 120.570 -0.006 0.000 2.312 81 I HA 0.313 5.116 4.170 1.054 0.000 0.291 81 I C 1.580 177.689 176.117 -0.014 0.000 1.031 81 I CA -0.674 60.576 61.300 -0.082 0.000 1.293 81 I CB 1.411 39.257 38.000 -0.256 0.000 1.403 81 I HN 0.058 nan 8.210 nan 0.000 0.484 82 R N 3.715 124.232 120.500 0.028 0.000 2.056 82 R HA 0.008 4.981 4.340 1.054 0.000 0.227 82 R C 0.399 176.746 176.300 0.079 0.000 1.149 82 R CA 0.908 57.076 56.100 0.114 0.000 0.937 82 R CB -0.301 30.080 30.300 0.135 0.000 0.835 82 R HN 0.636 nan 8.270 nan 0.000 0.430 83 N N 1.912 120.619 118.700 0.011 0.000 2.447 83 N HA -0.021 5.352 4.740 1.054 0.000 0.263 83 N C -2.077 173.330 175.510 -0.171 0.000 1.226 83 N CA -0.985 52.038 53.050 -0.045 0.000 0.906 83 N CB 1.034 39.494 38.487 -0.045 0.000 1.060 83 N HN -0.018 nan 8.380 nan 0.000 0.468 84 P HA -0.122 nan 4.420 nan 0.000 0.223 84 P C 0.649 177.728 177.300 -0.369 0.000 1.151 84 P CA 0.901 63.713 63.100 -0.480 0.000 0.787 84 P CB 0.269 31.558 31.700 -0.685 0.000 0.788 85 D N -0.612 119.649 120.400 -0.232 0.000 2.277 85 D HA -0.100 5.172 4.640 1.054 0.000 0.208 85 D C 1.573 177.777 176.300 -0.160 0.000 0.962 85 D CA 0.907 54.815 54.000 -0.153 0.000 0.865 85 D CB 0.082 40.824 40.800 -0.096 0.000 0.939 85 D HN 0.202 nan 8.370 nan 0.000 0.510 86 E N -0.116 119.968 120.200 -0.193 0.000 2.102 86 E HA 0.051 5.034 4.350 1.054 0.000 0.190 86 E C 0.757 177.159 176.600 -0.329 0.000 0.971 86 E CA -0.107 56.167 56.400 -0.210 0.000 0.821 86 E CB 0.356 29.953 29.700 -0.172 0.000 0.777 86 E HN 0.292 nan 8.360 nan 0.000 0.460 87 I N 4.457 124.763 120.570 -0.439 0.000 2.996 87 I HA -0.102 4.701 4.170 1.054 0.000 0.310 87 I C -2.011 173.642 176.117 -0.774 0.000 1.225 87 I CA -0.491 60.353 61.300 -0.761 0.000 1.442 87 I CB -0.104 37.322 38.000 -0.956 0.000 1.334 87 I HN -0.081 nan 8.210 nan 0.000 0.550 88 P HA 0.090 nan 4.420 nan 0.000 0.227 88 P C 0.005 177.055 177.300 -0.416 0.000 1.815 88 P CA -0.342 62.440 63.100 -0.530 0.000 1.134 88 P CB 0.099 31.526 31.700 -0.454 0.000 1.795 89 W N 2.588 123.827 121.300 -0.102 0.000 2.378 89 W HA -0.119 5.152 4.660 1.017 0.000 0.313 89 W C 2.573 179.128 176.519 0.060 0.000 1.197 89 W CA 1.114 58.485 57.345 0.043 0.000 1.304 89 W CB -1.169 28.333 29.460 0.070 0.000 1.148 89 W HN 0.236 nan 8.180 nan 0.000 0.494 90 A N 0.775 123.754 122.820 0.265 0.000 1.869 90 A HA -0.306 4.647 4.320 1.054 0.000 0.218 90 A C 1.887 179.548 177.584 0.129 0.000 1.203 90 A CA 2.236 54.369 52.037 0.160 0.000 0.638 90 A CB -1.025 18.033 19.000 0.097 0.000 0.831 90 A HN 0.246 nan 8.150 nan 0.000 0.450 91 E N -0.326 119.926 120.200 0.086 0.000 2.147 91 E HA -0.238 4.745 4.350 1.054 0.000 0.199 91 E C 2.282 178.955 176.600 0.121 0.000 1.005 91 E CA 1.506 57.951 56.400 0.074 0.000 0.810 91 E CB -0.664 29.054 29.700 0.031 0.000 0.736 91 E HN 0.636 nan 8.360 nan 0.000 0.460 92 A N -0.141 122.796 122.820 0.195 0.000 1.855 92 A HA 0.229 5.182 4.320 1.054 0.000 0.213 92 A C 1.376 179.067 177.584 0.178 0.000 1.195 92 A CA 1.557 53.731 52.037 0.228 0.000 0.610 92 A CB -0.088 19.144 19.000 0.386 0.000 0.837 92 A HN 0.314 nan 8.150 nan 0.000 0.444 93 G N -1.974 106.952 108.800 0.209 0.000 2.459 93 G HA2 0.507 5.100 3.960 1.054 0.000 0.273 93 G HA3 0.507 5.100 3.960 1.054 0.000 0.273 93 G C -0.446 174.563 174.900 0.182 0.000 1.070 93 G CA -0.158 45.040 45.100 0.162 0.000 1.287 93 G HN 1.594 nan 8.290 nan 0.000 0.642 94 A N 1.318 124.260 122.820 0.202 0.000 2.569 94 A HA 0.798 5.750 4.320 1.054 0.000 0.282 94 A C 0.612 178.240 177.584 0.075 0.000 1.165 94 A CA 0.585 52.715 52.037 0.154 0.000 0.747 94 A CB 1.162 20.288 19.000 0.210 0.000 1.215 94 A HN 0.691 nan 8.150 nan 0.000 0.431 95 E N 1.736 121.990 120.200 0.090 0.000 2.028 95 E HA -0.092 4.891 4.350 1.054 0.000 0.191 95 E C -0.502 176.034 176.600 -0.107 0.000 0.988 95 E CA 1.365 57.781 56.400 0.028 0.000 0.799 95 E CB -0.022 29.766 29.700 0.147 0.000 0.755 95 E HN 0.694 nan 8.360 nan 0.000 0.447 96 Y N -0.344 119.895 120.300 -0.102 0.000 2.387 96 Y HA 0.420 5.599 4.550 1.049 0.000 0.336 96 Y C -0.526 175.213 175.900 -0.269 0.000 1.067 96 Y CA -0.980 57.027 58.100 -0.155 0.000 1.114 96 Y CB 1.978 40.366 38.460 -0.121 0.000 1.208 96 Y HN -0.235 nan 8.280 nan 0.000 0.458 97 V N 4.212 123.981 119.914 -0.240 0.000 2.376 97 V HA 0.292 5.045 4.120 1.054 0.000 0.287 97 V C -0.458 175.433 176.094 -0.338 0.000 1.015 97 V CA -1.083 60.930 62.300 -0.479 0.000 0.834 97 V CB 1.300 32.575 31.823 -0.914 0.000 1.001 97 V HN 0.554 nan 8.190 nan 0.000 0.428 98 V N 4.417 124.194 119.914 -0.228 0.000 2.655 98 V HA 0.171 4.923 4.120 1.054 0.000 0.300 98 V C 0.685 176.693 176.094 -0.143 0.000 1.044 98 V CA -0.210 62.002 62.300 -0.146 0.000 1.095 98 V CB 0.868 32.635 31.823 -0.095 0.000 0.952 98 V HN 0.794 nan 8.190 nan 0.000 0.485 99 E N 3.112 123.251 120.200 -0.102 0.000 2.127 99 E HA 0.157 5.140 4.350 1.054 0.000 0.262 99 E C 0.409 177.045 176.600 0.061 0.000 1.144 99 E CA -0.028 56.348 56.400 -0.039 0.000 1.144 99 E CB 0.729 30.411 29.700 -0.029 0.000 1.297 99 E HN 0.765 nan 8.360 nan 0.000 0.469 100 S N -0.518 115.235 115.700 0.088 0.000 2.489 100 S HA 0.061 5.164 4.470 1.054 0.000 0.237 100 S C 1.141 175.830 174.600 0.148 0.000 1.220 100 S CA -0.271 57.995 58.200 0.110 0.000 1.231 100 S CB 0.076 63.321 63.200 0.075 0.000 0.900 100 S HN 0.307 nan 8.310 nan 0.000 0.492 101 T N -2.588 112.076 114.554 0.183 0.000 3.000 101 T HA 0.454 5.437 4.350 1.054 0.000 0.248 101 T C 1.686 176.450 174.700 0.105 0.000 1.034 101 T CA 0.944 63.157 62.100 0.189 0.000 1.060 101 T CB -0.365 68.695 68.868 0.321 0.000 0.983 101 T HN 1.286 nan 8.240 nan 0.000 0.482 102 G N 0.922 109.783 108.800 0.102 0.000 2.176 102 G HA2 -0.264 4.328 3.960 1.054 0.000 0.253 102 G HA3 -0.264 4.328 3.960 1.054 0.000 0.253 102 G C 0.634 175.496 174.900 -0.064 0.000 0.979 102 G CA 0.551 45.667 45.100 0.027 0.000 0.641 102 G HN 1.579 nan 8.290 nan 0.000 0.530 103 V N -3.580 116.227 119.914 -0.178 0.000 3.070 103 V HA 0.752 5.505 4.120 1.054 0.000 0.345 103 V C 0.066 175.686 176.094 -0.790 0.000 1.403 103 V CA -0.529 61.481 62.300 -0.482 0.000 1.155 103 V CB -0.631 30.793 31.823 -0.665 0.000 1.140 103 V HN 0.400 nan 8.190 nan 0.000 0.505 104 F N 0.804 120.793 119.950 0.066 0.000 2.766 104 F HA 0.384 5.000 4.527 0.149 0.000 0.355 104 F C 1.355 177.189 175.800 0.057 0.000 1.434 104 F CA 0.002 58.047 58.000 0.075 0.000 1.139 104 F CB 0.906 39.977 39.000 0.119 0.000 1.816 104 F HN 0.097 nan 8.300 nan 0.000 0.600 105 T N -4.347 110.290 114.554 0.138 0.000 3.054 105 T HA 0.048 5.030 4.350 1.054 0.000 0.259 105 T C 0.375 175.126 174.700 0.086 0.000 1.092 105 T CA 0.140 62.296 62.100 0.094 0.000 1.121 105 T CB -0.041 68.852 68.868 0.042 0.000 0.912 105 T HN 0.045 nan 8.240 nan 0.000 0.489 106 D N 2.341 122.801 120.400 0.100 0.000 2.383 106 D HA 0.084 5.357 4.640 1.054 0.000 0.252 106 D C 1.063 177.418 176.300 0.090 0.000 1.166 106 D CA -0.074 53.974 54.000 0.081 0.000 0.879 106 D CB 1.443 42.292 40.800 0.082 0.000 1.164 106 D HN 0.291 nan 8.370 nan 0.000 0.462 107 K N 2.187 122.624 120.400 0.061 0.000 2.304 107 K HA -0.238 4.715 4.320 1.054 0.000 0.204 107 K C 0.833 177.471 176.600 0.065 0.000 1.044 107 K CA 1.399 57.720 56.287 0.056 0.000 0.932 107 K CB 0.354 32.877 32.500 0.037 0.000 0.735 107 K HN 0.330 nan 8.250 nan 0.000 0.468 108 E N 0.477 120.720 120.200 0.073 0.000 2.057 108 E HA -0.066 4.917 4.350 1.054 0.000 0.190 108 E C 1.687 178.344 176.600 0.096 0.000 0.969 108 E CA 0.871 57.314 56.400 0.071 0.000 0.812 108 E CB -0.170 29.568 29.700 0.063 0.000 0.777 108 E HN 0.291 nan 8.360 nan 0.000 0.455 109 K N 0.930 121.421 120.400 0.150 0.000 2.442 109 K HA 0.001 4.953 4.320 1.054 0.000 0.198 109 K C 1.560 178.269 176.600 0.182 0.000 1.044 109 K CA 0.922 57.353 56.287 0.239 0.000 0.948 109 K CB 0.052 32.829 32.500 0.462 0.000 0.762 109 K HN 0.038 nan 8.250 nan 0.000 0.472 110 A N 0.007 122.927 122.820 0.166 0.000 2.343 110 A HA 0.330 5.283 4.320 1.054 0.000 0.223 110 A C 1.779 179.436 177.584 0.121 0.000 1.214 110 A CA 0.344 52.471 52.037 0.151 0.000 0.900 110 A CB 0.299 19.377 19.000 0.129 0.000 0.942 110 A HN 0.203 nan 8.150 nan 0.000 0.507 111 A N -0.476 122.400 122.820 0.092 0.000 2.195 111 A HA 0.524 5.477 4.320 1.054 0.000 0.210 111 A C 1.949 179.574 177.584 0.068 0.000 1.165 111 A CA 0.922 53.002 52.037 0.072 0.000 0.806 111 A CB -0.423 18.607 19.000 0.050 0.000 0.847 111 A HN 0.882 nan 8.150 nan 0.000 0.482 112 A N -1.050 121.795 122.820 0.042 0.000 2.259 112 A HA -0.118 4.835 4.320 1.054 0.000 0.212 112 A C 1.637 179.199 177.584 -0.038 0.000 1.178 112 A CA 0.960 52.978 52.037 -0.032 0.000 0.734 112 A CB -0.916 18.008 19.000 -0.127 0.000 0.774 112 A HN 0.676 nan 8.150 nan 0.000 0.481 113 H N -0.914 118.163 119.070 0.012 0.000 2.535 113 H HA 0.055 5.201 4.556 0.983 0.000 0.273 113 H C 1.508 176.879 175.328 0.072 0.000 0.983 113 H CA 0.509 56.611 56.048 0.090 0.000 1.238 113 H CB 0.233 