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 2ixp_1_C DATA FIRST_RESID 2 DATA SEQUENCE SLDRVDWPHA TFSTPVKRIF DTQTTLDFQS SLAIHRIKYH LHKYTTLISH DATA SEQUENCE CSDPDPHATA SSIAMVNGLM GVLDKLAHLI DETPPLPGPR RYGNLACREW DATA SEQUENCE HHKLDERLPQ WLQEMLPSEY HEVVPELQYY LGNSFGSSTR LDYGTGHELS DATA SEQUENCE FMATVAALDM LGMFPHMRGA DVFLLFNKYY TIMRRLILTY TLEPAGSHGV DATA SEQUENCE WGLDDHFHLV YILGSSQWQL LDAQAPLQPR EILDKSLVRE YKDTNFYCQG DATA SEQUENCE INFINEVKMG PFEEHSPILY DIAVTVPRWS KVCKGLLKMY SVEVLKKFPV DATA SEQUENCE VQHFWFGTGF FPWVNI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.561 174.600 -0.065 0.000 1.055 2 S CA 0.000 58.178 58.200 -0.037 0.000 1.107 2 S CB 0.000 63.180 63.200 -0.034 0.000 0.593 3 L N 1.284 122.423 121.223 -0.140 0.000 2.591 3 L HA 0.215 4.551 4.340 -0.006 0.000 0.228 3 L C 1.242 177.858 176.870 -0.424 0.000 1.133 3 L CA 1.017 55.727 54.840 -0.217 0.000 0.880 3 L CB -0.556 41.392 42.059 -0.186 0.000 1.033 3 L HN 0.941 nan 8.230 nan 0.000 0.450 4 D N -1.307 118.903 120.400 -0.315 0.000 2.399 4 D HA 0.003 4.640 4.640 -0.006 0.000 0.269 4 D C 0.824 177.108 176.300 -0.027 0.000 1.105 4 D CA -0.092 53.703 54.000 -0.342 0.000 0.844 4 D CB 0.673 41.164 40.800 -0.515 0.000 1.372 4 D HN -0.007 nan 8.370 nan 0.000 0.517 5 R N 1.029 121.534 120.500 0.008 0.000 2.502 5 R HA 0.419 4.755 4.340 -0.006 0.000 0.298 5 R C -1.283 175.081 176.300 0.105 0.000 1.018 5 R CA -0.738 55.411 56.100 0.082 0.000 0.899 5 R CB 2.879 33.227 30.300 0.080 0.000 1.181 5 R HN -0.048 nan 8.270 nan 0.000 0.444 6 V N 3.022 123.031 119.914 0.159 0.000 2.599 6 V HA -0.093 4.024 4.120 -0.006 0.000 0.300 6 V C 0.572 176.797 176.094 0.219 0.000 1.034 6 V CA 0.722 63.122 62.300 0.167 0.000 1.115 6 V CB 0.853 32.799 31.823 0.205 0.000 0.934 6 V HN 0.680 nan 8.190 nan 0.000 0.485 7 D N 6.574 127.071 120.400 0.161 0.000 2.813 7 D HA -0.061 4.576 4.640 -0.006 0.000 0.248 7 D C 0.336 176.752 176.300 0.193 0.000 1.254 7 D CA 0.063 54.154 54.000 0.152 0.000 0.921 7 D CB -0.167 40.687 40.800 0.090 0.000 1.118 7 D HN 0.614 nan 8.370 nan 0.000 0.450 8 W N 1.674 123.026 121.300 0.087 0.000 2.443 8 W HA 0.006 4.663 4.660 -0.006 0.000 0.335 8 W C -1.568 174.956 176.519 0.009 0.000 1.382 8 W CA -1.191 56.181 57.345 0.045 0.000 1.305 8 W CB 0.711 30.208 29.460 0.063 0.000 1.283 8 W HN 0.248 nan 8.180 nan 0.000 0.567 9 P HA -0.029 nan 4.420 nan 0.000 0.221 9 P C 0.011 176.970 177.300 -0.569 0.000 1.152 9 P CA 1.012 63.471 63.100 -1.067 0.000 0.851 9 P CB 0.099 31.252 31.700 -0.912 0.000 0.833 10 H N 0.754 119.671 119.070 -0.254 0.000 3.460 10 H HA 0.494 5.046 4.556 -0.006 0.000 0.238 10 H C -0.322 174.968 175.328 -0.063 0.000 1.752 10 H CA -0.113 55.846 56.048 -0.149 0.000 1.503 10 H CB -0.780 28.917 29.762 -0.108 0.000 1.830 10 H HN 0.183 nan 8.280 nan 0.000 0.614 11 A N 1.902 124.770 122.820 0.080 0.000 2.530 11 A HA 0.349 4.665 4.320 -0.006 0.000 0.297 11 A C -0.353 177.346 177.584 0.193 0.000 1.059 11 A CA -0.939 51.165 52.037 0.112 0.000 0.782 11 A CB 0.901 19.964 19.000 0.106 0.000 1.301 11 A HN 0.331 nan 8.150 nan 0.000 0.394 12 T N 1.645 116.283 114.554 0.140 0.000 2.902 12 T HA 0.767 5.114 4.350 -0.006 0.000 0.283 12 T C -0.581 174.268 174.700 0.248 0.000 1.009 12 T CA -0.141 62.098 62.100 0.231 0.000 1.051 12 T CB 0.648 69.591 68.868 0.126 0.000 0.999 12 T HN 0.341 nan 8.240 nan 0.000 0.474 13 F N 1.112 121.075 119.950 0.021 0.000 2.541 13 F HA 0.768 5.291 4.527 -0.005 0.000 0.331 13 F C 0.805 176.642 175.800 0.062 0.000 1.057 13 F CA -0.812 57.209 58.000 0.035 0.000 0.975 13 F CB 1.939 40.958 39.000 0.032 0.000 1.246 13 F HN 0.764 nan 8.300 nan 0.000 0.484 14 S N -1.832 114.014 115.700 0.243 0.000 2.636 14 S HA 0.452 4.918 4.470 -0.006 0.000 0.268 14 S C -1.275 173.420 174.600 0.158 0.000 1.159 14 S CA -1.198 57.101 58.200 0.164 0.000 0.815 14 S CB 1.050 64.314 63.200 0.107 0.000 1.130 14 S HN 0.396 nan 8.310 nan 0.000 0.471 15 T N 3.900 118.518 114.554 0.107 0.000 2.853 15 T HA 0.364 4.710 4.350 -0.006 0.000 0.298 15 T C -2.245 172.475 174.700 0.034 0.000 0.978 15 T CA -0.384 61.763 62.100 0.078 0.000 1.152 15 T CB -0.233 68.667 68.868 0.054 0.000 0.914 15 T HN 0.447 nan 8.240 nan 0.000 0.539 16 P HA 0.240 nan 4.420 nan 0.000 0.270 16 P C -0.440 176.776 177.300 -0.140 0.000 1.221 16 P CA -0.280 62.782 63.100 -0.064 0.000 0.788 16 P CB 0.609 32.143 31.700 -0.278 0.000 0.904 17 V N 0.016 119.790 119.914 -0.233 0.000 3.232 17 V HA 0.289 4.406 4.120 -0.006 0.000 0.303 17 V C -0.382 175.055 176.094 -1.094 0.000 1.311 17 V CA -1.140 60.768 62.300 -0.653 0.000 1.061 17 V CB 2.505 34.117 31.823 -0.351 0.000 1.085 17 V HN 0.535 nan 8.190 nan 0.000 0.447 18 K N 1.506 120.952 120.400 -1.590 0.000 2.382 18 K HA 0.373 4.689 4.320 -0.006 0.000 0.275 18 K C 0.265 176.486 176.600 -0.632 0.000 1.009 18 K CA 0.259 55.731 56.287 -1.358 0.000 0.970 18 K CB 0.678 32.477 32.500 -1.169 0.000 0.934 18 K HN 0.562 nan 8.250 nan 0.000 0.479 19 R N 2.504 122.714 120.500 -0.482 0.000 2.676 19 R HA 0.360 4.696 4.340 -0.006 0.000 0.241 19 R C -0.534 175.509 176.300 -0.427 0.000 0.964 19 R CA 0.062 55.852 56.100 -0.516 0.000 1.054 19 R CB 0.406 30.035 30.300 -1.119 0.000 1.603 19 R HN 0.628 nan 8.270 nan 0.000 0.577 20 I N 1.383 121.785 120.570 -0.281 0.000 2.342 20 I HA 0.208 4.374 4.170 -0.006 0.000 0.291 20 I C 0.066 176.143 176.117 -0.066 0.000 1.010 20 I CA 0.134 61.416 61.300 -0.030 0.000 1.308 20 I CB 0.967 39.018 38.000 0.084 0.000 1.400 20 I HN 0.083 nan 8.210 nan 0.000 0.488 21 F N 2.686 122.804 119.950 0.280 0.000 2.671 21 F HA 0.082 4.605 4.527 -0.008 0.000 0.303 21 F C 0.311 176.211 175.800 0.167 0.000 0.935 21 F CA -0.353 57.792 58.000 0.243 0.000 1.136 21 F CB 0.668 39.702 39.000 0.056 0.000 0.929 21 F HN 0.536 nan 8.300 nan 0.000 0.659 22 D N -2.901 117.513 120.400 0.023 0.000 2.946 22 D HA 0.161 4.797 4.640 -0.006 0.000 0.337 22 D C 0.543 176.547 176.300 -0.493 0.000 1.332 22 D CA -0.177 53.569 54.000 -0.423 0.000 0.935 22 D CB 0.304 41.031 40.800 -0.121 0.000 1.440 22 D HN -0.295 nan 8.370 nan 0.000 0.540 23 T N -0.639 113.709 114.554 -0.343 0.000 2.674 23 T HA -0.157 4.189 4.350 -0.006 0.000 0.265 23 T C 1.734 176.421 174.700 -0.021 0.000 1.039 23 T CA 2.771 64.764 62.100 -0.178 0.000 1.150 23 T CB -0.371 68.420 68.868 -0.128 0.000 0.864 23 T HN 0.577 nan 8.240 nan 0.000 0.427 24 Q N 0.085 119.891 119.800 0.009 0.000 2.050 24 Q HA -0.089 4.247 4.340 -0.006 0.000 0.202 24 Q C 2.371 178.467 176.000 0.160 0.000 0.980 24 Q CA 1.960 57.805 55.803 0.071 0.000 0.840 24 Q CB -1.107 27.666 28.738 0.058 0.000 0.898 24 Q HN 0.245 nan 8.270 nan 0.000 0.424 25 T N 0.647 115.317 114.554 0.193 0.000 2.653 25 T HA -0.209 4.137 4.350 -0.006 0.000 0.268 25 T C 1.760 176.734 174.700 0.457 0.000 1.035 25 T CA 2.203 64.510 62.100 0.345 0.000 1.154 25 T CB -0.707 68.354 68.868 0.321 0.000 0.862 25 T HN 0.604 nan 8.240 nan 0.000 0.441 26 T N 2.221 116.992 114.554 0.361 0.000 2.778 26 T HA -0.052 4.294 4.350 -0.006 0.000 0.269 26 T C 1.865 176.800 174.700 0.392 0.000 1.050 26 T CA 1.123 63.477 62.100 0.424 0.000 1.137 26 T CB -0.348 68.726 68.868 0.344 0.000 0.860 26 T HN 0.349 nan 8.240 nan 0.000 0.468 27 L N 0.997 122.369 121.223 0.249 0.000 2.068 27 L HA -0.035 4.301 4.340 -0.006 0.000 0.204 27 L C 2.575 179.519 176.870 0.122 0.000 1.076 27 L CA 1.148 56.081 54.840 0.155 0.000 0.753 27 L CB -0.675 41.436 42.059 0.087 0.000 0.910 27 L HN 0.225 nan 8.230 nan 0.000 0.439 28 D N 0.534 121.024 120.400 0.150 0.000 2.158 28 D HA -0.272 4.364 4.640 -0.006 0.000 0.197 28 D C 2.004 178.197 176.300 -0.178 0.000 0.995 