29.977 29.762 -0.031 0.000 1.412 113 H HN 0.321 nan 8.280 nan 0.000 0.562 114 L N 0.984 122.275 121.223 0.113 0.000 2.005 114 L HA -0.146 4.827 4.340 1.054 0.000 0.207 114 L C 2.220 179.128 176.870 0.064 0.000 1.072 114 L CA 1.371 56.247 54.840 0.061 0.000 0.744 114 L CB -0.839 41.237 42.059 0.029 0.000 0.895 114 L HN 0.105 nan 8.230 nan 0.000 0.433 115 K N 0.550 120.974 120.400 0.040 0.000 1.998 115 K HA -0.220 4.733 4.320 1.054 0.000 0.228 115 K C 2.042 178.658 176.600 0.027 0.000 1.053 115 K CA 1.763 58.059 56.287 0.015 0.000 0.988 115 K CB -1.505 30.986 32.500 -0.016 0.000 0.735 115 K HN 0.368 nan 8.250 nan 0.000 0.448 116 G N -1.186 107.635 108.800 0.035 0.000 2.597 116 G HA2 -0.220 4.373 3.960 1.054 0.000 0.222 116 G HA3 -0.220 4.373 3.960 1.054 0.000 0.222 116 G C 1.125 176.080 174.900 0.092 0.000 1.135 116 G CA 1.865 46.981 45.100 0.026 0.000 0.759 116 G HN 0.637 nan 8.290 nan 0.000 0.595 117 G N -2.126 106.767 108.800 0.155 0.000 2.902 117 G HA2 0.337 4.929 3.960 1.054 0.000 0.215 117 G HA3 0.337 4.929 3.960 1.054 0.000 0.215 117 G C 0.382 175.353 174.900 0.118 0.000 0.976 117 G CA 0.366 45.539 45.100 0.122 0.000 0.794 117 G HN 1.324 nan 8.290 nan 0.000 0.557 118 A N 0.693 123.601 122.820 0.147 0.000 2.548 118 A HA 0.561 5.513 4.320 1.054 0.000 0.247 118 A C 1.321 178.868 177.584 -0.062 0.000 1.067 118 A CA 1.468 53.496 52.037 -0.013 0.000 0.757 118 A CB 0.528 19.428 19.000 -0.165 0.000 0.996 118 A HN 0.276 nan 8.150 nan 0.000 0.504 119 K N 1.128 121.454 120.400 -0.123 0.000 1.991 119 K HA 0.016 4.969 4.320 1.054 0.000 0.207 119 K C 0.247 176.701 176.600 -0.243 0.000 1.045 119 K CA 1.504 57.690 56.287 -0.169 0.000 0.937 119 K CB 0.051 32.423 32.500 -0.213 0.000 0.720 119 K HN 0.626 nan 8.250 nan 0.000 0.438 120 K N 0.143 120.294 120.400 -0.416 0.000 2.316 120 K HA 0.413 5.366 4.320 1.054 0.000 0.251 120 K C -1.352 175.089 176.600 -0.266 0.000 0.934 120 K CA -0.772 55.273 56.287 -0.404 0.000 0.802 120 K CB 2.425 34.437 32.500 -0.814 0.000 1.171 120 K HN -0.212 nan 8.250 nan 0.000 0.426 121 V N 2.473 122.299 119.914 -0.148 0.000 2.482 121 V HA 0.253 5.006 4.120 1.054 0.000 0.295 121 V C -0.550 175.498 176.094 -0.077 0.000 1.026 121 V CA -0.991 61.215 62.300 -0.157 0.000 0.856 121 V CB 2.057 33.757 31.823 -0.205 0.000 1.001 121 V HN 0.419 nan 8.190 nan 0.000 0.424 122 V N 6.515 126.393 119.914 -0.061 0.000 2.348 122 V HA 0.396 5.148 4.120 1.054 0.000 0.270 122 V C 0.273 176.344 176.094 -0.039 0.000 1.037 122 V CA -0.344 61.943 62.300 -0.023 0.000 0.872 122 V CB 1.228 33.038 31.823 -0.021 0.000 1.002 122 V HN 0.681 nan 8.190 nan 0.000 0.464 123 I N 4.652 125.222 120.570 -0.001 0.000 2.505 123 I HA 0.068 4.871 4.170 1.054 0.000 0.287 123 I C 1.193 177.346 176.117 0.059 0.000 1.104 123 I CA 0.366 61.681 61.300 0.025 0.000 1.387 123 I CB 0.972 39.002 38.000 0.049 0.000 1.404 123 I HN 0.724 nan 8.210 nan 0.000 0.528 124 S N 5.436 121.179 115.700 0.071 0.000 2.994 124 S HA 0.637 5.740 4.470 1.054 0.000 0.247 124 S C 0.061 174.836 174.600 0.292 0.000 1.323 124 S CA -0.313 57.979 58.200 0.154 0.000 1.246 124 S CB -0.241 62.992 63.200 0.055 0.000 0.994 124 S HN 0.777 nan 8.310 nan 0.000 0.484 125 A N 0.964 123.898 122.820 0.191 0.000 2.597 125 A HA 0.751 5.703 4.320 1.054 0.000 0.292 125 A C -3.251 174.362 177.584 0.049 0.000 1.057 125 A CA -1.520 50.578 52.037 0.102 0.000 0.674 125 A CB 0.133 19.177 19.000 0.074 0.000 1.278 125 A HN 0.339 nan 8.150 nan 0.000 0.416 126 P HA 0.262 nan 4.420 nan 0.000 0.271 126 P C -0.254 177.045 177.300 -0.001 0.000 1.228 126 P CA 0.354 63.445 63.100 -0.015 0.000 0.797 126 P CB 0.462 32.139 31.700 -0.038 0.000 0.914 127 S N -0.445 115.248 115.700 -0.012 0.000 2.547 127 S HA 0.212 5.314 4.470 1.054 0.000 0.281 127 S C 0.701 175.292 174.600 -0.015 0.000 1.118 127 S CA -0.713 57.485 58.200 -0.004 0.000 0.947 127 S CB 1.474 64.674 63.200 -0.001 0.000 1.053 127 S HN 0.374 nan 8.310 nan 0.000 0.482 128 K N 0.922 121.319 120.400 -0.005 0.000 2.365 128 K HA 0.042 4.995 4.320 1.054 0.000 0.199 128 K C 0.014 176.606 176.600 -0.012 0.000 1.045 128 K CA 1.313 57.594 56.287 -0.010 0.000 0.962 128 K CB -0.115 32.384 32.500 -0.003 0.000 0.759 128 K HN 0.509 nan 8.250 nan 0.000 0.469 129 D N -0.537 119.858 120.400 -0.008 0.000 3.629 129 D HA 0.231 5.504 4.640 1.054 0.000 0.306 129 D C -1.141 175.153 176.300 -0.010 0.000 1.431 129 D CA -0.501 53.492 54.000 -0.011 0.000 0.748 129 D CB -0.085 40.715 40.800 -0.001 0.000 1.315 129 D HN 0.203 nan 8.370 nan 0.000 0.667 130 A N 0.639 123.446 122.820 -0.021 0.000 2.398 130 A HA 0.734 5.686 4.320 1.054 0.000 0.301 130 A C -2.890 174.650 177.584 -0.072 0.000 1.041 130 A CA -1.743 50.282 52.037 -0.020 0.000 0.711 130 A CB 1.507 20.511 19.000 0.007 0.000 1.240 130 A HN -0.006 nan 8.150 nan 0.000 0.420 131 P HA 0.021 nan 4.420 nan 0.000 0.253 131 P C -0.455 176.610 177.300 -0.391 0.000 1.159 131 P CA 1.086 64.014 63.100 -0.286 0.000 0.779 131 P CB -0.074 31.489 31.700 -0.229 0.000 0.745 132 M N 4.303 123.664 119.600 -0.398 0.000 2.105 132 M HA 0.288 5.401 4.480 1.054 0.000 0.350 132 M C -0.418 175.645 176.300 -0.395 0.000 1.308 132 M CA 0.124 55.258 55.300 -0.277 0.000 1.108 132 M CB 0.186 32.691 32.600 -0.158 0.000 1.622 132 M HN 0.158 nan 8.290 nan 0.000 0.468 133 F N 2.995 122.920 119.950 -0.042 0.000 2.403 133 F HA 0.409 5.566 4.527 1.049 0.000 0.355 133 F C -0.289 175.464 175.800 -0.078 0.000 1.119 133 F CA -0.875 57.078 58.000 -0.079 0.000 1.007 133 F CB 1.157 40.068 39.000 -0.147 0.000 1.194 133 F HN 0.129 nan 8.300 nan 0.000 0.443 134 V N 3.463 123.447 119.914 0.117 0.000 2.318 134 V HA 0.139 4.891 4.120 1.054 0.000 0.271 134 V C -0.018 176.090 176.094 0.023 0.000 1.030 134 V CA -1.033 61.296 62.300 0.048 0.000 0.844 134 V CB 0.627 32.457 31.823 0.011 0.000 1.015 134 V HN 0.836 nan 8.190 nan 0.000 0.460 135 C N 4.782 124.078 119.300 -0.006 0.000 2.437 135 C HA 0.361 5.454 4.460 1.054 0.000 0.399 135 C C 1.721 176.701 174.990 -0.016 0.000 1.478 135 C CA 0.946 59.944 59.018 -0.034 0.000 1.538 135 C CB -1.268 26.446 27.740 -0.043 0.000 2.506 135 C HN 1.367 nan 8.230 nan 0.000 0.603 136 G N 2.153 110.946 108.800 -0.011 0.000 2.176 136 G HA2 -0.188 4.405 3.960 1.054 0.000 0.253 136 G HA3 -0.188 4.405 3.960 1.054 0.000 0.253 136 G C 0.206 175.107 174.900 0.001 0.000 0.979 136 G CA 0.348 45.446 45.100 -0.003 0.000 0.641 136 G HN 0.719 nan 8.290 nan 0.000 0.530 137 V N -0.014 119.906 119.914 0.010 0.000 3.279 137 V HA 0.246 4.999 4.120 1.054 0.000 0.213 137 V C 1.469 177.588 176.094 0.041 0.000 1.335 137 V CA 1.294 63.603 62.300 0.016 0.000 1.317 137 V CB 0.384 32.210 31.823 0.004 0.000 1.209 137 V HN 0.600 nan 8.190 nan 0.000 0.525 138 N N 0.461 119.205 118.700 0.073 0.000 2.184 138 N HA -0.021 5.351 4.740 1.054 0.000 0.234 138 N C 1.169 176.833 175.510 0.256 0.000 1.282 138 N CA 0.464 53.598 53.050 0.139 0.000 0.877 138 N CB 0.344 38.900 38.487 0.114 0.000 1.184 138 N HN 0.573 nan 8.380 nan 0.000 0.510 139 E N 0.998 121.250 120.200 0.086 0.000 2.418 139 E HA -0.140 4.842 4.350 1.054 0.000 0.197 139 E C 0.157 176.575 176.600 -0.303 0.000 1.026 139 E CA 0.681 56.938 56.400 -0.237 0.000 0.862 139 E CB -0.067 29.393 29.700 -0.399 0.000 0.799 139 E HN 0.123 nan 8.360 nan 0.000 0.518 140 D N 1.407 121.810 120.400 0.005 0.000 2.097 140 D HA -0.061 5.212 4.640 1.054 0.000 0.197 140 D C 0.697 177.085 176.300 0.147 0.000 0.984 140 D CA 0.891 54.964 54.000 0.122 0.000 0.826 140 D CB 0.009 40.870 40.800 0.101 0.000 0.973 140 D HN 0.039 nan 8.370 nan 0.000 0.460 141 K N 1.025 121.537 120.400 0.186 0.000 3.387 141 K HA -0.038 4.915 4.320 1.054 0.000 0.300 141 K C -0.225 176.621 176.600 0.409 0.000 0.980 141 K CA -0.095 56.339 56.287 0.246 0.000 1.098 141 K CB -1.078 31.558 32.500 0.227 0.000 1.227 141 K HN 0.281 nan 8.250 nan 0.000 0.367 142 Y N 0.103 120.439 120.300 0.061 0.000 2.509 142 Y HA 0.347 5.530 4.550 1.054 0.000 0.341 142 Y C -0.075 175.847 175.900 0.036 0.000 1.038 142 Y CA -1.039 57.024 58.100 -0.062 0.000 1.089 142 Y CB 1.436 39.500 38.460 -0.660 0.000 1.241 142 Y HN 0.143 nan 8.280 nan 0.000 0.468 143 T N 0.318 114.395 114.554 -0.795 0.000 2.907 143 T HA 0.395 5.377 4.350 1.054 0.000 0.292 143 T C 0.446 174.531 174.700 -1.026 0.000 1.043 143 T CA -0.389 61.323 62.100 -0.647 0.000 1.003 143 T CB 1.484 70.202 68.868 -0.251 0.000 1.084 143 T HN 0.624 nan 8.240 nan 0.000 0.483 144 S N 1.952 117.336 115.700 -0.527 0.000 2.398 144 S HA -0.200 4.902 4.470 1.054 0.000 0.220 144 S C 1.839 176.323 174.600 -0.192 0.000 1.038 144 S CA 1.989 60.011 58.200 -0.297 0.000 1.080 144 S CB -0.790 62.339 63.200 -0.119 0.000 1.039 144 S HN 1.023 nan 8.310 nan 0.000 0.419 145 D N 1.632 121.954 120.400 -0.129 0.000 2.315 145 D HA -0.197 5.076 4.640 1.054 0.000 0.198 145 D C 0.522 176.808 176.300 -0.024 0.000 1.010 145 D CA 0.755 54.718 54.000 -0.062 0.000 0.911 145 D CB -0.916 39.853 40.800 -0.052 0.000 0.897 145 D HN 0.255 nan 8.370 