28 D CA 1.359 55.357 54.000 -0.004 0.000 0.846 28 D CB -0.402 40.406 40.800 0.014 0.000 0.941 28 D HN 0.259 nan 8.370 nan 0.000 0.456 29 F N 2.122 121.995 119.950 -0.129 0.000 2.225 29 F HA -0.246 4.276 4.527 -0.008 0.000 0.302 29 F C 2.240 177.961 175.800 -0.133 0.000 1.068 29 F CA 1.253 59.156 58.000 -0.161 0.000 1.327 29 F CB -0.315 38.926 39.000 0.401 0.000 1.043 29 F HN -0.202 nan 8.300 nan 0.000 0.506 30 Q N 0.301 119.908 119.800 -0.321 0.000 2.291 30 Q HA -0.125 4.211 4.340 -0.006 0.000 0.206 30 Q C 2.200 177.961 176.000 -0.399 0.000 0.976 30 Q CA 1.590 57.149 55.803 -0.406 0.000 0.875 30 Q CB -0.401 28.242 28.738 -0.159 0.000 0.927 30 Q HN 0.504 nan 8.270 nan 0.000 0.450 31 S N -1.856 113.655 115.700 -0.315 0.000 2.578 31 S HA 0.203 4.669 4.470 -0.006 0.000 0.231 31 S C 0.381 174.858 174.600 -0.204 0.000 0.994 31 S CA -0.087 58.006 58.200 -0.178 0.000 0.956 31 S CB 0.019 63.157 63.200 -0.102 0.000 0.870 31 S HN 0.204 nan 8.310 nan 0.000 0.494 32 S N 1.293 116.774 115.700 -0.364 0.000 2.576 32 S HA 0.388 4.854 4.470 -0.006 0.000 0.276 32 S C 1.030 175.582 174.600 -0.080 0.000 1.339 32 S CA -0.715 57.312 58.200 -0.289 0.000 1.039 32 S CB 0.867 63.850 63.200 -0.361 0.000 0.902 32 S HN 0.282 nan 8.310 nan 0.000 0.516 33 L N 2.938 124.173 121.223 0.020 0.000 2.043 33 L HA -0.068 4.269 4.340 -0.006 0.000 0.212 33 L C 2.652 179.648 176.870 0.211 0.000 1.075 33 L CA 2.494 57.408 54.840 0.124 0.000 0.752 33 L CB -1.573 40.545 42.059 0.098 0.000 0.891 33 L HN 0.983 nan 8.230 nan 0.000 0.432 34 A N -0.341 122.671 122.820 0.321 0.000 1.915 34 A HA -0.321 3.996 4.320 -0.006 0.000 0.220 34 A C 2.434 180.271 177.584 0.421 0.000 1.198 34 A CA 2.569 54.962 52.037 0.594 0.000 0.647 34 A CB -1.111 18.459 19.000 0.949 0.000 0.825 34 A HN 0.586 nan 8.150 nan 0.000 0.456 35 I N -1.818 118.824 120.570 0.120 0.000 2.353 35 I HA -0.190 3.977 4.170 -0.006 0.000 0.248 35 I C 2.227 178.295 176.117 -0.083 0.000 1.119 35 I CA 1.206 62.422 61.300 -0.139 0.000 1.417 35 I CB -0.252 37.321 38.000 -0.712 0.000 1.078 35 I HN 0.422 nan 8.210 nan 0.000 0.421 36 H N 0.894 120.021 119.070 0.093 0.000 2.457 36 H HA -0.051 4.501 4.556 -0.006 0.000 0.294 36 H C 2.256 177.709 175.328 0.208 0.000 1.064 36 H CA 0.988 57.105 56.048 0.116 0.000 1.330 36 H CB -0.054 29.745 29.762 0.062 0.000 1.395 36 H HN 0.403 nan 8.280 nan 0.000 0.541 37 R N 0.086 120.787 120.500 0.334 0.000 2.062 37 R HA -0.011 4.325 4.340 -0.006 0.000 0.229 37 R C 2.506 179.135 176.300 0.549 0.000 1.128 37 R CA 0.891 57.241 56.100 0.417 0.000 0.960 37 R CB -0.089 30.402 30.300 0.319 0.000 0.855 37 R HN 0.211 nan 8.270 nan 0.000 0.432 38 I N 1.381 122.203 120.570 0.420 0.000 2.163 38 I HA -0.317 3.850 4.170 -0.006 0.000 0.243 38 I C 2.207 178.473 176.117 0.248 0.000 1.085 38 I CA 1.502 62.981 61.300 0.300 0.000 1.347 38 I CB -0.297 37.767 38.000 0.106 0.000 1.044 38 I HN 0.138 nan 8.210 nan 0.000 0.408 39 K N 0.121 120.643 120.400 0.203 0.000 2.025 39 K HA -0.220 4.096 4.320 -0.006 0.000 0.207 39 K C 2.217 178.906 176.600 0.149 0.000 1.049 39 K CA 1.600 57.955 56.287 0.113 0.000 0.933 39 K CB -0.718 31.877 32.500 0.159 0.000 0.714 39 K HN 0.303 nan 8.250 nan 0.000 0.438 40 Y N 2.032 122.440 120.300 0.180 0.000 2.069 40 Y HA -0.347 4.199 4.550 -0.006 0.000 0.278 40 Y C 2.224 178.058 175.900 -0.110 0.000 1.175 40 Y CA 2.059 60.212 58.100 0.089 0.000 1.134 40 Y CB -0.329 38.148 38.460 0.029 0.000 0.965 40 Y HN 0.208 nan 8.280 nan 0.000 0.498 41 H N -0.820 118.350 119.070 0.167 0.000 2.428 41 H HA -0.084 4.468 4.556 -0.006 0.000 0.296 41 H C 1.918 176.939 175.328 -0.512 0.000 1.062 41 H CA 1.333 57.234 56.048 -0.245 0.000 1.350 41 H CB -0.454 29.271 29.762 -0.063 0.000 1.403 41 H HN 0.461 nan 8.280 nan 0.000 0.533 42 L N 0.083 121.244 121.223 -0.102 0.000 2.042 42 L HA -0.202 4.134 4.340 -0.006 0.000 0.210 42 L C 2.027 178.712 176.870 -0.309 0.000 1.076 42 L CA 1.789 56.518 54.840 -0.186 0.000 0.749 42 L CB -0.434 41.474 42.059 -0.251 0.000 0.893 42 L HN 0.318 nan 8.230 nan 0.000 0.432 43 H N 0.281 119.228 119.070 -0.205 0.000 2.293 43 H HA -0.207 4.345 4.556 -0.006 0.000 0.300 43 H C 2.222 177.378 175.328 -0.288 0.000 1.082 43 H CA 1.972 57.886 56.048 -0.224 0.000 1.308 43 H CB -0.287 29.338 29.762 -0.228 0.000 1.375 43 H HN 0.439 nan 8.280 nan 0.000 0.495 44 K N 0.658 120.827 120.400 -0.385 0.000 2.020 44 K HA -0.201 4.116 4.320 -0.006 0.000 0.212 44 K C 2.105 178.605 176.600 -0.167 0.000 1.050 44 K CA 1.783 57.837 56.287 -0.388 0.000 0.929 44 K CB -0.373 31.746 32.500 -0.636 0.000 0.714 44 K HN 0.321 nan 8.250 nan 0.000 0.443 45 Y N 0.461 120.719 120.300 -0.070 0.000 2.352 45 Y HA -0.163 4.383 4.550 -0.006 0.000 0.292 45 Y C 2.555 178.385 175.900 -0.117 0.000 1.136 45 Y CA 0.843 58.899 58.100 -0.073 0.000 1.227 45 Y CB -0.182 38.243 38.460 -0.058 0.000 0.991 45 Y HN 0.194 nan 8.280 nan 0.000 0.545 46 T N -0.767 113.795 114.554 0.014 0.000 2.701 46 T HA -0.168 4.178 4.350 -0.006 0.000 0.263 46 T C 1.890 176.568 174.700 -0.037 0.000 1.040 46 T CA 1.938 64.028 62.100 -0.015 0.000 1.147 46 T CB -0.594 68.266 68.868 -0.014 0.000 0.865 46 T HN 0.348 nan 8.240 nan 0.000 0.426 47 T N 2.706 117.228 114.554 -0.054 0.000 2.684 47 T HA -0.024 4.322 4.350 -0.006 0.000 0.267 47 T C 2.002 176.534 174.700 -0.280 0.000 1.036 47 T CA 0.968 63.010 62.100 -0.096 0.000 1.148 47 T CB -0.564 68.261 68.868 -0.071 0.000 0.863 47 T HN 0.197 nan 8.240 nan 0.000 0.436 48 L N 0.314 121.382 121.223 -0.258 0.000 1.989 48 L HA -0.042 4.294 4.340 -0.006 0.000 0.211 48 L C 2.546 179.182 176.870 -0.390 0.000 1.071 48 L CA 1.341 55.939 54.840 -0.403 0.000 0.749 48 L CB -0.468 41.566 42.059 -0.042 0.000 0.890 48 L HN 0.263 nan 8.230 nan 0.000 0.431 49 I N 0.076 120.566 120.570 -0.133 0.000 2.567 49 I HA -0.238 3.928 4.170 -0.006 0.000 0.257 49 I C 2.233 178.320 176.117 -0.050 0.000 1.184 49 I CA 1.367 62.645 61.300 -0.037 0.000 1.451 49 I CB 0.038 38.065 38.000 0.044 0.000 1.089 49 I HN 0.361 nan 8.210 nan 0.000 0.441 50 S N -0.895 114.750 115.700 -0.092 0.000 2.727 50 S HA -0.092 4.374 4.470 -0.006 0.000 0.226 50 S C 1.297 175.977 174.600 0.134 0.000 0.963 50 S CA 0.286 58.489 58.200 0.004 0.000 0.950 50 S CB -0.521 62.692 63.200 0.021 0.000 0.779 50 S HN 0.499 nan 8.310 nan 0.000 0.532 51 H N -0.382 118.705 119.070 0.029 0.000 2.604 51 H HA 0.334 4.887 4.556 -0.006 0.000 0.273 51 H C 0.625 175.954 175.328 0.001 0.000 0.971 51 H CA -1.047 55.014 56.048 0.021 0.000 1.249 51 H CB -0.408 29.372 29.762 0.030 0.000 1.449 51 H HN 0.516 nan 8.280 nan 0.000 0.512 52 C N 3.609 122.970 119.300 0.100 0.000 2.582 52 C HA 0.211 4.667 4.460 -0.006 0.000 0.477 52 C C 1.835 176.786 174.990 -0.065 0.000 1.221 52 C CA 0.083 59.098 59.018 -0.004 0.000 1.572 52 C CB -2.392 25.328 27.740 -0.032 0.000 1.866 52 C HN 0.552 nan 8.230 nan 0.000 0.594 53 S N -0.332 115.369 115.700 0.002 0.000 2.547 53 S HA -0.086 4.381 4.470 -0.006 0.000 0.235 53 S C 0.482 175.105 174.600 0.039 0.000 0.980 53 S CA 1.255 59.492 58.200 0.062 0.000 0.941 53 S CB -0.128 63.158 63.200 0.145 0.000 0.763 53 S HN 0.791 nan 8.310 nan 0.000 0.532 54 D N 1.307 121.659 120.400 -0.079 0.000 3.407 54 D HA 0.272 4.908 4.640 -0.006 0.000 0.291 54 D C -2.750 173.446 176.300 -0.173 0.000 1.309 54 D CA -1.329 52.628 54.000 -0.072 0.000 0.747 54 D CB 0.672 41.458 40.800 -0.022 0.000 1.343 54 D HN 0.160 nan 8.370 nan 0.000 0.631 55 P HA 0.154 nan 4.420 nan 0.000 0.271 55 P C -0.130 176.987 177.300 -0.305 0.000 1.233 55 P CA -0.210 62.589 63.100 -0.502 0.000 0.789 55 P CB 0.840 31.762 31.700 -1.297 0.000 0.951 