nan 0.000 0.455 146 I N 1.365 121.918 120.570 -0.028 0.000 2.710 146 I HA -0.044 4.759 4.170 1.054 0.000 0.286 146 I C 0.866 177.077 176.117 0.155 0.000 1.181 146 I CA 0.545 61.916 61.300 0.119 0.000 1.430 146 I CB 0.575 38.772 38.000 0.328 0.000 1.367 146 I HN 0.006 nan 8.210 nan 0.000 0.577 147 D N 5.299 125.769 120.400 0.117 0.000 2.525 147 D HA 0.296 5.568 4.640 1.054 0.000 0.231 147 D C 0.088 176.422 176.300 0.056 0.000 1.216 147 D CA 0.420 54.456 54.000 0.060 0.000 0.813 147 D CB 1.377 42.183 40.800 0.010 0.000 1.108 147 D HN 0.345 nan 8.370 nan 0.000 0.524 148 I N 1.964 122.592 120.570 0.097 0.000 2.497 148 I HA 0.200 5.002 4.170 1.054 0.000 0.284 148 I C -0.586 175.600 176.117 0.115 0.000 1.060 148 I CA -1.000 60.346 61.300 0.076 0.000 1.071 148 I CB 2.314 40.345 38.000 0.052 0.000 1.216 148 I HN -0.311 nan 8.210 nan 0.000 0.442 149 V N 1.809 121.795 119.914 0.121 0.000 2.769 149 V HA 0.710 5.463 4.120 1.054 0.000 0.312 149 V C -0.309 175.838 176.094 0.088 0.000 1.061 149 V CA -0.555 61.839 62.300 0.157 0.000 0.931 149 V CB 1.937 33.955 31.823 0.326 0.000 1.010 149 V HN 0.659 nan 8.190 nan 0.000 0.433 150 S N 2.129 117.859 115.700 0.051 0.000 2.437 150 S HA 0.399 5.502 4.470 1.054 0.000 0.305 150 S C 0.332 174.971 174.600 0.066 0.000 1.109 150 S CA -0.463 57.761 58.200 0.041 0.000 1.099 150 S CB 0.620 63.820 63.200 0.001 0.000 1.004 150 S HN 0.989 nan 8.310 nan 0.000 0.475 151 N N 3.952 122.716 118.700 0.106 0.000 2.389 151 N HA 0.399 5.771 4.740 1.054 0.000 0.237 151 N C 0.504 176.132 175.510 0.197 0.000 1.148 151 N CA 0.674 53.811 53.050 0.146 0.000 0.854 151 N CB -0.518 38.038 38.487 0.115 0.000 1.115 151 N HN 0.949 nan 8.380 nan 0.000 0.492 152 A N -0.658 122.214 122.820 0.087 0.000 6.226 152 A HA -0.165 4.788 4.320 1.054 0.000 0.254 152 A C 0.128 177.675 177.584 -0.061 0.000 2.160 152 A CA 0.599 52.644 52.037 0.012 0.000 0.705 152 A CB -1.989 17.010 19.000 -0.002 0.000 1.036 152 A HN 0.898 nan 8.150 nan 0.000 0.366 153 S N -1.184 114.414 115.700 -0.170 0.000 2.537 153 S HA 0.496 5.598 4.470 1.054 0.000 0.301 153 S C 1.420 175.747 174.600 -0.454 0.000 1.092 153 S CA 0.273 58.274 58.200 -0.331 0.000 1.048 153 S CB 0.898 63.990 63.200 -0.179 0.000 1.053 153 S HN 2.526 nan 8.310 nan 0.000 0.501 154 C N 1.587 120.496 119.300 -0.652 0.000 2.381 154 C HA -0.188 4.905 4.460 1.054 0.000 0.273 154 C C 2.160 177.046 174.990 -0.173 0.000 1.160 154 C CA 1.833 60.631 59.018 -0.366 0.000 1.817 154 C CB -2.425 25.312 27.740 -0.005 0.000 2.123 154 C HN 0.906 nan 8.230 nan 0.000 0.464 155 T N 1.090 115.558 114.554 -0.144 0.000 2.577 155 T HA -0.031 4.952 4.350 1.054 0.000 0.241 155 T C 1.848 176.337 174.700 -0.353 0.000 1.163 155 T CA 2.640 64.537 62.100 -0.337 0.000 1.401 155 T CB -1.118 67.698 68.868 -0.087 0.000 0.956 155 T HN 0.695 nan 8.240 nan 0.000 0.397 156 T N 2.923 117.353 114.554 -0.206 0.000 2.802 156 T HA -0.305 4.678 4.350 1.054 0.000 0.240 156 T C 1.622 176.232 174.700 -0.149 0.000 1.158 156 T CA 1.908 63.916 62.100 -0.153 0.000 1.120 156 T CB -0.949 67.855 68.868 -0.108 0.000 0.809 156 T HN 0.332 nan 8.240 nan 0.000 0.494 157 N N 0.106 118.725 118.700 -0.135 0.000 2.651 157 N HA -0.048 5.325 4.740 1.054 0.000 0.193 157 N C 1.819 177.255 175.510 -0.123 0.000 1.149 157 N CA 0.891 53.893 53.050 -0.079 0.000 0.933 157 N CB -0.333 38.158 38.487 0.006 0.000 0.974 157 N HN 0.598 nan 8.380 nan 0.000 0.448 158 C N -0.746 118.410 119.300 -0.241 0.000 2.519 158 C HA 0.207 5.300 4.460 1.054 0.000 0.297 158 C C 2.546 177.436 174.990 -0.166 0.000 1.414 158 C CA -0.236 58.627 59.018 -0.258 0.000 1.893 158 C CB -0.947 26.414 27.740 -0.632 0.000 2.134 158 C HN 0.301 nan 8.230 nan 0.000 0.580 159 L N 2.416 123.529 121.223 -0.184 0.000 2.042 159 L HA 0.069 5.042 4.340 1.054 0.000 0.210 159 L C 2.609 179.429 176.870 -0.083 0.000 1.076 159 L CA 2.688 57.462 54.840 -0.109 0.000 0.749 159 L CB -0.842 41.157 42.059 -0.100 0.000 0.893 159 L HN 0.453 nan 8.230 nan 0.000 0.432 160 A N -0.042 122.727 122.820 -0.086 0.000 1.845 160 A HA -0.109 4.843 4.320 1.054 0.000 0.215 160 A C 0.158 177.710 177.584 -0.054 0.000 1.195 160 A CA 1.962 53.959 52.037 -0.066 0.000 0.616 160 A CB -2.102 16.863 19.000 -0.058 0.000 0.832 160 A HN 0.424 nan 8.150 nan 0.000 0.443 161 P HA -0.153 nan 4.420 nan 0.000 0.216 161 P C 1.645 178.912 177.300 -0.055 0.000 1.153 161 P CA 0.964 64.038 63.100 -0.043 0.000 0.858 161 P CB -0.074 31.605 31.700 -0.035 0.000 0.789 162 L N -0.233 120.952 121.223 -0.063 0.000 2.017 162 L HA -0.110 4.863 4.340 1.054 0.000 0.208 162 L C 2.230 179.055 176.870 -0.076 0.000 1.073 162 L CA 2.163 56.953 54.840 -0.083 0.000 0.745 162 L CB -1.613 40.405 42.059 -0.069 0.000 0.894 162 L HN -0.113 nan 8.230 nan 0.000 0.432 163 A N -0.831 121.956 122.820 -0.055 0.000 1.930 163 A HA -0.243 4.710 4.320 1.054 0.000 0.217 163 A C 2.444 180.024 177.584 -0.008 0.000 1.175 163 A CA 1.791 53.806 52.037 -0.037 0.000 0.627 163 A CB -0.603 18.362 19.000 -0.058 0.000 0.815 163 A HN 0.493 nan 8.150 nan 0.000 0.443 164 K N -0.223 120.165 120.400 -0.021 0.000 2.211 164 K HA -0.050 4.903 4.320 1.054 0.000 0.203 164 K C 1.666 178.249 176.600 -0.028 0.000 1.050 164 K CA 1.283 57.571 56.287 0.002 0.000 0.945 164 K CB -0.164 32.328 32.500 -0.013 0.000 0.732 164 K HN 0.280 nan 8.250 nan 0.000 0.451 165 V N 1.161 121.030 119.914 -0.074 0.000 2.231 165 V HA -0.230 4.523 4.120 1.054 0.000 0.240 165 V C 2.150 178.122 176.094 -0.203 0.000 1.039 165 V CA 1.477 63.693 62.300 -0.140 0.000 0.998 165 V CB -0.357 31.368 31.823 -0.162 0.000 0.639 165 V HN 0.197 nan 8.190 nan 0.000 0.451 166 I N -0.009 120.458 120.570 -0.172 0.000 2.194 166 I HA -0.263 4.539 4.170 1.054 0.000 0.246 166 I C 2.377 178.422 176.117 -0.120 0.000 1.093 166 I CA 1.908 63.102 61.300 -0.176 0.000 1.355 166 I CB -0.917 37.075 38.000 -0.013 0.000 1.046 166 I HN 0.412 nan 8.210 nan 0.000 0.413 167 H N 1.007 120.008 119.070 -0.115 0.000 2.276 167 H HA -0.136 5.053 4.556 1.055 0.000 0.301 167 H C 1.796 177.067 175.328 -0.094 0.000 1.073 167 H CA 1.891 57.900 56.048 -0.065 0.000 1.311 167 H CB -0.272 29.465 29.762 -0.041 0.000 1.379 167 H HN 0.221 nan 8.280 nan 0.000 0.494 168 D N -0.283 120.029 120.400 -0.147 0.000 2.271 168 D HA -0.149 5.124 4.640 1.054 0.000 0.207 168 D C 1.429 177.582 176.300 -0.245 0.000 0.983 168 D CA 0.824 54.708 54.000 -0.192 0.000 0.878 168 D CB -0.005 40.727 40.800 -0.113 0.000 0.920 168 D HN 0.468 nan 8.370 nan 0.000 0.479 169 N N -0.757 117.725 118.700 -0.363 0.000 2.428 169 N HA -0.005 5.368 4.740 1.054 0.000 0.181 169 N C 0.826 176.135 175.510 -0.335 0.000 1.028 169 N CA 0.522 53.258 53.050 -0.524 0.000 0.877 169 N CB 0.176 38.027 38.487 -1.060 0.000 1.064 169 N HN 0.140 nan 8.380 nan 0.000 0.434 170 F N 0.196 120.110 119.950 -0.061 0.000 2.688 170 F HA 0.435 5.595 4.527 1.055 0.000 0.310 170 F C 0.926 176.697 175.800 -0.048 0.000 1.098 170 F CA -1.013 56.964 58.000 -0.038 0.000 1.228 170 F CB -0.324 38.679 39.000 0.005 0.000 1.042 170 F HN -0.144 nan 8.300 nan 0.000 0.557 171 G N 2.597 111.369 108.800 -0.047 0.000 2.666 171 G HA2 -0.287 4.306 3.960 1.054 0.000 0.185 171 G HA3 -0.287 4.306 3.960 1.054 0.000 0.185 171 G C -0.183 174.866 174.900 0.247 0.000 0.483 171 G CA -0.500 44.535 45.100 -0.108 0.000 0.902 171 G HN 0.351 nan 8.290 nan 0.000 0.380 172 I N 3.251 124.162 120.570 0.568 0.000 2.505 172 I HA 0.075 4.878 4.170 1.054 0.000 0.287 172 I C 1.954 178.183 176.117 0.187 0.000 1.104 172 I CA -0.476 60.995 61.300 0.284 0.000 1.387 172 I CB 0.413 38.507 38.000 0.156 0.000 1.404 172 I HN 0.487 nan 8.210 nan 0.000 0.528 173 I N 5.147 125.798 120.570 0.136 0.000 2.130 173 I HA -0.116 4.687 4.170 1.054 0.000 0.232 173 I C 1.076 177.230 176.117 0.062 0.000 1.064 173 I CA 1.253 62.608 61.300 0.092 0.000 1.338 173 I CB -0.008 38.035 38.000 0.072 0.000 1.084 173 I HN 0.687 nan 8.210 nan 0.000 0.404 174 E N 0.203 120.439 120.200 0.060 0.000 2.408 174 E HA 0.620 5.603 4.350 1.054 0.000 0.275 174 E C -0.920 175.720 176.600 0.066 0.000 0.935 174 E CA -0.973 55.452 56.400 0.042 0.000 0.775 174 E CB 2.598 32.314 29.700 0.026 0.000 1.277 174 E HN 0.194 nan 8.360 nan 0.000 0.455 175 G N 1.748 110.580 108.800 0.054 0.000 2.717 175 G HA2 0.408 5.000 3.960 1.054 0.000 0.300 175 G HA3 0.408 5.000 3.960 1.054 0.000 0.300 175 G C -1.504 173.429 174.900 0.055 0.000 1.424 175 G CA -0.824 44.322 45.100 0.077 0.000 1.033 175 G HN 0.392 nan 8.290 nan 0.000 0.577 176 L N 3.086 124.354 121.223 0.074 0.000 2.307 176 L HA 0.705 5.678 4.340 1.054 0.000 0.282 176 L C 0.274 177.171 176.870 0.046 0.000 1.051 176 L CA -0.879 53.992 54.840 0.052 0.000 0.804 176 L CB 1.878 43.974 42.059 0.062 0.000 1.197 176 L HN 0.472 nan 8.230 nan 0.000 0.431 177 M N 2.964 122.580 119.600 0.026 0.000 2.465 177 M HA 0.539 5.652 4.480 1.054 0.000 0.316 177 M C -1.470 174.844 176.300 0.024 0.000 1.121 177 M CA -0.086 55.230 55.300 0.025 0.000 0.934 177 M CB 1.908 34.516 