56 D N 1.752 122.034 120.400 -0.197 0.000 2.365 56 D HA 0.080 4.716 4.640 -0.006 0.000 0.237 56 D C -1.199 175.105 176.300 0.008 0.000 1.190 56 D CA -2.264 51.685 54.000 -0.085 0.000 0.867 56 D CB 0.623 41.392 40.800 -0.051 0.000 1.050 56 D HN 0.135 nan 8.370 nan 0.000 0.491 57 P HA -0.140 nan 4.420 nan 0.000 0.218 57 P C 0.433 177.891 177.300 0.263 0.000 1.149 57 P CA 1.184 64.389 63.100 0.175 0.000 0.817 57 P CB 0.008 31.828 31.700 0.201 0.000 0.785 58 H N -0.740 118.341 119.070 0.017 0.000 2.538 58 H HA 0.462 5.014 4.556 -0.006 0.000 0.286 58 H C 0.842 176.186 175.328 0.027 0.000 1.035 58 H CA -0.903 55.156 56.048 0.019 0.000 1.169 58 H CB 0.141 29.906 29.762 0.004 0.000 1.417 58 H HN 0.122 nan 8.280 nan 0.000 0.567 59 A N 0.821 123.734 122.820 0.155 0.000 2.466 59 A HA 0.098 4.414 4.320 -0.006 0.000 0.238 59 A C 1.154 178.795 177.584 0.095 0.000 1.074 59 A CA 0.356 52.456 52.037 0.104 0.000 0.774 59 A CB 0.571 19.633 19.000 0.103 0.000 1.015 59 A HN 0.338 nan 8.150 nan 0.000 0.498 60 T N -0.599 113.997 114.554 0.069 0.000 3.057 60 T HA 0.502 4.849 4.350 -0.006 0.000 0.254 60 T C 0.331 175.057 174.700 0.044 0.000 0.965 60 T CA 0.929 63.061 62.100 0.054 0.000 0.978 60 T CB 0.069 68.963 68.868 0.044 0.000 1.169 60 T HN 1.370 nan 8.240 nan 0.000 0.489 61 A N 0.536 123.381 122.820 0.043 0.000 2.455 61 A HA 0.757 5.074 4.320 -0.006 0.000 0.300 61 A C 0.188 177.796 177.584 0.039 0.000 1.040 61 A CA -0.488 51.571 52.037 0.037 0.000 0.697 61 A CB 1.613 20.631 19.000 0.030 0.000 1.265 61 A HN 0.180 nan 8.150 nan 0.000 0.407 62 S N 0.503 116.224 115.700 0.036 0.000 2.695 62 S HA 0.150 4.616 4.470 -0.006 0.000 0.250 62 S C 1.210 175.836 174.600 0.043 0.000 1.355 62 S CA 0.827 59.049 58.200 0.037 0.000 0.965 62 S CB 0.275 63.491 63.200 0.026 0.000 0.987 62 S HN 0.885 nan 8.310 nan 0.000 0.576 63 S N -0.293 115.438 115.700 0.052 0.000 2.539 63 S HA 0.356 4.823 4.470 -0.006 0.000 0.221 63 S C 0.029 174.673 174.600 0.073 0.000 0.987 63 S CA -0.369 57.865 58.200 0.056 0.000 0.929 63 S CB -0.151 63.082 63.200 0.056 0.000 0.832 63 S HN 0.509 nan 8.310 nan 0.000 0.492 64 I N 1.592 122.215 120.570 0.088 0.000 2.395 64 I HA 0.275 4.441 4.170 -0.006 0.000 0.289 64 I C 1.351 177.534 176.117 0.111 0.000 1.023 64 I CA -0.438 60.937 61.300 0.125 0.000 1.350 64 I CB 1.227 39.342 38.000 0.192 0.000 1.409 64 I HN 0.098 nan 8.210 nan 0.000 0.507 65 A N 5.733 128.610 122.820 0.095 0.000 1.873 65 A HA -0.231 4.085 4.320 -0.006 0.000 0.218 65 A C 2.092 179.734 177.584 0.097 0.000 1.193 65 A CA 1.901 53.980 52.037 0.068 0.000 0.629 65 A CB -0.467 18.555 19.000 0.035 0.000 0.826 65 A HN 0.777 nan 8.150 nan 0.000 0.447 66 M N -0.221 119.471 119.600 0.154 0.000 2.175 66 M HA -0.074 4.402 4.480 -0.006 0.000 0.264 66 M C 2.118 178.607 176.300 0.315 0.000 1.063 66 M CA 1.617 57.043 55.300 0.210 0.000 1.119 66 M CB -0.619 32.048 32.600 0.112 0.000 1.377 66 M HN 0.441 nan 8.290 nan 0.000 0.415 67 V N -0.525 119.555 119.914 0.276 0.000 2.594 67 V HA -0.256 3.860 4.120 -0.006 0.000 0.253 67 V C 1.523 177.651 176.094 0.056 0.000 1.069 67 V CA 2.530 64.863 62.300 0.055 0.000 1.082 67 V CB -0.966 30.759 31.823 -0.162 0.000 0.680 67 V HN 0.608 nan 8.190 nan 0.000 0.469 68 N N 0.667 119.407 118.700 0.067 0.000 2.396 68 N HA 0.042 4.778 4.740 -0.006 0.000 0.180 68 N C 1.783 177.314 175.510 0.035 0.000 1.028 68 N CA 1.092 54.168 53.050 0.042 0.000 0.893 68 N CB -0.347 38.162 38.487 0.036 0.000 0.967 68 N HN 0.633 nan 8.380 nan 0.000 0.440 69 G N 0.874 109.703 108.800 0.049 0.000 2.417 69 G HA2 -0.146 3.810 3.960 -0.006 0.000 0.212 69 G HA3 -0.146 3.810 3.960 -0.006 0.000 0.212 69 G C 1.336 176.259 174.900 0.037 0.000 1.187 69 G CA 0.070 45.188 45.100 0.030 0.000 0.804 69 G HN 0.151 nan 8.290 nan 0.000 0.534 70 L N 0.118 121.384 121.223 0.071 0.000 2.187 70 L HA 0.027 4.363 4.340 -0.006 0.000 0.213 70 L C 2.604 179.516 176.870 0.069 0.000 1.100 70 L CA 1.700 56.588 54.840 0.079 0.000 0.765 70 L CB -0.358 41.761 42.059 0.099 0.000 0.904 70 L HN 0.211 nan 8.230 nan 0.000 0.437 71 M N -0.349 119.277 119.600 0.044 0.000 2.059 71 M HA -0.032 4.444 4.480 -0.006 0.000 0.259 71 M C 2.111 178.413 176.300 0.004 0.000 1.072 71 M CA 2.090 57.407 55.300 0.028 0.000 1.117 71 M CB -1.328 31.284 32.600 0.020 0.000 1.320 71 M HN 0.253 nan 8.290 nan 0.000 0.408 72 G N -1.742 107.047 108.800 -0.018 0.000 2.509 72 G HA2 -0.017 3.939 3.960 -0.006 0.000 0.218 72 G HA3 -0.017 3.939 3.960 -0.006 0.000 0.218 72 G C 1.251 176.064 174.900 -0.145 0.000 1.124 72 G CA 1.000 46.058 45.100 -0.071 0.000 0.776 72 G HN 0.423 nan 8.290 nan 0.000 0.547 73 V N 0.417 120.275 119.914 -0.093 0.000 2.685 73 V HA 0.084 4.201 4.120 -0.006 0.000 0.244 73 V C 2.739 178.774 176.094 -0.098 0.000 1.054 73 V CA 0.509 62.727 62.300 -0.137 0.000 1.076 73 V CB -0.219 31.610 31.823 0.010 0.000 0.725 73 V HN 0.298 nan 8.190 nan 0.000 0.467 74 L N 0.163 121.393 121.223 0.012 0.000 2.042 74 L HA -0.241 4.095 4.340 -0.006 0.000 0.210 74 L C 2.281 179.121 176.870 -0.050 0.000 1.076 74 L CA 2.010 56.872 54.840 0.036 0.000 0.749 74 L CB -0.764 41.349 42.059 0.090 0.000 0.893 74 L HN 0.340 nan 8.230 nan 0.000 0.432 75 D N 0.065 120.431 120.400 -0.057 0.000 2.116 75 D HA -0.208 4.428 4.640 -0.006 0.000 0.193 75 D C 2.233 178.552 176.300 0.031 0.000 0.998 75 D CA 1.413 55.401 54.000 -0.020 0.000 0.836 75 D CB 0.086 40.881 40.800 -0.008 0.000 0.951 75 D HN 0.133 nan 8.370 nan 0.000 0.449 76 K N -0.454 119.774 120.400 -0.287 0.000 2.002 76 K HA -0.104 4.213 4.320 -0.006 0.000 0.209 76 K C 2.049 178.420 176.600 -0.381 0.000 1.048 76 K CA 1.151 57.060 56.287 -0.629 0.000 0.930 76 K CB -0.229 31.305 32.500 -1.609 0.000 0.714 76 K HN 0.202 nan 8.250 nan 0.000 0.438 77 L N -1.565 119.479 121.223 -0.298 0.000 2.362 77 L HA 0.120 4.456 4.340 -0.006 0.000 0.219 77 L C 2.040 178.899 176.870 -0.017 0.000 1.134 77 L CA 1.450 56.217 54.840 -0.121 0.000 0.807 77 L CB -0.625 41.311 42.059 -0.204 0.000 0.927 77 L HN -0.035 nan 8.230 nan 0.000 0.447 78 A N 0.158 122.957 122.820 -0.035 0.000 1.873 78 A HA -0.191 4.125 4.320 -0.006 0.000 0.215 78 A C 2.032 179.619 177.584 0.005 0.000 1.186 78 A CA 1.651 53.668 52.037 -0.034 0.000 0.616 78 A CB -1.156 17.778 19.000 -0.111 0.000 0.823 78 A HN 0.618 nan 8.150 nan 0.000 0.442 79 H N -0.937 118.090 119.070 -0.071 0.000 2.539 79 H HA -0.073 4.480 4.556 -0.006 0.000 0.292 79 H C 1.597 176.941 175.328 0.026 0.000 1.069 79 H CA 1.127 57.151 56.048 -0.041 0.000 1.244 79 H CB -0.132 29.587 29.762 -0.072 0.000 1.365 79 H HN 0.320 nan 8.280 nan 0.000 0.575 80 L N -0.377 120.963 121.223 0.195 0.000 2.072 80 L HA -0.075 4.262 4.340 -0.006 0.000 0.205 80 L C 1.805 178.880 176.870 0.342 0.000 1.079 80 L CA 1.027 55.991 54.840 0.207 0.000 0.752 80 L CB -0.712 41.354 42.059 0.011 0.000 0.906 80 L HN 0.188 nan 8.230 nan 0.000 0.436 81 I N 0.297 121.106 120.570 0.399 0.000 2.113 81 I HA -0.375 3.792 4.170 -0.006 0.000 0.242 81 I C 2.089 178.276 176.117 0.116 0.000 1.057 81 I CA 1.593 63.019 61.300 0.209 0.000 1.314 81 I CB -1.000 36.954 38.000 -0.077 0.000 1.022 81 I HN 0.282 nan 8.210 nan 0.000 0.408 82 D N 0.462 120.898 120.400 0.060 0.000 2.133 82 D HA -0.232 4.405 4.640 -0.006 0.000 0.192 82 D C 1.913 178.256 176.300 0.071 0.000 1.001 82 D CA 1.322 55.343 54.000 0.036 0.000 0.844 82 D CB -0.556 40.256 40.800 0.019 0.000 0.944 82 D HN 0.416 nan 8.370 nan 0.000 0.447 83 E N -0.812 119.451 120.200 0.105 0.000 2.461 83 E HA 0.028 4.375 4.350 -0.006 0.000 0.196 83 E C -0.380 176.294 176.600 0.123 0.000 1.129 83 E CA 0.458 56.919 56.400 0.101 