32.600 0.012 0.000 1.692 177 M HN 0.499 nan 8.290 nan 0.000 0.444 178 T N 2.529 117.110 114.554 0.045 0.000 2.991 178 T HA 0.407 5.390 4.350 1.054 0.000 0.303 178 T C -0.866 173.888 174.700 0.090 0.000 1.015 178 T CA -0.461 61.674 62.100 0.058 0.000 1.007 178 T CB 1.537 70.472 68.868 0.112 0.000 1.034 178 T HN 0.718 nan 8.240 nan 0.000 0.446 179 T N 2.160 116.775 114.554 0.101 0.000 2.786 179 T HA 0.449 5.432 4.350 1.054 0.000 0.283 179 T C -0.224 174.574 174.700 0.162 0.000 0.992 179 T CA -0.486 61.696 62.100 0.136 0.000 0.954 179 T CB 0.490 69.480 68.868 0.204 0.000 0.934 179 T HN 0.362 nan 8.240 nan 0.000 0.440 180 V N 7.747 127.719 119.914 0.097 0.000 2.287 180 V HA 0.202 4.955 4.120 1.054 0.000 0.246 180 V C 0.796 176.917 176.094 0.045 0.000 1.165 180 V CA -0.549 61.811 62.300 0.100 0.000 1.088 180 V CB -0.990 30.833 31.823 -0.000 0.000 1.242 180 V HN 0.806 nan 8.190 nan 0.000 0.497 181 H N 2.723 121.819 119.070 0.045 0.000 2.551 181 H HA 0.609 5.798 4.556 1.055 0.000 0.358 181 H C 0.414 175.757 175.328 0.025 0.000 1.151 181 H CA 0.396 56.455 56.048 0.018 0.000 1.374 181 H CB 1.948 31.743 29.762 0.055 0.000 1.473 181 H HN 0.605 nan 8.280 nan 0.000 0.574 182 A N 3.574 126.547 122.820 0.255 0.000 2.599 182 A HA 0.342 5.295 4.320 1.054 0.000 0.257 182 A C -0.117 177.601 177.584 0.224 0.000 1.641 182 A CA -0.151 51.997 52.037 0.185 0.000 0.842 182 A CB 0.064 19.134 19.000 0.117 0.000 1.599 182 A HN 0.582 nan 8.150 nan 0.000 0.585 183 I N -2.047 118.601 120.570 0.130 0.000 2.474 183 I HA 0.646 5.449 4.170 1.054 0.000 0.294 183 I C 0.264 176.421 176.117 0.067 0.000 1.005 183 I CA -0.884 60.459 61.300 0.072 0.000 1.113 183 I CB 0.179 38.196 38.000 0.027 0.000 1.289 183 I HN 0.753 nan 8.210 nan 0.000 0.436 184 T N 1.509 116.082 114.554 0.032 0.000 2.855 184 T HA 0.750 5.732 4.350 1.054 0.000 0.275 184 T C 0.984 175.694 174.700 0.018 0.000 1.022 184 T CA -0.001 62.121 62.100 0.036 0.000 0.977 184 T CB 0.579 69.457 68.868 0.017 0.000 1.559 184 T HN 0.866 nan 8.240 nan 0.000 0.600 185 A N 0.294 123.126 122.820 0.020 0.000 2.252 185 A HA 0.232 5.185 4.320 1.054 0.000 0.207 185 A C 1.807 179.390 177.584 -0.001 0.000 1.194 185 A CA 0.878 52.923 52.037 0.014 0.000 0.809 185 A CB -1.281 17.732 19.000 0.022 0.000 0.814 185 A HN 0.948 nan 8.150 nan 0.000 0.482 186 T N -3.312 111.235 114.554 -0.012 0.000 3.092 186 T HA 0.307 5.289 4.350 1.054 0.000 0.258 186 T C 0.425 175.113 174.700 -0.019 0.000 1.031 186 T CA -0.169 61.920 62.100 -0.019 0.000 0.925 186 T CB 0.069 68.919 68.868 -0.029 0.000 1.036 186 T HN 0.407 nan 8.240 nan 0.000 0.544 187 Q N 1.010 120.799 119.800 -0.019 0.000 2.266 187 Q HA 0.462 5.435 4.340 1.054 0.000 0.261 187 Q C -0.256 175.726 176.000 -0.030 0.000 0.985 187 Q CA -1.061 54.728 55.803 -0.024 0.000 0.873 187 Q CB 1.374 30.096 28.738 -0.027 0.000 1.306 187 Q HN 0.044 nan 8.270 nan 0.000 0.447 188 K N 0.151 120.530 120.400 -0.037 0.000 2.273 188 K HA 0.184 5.136 4.320 1.054 0.000 0.240 188 K C 1.025 177.578 176.600 -0.078 0.000 1.056 188 K CA 0.090 56.351 56.287 -0.043 0.000 0.910 188 K CB 0.220 32.698 32.500 -0.038 0.000 1.196 188 K HN 0.824 nan 8.250 nan 0.000 0.509 189 T N -3.688 110.814 114.554 -0.087 0.000 2.985 189 T HA 0.211 5.193 4.350 1.054 0.000 0.254 189 T C 0.648 175.244 174.700 -0.173 0.000 1.021 189 T CA -0.126 61.882 62.100 -0.154 0.000 0.957 189 T CB -0.155 68.652 68.868 -0.101 0.000 1.047 189 T HN 0.360 nan 8.240 nan 0.000 0.511 190 V N -1.872 117.993 119.914 -0.083 0.000 3.087 190 V HA 0.519 5.272 4.120 1.054 0.000 0.306 190 V C -1.688 174.394 176.094 -0.020 0.000 1.187 190 V CA -1.433 60.848 62.300 -0.031 0.000 0.999 190 V CB 1.887 33.718 31.823 0.012 0.000 1.049 190 V HN 0.034 nan 8.190 nan 0.000 0.431 191 D N 3.002 123.401 120.400 -0.001 0.000 2.433 191 D HA 0.369 5.642 4.640 1.054 0.000 0.274 191 D C 0.514 176.801 176.300 -0.023 0.000 1.344 191 D CA 1.498 55.492 54.000 -0.010 0.000 0.989 191 D CB 0.936 41.736 40.800 -0.001 0.000 1.116 191 D HN 1.055 nan 8.370 nan 0.000 0.533 192 G N 2.247 111.027 108.800 -0.032 0.000 3.175 192 G HA2 0.605 5.198 3.960 1.054 0.000 0.255 192 G HA3 0.605 5.198 3.960 1.054 0.000 0.255 192 G C -2.803 172.062 174.900 -0.058 0.000 1.352 192 G CA -1.076 44.002 45.100 -0.038 0.000 1.037 192 G HN 0.144 nan 8.290 nan 0.000 0.556 193 P HA 0.482 nan 4.420 nan 0.000 0.284 193 P C -0.921 176.347 177.300 -0.053 0.000 1.253 193 P CA -0.207 62.848 63.100 -0.075 0.000 0.800 193 P CB 1.786 33.450 31.700 -0.059 0.000 0.961 194 S N 1.088 116.750 115.700 -0.063 0.000 2.461 194 S HA 0.212 5.315 4.470 1.054 0.000 0.245 194 S C 0.657 175.280 174.600 0.037 0.000 1.039 194 S CA -0.378 57.818 58.200 -0.006 0.000 1.077 194 S CB 0.080 63.290 63.200 0.016 0.000 1.171 194 S HN 0.196 nan 8.310 nan 0.000 0.433 195 S N 3.737 119.474 115.700 0.061 0.000 2.428 195 S HA 0.006 5.109 4.470 1.054 0.000 0.230 195 S C 1.954 176.682 174.600 0.213 0.000 1.014 195 S CA 0.532 58.815 58.200 0.139 0.000 0.957 195 S CB 0.015 63.267 63.200 0.087 0.000 0.784 195 S HN 0.562 nan 8.310 nan 0.000 0.499 196 K N 1.092 121.576 120.400 0.139 0.000 2.063 196 K HA 0.117 5.070 4.320 1.054 0.000 0.204 196 K C 0.294 176.962 176.600 0.114 0.000 1.039 196 K CA 0.811 57.157 56.287 0.097 0.000 0.957 196 K CB -0.327 32.197 32.500 0.041 0.000 0.764 196 K HN 0.110 nan 8.250 nan 0.000 0.447 197 D N 0.018 120.490 120.400 0.119 0.000 2.540 197 D HA 0.039 5.312 4.640 1.054 0.000 0.251 197 D C 0.588 177.015 176.300 0.212 0.000 1.159 197 D CA -0.434 53.635 54.000 0.115 0.000 0.974 197 D CB -0.081 40.749 40.800 0.050 0.000 0.996 197 D HN -0.030 nan 8.370 nan 0.000 0.512 198 W N 2.170 123.462 121.300 -0.014 0.000 2.275 198 W HA -0.266 5.025 4.660 1.051 0.000 0.321 198 W C 2.083 178.599 176.519 -0.004 0.000 1.269 198 W CA 1.211 58.552 57.345 -0.007 0.000 1.274 198 W CB -0.309 29.148 29.460 -0.005 0.000 1.141 198 W HN 0.405 nan 8.180 nan 0.000 0.493 199 R N -1.459 119.188 120.500 0.245 0.000 2.090 199 R HA 0.001 4.973 4.340 1.054 0.000 0.228 199 R C 2.423 178.773 176.300 0.084 0.000 1.110 199 R CA 1.318 57.502 56.100 0.140 0.000 0.973 199 R CB -1.330 29.038 30.300 0.113 0.000 0.869 199 R HN 0.261 nan 8.270 nan 0.000 0.440 200 G N 0.764 109.606 108.800 0.070 0.000 2.535 200 G HA2 -0.152 4.440 3.960 1.054 0.000 0.218 200 G HA3 -0.152 4.440 3.960 1.054 0.000 0.218 200 G C 1.084 175.996 174.900 0.020 0.000 1.122 200 G CA 0.587 45.708 45.100 0.035 0.000 0.769 200 G HN 0.429 nan 8.290 nan 0.000 0.549 201 G N 0.068 108.884 108.800 0.026 0.000 3.379 201 G HA2 0.321 4.914 3.960 1.054 0.000 0.253 201 G HA3 0.321 4.914 3.960 1.054 0.000 0.253 201 G C 0.515 175.408 174.900 -0.012 0.000 1.262 201 G CA -0.517 44.581 45.100 -0.004 0.000 0.959 201 G HN 0.122 nan 8.290 nan 0.000 0.524 202 R N -0.358 120.142 120.500 -0.000 0.000 2.873 202 R HA 0.608 5.580 4.340 1.054 0.000 0.264 202 R C 0.018 176.303 176.300 -0.024 0.000 1.026 202 R CA -0.995 55.106 56.100 0.001 0.000 1.002 202 R CB 0.822 31.139 30.300 0.027 0.000 1.174 202 R HN 0.059 nan 8.270 nan 0.000 0.488 203 A N 0.981 123.782 122.820 -0.033 0.000 2.563 203 A HA 0.205 5.157 4.320 1.054 0.000 0.256 203 A C 1.181 178.674 177.584 -0.152 0.000 1.056 203 A CA 0.839 52.797 52.037 -0.133 0.000 0.775 203 A CB -0.181 18.744 19.000 -0.125 0.000 0.973 203 A HN 0.809 nan 8.150 nan 0.000 0.516 204 A N 2.439 125.150 122.820 -0.181 0.000 2.119 204 A HA 0.133 5.085 4.320 1.054 0.000 0.216 204 A C 1.927 179.418 177.584 -0.156 0.000 1.152 204 A CA 1.429 53.394 52.037 -0.120 0.000 0.708 204 A CB -0.093 18.858 19.000 -0.081 0.000 0.805 204 A HN 0.809 nan 8.150 nan 0.000 0.460 205 S N -0.764 114.711 115.700 -0.376 0.000 2.575 205 S HA 0.241 5.344 4.470 1.054 0.000 0.215 205 S C -0.097 174.458 174.600 -0.075 0.000 0.966 205 S CA 0.022 58.016 58.200 -0.343 0.000 0.911 205 S CB -0.148 62.746 63.200 -0.510 0.000 0.780 205 S HN 0.499 nan 8.310 nan 0.000 0.514 206 F N 1.497 121.460 119.950 0.023 0.000 2.815 206 F HA 0.488 5.649 4.527 1.057 0.000 0.323 206 F C 0.035 175.848 175.800 0.020 0.000 1.151 206 F CA -1.438 56.573 58.000 0.018 0.000 1.191 206 F CB -0.847 38.162 39.000 0.015 0.000 1.069 206 F HN -0.034 nan 8.300 nan 0.000 0.514 207 N N -0.229 118.565 118.700 0.157 0.000 3.039 207 N HA 0.652 6.025 4.740 1.054 0.000 0.257 207 N C -1.452 174.110 175.510 0.086 0.000 1.497 207 N CA -0.716 52.401 53.050 0.111 0.000 0.861 207 N CB 1.862 40.408 38.487 0.097 0.000 1.479 207 N HN -0.131 nan 8.380 nan 0.000 0.547 208 I N 0.874 121.496 120.570 0.085 0.000 2.436 208 I HA 0.552 5.354 4.170 1.054 0.000 0.289 208 I C -0.949 175.261 176.117 0.155 0.000 1.010 208 I CA -0.605 60.756 61.300 0.102 0.000 1.098 208 I CB 1.303 39.327 38.000 0.039 0.000 1.266 208 I HN 0.268 nan 8.210 nan 0.000 0.434 209 I N 6.484 127.169 120.570 0.192 0.000 2.447 209 I HA 0.356 5.159 4.170 1.054 0.000 0.287 209 I C -2.487 173.731 176.117 0.169 0.000 1.023 209 I CA -1.915 59.484 61.300 0.164 0.000 1.083 