0.000 0.902 83 E CB 0.007 29.766 29.700 0.098 0.000 0.963 83 E HN 0.122 nan 8.360 nan 0.000 0.503 84 T N 0.794 115.444 114.554 0.160 0.000 4.076 84 T HA 0.139 4.486 4.350 -0.006 0.000 0.222 84 T C -2.731 172.096 174.700 0.211 0.000 1.008 84 T CA -1.162 61.060 62.100 0.204 0.000 1.486 84 T CB 0.663 69.730 68.868 0.332 0.000 0.828 84 T HN -0.051 nan 8.240 nan 0.000 0.625 85 P HA 0.151 nan 4.420 nan 0.000 0.264 85 P C -2.261 175.121 177.300 0.136 0.000 1.183 85 P CA -0.733 62.423 63.100 0.094 0.000 0.763 85 P CB -0.068 31.664 31.700 0.053 0.000 0.807 86 P HA 0.145 nan 4.420 nan 0.000 0.273 86 P C -0.232 177.123 177.300 0.091 0.000 1.250 86 P CA -0.142 63.065 63.100 0.178 0.000 0.793 86 P CB 0.729 32.503 31.700 0.124 0.000 1.011 87 L N 2.192 123.462 121.223 0.078 0.000 2.305 87 L HA 0.301 4.637 4.340 -0.006 0.000 0.281 87 L C -1.576 175.316 176.870 0.037 0.000 1.085 87 L CA -1.806 53.061 54.840 0.045 0.000 0.813 87 L CB 0.033 42.112 42.059 0.034 0.000 1.157 87 L HN 0.334 nan 8.230 nan 0.000 0.436 88 P HA 0.206 nan 4.420 nan 0.000 0.273 88 P C 0.198 177.512 177.300 0.022 0.000 1.248 88 P CA 0.228 63.340 63.100 0.020 0.000 0.817 88 P CB 0.289 31.998 31.700 0.014 0.000 0.995 89 G N -1.012 107.799 108.800 0.018 0.000 2.500 89 G HA2 0.006 3.963 3.960 -0.006 0.000 0.209 89 G HA3 0.006 3.963 3.960 -0.006 0.000 0.209 89 G C -2.687 172.225 174.900 0.020 0.000 1.283 89 G CA -0.557 44.556 45.100 0.021 0.000 0.960 89 G HN 0.649 nan 8.290 nan 0.000 0.528 90 P HA 0.398 nan 4.420 nan 0.000 0.279 90 P C 0.667 177.967 177.300 0.001 0.000 1.318 90 P CA -0.527 62.583 63.100 0.015 0.000 0.819 90 P CB 0.907 32.626 31.700 0.031 0.000 0.927 91 R N 2.083 122.572 120.500 -0.018 0.000 2.504 91 R HA -0.172 4.164 4.340 -0.006 0.000 0.224 91 R C 1.412 177.658 176.300 -0.090 0.000 1.272 91 R CA 0.406 56.484 56.100 -0.037 0.000 1.276 91 R CB -0.054 30.222 30.300 -0.039 0.000 0.751 91 R HN 0.341 nan 8.270 nan 0.000 0.503 92 R N -0.821 119.599 120.500 -0.134 0.000 2.103 92 R HA 0.067 4.403 4.340 -0.006 0.000 0.212 92 R C 0.100 176.025 176.300 -0.624 0.000 1.107 92 R CA 1.176 57.055 56.100 -0.368 0.000 1.025 92 R CB 0.169 30.216 30.300 -0.422 0.000 0.929 92 R HN 0.084 nan 8.270 nan 0.000 0.456 93 Y N -0.980 119.334 120.300 0.023 0.000 2.699 93 Y HA 0.485 5.031 4.550 -0.007 0.000 0.326 93 Y C 0.934 176.854 175.900 0.035 0.000 1.141 93 Y CA -0.909 57.208 58.100 0.029 0.000 1.246 93 Y CB 0.160 38.634 38.460 0.023 0.000 1.426 93 Y HN 0.100 nan 8.280 nan 0.000 0.559 94 G N 2.171 111.107 108.800 0.228 0.000 2.093 94 G HA2 -0.144 3.812 3.960 -0.006 0.000 0.250 94 G HA3 -0.144 3.812 3.960 -0.006 0.000 0.250 94 G C -0.181 174.783 174.900 0.108 0.000 1.056 94 G CA -0.244 44.935 45.100 0.132 0.000 0.916 94 G HN 0.539 nan 8.290 nan 0.000 0.421 95 N N 2.359 121.116 118.700 0.096 0.000 2.472 95 N HA 0.101 4.838 4.740 -0.006 0.000 0.277 95 N C 1.471 176.998 175.510 0.028 0.000 1.081 95 N CA -0.612 52.490 53.050 0.085 0.000 0.973 95 N CB 1.261 39.825 38.487 0.128 0.000 1.105 95 N HN 0.289 nan 8.380 nan 0.000 0.470 96 L N 3.739 124.969 121.223 0.013 0.000 2.187 96 L HA -0.143 4.194 4.340 -0.006 0.000 0.213 96 L C 2.327 179.146 176.870 -0.085 0.000 1.100 96 L CA 1.419 56.242 54.840 -0.029 0.000 0.765 96 L CB -0.310 41.739 42.059 -0.016 0.000 0.904 96 L HN 0.777 nan 8.230 nan 0.000 0.437 97 A N -1.614 121.152 122.820 -0.090 0.000 2.194 97 A HA -0.295 4.022 4.320 -0.006 0.000 0.220 97 A C 2.441 179.806 177.584 -0.364 0.000 1.162 97 A CA 1.644 53.593 52.037 -0.146 0.000 0.674 97 A CB -1.293 17.709 19.000 0.004 0.000 0.789 97 A HN 0.612 nan 8.150 nan 0.000 0.470 98 C N -0.687 118.329 119.300 -0.473 0.000 2.440 98 C HA -0.064 4.393 4.460 -0.006 0.000 0.278 98 C C 2.868 177.810 174.990 -0.079 0.000 1.295 98 C CA 1.000 59.692 59.018 -0.544 0.000 1.738 98 C CB -1.114 26.415 27.740 -0.352 0.000 1.987 98 C HN 0.615 nan 8.230 nan 0.000 0.492 99 R N 0.917 121.379 120.500 -0.064 0.000 2.091 99 R HA -0.146 4.190 4.340 -0.006 0.000 0.238 99 R C 1.972 178.290 176.300 0.031 0.000 1.136 99 R CA 1.944 58.042 56.100 -0.004 0.000 0.959 99 R CB -1.128 29.117 30.300 -0.092 0.000 0.856 99 R HN 0.701 nan 8.270 nan 0.000 0.437 100 E N 0.060 120.230 120.200 -0.049 0.000 2.021 100 E HA -0.231 4.115 4.350 -0.006 0.000 0.200 100 E C 1.796 178.460 176.600 0.108 0.000 1.015 100 E CA 1.807 58.191 56.400 -0.027 0.000 0.824 100 E CB -0.584 29.096 29.700 -0.033 0.000 0.762 100 E HN 0.367 nan 8.360 nan 0.000 0.454 101 W N 0.612 121.853 121.300 -0.099 0.000 2.290 101 W HA -0.329 4.327 4.660 -0.006 0.000 0.323 101 W C 2.316 178.794 176.519 -0.068 0.000 1.260 101 W CA 2.865 60.156 57.345 -0.091 0.000 1.266 101 W CB -0.807 28.548 29.460 -0.174 0.000 1.149 101 W HN 0.351 nan 8.180 nan 0.000 0.482 102 H N -2.120 117.092 119.070 0.236 0.000 2.390 102 H HA -0.215 4.338 4.556 -0.006 0.000 0.298 102 H C 2.223 177.540 175.328 -0.017 0.000 1.106 102 H CA 2.317 58.397 56.048 0.054 0.000 1.297 102 H CB -0.620 29.255 29.762 0.189 0.000 1.375 102 H HN 0.377 nan 8.280 nan 0.000 0.509 103 H N 0.544 119.628 119.070 0.023 0.000 2.293 103 H HA -0.115 4.438 4.556 -0.006 0.000 0.300 103 H C 2.013 177.262 175.328 -0.132 0.000 1.082 103 H CA 1.332 57.351 56.048 -0.049 0.000 1.308 103 H CB 0.207 29.950 29.762 -0.032 0.000 1.375 103 H HN 0.359 nan 8.280 nan 0.000 0.495 104 K N 0.613 120.987 120.400 -0.043 0.000 2.063 104 K HA -0.147 4.169 4.320 -0.006 0.000 0.208 104 K C 2.341 178.746 176.600 -0.326 0.000 1.048 104 K CA 0.865 57.045 56.287 -0.178 0.000 0.928 104 K CB -0.154 32.237 32.500 -0.182 0.000 0.713 104 K HN 0.214 nan 8.250 nan 0.000 0.442 105 L N 1.324 122.283 121.223 -0.441 0.000 2.046 105 L HA -0.214 4.122 4.340 -0.006 0.000 0.208 105 L C 1.269 177.936 176.870 -0.337 0.000 1.077 105 L CA 1.509 56.055 54.840 -0.490 0.000 0.747 105 L CB -0.198 41.456 42.059 -0.676 0.000 0.896 105 L HN 0.226 nan 8.230 nan 0.000 0.432 106 D N -0.923 119.332 120.400 -0.242 0.000 2.363 106 D HA -0.147 4.490 4.640 -0.006 0.000 0.220 106 D C 1.735 177.901 176.300 -0.222 0.000 0.994 106 D CA 0.568 54.456 54.000 -0.188 0.000 0.890 106 D CB 0.383 41.095 40.800 -0.146 0.000 0.906 106 D HN 0.449 nan 8.370 nan 0.000 0.530 107 E N 0.331 120.366 120.200 -0.275 0.000 2.079 107 E HA 0.092 4.438 4.350 -0.006 0.000 0.191 107 E C 1.660 178.019 176.600 -0.402 0.000 0.961 107 E CA 0.359 56.589 56.400 -0.283 0.000 0.823 107 E CB 0.364 29.918 29.700 -0.245 0.000 0.789 107 E HN -0.087 nan 8.360 nan 0.000 0.459 108 R N 0.103 120.220 120.500 -0.638 0.000 2.334 108 R HA 0.253 4.590 4.340 -0.006 0.000 0.216 108 R C 2.013 177.623 176.300 -1.150 0.000 0.905 108 R CA -0.157 55.306 56.100 -1.062 0.000 1.064 108 R CB 0.159 29.534 30.300 -1.541 0.000 1.046 108 R HN 0.241 nan 8.270 nan 0.000 0.508 109 L N 1.135 121.982 121.223 -0.625 0.000 2.012 109 L HA -0.105 4.231 4.340 -0.006 0.000 0.210 109 L C -0.860 175.918 176.870 -0.153 0.000 1.073 109 L CA 1.931 56.628 54.840 -0.237 0.000 0.748 109 L CB -0.694 41.314 42.059 -0.086 0.000 0.891 109 L HN 0.103 nan 8.230 nan 0.000 0.431 110 P HA -0.203 nan 4.420 nan 0.000 0.217 110 P C 1.277 178.497 177.300 -0.133 0.000 1.150 110 P CA 1.133 64.167 63.100 -0.110 0.000 0.832 110 P CB 0.047 31.681 31.700 -0.110 0.000 0.787 111 Q N -0.975 118.692 119.800 -0.221 0.000 2.014 111 Q HA -0.203 4.133 4.340 -0.006 0.000 0.207 111 Q C 1.838 177.816 176.000 -0.036 0.000 0.993 111 Q CA 2.060 57.745 55.803 -0.196 0.000 0.850 111 Q CB -0.852 27.694 28.738 -0.320 0.000 0.916 111 Q HN 0.156 nan 8.270 nan 0.000 0.417 112 W N 0.276 121.530 121.300 -0.077 0.000 2.388 112 W HA -0.035 