209 I CB 2.096 40.151 38.000 0.093 0.000 1.245 209 I HN 0.278 nan 8.210 nan 0.000 0.434 210 P HA 0.119 nan 4.420 nan 0.000 0.226 210 P C -0.549 176.669 177.300 -0.136 0.000 1.783 210 P CA -0.019 62.999 63.100 -0.137 0.000 0.980 210 P CB -0.016 31.623 31.700 -0.101 0.000 1.967 211 S N 0.570 116.211 115.700 -0.097 0.000 2.465 211 S HA 0.152 5.254 4.470 1.054 0.000 0.280 211 S C 0.754 175.285 174.600 -0.116 0.000 1.232 211 S CA -0.061 58.091 58.200 -0.080 0.000 1.066 211 S CB -0.057 63.109 63.200 -0.057 0.000 0.929 211 S HN 0.224 nan 8.310 nan 0.000 0.494 212 S N 2.552 118.190 115.700 -0.103 0.000 2.569 212 S HA 0.244 5.347 4.470 1.054 0.000 0.274 212 S C 0.687 175.236 174.600 -0.085 0.000 1.353 212 S CA -0.092 58.047 58.200 -0.102 0.000 1.023 212 S CB 0.771 63.920 63.200 -0.085 0.000 0.876 212 S HN 0.779 nan 8.310 nan 0.000 0.540 213 T N -0.510 113.997 114.554 -0.077 0.000 2.858 213 T HA 0.674 5.657 4.350 1.054 0.000 0.285 213 T C 0.721 175.388 174.700 -0.056 0.000 1.052 213 T CA -0.012 62.051 62.100 -0.061 0.000 1.009 213 T CB 1.382 70.221 68.868 -0.048 0.000 1.241 213 T HN 0.608 nan 8.240 nan 0.000 0.542 214 G N -0.422 108.346 108.800 -0.052 0.000 3.040 214 G HA2 0.430 5.022 3.960 1.054 0.000 0.214 214 G HA3 0.430 5.022 3.960 1.054 0.000 0.214 214 G C 1.493 176.362 174.900 -0.052 0.000 1.093 214 G CA 0.912 45.982 45.100 -0.051 0.000 0.931 214 G HN 0.947 nan 8.290 nan 0.000 0.632 215 A N 1.498 124.286 122.820 -0.053 0.000 1.929 215 A HA 0.000 4.953 4.320 1.054 0.000 0.221 215 A C 2.683 180.231 177.584 -0.059 0.000 1.211 215 A CA 3.032 55.034 52.037 -0.059 0.000 0.657 215 A CB -0.754 18.213 19.000 -0.056 0.000 0.827 215 A HN 1.051 nan 8.150 nan 0.000 0.462 216 A N -1.083 121.706 122.820 -0.051 0.000 1.898 216 A HA -0.038 4.915 4.320 1.054 0.000 0.214 216 A C 2.091 179.644 177.584 -0.051 0.000 1.183 216 A CA 1.709 53.716 52.037 -0.050 0.000 0.622 216 A CB -0.381 18.595 19.000 -0.040 0.000 0.824 216 A HN 0.542 nan 8.150 nan 0.000 0.444 217 K N -0.158 120.213 120.400 -0.048 0.000 2.360 217 K HA -0.031 4.922 4.320 1.054 0.000 0.201 217 K C 1.841 178.410 176.600 -0.051 0.000 1.046 217 K CA 0.968 57.227 56.287 -0.047 0.000 0.945 217 K CB -0.210 32.263 32.500 -0.044 0.000 0.750 217 K HN 0.406 nan 8.250 nan 0.000 0.464 218 A N 0.215 123.002 122.820 -0.055 0.000 1.903 218 A HA -0.019 4.933 4.320 1.054 0.000 0.213 218 A C 1.991 179.536 177.584 -0.064 0.000 1.185 218 A CA 0.735 52.736 52.037 -0.060 0.000 0.628 218 A CB -0.280 18.682 19.000 -0.062 0.000 0.830 218 A HN 0.125 nan 8.150 nan 0.000 0.446 219 V N 0.519 120.393 119.914 -0.066 0.000 2.794 219 V HA -0.223 4.529 4.120 1.054 0.000 0.260 219 V C 2.536 178.588 176.094 -0.071 0.000 1.103 219 V CA 1.638 63.896 62.300 -0.070 0.000 1.125 219 V CB -1.306 30.472 31.823 -0.074 0.000 0.702 219 V HN 0.628 nan 8.190 nan 0.000 0.494 220 G N -0.659 108.102 108.800 -0.066 0.000 2.471 220 G HA2 -0.153 4.440 3.960 1.054 0.000 0.219 220 G HA3 -0.153 4.440 3.960 1.054 0.000 0.219 220 G C 1.681 176.546 174.900 -0.059 0.000 1.125 220 G CA 0.316 45.379 45.100 -0.062 0.000 0.775 220 G HN 0.385 nan 8.290 nan 0.000 0.548 221 K N 0.503 120.864 120.400 -0.065 0.000 1.991 221 K HA 0.018 4.971 4.320 1.054 0.000 0.208 221 K C 2.872 179.429 176.600 -0.072 0.000 1.038 221 K CA 1.310 57.552 56.287 -0.075 0.000 0.943 221 K CB -1.220 31.226 32.500 -0.091 0.000 0.736 221 K HN 0.307 nan 8.250 nan 0.000 0.440 222 V N 0.580 120.452 119.914 -0.069 0.000 2.214 222 V HA -0.122 4.631 4.120 1.054 0.000 0.245 222 V C 1.272 177.345 176.094 -0.034 0.000 1.047 222 V CA 1.117 63.388 62.300 -0.048 0.000 0.998 222 V CB -0.736 31.064 31.823 -0.039 0.000 0.633 222 V HN 0.049 nan 8.190 nan 0.000 0.446 223 L N 1.921 123.116 121.223 -0.045 0.000 2.261 223 L HA 0.384 5.356 4.340 1.054 0.000 0.289 223 L C -1.555 175.282 176.870 -0.055 0.000 1.059 223 L CA -1.818 52.995 54.840 -0.046 0.000 0.816 223 L CB 0.502 42.515 42.059 -0.077 0.000 1.191 223 L HN 0.186 nan 8.230 nan 0.000 0.431 224 P HA -0.095 nan 4.420 nan 0.000 0.212 224 P C 0.832 178.108 177.300 -0.041 0.000 1.180 224 P CA 0.921 64.002 63.100 -0.032 0.000 0.902 224 P CB 0.340 32.033 31.700 -0.012 0.000 0.778 225 D N 0.081 120.466 120.400 -0.025 0.000 2.191 225 D HA -0.203 5.070 4.640 1.054 0.000 0.195 225 D C 1.687 177.926 176.300 -0.101 0.000 1.003 225 D CA 1.141 55.128 54.000 -0.021 0.000 0.867 225 D CB -1.317 39.527 40.800 0.074 0.000 0.926 225 D HN 0.185 nan 8.370 nan 0.000 0.450 226 L N 0.131 121.243 121.223 -0.185 0.000 2.478 226 L HA -0.036 4.937 4.340 1.054 0.000 0.223 226 L C 1.031 177.834 176.870 -0.111 0.000 1.140 226 L CA 0.033 54.748 54.840 -0.209 0.000 0.842 226 L CB -0.762 41.147 42.059 -0.251 0.000 0.953 226 L HN 0.144 nan 8.230 nan 0.000 0.452 227 N N 0.929 119.580 118.700 -0.081 0.000 2.394 227 N HA -0.028 5.345 4.740 1.054 0.000 0.282 227 N C 1.033 176.515 175.510 -0.046 0.000 1.351 227 N CA 0.761 53.777 53.050 -0.057 0.000 0.936 227 N CB 0.286 38.746 38.487 -0.046 0.000 1.274 227 N HN 0.369 nan 8.380 nan 0.000 0.489 228 G N 3.644 112.418 108.800 -0.043 0.000 2.284 228 G HA2 -0.252 4.341 3.960 1.054 0.000 0.216 228 G HA3 -0.252 4.341 3.960 1.054 0.000 0.216 228 G C 0.899 175.781 174.900 -0.029 0.000 1.009 228 G CA 0.146 45.227 45.100 -0.032 0.000 0.625 228 G HN 0.602 nan 8.290 nan 0.000 0.501 229 K N 0.007 120.385 120.400 -0.038 0.000 2.366 229 K HA 0.394 5.347 4.320 1.054 0.000 0.198 229 K C 0.911 177.497 176.600 -0.023 0.000 1.044 229 K CA 0.550 56.821 56.287 -0.028 0.000 0.973 229 K CB 0.131 32.605 32.500 -0.043 0.000 0.767 229 K HN 0.416 nan 8.250 nan 0.000 0.475 230 L N -1.239 119.963 121.223 -0.035 0.000 2.309 230 L HA 0.450 5.423 4.340 1.054 0.000 0.261 230 L C 0.118 176.972 176.870 -0.027 0.000 1.021 230 L CA -0.690 54.134 54.840 -0.027 0.000 0.823 230 L CB 2.122 44.158 42.059 -0.039 0.000 1.366 230 L HN -0.118 nan 8.230 nan 0.000 0.423 231 T N -0.928 113.613 114.554 -0.021 0.000 2.627 231 T HA 0.717 5.700 4.350 1.054 0.000 0.256 231 T C -0.597 174.089 174.700 -0.023 0.000 1.358 231 T CA 0.429 62.514 62.100 -0.026 0.000 1.104 231 T CB 0.782 69.636 68.868 -0.024 0.000 1.944 231 T HN 1.240 nan 8.240 nan 0.000 0.427 232 G N 0.598 109.382 108.800 -0.027 0.000 2.250 232 G HA2 0.414 5.007 3.960 1.054 0.000 0.252 232 G HA3 0.414 5.007 3.960 1.054 0.000 0.252 232 G C -0.600 174.264 174.900 -0.060 0.000 1.325 232 G CA 0.557 45.638 45.100 -0.031 0.000 1.091 232 G HN 1.557 nan 8.290 nan 0.000 0.476 233 M N -2.926 116.627 119.600 -0.078 0.000 3.515 233 M HA 0.894 6.007 4.480 1.054 0.000 0.471 233 M C -0.421 175.796 176.300 -0.138 0.000 2.004 233 M CA -0.014 55.204 55.300 -0.137 0.000 0.783 233 M CB 1.312 33.776 32.600 -0.226 0.000 3.314 233 M HN 2.070 nan 8.290 nan 0.000 0.470 234 S N -0.970 114.577 115.700 -0.254 0.000 2.578 234 S HA 0.784 5.887 4.470 1.054 0.000 0.272 234 S C -2.401 171.997 174.600 -0.336 0.000 1.145 234 S CA -0.635 57.464 58.200 -0.169 0.000 0.835 234 S CB 1.621 64.792 63.200 -0.048 0.000 1.104 234 S HN 0.572 nan 8.310 nan 0.000 0.458 235 F N 3.024 123.003 119.950 0.048 0.000 2.577 235 F HA 0.536 5.696 4.527 1.055 0.000 0.344 235 F C 0.413 176.245 175.800 0.053 0.000 1.145 235 F CA -0.680 57.343 58.000 0.038 0.000 0.996 235 F CB 1.550 40.566 39.000 0.027 0.000 1.248 235 F HN 0.422 nan 8.300 nan 0.000 0.447 236 R N 2.325 122.954 120.500 0.215 0.000 2.539 236 R HA 0.704 5.677 4.340 1.054 0.000 0.275 236 R C -0.364 176.022 176.300 0.143 0.000 1.077 236 R CA -0.411 55.779 56.100 0.150 0.000 1.097 236 R CB 1.075 31.423 30.300 0.079 0.000 1.018 236 R HN 0.468 nan 8.270 nan 0.000 0.483 237 V N -1.262 118.720 119.914 0.113 0.000 3.159 237 V HA 0.403 5.156 4.120 1.054 0.000 0.308 237 V C -2.397 173.735 176.094 0.064 0.000 1.190 237 V CA -2.275 60.075 62.300 0.083 0.000 1.037 237 V CB 2.469 34.334 31.823 0.071 0.000 1.060 237 V HN 0.392 nan 8.190 nan 0.000 0.437 238 P HA 0.029 nan 4.420 nan 0.000 0.250 238 P C 0.545 177.872 177.300 0.045 0.000 1.239 238 P CA 1.123 64.253 63.100 0.050 0.000 0.756 238 P CB -0.677 31.075 31.700 0.085 0.000 1.013 239 T N -4.645 109.938 114.554 0.048 0.000 2.889 239 T HA 0.227 5.210 4.350 1.054 0.000 0.291 239 T C 1.114 175.838 174.700 0.040 0.000 0.995 239 T CA -0.716 61.409 62.100 0.041 0.000 1.092 239 T CB 1.678 70.573 68.868 0.046 0.000 0.954 239 T HN -0.146 nan 8.240 nan 0.000 0.506 240 V N 0.918 120.847 119.914 0.024 0.000 2.239 240 V HA 0.114 4.866 4.120 1.054 0.000 0.242 240 V C 0.660 176.776 176.094 0.037 0.000 1.038 240 V CA 1.866 64.179 62.300 0.022 0.000 1.002 240 V CB -0.442 31.379 31.823 -0.003 0.000 0.641 240 V HN 1.050 nan 8.190 nan 0.000 0.449 241 D N -1.939 118.472 120.400 0.019 0.000 2.654 241 D HA 0.539 5.811 4.640 1.054 0.000 0.255 241 D C -0.686 175.638 176.300 0.040 0.000 1.101 241 D CA 0.459 54.483 54.000 0.041 0.000 1.116 241 D CB 2.065 42.869 40.800 0.008 0.000 1.348 241 D HN 0.349 nan 8.370 nan 0.000 0.609 242 V N -0.174 119.774 119.914 0.057 0.000 3.570 242 V HA -0.001 4.752 4.120 1.054 0.000 0.510 242 V C -0.641 175.406 176.094 -0.077 0.000 0.682 242 V CA 0.484 62.822 62.300 0.064 0.000 2.063 242 V CB -0.809 31.092 31.823 0.130 0.000 2.487 242 V HN 0.747 nan 8.190 nan 0.000 0.510 243 S N 0.406 115.951 115.700 -0.258 0.000 2.643 243 S HA 0.847 5.949 4.470 1.054 0.000 0.270 243 S C -0.864 173.257 174.600 -0.799 0.000 1.166 243 S CA -0.102 57.717 58.200 -0.636 0.000 0.815 243 S CB 2.243 64.720 63.200 -1.205 0.000 1.139 243 S HN 2.049 nan 8.310 nan 0.000 0.472 244 V N 1.433 120.930 119.914 -0.696 0.000 2.711 244 V HA 0.633 5.385 4.120 1.054 0.000 0.304 244 V C -0.835 175.218 176.094 -0.068 0.000 1.097 244 V CA -0.371 61.625 62.300 -0.507 0.000 0.906 244 V CB 1.548 32.777 31.823 -0.990 0.000 1.015 244 V HN 0.789 nan 8.190 nan 0.000 0.427 245 V N 4.478 124.528 119.914 0.226 0.000 3.264 245 V HA 0.544 5.297 4.120 1.054 0.000 0.304 245 V C -0.082 176.036 176.094 0.040 0.000 1.086 245 V CA 0.101 62.510 62.300 0.180 0.000 1.090 245 V CB 1.711 33.617 31.823 0.139 0.000 1.112 245 V HN 1.055 nan 8.190 nan 0.000 0.472 246 D N 1.377 121.805 120.400 0.046 0.000 2.826 246 D HA 0.202 5.474 4.640 1.054 0.000 0.239 246 D C -1.152 175.172 176.300 0.040 0.000 1.329 246 D CA -0.404 53.615 54.000 0.032 0.000 0.854 246 D CB 0.561 41.373 40.800 0.021 0.000 1.494 246 D HN 0.316 nan 8.370 nan 0.000 0.540 247 L N 1.901 123.150 121.223 0.043 0.000 2.319 247 L HA 0.579 5.551 4.340 1.054 0.000 0.280 247 L C -0.511 176.380 176.870 0.035 0.000 1.099 247 L CA 0.484 55.346 54.840 0.036 0.000 0.828 247 L CB 1.192 43.267 42.059 0.026 0.000 1.150 247 L HN 0.183 nan 8.230 nan 0.000 0.442 248 T N 5.830 120.405 114.554 0.035 0.000 2.772 248 T HA 0.618 5.600 4.350 1.054 0.000 0.288 248 T C -0.584 174.168 174.700 0.085 0.000 0.994 248 T CA -0.386 61.723 62.100 0.016 0.000 0.951 248 T CB 0.969 69.840 68.868 0.005 0.000 0.933 248 T HN 0.566 nan 8.240 nan 0.000 0.447 249 V N 1.600 121.573 119.914 0.098 0.000 2.962 249 V HA 0.691 5.444 4.120 1.054 0.000 0.313 249 V C -0.565 175.679 176.094 0.250 0.000 1.099 249 V CA -1.519 60.879 62.300 0.163 0.000 0.971 249 V CB 2.208 34.108 31.823 0.127 0.000 1.028 249 V HN 0.720 nan 8.190 nan 0.000 0.430 250 R N 3.015 123.667 120.500 0.253 0.000 2.471 250 R HA 0.560 5.533 4.340 1.054 0.000 0.292 250 R C -0.030 176.371 176.300 0.168 0.000 1.192 250 R CA -0.476 55.774 56.100 0.250 0.000 1.257 250 R CB 0.638 31.033 30.300 0.157 0.000 1.130 250 R HN 0.874 nan 8.270 nan 0.000 0.558 251 I N -0.697 119.977 120.570 0.174 0.000 2.892 251 I HA -0.031 4.772 4.170 1.054 0.000 0.287 251 I C 1.066 177.257 176.117 0.123 0.000 1.205 251 I CA 0.085 61.488 61.300 0.172 0.000 1.409 251 I CB 0.571 38.699 38.000 0.214 0.000 1.367 251 I HN 0.568 nan 8.210 nan 0.000 0.597 252 E N 3.058 123.330 120.200 0.120 0.000 2.451 252 E HA 0.210 5.193 4.350 1.054 0.000 0.194 252 E C -0.527 176.109 176.600 0.061 0.000 1.027 252 E CA -0.425 56.022 56.400 0.078 0.000 0.914 252 E CB 0.226 29.969 29.700 0.071 0.000 1.054 252 E HN 0.623 nan 8.360 nan 0.000 0.461 253 K N 1.533 121.970 120.400 0.062 0.000 2.675 253 K HA 0.357 5.310 4.320 1.054 0.000 0.224 253 K C -0.938 175.606 176.600 -0.094 0.000 1.003 253 K CA -0.612 55.689 56.287 0.024 0.000 1.034 253 K CB 1.707 34.279 32.500 0.119 0.000 1.218 253 K HN 0.214 nan 8.250 nan 0.000 0.507 254 A N 2.244 125.021 122.820 -0.071 0.000 2.581 254 A HA 0.264 5.217 4.320 1.054 0.000 0.257 254 A C 0.022 177.489 177.584 -0.194 0.000 1.022 254 A CA 0.882 52.858 52.037 -0.101 0.000 0.812 254 A CB -0.199 18.771 19.000 -0.050 0.000 0.918 254 A HN 0.721 nan 8.150 nan 0.000 0.516 255 A N 2.659 125.318 122.820 -0.268 0.000 2.604 255 A HA 0.762 5.715 4.320 1.054 0.000 0.295 255 A C 0.116 177.584 177.584 -0.193 0.000 1.067 255 A CA 0.064 51.899 52.037 -0.337 0.000 0.683 255 A CB 0.491 19.002 19.000 -0.815 0.000 1.281 255 A HN 2.147 nan 8.150 nan 0.000 0.407 256 S N 0.135 115.778 115.700 -0.095 0.000 2.686 256 S HA 0.416 5.519 4.470 1.054 0.000 0.270 256 S C 0.911 175.577 174.600 0.109 0.000 1.194 256 S CA 0.138 58.351 58.200 0.022 0.000 0.990 256 S CB 0.218 63.446 63.200 0.047 0.000 1.029 256 S HN 1.172 nan 8.310 nan 0.000 0.560 257 Y N 0.929 121.248 120.300 0.031 0.000 2.200 257 Y HA -0.044 5.139 4.550 1.054 0.000 0.290 257 Y C 1.878 177.857 175.900 0.131 0.000 1.137 257 Y CA 1.933 60.088 58.100 0.090 0.000 1.163 257 Y CB -0.753 37.756 38.460 0.081 0.000 0.988 257 Y HN 0.711 nan 8.280 nan 0.000 0.518 258 D N -0.323 120.135 120.400 0.097 0.000 2.309 258 D HA -0.124 5.148 4.640 1.054 0.000 0.212 258 D C 1.959 178.280 176.300 0.036 0.000 0.968 258 D CA 1.163 55.179 54.000 0.027 0.000 0.882 258 D CB -0.121 40.716 40.800 0.061 0.000 0.918 258 D HN 0.481 nan 8.370 nan 0.000 0.503 259 A N 0.335 123.192 122.820 0.061 0.000 1.997 259 A HA -0.007 4.946 4.320 1.054 0.000 0.212 259 A C 1.922 179.640 177.584 0.223 0.000 1.178 259 A CA 0.179 52.278 52.037 0.103 0.000 0.698 259 A CB 0.081 19.108 19.000 0.045 0.000 0.842 259 A HN 0.029 nan 8.150 nan 0.000 0.458 260 I N 0.413 121.118 120.570 0.225 0.000 2.617 260 I HA -0.064 4.739 4.170 1.054 0.000 0.256 260 I C 1.974 178.197 176.117 0.177 0.000 1.167 260 I CA 1.019 62.536 61.300 0.361 0.000 1.469 260 I CB -1.065 37.149 38.000 0.356 0.000 1.098 260 I HN 0.230 nan 8.210 nan 0.000 0.436 261 K N 0.268 120.744 120.400 0.126 0.000 2.031 261 K HA -0.078 4.875 4.320 1.054 0.000 0.205 261 K C 2.319 178.973 176.600 0.091 0.000 1.049 261 K CA 1.513 57.979 56.287 0.298 0.000 0.939 261 K CB -0.389 32.169 32.500 0.097 0.000 0.717 261 K HN 0.146 nan 8.250 nan 0.000 0.438 262 S N 0.536 116.240 115.700 0.008 0.000 2.419 262 S HA -0.132 4.971 4.470 1.054 0.000 0.233 262 S C 1.905 176.435 174.600 -0.116 0.000 1.016 262 S CA 1.065 59.211 58.200 -0.091 0.000 0.974 262 S CB -0.213 62.975 63.200 -0.021 0.000 0.786 262 S HN 0.353 nan 8.310 nan 0.000 0.492 263 A N 2.030 124.822 122.820 -0.046 0.000 1.835 263 A HA 0.035 4.987 4.320 1.054 0.000 0.215 263 A C 2.119 179.607 177.584 -0.161 0.000 1.199 263 A CA 1.474 53.447 52.037 -0.105 0.000 0.615 263 A CB -1.000 17.920 19.000 -0.134 0.000 0.838 263 A HN 0.575 nan 8.150 nan 0.000 0.444 264 I N -0.216 120.257 120.570 -0.162 0.000 2.118 264 I HA -0.349 4.453 4.170 1.054 0.000 0.241 264 I C 2.616 178.639 176.117 -0.155 0.000 1.070 264 I CA 2.224 63.435 61.300 -0.148 0.000 1.327 264 I CB -0.458 37.468 38.000 -0.123 0.000 1.034 264 I HN 0.503 nan 8.210 nan 0.000 0.405 265 K N 1.118 121.275 120.400 -0.404 0.000 1.988 265 K HA -0.239 4.714 4.320 1.054 0.000 0.221 265 K C 2.125 178.568 176.600 -0.262 0.000 1.053 265 K CA 2.513 58.422 56.287 -0.630 0.000 0.959 265 K CB -0.184 31.648 32.500 -1.113 0.000 0.728 265 K HN 0.128 nan 8.250 nan 0.000 0.447 266 S N 0.089 115.663 115.700 -0.210 0.000 2.465 266 S HA -0.136 4.967 4.470 1.054 0.000 0.241 266 S C 1.683 176.226 174.600 -0.094 0.000 1.000 266 S CA 1.070 59.197 58.200 -0.121 0.000 0.964 266 S CB -0.169 62.972 63.200 -0.098 0.000 0.763 266 S HN 0.542 nan 8.310 nan 0.000 0.512 267 A N 1.107 123.864 122.820 -0.105 0.000 2.095 267 A HA 0.109 5.061 4.320 1.054 0.000 0.212 267 A C 2.155 179.712 177.584 -0.045 0.000 1.162 267 A CA 0.930 52.920 52.037 -0.078 0.000 0.753 267 A CB -0.334 18.607 19.000 -0.098 0.000 0.840 267 A HN 0.551 nan 8.150 nan 0.000 0.468 268 S N -0.243 115.435 115.700 -0.035 0.000 2.501 268 S HA 0.022 5.125 4.470 1.054 0.000 0.220 268 S C 1.043 175.649 174.600 0.010 0.000 0.997 268 S CA 0.825 59.034 58.200 0.016 0.000 0.919 268 S CB -0.173 63.078 63.200 0.084 0.000 0.778 268 S HN 0.624 nan 8.310 nan 0.000 0.523 269 E N 0.986 121.177 120.200 -0.016 0.000 2.498 269 E HA 0.294 5.277 4.350 1.054 0.000 0.203 269 E C 1.025 177.615 176.600 -0.017 0.000 1.013 269 E CA -0.002 56.392 56.400 -0.010 0.000 0.927 269 E CB 0.662 30.351 29.700 -0.018 0.000 1.012 269 E HN 0.611 nan 8.360 nan 0.000 0.482 270 G N 1.817 110.603 108.800 -0.023 0.000 2.940 270 G HA2 0.037 4.629 3.960 1.054 0.000 0.164 270 G HA3 0.037 4.629 3.960 1.054 0.000 0.164 270 G C 0.799 175.689 174.900 -0.018 0.000 1.326 270 G CA -0.230 44.855 45.100 -0.025 0.000 1.020 270 G HN 0.055 nan 8.290 nan 0.000 0.586 271 K N -0.563 119.825 120.400 -0.020 0.000 2.113 271 K HA -0.059 4.894 4.320 1.054 0.000 0.208 271 K C 1.922 178.516 176.600 -0.011 0.000 1.047 271 K CA 1.550 57.828 56.287 -0.014 0.000 0.928 271 K CB -0.433 32.058 32.500 -0.014 0.000 0.716 271 K HN 0.260 nan 8.250 nan 0.000 0.446 272 L N 1.339 122.552 121.223 -0.016 0.000 2.650 272 L HA 0.080 5.053 4.340 1.054 0.000 0.235 272 L C 0.840 177.709 176.870 -0.003 0.000 1.149 272 L CA -0.133 54.700 54.840 -0.012 0.000 0.887 272 L CB -0.336 41.711 42.059 -0.020 0.000 1.021 272 L HN 0.211 nan 8.230 nan 0.000 0.441 273 K N 1.043 121.442 120.400 -0.002 0.000 2.430 273 K HA 0.149 5.101 4.320 1.054 0.000 0.280 273 K C 1.090 177.695 176.600 0.007 0.000 1.063 273 K CA 0.964 57.255 56.287 0.006 0.000 1.071 273 K