4.621 4.660 -0.006 0.000 0.294 112 W C 1.973 178.462 176.519 -0.049 0.000 1.212 112 W CA 0.627 57.934 57.345 -0.064 0.000 1.271 112 W CB -0.743 28.678 29.460 -0.065 0.000 1.126 112 W HN 0.278 nan 8.180 nan 0.000 0.535 113 L N 0.041 121.367 121.223 0.172 0.000 2.141 113 L HA -0.207 4.129 4.340 -0.006 0.000 0.209 113 L C 2.724 179.602 176.870 0.013 0.000 1.094 113 L CA 0.891 55.787 54.840 0.093 0.000 0.763 113 L CB -0.975 41.139 42.059 0.091 0.000 0.908 113 L HN -0.080 nan 8.230 nan 0.000 0.437 114 Q N 0.650 120.396 119.800 -0.091 0.000 2.014 114 Q HA -0.270 4.067 4.340 -0.006 0.000 0.207 114 Q C 2.108 177.994 176.000 -0.189 0.000 0.993 114 Q CA 2.018 57.599 55.803 -0.370 0.000 0.850 114 Q CB -0.386 28.129 28.738 -0.372 0.000 0.916 114 Q HN 0.587 nan 8.270 nan 0.000 0.417 115 E N 0.531 120.716 120.200 -0.025 0.000 2.085 115 E HA -0.179 4.167 4.350 -0.006 0.000 0.194 115 E C 1.969 178.617 176.600 0.080 0.000 0.994 115 E CA 1.212 57.646 56.400 0.056 0.000 0.801 115 E CB -0.218 29.527 29.700 0.075 0.000 0.743 115 E HN 0.286 nan 8.360 nan 0.000 0.453 116 M N 0.665 120.307 119.600 0.070 0.000 2.067 116 M HA -0.102 4.374 4.480 -0.006 0.000 0.260 116 M C 0.178 176.502 176.300 0.040 0.000 1.069 116 M CA 1.235 56.566 55.300 0.052 0.000 1.117 116 M CB 0.031 32.661 32.600 0.051 0.000 1.334 116 M HN -0.037 nan 8.290 nan 0.000 0.407 117 L N 2.010 123.276 121.223 0.073 0.000 2.371 117 L HA 0.302 4.638 4.340 -0.006 0.000 0.272 117 L C -2.076 174.876 176.870 0.138 0.000 1.124 117 L CA -2.202 52.661 54.840 0.037 0.000 0.816 117 L CB -0.247 41.865 42.059 0.089 0.000 1.129 117 L HN 0.117 nan 8.230 nan 0.000 0.448 118 P HA 0.127 nan 4.420 nan 0.000 0.274 118 P C 0.211 177.467 177.300 -0.073 0.000 1.246 118 P CA -0.432 62.692 63.100 0.041 0.000 0.795 118 P CB 1.009 32.717 31.700 0.013 0.000 1.006 119 S N 2.415 117.998 115.700 -0.195 0.000 2.470 119 S HA -0.323 4.143 4.470 -0.006 0.000 0.255 119 S C 1.636 175.973 174.600 -0.439 0.000 1.058 119 S CA 2.257 60.155 58.200 -0.504 0.000 1.310 119 S CB -1.826 61.276 63.200 -0.163 0.000 1.222 119 S HN 0.728 nan 8.310 nan 0.000 0.431 120 E N 0.709 120.831 120.200 -0.130 0.000 2.469 120 E HA -0.329 4.017 4.350 -0.006 0.000 0.232 120 E C 1.574 178.088 176.600 -0.142 0.000 1.143 120 E CA 2.312 58.677 56.400 -0.058 0.000 0.906 120 E CB -0.782 28.930 29.700 0.020 0.000 0.762 120 E HN 0.776 nan 8.360 nan 0.000 0.461 121 Y N -0.430 119.748 120.300 -0.203 0.000 2.497 121 Y HA 0.091 4.638 4.550 -0.006 0.000 0.265 121 Y C 1.921 177.772 175.900 -0.082 0.000 1.111 121 Y CA 0.502 58.441 58.100 -0.268 0.000 1.288 121 Y CB 0.074 38.312 38.460 -0.371 0.000 1.082 121 Y HN 0.087 nan 8.280 nan 0.000 0.536 122 H N 0.869 119.987 119.070 0.081 0.000 2.496 122 H HA -0.192 4.360 4.556 -0.006 0.000 0.296 122 H C 1.235 176.579 175.328 0.027 0.000 1.107 122 H CA 1.429 57.509 56.048 0.053 0.000 1.263 122 H CB -0.657 29.134 29.762 0.049 0.000 1.369 122 H HN 0.628 nan 8.280 nan 0.000 0.541 123 E N 0.151 120.414 120.200 0.106 0.000 2.335 123 E HA 0.137 4.484 4.350 -0.006 0.000 0.191 123 E C 0.917 177.452 176.600 -0.108 0.000 1.150 123 E CA 0.110 56.529 56.400 0.032 0.000 1.001 123 E CB 0.046 29.757 29.700 0.018 0.000 1.127 123 E HN 0.116 nan 8.360 nan 0.000 0.462 124 V N -0.622 119.246 119.914 -0.077 0.000 3.350 124 V HA -0.066 4.051 4.120 -0.006 0.000 0.246 124 V C 1.826 178.054 176.094 0.224 0.000 1.363 124 V CA 0.262 62.467 62.300 -0.157 0.000 1.162 124 V CB 0.743 32.445 31.823 -0.203 0.000 0.947 124 V HN 0.266 nan 8.190 nan 0.000 0.454 125 V N 1.539 121.563 119.914 0.184 0.000 2.226 125 V HA -0.279 3.837 4.120 -0.006 0.000 0.254 125 V C -0.012 176.216 176.094 0.223 0.000 1.065 125 V CA 3.220 65.634 62.300 0.189 0.000 1.039 125 V CB -1.946 29.942 31.823 0.108 0.000 0.653 125 V HN 0.459 nan 8.190 nan 0.000 0.450 126 P HA -0.193 nan 4.420 nan 0.000 0.216 126 P C 1.715 179.183 177.300 0.279 0.000 1.157 126 P CA 1.761 64.978 63.100 0.196 0.000 0.880 126 P CB -0.034 31.768 31.700 0.170 0.000 0.791 127 E N -0.898 119.552 120.200 0.416 0.000 2.051 127 E HA -0.156 4.191 4.350 -0.006 0.000 0.192 127 E C 2.028 179.012 176.600 0.640 0.000 0.991 127 E CA 0.774 57.518 56.400 0.572 0.000 0.799 127 E CB -0.653 29.506 29.700 0.765 0.000 0.748 127 E HN 0.150 nan 8.360 nan 0.000 0.449 128 L N 1.077 122.671 121.223 0.618 0.000 2.017 128 L HA -0.258 4.078 4.340 -0.006 0.000 0.208 128 L C 2.682 179.718 176.870 0.276 0.000 1.073 128 L CA 1.468 56.574 54.840 0.443 0.000 0.745 128 L CB -0.467 41.783 42.059 0.318 0.000 0.894 128 L HN 0.322 nan 8.230 nan 0.000 0.432 129 Q N -0.904 119.024 119.800 0.213 0.000 2.142 129 Q HA -0.337 3.999 4.340 -0.006 0.000 0.213 129 Q C 2.082 178.124 176.000 0.069 0.000 1.004 129 Q CA 2.789 58.668 55.803 0.126 0.000 0.883 129 Q CB -0.431 28.375 28.738 0.113 0.000 0.939 129 Q HN 0.578 nan 8.270 nan 0.000 0.413 130 Y N -0.425 119.847 120.300 -0.046 0.000 2.184 130 Y HA -0.233 4.313 4.550 -0.007 0.000 0.290 130 Y C 1.686 177.406 175.900 -0.301 0.000 1.129 130 Y CA 1.791 59.735 58.100 -0.260 0.000 1.144 130 Y CB -0.735 37.447 38.460 -0.463 0.000 0.995 130 Y HN 0.145 nan 8.280 nan 0.000 0.513 131 Y N -0.922 119.213 120.300 -0.274 0.000 2.184 131 Y HA -0.180 4.366 4.550 -0.007 0.000 0.290 131 Y C 2.372 178.093 175.900 -0.298 0.000 1.129 131 Y CA 1.211 59.059 58.100 -0.420 0.000 1.144 131 Y CB -0.728 37.619 38.460 -0.188 0.000 0.995 131 Y HN 0.226 nan 8.280 nan 0.000 0.513 132 L N 0.319 121.558 121.223 0.027 0.000 1.994 132 L HA -0.098 4.239 4.340 -0.006 0.000 0.208 132 L C 2.458 179.388 176.870 0.100 0.000 1.071 132 L CA 2.233 57.126 54.840 0.087 0.000 0.745 132 L CB -1.318 40.848 42.059 0.179 0.000 0.892 132 L HN 0.231 nan 8.230 nan 0.000 0.431 133 G N -1.060 107.762 108.800 0.038 0.000 2.532 133 G HA2 -0.399 3.557 3.960 -0.006 0.000 0.222 133 G HA3 -0.399 3.557 3.960 -0.006 0.000 0.222 133 G C 1.418 176.345 174.900 0.044 0.000 1.102 133 G CA 1.178 46.314 45.100 0.059 0.000 0.742 133 G HN 0.574 nan 8.290 nan 0.000 0.577 134 N N -0.878 117.718 118.700 -0.173 0.000 2.220 134 N HA 0.054 4.790 4.740 -0.006 0.000 0.195 134 N C 2.026 177.571 175.510 0.059 0.000 1.123 134 N CA 0.792 53.746 53.050 -0.161 0.000 0.874 134 N CB 0.210 38.283 38.487 -0.690 0.000 0.995 134 N HN 0.053 nan 8.380 nan 0.000 0.498 135 S N -0.118 115.551 115.700 -0.052 0.000 2.392 135 S HA -0.117 4.350 4.470 -0.006 0.000 0.232 135 S C 0.525 175.026 174.600 -0.165 0.000 1.041 135 S CA 1.193 59.295 58.200 -0.164 0.000 1.026 135 S CB -0.431 62.476 63.200 -0.489 0.000 0.845 135 S HN 0.433 nan 8.310 nan 0.000 0.465 136 F N 1.682 121.793 119.950 0.267 0.000 2.713 136 F HA 0.474 4.998 4.527 -0.006 0.000 0.294 136 F C 1.307 177.077 175.800 -0.051 0.000 1.152 136 F CA 0.123 58.173 58.000 0.082 0.000 1.385 136 F CB -0.216 38.881 39.000 0.161 0.000 0.981 136 F HN 0.281 nan 8.300 nan 0.000 0.514 137 G N 0.022 108.734 108.800 -0.146 0.000 2.612 137 G HA2 -0.071 3.885 3.960 -0.006 0.000 0.686 137 G HA3 -0.071 3.885 3.960 -0.006 0.000 0.686 137 G C -0.788 173.877 174.900 -0.391 0.000 1.274 137 G CA -0.837 43.959 45.100 -0.508 0.000 0.849 137 G HN 0.194 nan 8.290 nan 0.000 0.595 138 S N -0.074 115.480 115.700 -0.244 0.000 2.448 138 S HA 0.505 4.971 4.470 -0.006 0.000 0.279 138 S C 1.880 176.297 174.600 -0.304 0.000 1.195 138 S CA 0.596 58.721 58.200 -0.126 0.000 1.051 138 S CB 0.478 63.668 63.200 -0.017 0.000 0.948 138 S HN 1.680 nan 8.310 nan 0.000 0.493 139 S N 3.787 119.202 115.700 -0.474 0.000 2.421 139 S HA -0.189 4.277 4.470 -0.006 0.000 0.239 139 S C 1.638 176.071 174.600 -0.279 0.000 1.054 139 S CA 2.068 59.926 58.200 -0.569 0.000 1.035 139 S CB -0.613 62.398 63.200 -0.315 0.000 0.840 139 S HN 1.006 nan 8.310 nan 0.000 0.475 140 T N -2.926 111.521 114.554 -0.178 0.000 3.092 140 T HA 0.322 4.668 4.350 -0.006 0.000 0.273 140 T C 1.199 175.860 174.700 -0.065 0.000 0.898 140 T CA -0.456 61.586 62.100 -0.097 0.000 0.868 140 T CB -0.015 68.813 68.868 -0.067 0.000 1.228 140 T HN 0.144 nan 8.240 nan 0.000 0.555 141 R N 1.030 121.493 120.500 -0.062 0.000 2.236 141 R HA 0.352 4.688 4.340 -0.006 0.000 0.208 141 R C 0.429 176.730 176.300 0.002 0.000 1.036 141 R CA 0.382 56.472 56.100 -0.018 0.000 1.001 141 R CB -0.483 29.821 30.300 0.006 0.000 0.896 141 R HN 0.392 nan 8.270 nan 0.000 0.464 142 L N 2.096 123.308 121.223 -0.019 0.000 3.634 142 L HA -0.271 4.065 4.340 -0.006 0.000 0.423 142 L C -0.696 176.210 176.870 0.060 0.000 1.253 142 L CA 0.575 55.420 54.840 0.009 0.000 0.885 142 L CB -2.252 39.818 42.059 0.019 0.000 1.789 142 L HN 0.378 nan 8.230 nan 0.000 0.904 143 D N -1.013 119.429 120.400 0.070 0.000 2.666 143 D HA 0.717 5.353 4.640 -0.006 0.000 0.252 143 D C -0.468 175.926 176.300 0.157 0.000 1.143 143 D CA -0.615 53.464 54.000 0.133 0.000 1.096 143 D CB 1.172 42.060 40.800 0.148 0.000 1.260 143 D HN 0.086 nan 8.370 nan 0.000 0.633 144 Y N -1.257 119.101 120.300 0.097 0.000 2.380 144 Y HA 0.494 5.041 4.550 -0.005 0.000 0.320 144 Y C -1.020 175.043 175.900 0.272 0.000 1.272 144 Y CA -0.105 58.031 58.100 0.060 0.000 1.165 144 Y CB 0.915 39.288 38.460 -0.145 0.000 1.319 144 Y HN 0.883 nan 8.280 nan 0.000 0.443 145 G N 1.410 109.904 108.800 -0.509 0.000 2.650 145 G HA2 0.347 4.304 3.960 -0.006 0.000 0.310 145 G HA3 0.347 4.304 3.960 -0.006 0.000 0.310 145 G C 0.435 175.092 174.900 -0.406 0.000 1.270 145 G CA -0.048 44.780 45.100 -0.453 0.000 0.810 145 G HN 1.083 nan 8.290 nan 0.000 0.493 146 T N -1.785 112.681 114.554 -0.147 0.000 2.759 146 T HA -0.019 4.328 4.350 -0.006 0.000 0.269 146 T C 2.498 177.192 174.700 -0.009 0.000 1.042 146 T CA 2.442 64.545 62.100 0.005 0.000 1.140 146 T CB -0.919 68.004 68.868 0.091 0.000 0.864 146 T HN 1.336 nan 8.240 nan 0.000 0.455 147 G N 1.478 110.200 108.800 -0.130 0.000 2.505 147 G HA2 -0.304 3.652 3.960 -0.006 0.000 0.220 147 G HA3 -0.304 3.652 3.960 -0.006 0.000 0.220 147 G C 1.571 176.362 174.900 -0.181 0.000 1.145 147 G CA 1.172 46.159 45.100 -0.187 0.000 0.761 147 G HN 0.711 nan 8.290 nan 0.000 0.571 148 H N 0.258 119.335 119.070 0.011 0.000 2.343 148 H HA -0.006 4.546 4.556 -0.006 0.000 0.303 148 H C 2.470 177.933 175.328 0.225 0.000 1.068 148 H CA 1.396 57.511 56.048 0.113 0.000 1.359 148 H CB -0.375 29.535 29.762 0.246 0.000 1.402 148 H HN 0.641 nan 8.280 nan 0.000 0.515 149 E N 1.783 122.226 120.200 0.404 0.000 2.097 149 E HA -0.187 4.160 4.350 -0.006 0.000 0.196 149 E C 2.289 179.097 176.600 0.346 0.000 1.000 149 E CA 1.252 57.970 56.400 0.530 0.000 0.804 149 E CB -0.277 29.818 29.700 0.659 0.000 0.740 149 E HN 0.235 nan 8.360 nan 0.000 0.454 150 L N 0.886 122.280 121.223 0.285 0.000 2.042 150 L HA -0.128 4.208 4.340 -0.006 0.000 0.210 150 L C 2.421 179.410 176.870 0.197 0.000 1.076 150 L CA 2.326 57.322 54.840 0.261 0.000 0.749 150 L CB -0.987 41.188 42.059 0.193 0.000 0.893 150 L HN 0.197 nan 8.230 nan 0.000 0.432 151 S N -1.648 114.159 115.700 0.179 0.000 2.469 151 S HA -0.187 4.279 4.470 -0.006 0.000 0.238 151 S C 1.717 176.312 174.600 -0.008 0.000 0.998 151 S CA 1.261 59.526 58.200 0.109 0.000 0.957 151 S CB -0.604 62.610 63.200 0.024 0.000 0.764 151 S HN 0.634 nan 8.310 nan 0.000 0.514 152 F N 0.916 120.718 119.950 -0.246 0.000 2.317 152 F HA 0.308 4.831 4.527 -0.007 0.000 0.290 152 F C 1.972 177.516 175.800 -0.426 0.000 1.075 152 F CA 0.913 58.591 58.000 -0.537 0.000 1.380 152 F CB -0.508 37.745 39.000 -1.246 0.000 1.093 152 F HN 0.130 nan 8.300 nan 0.000 0.524 153 M N 0.441 119.856 119.600 -0.309 0.000 2.106 153 M HA -0.215 4.262 4.480 -0.006 0.000 0.259 153 M C 2.259 178.501 176.300 -0.098 0.000 1.068 153 M CA 2.094 57.334 55.300 -0.100 0.000 1.100 153 M CB -0.445 32.292 32.600 0.228 0.000 1.351 153 M HN 0.330 nan 8.290 nan 0.000 0.404 154 A N -0.512 122.242 122.820 -0.109 0.000 1.902 154 A HA -0.170 4.146 4.320 -0.006 0.000 0.217 154 A C 2.043 179.510 177.584 -0.195 0.000 1.181 154 A CA 2.325 54.251 52.037 -0.185 0.000 0.623 154 A CB -1.271 17.551 19.000 -0.297 0.000 0.818 154 A HN 0.558 nan 8.150 nan 0.000 0.443 155 T N -0.658 113.730 114.554 -0.276 0.000 2.652 155 T HA -0.173 4.173 4.350 -0.006 0.000 0.267 155 T C 1.952 176.471 174.700 -0.302 0.000 1.039 155 T CA 1.963 63.899 62.100 -0.272 0.000 1.153 155 T CB -0.628 68.055 68.868 -0.309 0.000 0.863 155 T HN 0.453 nan 8.240 nan 0.000 0.428 156 V N 1.395 121.073 119.914 -0.393 0.000 2.358 156 V HA 0.003 4.119 4.120 -0.006 0.000 0.246 156 V C 2.582 178.712 176.094 0.060 0.000 1.047 156 V CA 1.916 64.096 62.300 -0.201 0.000 1.035 156 V CB -1.148 30.427 31.823 -0.414 0.000 0.658 156 V HN 0.477 nan 8.190 nan 0.000 0.452 157 A N 0.243 123.110 122.820 0.078 0.000 1.978 157 A HA -0.071 4.245 4.320 -0.006 0.000 0.220 157 A C 2.486 179.931 177.584 -0.231 0.000 1.170 157 A CA 2.459 54.477 52.037 -0.030 0.000 0.636 157 A CB -1.110 17.747 19.000 -0.239 0.000 0.810 157 A HN 1.017 nan 8.150 nan 0.000 0.448 158 A N -0.275 122.353 122.820 -0.320 0.000 1.858 158 A HA -0.050 4.266 4.320 -0.006 0.000 0.216 158 A C 2.171 179.485 177.584 -0.450 0.000 1.190 158 A CA 1.490 53.072 52.037 -0.758 0.000 0.617 158 A CB -0.659 17.466 19.000 -1.458 0.000 0.827 158 A HN 0.466 nan 8.150 nan 0.000 0.443 159 L N -0.512 120.499 121.223 -0.353 0.000 2.079 159 L HA -0.217 4.119 4.340 -0.006 0.000 0.210 159 L C 2.486 179.069 176.870 -0.479 0.000 1.081 159 L CA 1.710 56.315 54.840 -0.391 0.000 0.752 159 L CB -0.503 41.299 42.059 -0.428 0.000 0.896 159 L HN 0.533 nan 8.230 nan 0.000 0.433 160 D N 0.190 120.431 120.400 -0.264 0.000 2.078 160 D HA -0.241 4.396 4.640 -0.006 0.000 0.193 160 D C 2.228 178.560 176.300 0.054 0.000 0.990 160 D CA 1.440 55.438 54.000 -0.004 0.000 0.827 160 D CB 0.021 41.115 40.800 0.490 0.000 0.975 160 D HN 0.229 nan 8.370 nan 0.000 0.451 161 M N 0.181 119.846 119.600 0.108 0.000 2.514 161 M HA -0.174 4.303 4.480 -0.006 0.000 0.259 161 M C 1.716 178.113 176.300 0.161 0.000 1.073 161 M CA 0.765 56.163 55.300 0.164 0.000 1.049 161 M CB 0.068 32.756 32.600 0.147 0.000 1.392 161 M HN 0.069 nan 8.290 nan 0.000 0.466 162 L N -1.289 119.982 121.223 0.080 0.000 2.607 162 L HA 0.208 4.544 4.340 -0.006 0.000 0.228 162 L C 1.318 178.175 176.870 -0.021 0.000 1.123 162 L CA 0.071 54.944 54.840 0.055 0.000 0.890 162 L CB -0.098 41.934 42.059 -0.045 0.000 1.103 162 L HN 0.514 nan 8.230 nan 0.000 0.468 163 G N 1.140 109.925 108.800 -0.025 0.000 2.160 163 G HA2 -0.326 3.630 3.960 -0.006 0.000 0.251 163 G HA3 -0.326 3.630 3.960 -0.006 0.000 0.251 163 G C 0.692 175.526 174.900 -0.110 0.000 1.008 163 G CA 0.634 45.718 45.100 -0.026 0.000 0.724 163 G HN 0.489 nan 8.290 nan 0.000 0.514 164 M N -1.544 117.890 119.600 -0.276 0.000 2.551 164 M HA 0.561 5.037 4.480 -0.006 0.000 0.252 164 M C 0.016 176.109 176.300 -0.344 0.000 1.219 164 M CA 0.240 55.337 55.300 -0.339 0.000 0.978 164 M CB -0.288 32.037 32.600 -0.459 0.000 1.533 164 M HN 0.142 nan 8.290 nan 0.000 0.474 165 F N 3.287 123.249 119.950 0.020 0.000 2.531 165 F HA 0.461 4.985 4.527 -0.006 0.000 0.333 165 F C -2.184 173.637 175.800 0.034 0.000 1.292 165 F CA -2.103 55.924 58.000 0.045 0.000 1.184 165 F CB 0.682 39.732 39.000 0.084 0.000 1.426 165 F HN 0.039 nan 8.300 nan 0.000 0.559 166 P HA -0.042 nan 4.420 