CB 0.205 32.707 32.500 0.004 0.000 0.899 273 K HN 0.249 nan 8.250 nan 0.000 0.473 274 G N 3.627 112.436 108.800 0.014 0.000 2.284 274 G HA2 -0.233 4.360 3.960 1.054 0.000 0.216 274 G HA3 -0.233 4.360 3.960 1.054 0.000 0.216 274 G C 0.499 175.403 174.900 0.007 0.000 1.009 274 G CA 0.170 45.276 45.100 0.010 0.000 0.625 274 G HN 0.553 nan 8.290 nan 0.000 0.501 275 I N 0.649 121.223 120.570 0.007 0.000 2.681 275 I HA 0.457 5.260 4.170 1.054 0.000 0.247 275 I C 1.193 177.321 176.117 0.019 0.000 1.091 275 I CA 0.347 61.651 61.300 0.006 0.000 1.442 275 I CB 0.180 38.178 38.000 -0.004 0.000 1.219 275 I HN 0.322 nan 8.210 nan 0.000 0.451 276 I N 1.135 121.719 120.570 0.023 0.000 2.339 276 I HA 0.580 5.382 4.170 1.054 0.000 0.290 276 I C 0.236 176.400 176.117 0.079 0.000 0.994 276 I CA -0.416 60.910 61.300 0.045 0.000 1.191 276 I CB 0.545 38.558 38.000 0.023 0.000 1.343 276 I HN 0.136 nan 8.210 nan 0.000 0.458 277 G N 5.544 114.407 108.800 0.105 0.000 2.462 277 G HA2 0.354 4.947 3.960 1.054 0.000 0.319 277 G HA3 0.354 4.947 3.960 1.054 0.000 0.319 277 G C -2.019 173.038 174.900 0.262 0.000 1.171 277 G CA -0.348 44.830 45.100 0.129 0.000 0.920 277 G HN 0.568 nan 8.290 nan 0.000 0.499 278 Y N 0.161 120.515 120.300 0.090 0.000 2.391 278 Y HA 0.605 5.787 4.550 1.054 0.000 0.341 278 Y C -0.836 175.100 175.900 0.061 0.000 0.965 278 Y CA -0.969 57.208 58.100 0.130 0.000 1.067 278 Y CB 2.232 40.767 38.460 0.123 0.000 1.199 278 Y HN 0.401 nan 8.280 nan 0.000 0.450 279 V N 5.776 125.415 119.914 -0.458 0.000 2.711 279 V HA 0.316 5.068 4.120 1.054 0.000 0.304 279 V C -1.038 174.752 176.094 -0.507 0.000 1.097 279 V CA -1.037 61.054 62.300 -0.349 0.000 0.906 279 V CB 1.959 33.738 31.823 -0.073 0.000 1.015 279 V HN 0.760 nan 8.190 nan 0.000 0.427 280 E N 3.834 123.796 120.200 -0.397 0.000 3.406 280 E HA 0.484 5.466 4.350 1.054 0.000 0.210 280 E C -0.928 175.589 176.600 -0.138 0.000 1.167 280 E CA -0.212 56.009 56.400 -0.299 0.000 1.132 280 E CB 1.153 30.693 29.700 -0.267 0.000 1.309 280 E HN 0.726 nan 8.360 nan 0.000 0.424 281 E N 1.241 121.381 120.200 -0.100 0.000 2.347 281 E HA 0.094 5.077 4.350 1.054 0.000 0.285 281 E C -1.444 175.119 176.600 -0.062 0.000 0.925 281 E CA -0.769 55.592 56.400 -0.064 0.000 0.779 281 E CB 1.587 31.255 29.700 -0.054 0.000 1.233 281 E HN 0.151 nan 8.360 nan 0.000 0.414 282 D N 3.704 124.070 120.400 -0.056 0.000 2.422 282 D HA 0.004 5.276 4.640 1.054 0.000 0.283 282 D C -0.139 176.093 176.300 -0.114 0.000 1.428 282 D CA 1.073 55.036 54.000 -0.062 0.000 1.117 282 D CB 0.007 40.778 40.800 -0.048 0.000 1.120 282 D HN 0.253 nan 8.370 nan 0.000 0.543 283 L N 0.835 121.955 121.223 -0.173 0.000 2.299 283 L HA 0.671 5.643 4.340 1.054 0.000 0.268 283 L C 0.135 176.747 176.870 -0.430 0.000 1.012 283 L CA -1.259 53.366 54.840 -0.358 0.000 0.816 283 L CB 1.816 43.538 42.059 -0.562 0.000 1.355 283 L HN 0.044 nan 8.230 nan 0.000 0.457 284 V N -3.169 116.363 119.914 -0.638 0.000 2.851 284 V HA 0.290 5.043 4.120 1.054 0.000 0.307 284 V C 0.616 176.224 176.094 -0.810 0.000 1.129 284 V CA -0.160 61.818 62.300 -0.538 0.000 0.932 284 V CB 1.137 32.804 31.823 -0.258 0.000 1.024 284 V HN 0.927 nan 8.190 nan 0.000 0.426 285 S N 2.744 117.998 115.700 -0.742 0.000 2.615 285 S HA -0.423 4.680 4.470 1.054 0.000 0.330 285 S C 1.675 176.003 174.600 -0.454 0.000 1.300 285 S CA 3.162 61.040 58.200 -0.537 0.000 1.166 285 S CB -2.056 61.154 63.200 0.015 0.000 1.246 285 S HN 1.692 nan 8.310 nan 0.000 0.442 286 T N 1.622 115.988 114.554 -0.313 0.000 2.699 286 T HA -0.152 4.831 4.350 1.054 0.000 0.268 286 T C 1.313 175.862 174.700 -0.252 0.000 1.036 286 T CA 1.519 63.482 62.100 -0.227 0.000 1.147 286 T CB -0.949 67.812 68.868 -0.179 0.000 0.862 286 T HN 0.506 nan 8.240 nan 0.000 0.446 287 D N 0.502 120.666 120.400 -0.393 0.000 2.411 287 D HA -0.003 5.269 4.640 1.054 0.000 0.226 287 D C 0.911 177.188 176.300 -0.037 0.000 0.988 287 D CA 0.706 54.523 54.000 -0.304 0.000 0.938 287 D CB -0.275 40.272 40.800 -0.421 0.000 0.883 287 D HN 0.560 nan 8.370 nan 0.000 0.525 288 F N -0.248 119.558 119.950 -0.240 0.000 2.706 288 F HA 0.087 5.246 4.527 1.054 0.000 0.313 288 F C 0.767 176.537 175.800 -0.050 0.000 1.096 288 F CA -0.497 57.418 58.000 -0.143 0.000 1.219 288 F CB 1.056 39.956 39.000 -0.166 0.000 1.051 288 F HN -0.319 nan 8.300 nan 0.000 0.568 289 V N 1.863 121.825 119.914 0.080 0.000 2.409 289 V HA 0.202 4.955 4.120 1.054 0.000 0.270 289 V C 0.954 177.024 176.094 -0.041 0.000 1.019 289 V CA 1.419 63.722 62.300 0.004 0.000 1.066 289 V CB -0.112 31.644 31.823 -0.112 0.000 1.021 289 V HN 0.648 nan 8.190 nan 0.000 0.476 290 G N 4.187 112.973 108.800 -0.023 0.000 2.205 290 G HA2 -0.171 4.422 3.960 1.054 0.000 0.180 290 G HA3 -0.171 4.422 3.960 1.054 0.000 0.180 290 G C -0.146 174.846 174.900 0.154 0.000 1.004 290 G CA -0.169 44.775 45.100 -0.260 0.000 0.670 290 G HN 0.678 nan 8.290 nan 0.000 0.496 291 D N 1.339 121.916 120.400 0.294 0.000 2.358 291 D HA 0.470 5.742 4.640 1.054 0.000 0.258 291 D C 1.742 178.287 176.300 0.409 0.000 1.223 291 D CA 0.810 54.978 54.000 0.279 0.000 0.886 291 D CB 0.887 41.751 40.800 0.107 0.000 1.120 291 D HN 0.258 nan 8.370 nan 0.000 0.482 292 S N 2.640 118.524 115.700 0.306 0.000 2.660 292 S HA 0.078 5.180 4.470 1.054 0.000 0.223 292 S C 0.783 175.404 174.600 0.035 0.000 0.963 292 S CA -0.199 58.063 58.200 0.103 0.000 0.932 292 S CB 0.174 63.409 63.200 0.059 0.000 0.775 292 S HN 0.256 nan 8.310 nan 0.000 0.531 293 R N 0.904 121.446 120.500 0.071 0.000 2.486 293 R HA 0.569 5.542 4.340 1.054 0.000 0.286 293 R C 1.199 177.543 176.300 0.072 0.000 0.999 293 R CA -0.035 56.093 56.100 0.046 0.000 0.993 293 R CB 0.758 31.077 30.300 0.031 0.000 1.084 293 R HN 0.071 nan 8.270 nan 0.000 0.487 294 S N -0.158 115.573 115.700 0.051 0.000 2.338 294 S HA -0.079 5.024 4.470 1.054 0.000 0.218 294 S C 0.622 175.268 174.600 0.077 0.000 1.032 294 S CA 1.140 59.373 58.200 0.054 0.000 0.999 294 S CB 0.017 63.225 63.200 0.013 0.000 0.905 294 S HN 0.557 nan 8.310 nan 0.000 0.439 295 S N 0.042 115.782 115.700 0.067 0.000 2.532 295 S HA 0.639 5.741 4.470 1.054 0.000 0.299 295 S C -1.182 173.494 174.600 0.128 0.000 1.105 295 S CA -0.784 57.480 58.200 0.107 0.000 1.018 295 S CB 0.462 63.692 63.200 0.051 0.000 1.021 295 S HN 0.086 nan 8.310 nan 0.000 0.483 296 I N 4.557 125.231 120.570 0.173 0.000 2.412 296 I HA 0.493 5.295 4.170 1.054 0.000 0.296 296 I C -0.655 175.662 176.117 0.333 0.000 0.987 296 I CA -0.511 60.866 61.300 0.128 0.000 1.180 296 I CB 1.356 39.252 38.000 -0.172 0.000 1.340 296 I HN 0.616 nan 8.210 nan 0.000 0.455 297 F N 5.805 125.839 119.950 0.140 0.000 2.361 297 F HA 0.367 5.527 4.527 1.054 0.000 0.364 297 F C 0.023 175.905 175.800 0.137 0.000 1.117 297 F CA -1.275 56.831 58.000 0.176 0.000 1.071 297 F CB 0.560 39.703 39.000 0.239 0.000 1.188 297 F HN 0.403 nan 8.300 nan 0.000 0.464 298 D N 5.206 125.634 120.400 0.046 0.000 2.441 298 D HA 0.284 5.556 4.640 1.054 0.000 0.221 298 D C 0.785 176.767 176.300 -0.529 0.000 1.156 298 D CA 0.130 54.089 54.000 -0.070 0.000 0.896 298 D CB 1.419 42.419 40.800 0.333 0.000 1.028 298 D HN 0.699 nan 8.370 nan 0.000 0.509 299 A N 4.205 126.509 122.820 -0.860 0.000 2.168 299 A HA -0.088 4.865 4.320 1.054 0.000 0.215 299 A C 1.834 179.321 177.584 -0.162 0.000 1.152 299 A CA 0.899 52.464 52.037 -0.786 0.000 0.716 299 A CB 0.069 18.649 19.000 -0.700 0.000 0.794 299 A HN 0.490 nan 8.150 nan 0.000 0.465 300 K N -0.801 119.542 120.400 -0.096 0.000 2.308 300 K HA 0.247 5.199 4.320 1.054 0.000 0.197 300 K C 2.146 178.784 176.600 0.065 0.000 1.049 300 K CA 0.688 56.992 56.287 0.028 0.000 0.991 300 K CB -0.005 32.490 32.500 -0.008 0.000 0.836 300 K HN 0.343 nan 8.250 nan 0.000 0.500 301 A N 2.045 124.906 122.820 0.068 0.000 1.929 301 A HA 0.046 4.999 4.320 1.054 0.000 0.216 301 A C 1.484 179.109 177.584 0.068 0.000 1.176 301 A CA 1.099 53.184 52.037 0.081 0.000 0.628 301 A CB -0.862 18.215 19.000 0.128 0.000 0.816 301 A HN 0.313 nan 8.150 nan 0.000 0.444 302 G N -1.063 107.822 108.800 0.141 0.000 2.716 302 G HA2 0.382 4.975 3.960 1.054 0.000 0.251 302 G HA3 0.382 4.975 3.960 1.054 0.000 0.251 302 G C -0.453 174.353 174.900 -0.156 0.000 1.224 302 G CA 0.582 45.762 45.100 0.132 0.000 0.891 302 G HN 0.766 nan 8.290 nan 0.000 0.561 303 I N -1.351 119.010 120.570 -0.349 0.000 2.908 303 I HA 0.682 5.484 4.170 1.054 0.000 0.300 303 I C -0.789 175.027 176.117 -0.501 0.000 1.385 303 I CA -0.745 60.275 61.300 -0.467 0.000 1.004 303 I CB 2.051 39.912 38.000 -0.233 0.000 1.309 303 I HN 0.917 nan 8.210 nan 0.000 0.449 304 A N 5.595 128.135 122.820 -0.465 0.000 2.381 304 A HA 0.614 5.566 4.320 1.054 0.000 0.299 304 A C -0.394 177.092 177.584 -0.162 0.000 1.049 304 A CA -0.430 51.438 52.037 -0.282 0.000 0.715 304 A CB 1.243 20.126 19.000 -0.196 0.000 1.222 304 A HN 0.953 nan 8.150 nan 0.000 0.428 305 L N 1.873 123.020 121.223 -0.126 0.000 2.270 305 L HA 0.235 5.208 4.340 