nan 0.000 0.268 166 P C -0.133 177.194 177.300 0.045 0.000 1.205 166 P CA 0.382 63.470 63.100 -0.021 0.000 0.771 166 P CB 0.336 32.058 31.700 0.036 0.000 0.858 167 H N -0.297 118.860 119.070 0.145 0.000 2.506 167 H HA -0.197 4.355 4.556 -0.006 0.000 0.323 167 H C 0.511 175.918 175.328 0.131 0.000 1.076 167 H CA 0.592 56.716 56.048 0.127 0.000 1.108 167 H CB -1.620 28.200 29.762 0.098 0.000 1.569 167 H HN 0.554 nan 8.280 nan 0.000 0.399 168 M N 1.201 120.931 119.600 0.216 0.000 2.120 168 M HA 0.282 4.759 4.480 -0.006 0.000 0.354 168 M C 0.173 176.570 176.300 0.161 0.000 1.287 168 M CA -0.235 55.164 55.300 0.165 0.000 1.103 168 M CB 0.772 33.463 32.600 0.152 0.000 1.623 168 M HN 0.214 nan 8.290 nan 0.000 0.471 169 R N 3.095 123.676 120.500 0.135 0.000 2.543 169 R HA 0.418 4.754 4.340 -0.006 0.000 0.268 169 R C 1.275 177.649 176.300 0.123 0.000 1.067 169 R CA -0.229 55.963 56.100 0.154 0.000 1.142 169 R CB 0.150 30.531 30.300 0.135 0.000 1.110 169 R HN 1.004 nan 8.270 nan 0.000 0.549 170 G N 0.538 109.415 108.800 0.129 0.000 2.485 170 G HA2 -0.320 3.637 3.960 -0.006 0.000 0.221 170 G HA3 -0.320 3.637 3.960 -0.006 0.000 0.221 170 G C 1.296 176.268 174.900 0.121 0.000 1.115 170 G CA 0.970 46.120 45.100 0.084 0.000 0.751 170 G HN 0.670 nan 8.290 nan 0.000 0.567 171 A N 0.903 123.788 122.820 0.108 0.000 1.969 171 A HA -0.011 4.306 4.320 -0.006 0.000 0.218 171 A C 2.078 179.751 177.584 0.147 0.000 1.169 171 A CA 1.857 53.964 52.037 0.117 0.000 0.635 171 A CB -0.211 18.826 19.000 0.062 0.000 0.810 171 A HN 0.308 nan 8.150 nan 0.000 0.445 172 D N -0.050 120.396 120.400 0.078 0.000 2.084 172 D HA -0.139 4.498 4.640 -0.006 0.000 0.196 172 D C 2.245 178.552 176.300 0.011 0.000 0.985 172 D CA 1.838 55.842 54.000 0.006 0.000 0.826 172 D CB -0.867 39.877 40.800 -0.094 0.000 0.978 172 D HN 0.389 nan 8.370 nan 0.000 0.456 173 V N 0.413 120.336 119.914 0.016 0.000 2.380 173 V HA -0.275 3.841 4.120 -0.006 0.000 0.251 173 V C 2.122 178.382 176.094 0.276 0.000 1.063 173 V CA 1.589 63.929 62.300 0.067 0.000 1.055 173 V CB -0.855 30.954 31.823 -0.024 0.000 0.657 173 V HN 0.068 nan 8.190 nan 0.000 0.455 174 F N 0.160 120.203 119.950 0.154 0.000 2.186 174 F HA 0.005 4.528 4.527 -0.006 0.000 0.299 174 F C 1.913 177.885 175.800 0.286 0.000 1.090 174 F CA 2.092 60.238 58.000 0.244 0.000 1.307 174 F CB -0.179 38.850 39.000 0.049 0.000 1.019 174 F HN 0.278 nan 8.300 nan 0.000 0.489 175 L N 0.061 121.459 121.223 0.291 0.000 2.072 175 L HA -0.093 4.243 4.340 -0.006 0.000 0.205 175 L C 2.031 178.950 176.870 0.083 0.000 1.079 175 L CA 1.727 56.675 54.840 0.180 0.000 0.752 175 L CB -0.759 41.392 42.059 0.153 0.000 0.906 175 L HN 0.181 nan 8.230 nan 0.000 0.436 176 L N -1.920 119.351 121.223 0.079 0.000 2.027 176 L HA -0.172 4.164 4.340 -0.006 0.000 0.206 176 L C 2.358 179.254 176.870 0.044 0.000 1.074 176 L CA 1.190 56.051 54.840 0.036 0.000 0.745 176 L CB -0.650 41.362 42.059 -0.078 0.000 0.898 176 L HN 0.145 nan 8.230 nan 0.000 0.433 177 F N 0.187 120.128 119.950 -0.015 0.000 2.234 177 F HA -0.173 4.350 4.527 -0.006 0.000 0.299 177 F C 2.419 178.125 175.800 -0.156 0.000 1.087 177 F CA 1.249 59.152 58.000 -0.163 0.000 1.340 177 F CB -0.656 38.165 39.000 -0.299 0.000 1.031 177 F HN 0.135 nan 8.300 nan 0.000 0.500 178 N N 0.671 119.431 118.700 0.101 0.000 2.149 178 N HA -0.210 4.526 4.740 -0.006 0.000 0.188 178 N C 1.813 177.310 175.510 -0.021 0.000 1.019 178 N CA 1.343 54.407 53.050 0.023 0.000 0.857 178 N CB -0.165 38.144 38.487 -0.297 0.000 0.997 178 N HN 0.196 nan 8.380 nan 0.000 0.426 179 K N -1.232 119.139 120.400 -0.049 0.000 2.057 179 K HA -0.162 4.154 4.320 -0.006 0.000 0.206 179 K C 2.009 178.508 176.600 -0.168 0.000 1.050 179 K CA 0.965 57.205 56.287 -0.078 0.000 0.935 179 K CB -0.384 32.095 32.500 -0.035 0.000 0.715 179 K HN 0.213 nan 8.250 nan 0.000 0.439 180 Y N 0.392 120.436 120.300 -0.426 0.000 2.070 180 Y HA -0.301 4.245 4.550 -0.006 0.000 0.280 180 Y C 1.561 177.095 175.900 -0.610 0.000 1.148 180 Y CA 1.937 59.571 58.100 -0.776 0.000 1.125 180 Y CB -0.575 36.914 38.460 -1.619 0.000 0.975 180 Y HN 0.136 nan 8.280 nan 0.000 0.492 181 Y N -1.067 118.982 120.300 -0.418 0.000 2.497 181 Y HA -0.170 4.376 4.550 -0.006 0.000 0.292 181 Y C 2.550 178.175 175.900 -0.459 0.000 1.137 181 Y CA 1.174 58.957 58.100 -0.529 0.000 1.285 181 Y CB -0.485 37.688 38.460 -0.478 0.000 0.991 181 Y HN 0.099 nan 8.280 nan 0.000 0.556 182 T N 0.151 114.569 114.554 -0.227 0.000 2.896 182 T HA -0.078 4.268 4.350 -0.006 0.000 0.263 182 T C 1.870 176.408 174.700 -0.270 0.000 1.050 182 T CA 1.072 63.048 62.100 -0.208 0.000 1.140 182 T CB -0.215 68.565 68.868 -0.145 0.000 0.877 182 T HN 0.270 nan 8.240 nan 0.000 0.457 183 I N 0.534 120.918 120.570 -0.310 0.000 2.286 183 I HA -0.097 4.069 4.170 -0.006 0.000 0.245 183 I C 2.410 178.291 176.117 -0.393 0.000 1.104 183 I CA 0.896 62.010 61.300 -0.309 0.000 1.397 183 I CB -0.159 37.694 38.000 -0.244 0.000 1.072 183 I HN 0.225 nan 8.210 nan 0.000 0.417 184 M N -0.180 119.117 119.600 -0.505 0.000 2.236 184 M HA -0.108 4.368 4.480 -0.006 0.000 0.266 184 M C 2.395 178.447 176.300 -0.413 0.000 1.070 184 M CA 1.445 56.420 55.300 -0.542 0.000 1.137 184 M CB -0.870 31.329 32.600 -0.667 0.000 1.378 184 M HN 0.071 nan 8.290 nan 0.000 0.426 185 R N -0.129 120.119 120.500 -0.419 0.000 2.083 185 R HA -0.126 4.211 4.340 -0.006 0.000 0.237 185 R C 2.294 178.376 176.300 -0.363 0.000 1.137 185 R CA 1.680 57.428 56.100 -0.587 0.000 0.951 185 R CB -0.322 29.562 30.300 -0.693 0.000 0.851 185 R HN 0.251 nan 8.270 nan 0.000 0.434 186 R N -0.043 120.263 120.500 -0.323 0.000 2.115 186 R HA -0.016 4.321 4.340 -0.006 0.000 0.230 186 R C 2.098 178.182 176.300 -0.359 0.000 1.111 186 R CA 1.002 56.929 56.100 -0.287 0.000 0.976 186 R CB -0.140 29.994 30.300 -0.275 0.000 0.870 186 R HN 0.202 nan 8.270 nan 0.000 0.445 187 L N 0.183 121.155 121.223 -0.419 0.000 2.005 187 L HA -0.187 4.149 4.340 -0.006 0.000 0.207 187 L C 2.287 178.948 176.870 -0.348 0.000 1.072 187 L CA 1.327 55.875 54.840 -0.487 0.000 0.744 187 L CB -0.340 41.401 42.059 -0.529 0.000 0.895 187 L HN 0.240 nan 8.230 nan 0.000 0.433 188 I N -0.288 120.109 120.570 -0.288 0.000 2.194 188 I HA -0.356 3.811 4.170 -0.006 0.000 0.246 188 I C 2.412 178.490 176.117 -0.066 0.000 1.093 188 I CA 1.481 62.674 61.300 -0.178 0.000 1.355 188 I CB -0.184 37.706 38.000 -0.184 0.000 1.046 188 I HN 0.269 nan 8.210 nan 0.000 0.413 189 L N -0.314 120.880 121.223 -0.048 0.000 2.240 189 L HA -0.124 4.212 4.340 -0.006 0.000 0.211 189 L C 2.406 179.200 176.870 -0.127 0.000 1.106 189 L CA 1.198 56.022 54.840 -0.027 0.000 0.793 189 L CB -0.411 41.663 42.059 0.025 0.000 0.927 189 L HN 0.273 nan 8.230 nan 0.000 0.446 190 T N -2.104 112.281 114.554 -0.282 0.000 2.939 190 T HA -0.075 4.271 4.350 -0.006 0.000 0.254 190 T C 1.397 175.896 174.700 -0.336 0.000 1.041 190 T CA 0.865 62.720 62.100 -0.407 0.000 1.142 190 T CB -0.120 68.325 68.868 -0.706 0.000 0.874 190 T HN 0.282 nan 8.240 nan 0.000 0.452 191 Y N 0.935 121.153 120.300 -0.138 0.000 2.466 191 Y HA 0.236 4.782 4.550 -0.006 0.000 0.272 191 Y C 1.378 177.237 175.900 -0.068 0.000 1.169 191 Y CA -0.486 57.546 58.100 -0.114 0.000 1.285 191 Y CB 0.420 38.775 38.460 -0.175 0.000 1.078 191 Y HN 0.061 nan 8.280 nan 0.000 0.523 192 T N 1.581 116.159 114.554 0.039 0.000 4.056 192 T HA -0.186 4.160 4.350 -0.006 0.000 0.356 192 T C -0.185 174.549 174.700 0.056 0.000 0.757 192 T CA -0.102 62.015 62.100 0.029 0.000 1.949 192 T CB -1.649 67.233 68.868 0.024 0.000 1.834 192 T HN 0.200 nan 8.240 nan 0.000 0.846 