1.054 0.000 0.210 305 L C 0.442 177.332 176.870 0.034 0.000 1.104 305 L CA 1.979 56.807 54.840 -0.021 0.000 0.804 305 L CB -0.807 41.293 42.059 0.069 0.000 0.937 305 L HN 0.991 nan 8.230 nan 0.000 0.450 306 N N -4.110 114.616 118.700 0.044 0.000 3.413 306 N HA 0.067 5.439 4.740 1.054 0.000 0.273 306 N C -0.789 174.752 175.510 0.051 0.000 1.458 306 N CA -0.136 52.947 53.050 0.055 0.000 0.860 306 N CB -0.412 38.122 38.487 0.078 0.000 1.556 306 N HN -0.182 nan 8.380 nan 0.000 0.475 307 D N -0.788 119.630 120.400 0.030 0.000 2.332 307 D HA 0.109 5.382 4.640 1.054 0.000 0.244 307 D C -0.221 176.082 176.300 0.005 0.000 1.136 307 D CA 0.359 54.355 54.000 -0.006 0.000 0.884 307 D CB -0.478 40.302 40.800 -0.033 0.000 0.906 307 D HN 0.428 nan 8.370 nan 0.000 0.520 308 N N -0.277 118.465 118.700 0.071 0.000 2.036 308 N HA 0.010 5.382 4.740 1.054 0.000 0.228 308 N C -0.792 174.851 175.510 0.222 0.000 1.368 308 N CA -0.203 52.907 53.050 0.099 0.000 0.846 308 N CB 1.522 40.048 38.487 0.066 0.000 1.145 308 N HN 0.003 nan 8.380 nan 0.000 0.502 309 F N 1.706 121.665 119.950 0.014 0.000 2.689 309 F HA 0.537 5.696 4.527 1.054 0.000 0.332 309 F C -1.399 174.417 175.800 0.026 0.000 1.209 309 F CA -1.020 56.994 58.000 0.023 0.000 1.028 309 F CB 0.931 39.939 39.000 0.013 0.000 1.291 309 F HN -0.299 nan 8.300 nan 0.000 0.500 310 V N 5.577 125.376 119.914 -0.191 0.000 3.181 310 V HA 0.656 5.409 4.120 1.054 0.000 0.308 310 V C -1.798 174.139 176.094 -0.262 0.000 1.214 310 V CA -0.806 61.354 62.300 -0.233 0.000 1.053 310 V CB 2.532 34.360 31.823 0.008 0.000 1.069 310 V HN 0.778 nan 8.190 nan 0.000 0.441 311 K N 3.575 123.865 120.400 -0.184 0.000 2.507 311 K HA 0.663 5.615 4.320 1.054 0.000 0.252 311 K C -2.065 174.561 176.600 0.044 0.000 0.943 311 K CA -0.589 55.637 56.287 -0.102 0.000 0.808 311 K CB 1.513 33.920 32.500 -0.156 0.000 1.142 311 K HN 0.682 nan 8.250 nan 0.000 0.426 312 L N 4.261 125.554 121.223 0.116 0.000 2.341 312 L HA 0.519 5.492 4.340 1.054 0.000 0.278 312 L C -0.729 176.267 176.870 0.210 0.000 1.005 312 L CA -1.334 53.662 54.840 0.259 0.000 0.818 312 L CB 2.067 44.264 42.059 0.230 0.000 1.259 312 L HN 0.328 nan 8.230 nan 0.000 0.418 313 V N 2.281 122.364 119.914 0.283 0.000 2.398 313 V HA 0.733 5.486 4.120 1.054 0.000 0.286 313 V C 0.085 176.328 176.094 0.248 0.000 1.026 313 V CA -0.467 61.923 62.300 0.149 0.000 0.868 313 V CB 1.451 33.301 31.823 0.044 0.000 0.982 313 V HN 0.836 nan 8.190 nan 0.000 0.443 314 A N 4.597 127.504 122.820 0.144 0.000 2.357 314 A HA 0.716 5.668 4.320 1.054 0.000 0.295 314 A C -1.058 176.644 177.584 0.196 0.000 1.121 314 A CA -0.610 51.574 52.037 0.245 0.000 0.742 314 A CB 0.572 19.706 19.000 0.223 0.000 1.181 314 A HN 0.764 nan 8.150 nan 0.000 0.454 315 W N 0.918 122.396 121.300 0.296 0.000 2.049 315 W HA 0.529 5.821 4.660 1.053 0.000 0.356 315 W C 0.016 176.723 176.519 0.313 0.000 1.323 315 W CA 1.077 58.601 57.345 0.298 0.000 1.336 315 W CB 0.505 30.270 29.460 0.508 0.000 1.176 315 W HN 0.744 nan 8.180 nan 0.000 0.623 316 Y N -0.866 119.685 120.300 0.418 0.000 2.288 316 Y HA 0.106 5.288 4.550 1.053 0.000 0.319 316 Y C -1.277 174.757 175.900 0.224 0.000 1.349 316 Y CA -1.682 56.552 58.100 0.224 0.000 1.287 316 Y CB -0.278 38.252 38.460 0.115 0.000 1.296 316 Y HN 0.329 nan 8.280 nan 0.000 0.431 317 D N 4.908 125.501 120.400 0.322 0.000 2.342 317 D HA 0.007 5.280 4.640 1.054 0.000 0.260 317 D C 0.925 177.417 176.300 0.320 0.000 1.278 317 D CA 0.582 54.748 54.000 0.277 0.000 0.910 317 D CB 0.716 41.729 40.800 0.356 0.000 1.079 317 D HN 0.838 nan 8.370 nan 0.000 0.496 318 N N 4.043 122.871 118.700 0.213 0.000 2.137 318 N HA -0.235 5.138 4.740 1.054 0.000 0.190 318 N C 0.842 176.545 175.510 0.322 0.000 1.017 318 N CA 1.311 54.537 53.050 0.295 0.000 0.859 318 N CB -0.038 38.576 38.487 0.211 0.000 1.002 318 N HN 0.568 nan 8.380 nan 0.000 0.428 319 E N -0.061 120.329 120.200 0.316 0.000 2.022 319 E HA -0.046 4.936 4.350 1.054 0.000 0.190 319 E C 1.881 178.679 176.600 0.331 0.000 0.973 319 E CA 0.248 56.843 56.400 0.325 0.000 0.816 319 E CB -0.408 29.496 29.700 0.341 0.000 0.781 319 E HN 0.356 nan 8.360 nan 0.000 0.456 320 W N 1.721 123.087 121.300 0.111 0.000 2.329 320 W HA -0.177 5.116 4.660 1.055 0.000 0.324 320 W C 2.291 178.848 176.519 0.063 0.000 1.222 320 W CA 1.690 59.053 57.345 0.030 0.000 1.270 320 W CB -0.427 29.084 29.460 0.085 0.000 1.167 320 W HN 0.172 nan 8.180 nan 0.000 0.467 321 G N -0.509 108.426 108.800 0.225 0.000 2.476 321 G HA2 -0.416 4.177 3.960 1.054 0.000 0.218 321 G HA3 -0.416 4.177 3.960 1.054 0.000 0.218 321 G C 1.194 176.130 174.900 0.061 0.000 1.164 321 G CA 1.389 46.547 45.100 0.098 0.000 0.768 321 G HN 0.409 nan 8.290 nan 0.000 0.560 322 Y N 2.188 122.497 120.300 0.015 0.000 2.181 322 Y HA -0.114 5.060 4.550 1.041 0.000 0.288 322 Y C 3.051 178.897 175.900 -0.089 0.000 1.146 322 Y CA 1.436 59.527 58.100 -0.016 0.000 1.164 322 Y CB -0.483 38.003 38.460 0.042 0.000 0.982 322 Y HN 0.231 nan 8.280 nan 0.000 0.515 323 S N 0.591 116.156 115.700 -0.226 0.000 2.419 323 S HA -0.175 4.928 4.470 1.054 0.000 0.233 323 S C 1.707 176.038 174.600 -0.449 0.000 1.016 323 S CA 1.205 59.171 58.200 -0.390 0.000 0.974 323 S CB -0.290 62.716 63.200 -0.323 0.000 0.786 323 S HN 0.575 nan 8.310 nan 0.000 0.492 324 N N 0.967 119.402 118.700 -0.442 0.000 2.290 324 N HA 0.063 5.436 4.740 1.054 0.000 0.179 324 N C 1.577 176.921 175.510 -0.277 0.000 1.016 324 N CA 0.492 53.305 53.050 -0.395 0.000 0.871 324 N CB -0.102 38.153 38.487 -0.387 0.000 0.987 324 N HN 0.192 nan 8.380 nan 0.000 0.431 325 R N 1.089 121.448 120.500 -0.237 0.000 2.193 325 R HA 0.011 4.984 4.340 1.054 0.000 0.229 325 R C 2.055 178.205 176.300 -0.250 0.000 1.110 325 R CA 0.276 56.269 56.100 -0.177 0.000 0.988 325 R CB -0.868 29.398 30.300 -0.056 0.000 0.871 325 R HN 0.132 nan 8.270 nan 0.000 0.458 326 V N 0.882 120.571 119.914 -0.375 0.000 2.239 326 V HA -0.211 4.542 4.120 1.054 0.000 0.242 326 V C 2.256 178.199 176.094 -0.251 0.000 1.038 326 V CA 1.562 63.650 62.300 -0.353 0.000 1.002 326 V CB -0.426 31.149 31.823 -0.414 0.000 0.641 326 V HN 0.037 nan 8.190 nan 0.000 0.449 327 I N 0.679 121.102 120.570 -0.244 0.000 2.179 327 I HA -0.231 4.572 4.170 1.054 0.000 0.242 327 I C 2.086 178.088 176.117 -0.191 0.000 1.088 327 I CA 1.708 62.884 61.300 -0.207 0.000 1.357 327 I CB -0.751 37.135 38.000 -0.190 0.000 1.051 327 I HN 0.288 nan 8.210 nan 0.000 0.409 328 D N 0.052 120.346 120.400 -0.178 0.000 2.239 328 D HA -0.229 5.044 4.640 1.054 0.000 0.202 328 D C 2.082 178.303 176.300 -0.132 0.000 0.993 328 D CA 1.089 55.005 54.000 -0.139 0.000 0.874 328 D CB -0.192 40.535 40.800 -0.122 0.000 0.922 328 D HN 0.235 nan 8.370 nan 0.000 0.464 329 L N -0.379 120.745 121.223 -0.165 0.000 2.095 329 L HA -0.009 4.964 4.340 1.054 0.000 0.204 329 L C 1.717 178.461 176.870 -0.211 0.000 1.080 329 L CA 0.884 55.609 54.840 -0.191 0.000 0.759 329 L CB -0.066 41.872 42.059 -0.201 0.000 0.914 329 L HN -0.055 nan 8.230 nan 0.000 0.439 330 I N -0.214 120.210 120.570 -0.244 0.000 2.335 330 I HA -0.279 4.523 4.170 1.054 0.000 0.251 330 I C 2.528 178.429 176.117 -0.361 0.000 1.129 330 I CA 1.343 62.413 61.300 -0.383 0.000 1.402 330 I CB -0.497 37.237 38.000 -0.444 0.000 1.069 330 I HN 0.159 nan 8.210 nan 0.000 0.424 331 R N -1.003 119.358 120.500 -0.232 0.000 2.152 331 R HA -0.201 4.772 4.340 1.054 0.000 0.232 331 R C 2.302 178.530 176.300 -0.121 0.000 1.117 331 R CA 1.151 57.149 56.100 -0.170 0.000 0.981 331 R CB -0.424 29.801 30.300 -0.124 0.000 0.870 331 R HN 0.488 nan 8.270 nan 0.000 0.451 332 H N 0.380 119.325 119.070 -0.209 0.000 2.399 332 H HA 0.116 5.305 4.556 1.055 0.000 0.300 332 H C 1.722 176.947 175.328 -0.173 0.000 1.048 332 H CA 1.062 57.001 56.048 -0.183 0.000 1.370 332 H CB 0.198 29.825 29.762 -0.225 0.000 1.428 332 H HN 0.084 nan 8.280 nan 0.000 0.534 333 M N -0.068 119.526 119.600 -0.010 0.000 2.549 333 M HA 0.005 5.118 4.480 1.054 0.000 0.260 333 M C 2.015 178.420 176.300 0.175 0.000 1.076 333 M CA 1.028 56.354 55.300 0.042 0.000 1.090 333 M CB 0.192 32.781 32.600 -0.019 0.000 1.418 333 M HN 0.295 nan 8.290 nan 0.000 0.486 334 A N -0.238 122.571 122.820 -0.018 0.000 2.197 334 A HA 0.094 5.047 4.320 1.054 0.000 0.210 334 A C 1.818 179.399 177.584 -0.005 0.000 1.180 334 A CA 0.225 52.265 52.037 0.005 0.000 0.846 334 A CB 0.079 18.977 19.000 -0.170 0.000 0.884 334 A HN 0.310 nan 8.150 nan 0.000 0.487 335 K N 0.111 120.474 120.400 -0.061 0.000 2.404 335 K HA 0.120 5.073 4.320 1.054 0.000 0.194 335 K C -0.111 176.445 176.600 -0.073 0.000 1.023 335 K CA 0.281 56.514 56.287 -0.090 0.000 1.094 335 K CB 0.299 32.702 32.500 -0.163 0.000 0.841 335 K HN 0.349 nan 8.250 nan 0.000 0.523 336 T N 0.000 114.553 114.554 -0.002 0.000 3.816 336 T HA 0.000 4.983 4.350 1.054 0.000 0.228 336 T CA 0.000 62.123 62.100 0.039 0.000 1.349 336 T CB 0.000 68.981 68.868 0.188 0.000 0.612 336 T HN 0.000 nan 8.240 nan 0.000 0.658