193 L N 1.229 122.485 121.223 0.054 0.000 2.395 193 L HA 0.440 4.777 4.340 -0.006 0.000 0.269 193 L C 1.111 178.075 176.870 0.156 0.000 1.133 193 L CA -0.479 54.413 54.840 0.086 0.000 0.812 193 L CB 0.629 42.712 42.059 0.040 0.000 1.125 193 L HN 0.379 nan 8.230 nan 0.000 0.452 194 E N 3.023 123.332 120.200 0.180 0.000 2.319 194 E HA 0.254 4.600 4.350 -0.006 0.000 0.268 194 E C -2.295 174.468 176.600 0.272 0.000 1.050 194 E CA -1.780 54.745 56.400 0.207 0.000 0.878 194 E CB 0.598 30.412 29.700 0.190 0.000 1.066 194 E HN 0.341 nan 8.360 nan 0.000 0.406 195 P HA 0.096 nan 4.420 nan 0.000 0.275 195 P C -1.427 175.933 177.300 0.100 0.000 1.227 195 P CA -0.231 62.944 63.100 0.124 0.000 0.781 195 P CB 0.968 32.593 31.700 -0.125 0.000 0.906 196 A N 2.128 125.002 122.820 0.089 0.000 2.287 196 A HA 0.636 4.953 4.320 -0.006 0.000 0.317 196 A C 1.061 178.649 177.584 0.005 0.000 1.220 196 A CA -0.022 52.054 52.037 0.065 0.000 0.835 196 A CB 0.101 19.177 19.000 0.126 0.000 1.180 196 A HN 0.770 nan 8.150 nan 0.000 0.500 197 G N 1.367 110.167 108.800 -0.000 0.000 2.176 197 G HA2 -0.186 3.771 3.960 -0.006 0.000 0.253 197 G HA3 -0.186 3.771 3.960 -0.006 0.000 0.253 197 G C 0.746 175.655 174.900 0.015 0.000 0.979 197 G CA 0.658 45.746 45.100 -0.020 0.000 0.641 197 G HN 1.984 nan 8.290 nan 0.000 0.530 198 S N -0.515 115.200 115.700 0.025 0.000 2.558 198 S HA 0.156 4.623 4.470 -0.006 0.000 0.293 198 S C 0.848 175.524 174.600 0.127 0.000 1.292 198 S CA 1.025 59.257 58.200 0.054 0.000 1.063 198 S CB 0.350 63.560 63.200 0.016 0.000 0.831 198 S HN 0.620 nan 8.310 nan 0.000 0.499 199 H N 3.061 122.172 119.070 0.068 0.000 2.487 199 H HA 0.394 4.946 4.556 -0.007 0.000 0.290 199 H C 1.291 176.728 175.328 0.182 0.000 1.081 199 H CA 0.044 56.161 56.048 0.115 0.000 1.116 199 H CB -0.589 29.248 29.762 0.126 0.000 1.560 199 H HN 1.082 nan 8.280 nan 0.000 0.548 200 G N 0.222 109.178 108.800 0.259 0.000 2.575 200 G HA2 -0.379 3.577 3.960 -0.006 0.000 0.267 200 G HA3 -0.379 3.577 3.960 -0.006 0.000 0.267 200 G C 0.761 175.723 174.900 0.105 0.000 1.264 200 G CA -0.027 45.188 45.100 0.191 0.000 0.935 200 G HN 0.268 nan 8.290 nan 0.000 0.568 201 V N 0.119 120.042 119.914 0.015 0.000 3.398 201 V HA 0.017 4.133 4.120 -0.006 0.000 0.275 201 V C 1.271 177.119 176.094 -0.410 0.000 1.207 201 V CA 2.524 64.700 62.300 -0.207 0.000 1.189 201 V CB -0.855 30.800 31.823 -0.280 0.000 0.838 201 V HN 0.477 nan 8.190 nan 0.000 0.546 202 W N -1.137 120.097 121.300 -0.110 0.000 2.407 202 W HA 0.558 5.222 4.660 0.006 0.000 0.370 202 W C 0.727 177.031 176.519 -0.358 0.000 0.928 202 W CA 0.005 57.195 57.345 -0.258 0.000 2.005 202 W CB 0.535 29.761 29.460 -0.389 0.000 1.171 202 W HN 0.183 nan 8.180 nan 0.000 0.572 203 G N -0.131 108.668 108.800 -0.001 0.000 2.605 203 G HA2 0.373 4.329 3.960 -0.006 0.000 0.296 203 G HA3 0.373 4.329 3.960 -0.006 0.000 0.296 203 G C -0.043 174.849 174.900 -0.013 0.000 1.304 203 G CA -0.634 44.478 45.100 0.020 0.000 0.941 203 G HN -0.063 nan 8.290 nan 0.000 0.475 204 L N -0.055 121.160 121.223 -0.014 0.000 1.976 204 L HA -0.009 4.327 4.340 -0.006 0.000 0.223 204 L C 0.749 177.601 176.870 -0.030 0.000 1.081 204 L CA 2.615 57.408 54.840 -0.079 0.000 0.784 204 L CB -0.215 41.747 42.059 -0.163 0.000 0.896 204 L HN 0.720 nan 8.230 nan 0.000 0.438 205 D N -3.643 116.802 120.400 0.075 0.000 2.623 205 D HA 0.048 4.685 4.640 -0.006 0.000 0.241 205 D C -0.157 176.183 176.300 0.067 0.000 1.241 205 D CA -0.327 53.765 54.000 0.152 0.000 0.788 205 D CB 1.152 42.215 40.800 0.439 0.000 1.413 205 D HN -0.060 nan 8.370 nan 0.000 0.429 206 D N 0.211 120.583 120.400 -0.048 0.000 2.144 206 D HA -0.074 4.562 4.640 -0.006 0.000 0.200 206 D C 0.963 177.012 176.300 -0.419 0.000 0.978 206 D CA 1.490 55.308 54.000 -0.303 0.000 0.833 206 D CB 0.160 40.622 40.800 -0.563 0.000 0.961 206 D HN 0.504 nan 8.370 nan 0.000 0.470 207 H N -2.526 116.498 119.070 -0.077 0.000 2.927 207 H HA 0.261 4.813 4.556 -0.005 0.000 0.255 207 H C -0.059 175.019 175.328 -0.417 0.000 0.974 207 H CA -0.191 55.632 56.048 -0.375 0.000 1.199 207 H CB 0.601 30.017 29.762 -0.576 0.000 1.447 207 H HN -0.040 nan 8.280 nan 0.000 0.467 208 F N -1.229 118.922 119.950 0.335 0.000 2.579 208 F HA 0.381 4.905 4.527 -0.005 0.000 0.324 208 F C 0.873 176.895 175.800 0.369 0.000 1.058 208 F CA -0.698 57.488 58.000 0.311 0.000 0.944 208 F CB 2.067 41.161 39.000 0.157 0.000 1.245 208 F HN 0.060 nan 8.300 nan 0.000 0.477 209 H N -0.321 119.042 119.070 0.488 0.000 2.526 209 H HA 0.183 4.735 4.556 -0.007 0.000 0.181 209 H C 1.579 177.119 175.328 0.353 0.000 0.885 209 H CA 0.183 56.516 56.048 0.475 0.000 0.889 209 H CB 0.357 30.416 29.762 0.495 0.000 1.050 209 H HN 0.542 nan 8.280 nan 0.000 0.465 210 L N 2.140 123.666 121.223 0.507 0.000 1.990 210 L HA -0.173 4.163 4.340 -0.006 0.000 0.213 210 L C 2.391 179.279 176.870 0.029 0.000 1.072 210 L CA 2.243 57.198 54.840 0.192 0.000 0.755 210 L CB -0.794 41.421 42.059 0.260 0.000 0.889 210 L HN 0.428 nan 8.230 nan 0.000 0.432 211 V N -1.761 118.065 119.914 -0.146 0.000 2.233 211 V HA -0.420 3.696 4.120 -0.006 0.000 0.252 211 V C 2.278 178.141 176.094 -0.386 0.000 1.063 211 V CA 2.389 64.273 62.300 -0.692 0.000 1.032 211 V CB -1.856 29.218 31.823 -1.248 0.000 0.645 211 V HN 0.379 nan 8.190 nan 0.000 0.446 212 Y N 0.342 120.593 120.300 -0.082 0.000 2.207 212 Y HA -0.099 4.447 4.550 -0.006 0.000 0.287 212 Y C 2.558 178.586 175.900 0.214 0.000 1.156 212 Y CA 1.816 59.903 58.100 -0.022 0.000 1.182 212 Y CB -0.490 37.867 38.460 -0.171 0.000 0.979 212 Y HN 0.181 nan 8.280 nan 0.000 0.521 213 I N -0.989 119.769 120.570 0.313 0.000 2.493 213 I HA -0.266 3.901 4.170 -0.006 0.000 0.254 213 I C 1.702 177.887 176.117 0.114 0.000 1.160 213 I CA 0.659 62.092 61.300 0.220 0.000 1.445 213 I CB -0.124 37.933 38.000 0.095 0.000 1.086 213 I HN 0.235 nan 8.210 nan 0.000 0.433 214 L N 0.249 121.497 121.223 0.041 0.000 2.084 214 L HA 0.058 4.395 4.340 -0.006 0.000 0.202 214 L C 2.561 179.505 176.870 0.122 0.000 1.074 214 L CA 1.890 56.748 54.840 0.029 0.000 0.757 214 L CB -1.818 40.172 42.059 -0.115 0.000 0.918 214 L HN 0.177 nan 8.230 nan 0.000 0.444 215 G N -0.317 108.589 108.800 0.177 0.000 2.628 215 G HA2 -0.390 3.567 3.960 -0.006 0.000 0.217 215 G HA3 -0.390 3.567 3.960 -0.006 0.000 0.217 215 G C 1.747 176.525 174.900 -0.203 0.000 1.240 215 G CA 2.195 47.311 45.100 0.026 0.000 0.792 215 G HN 0.510 nan 8.290 nan 0.000 0.593 216 S N 0.275 116.029 115.700 0.090 0.000 2.393 216 S HA -0.290 4.176 4.470 -0.006 0.000 0.234 216 S C 2.390 177.011 174.600 0.036 0.000 1.064 216 S CA 2.439 60.689 58.200 0.083 0.000 1.088 216 S CB -1.042 62.406 63.200 0.414 0.000 0.939 216 S HN 0.410 nan 8.310 nan 0.000 0.448 217 S N 1.446 117.180 115.700 0.057 0.000 2.359 217 S HA -0.241 4.226 4.470 -0.006 0.000 0.223 217 S C 2.200 176.789 174.600 -0.019 0.000 1.039 217 S CA 1.787 60.011 58.200 0.041 0.000 1.042 217 S CB -0.779 62.441 63.200 0.033 0.000 0.915 217 S HN 0.734 nan 8.310 nan 0.000 0.439 218 Q N -0.942 118.789 119.800 -0.115 0.000 2.156 218 Q HA -0.191 4.145 4.340 -0.006 0.000 0.211 218 Q C 1.496 177.452 176.000 -0.073 0.000 0.995 218 Q CA 1.909 57.610 55.803 -0.169 0.000 0.877 218 Q CB -0.238 28.270 28.738 -0.384 0.000 0.920 218 Q HN 0.690 nan 8.270 nan 0.000 0.416 219 W N 0.405 121.521 121.300 -0.307 0.000 3.290 219 W HA 0.138 4.795 4.660 -0.006 0.000 0.287 219 W C 1.764 178.215 176.519 -0.113 0.000 1.288 219 W CA -0.327 56.797 57.345 -0.369 0.000 1.725 219 W CB -0.514 28.412 29.460 -0.890 0.000 1.103 219 W HN 0.340 nan 8.180 nan 0.000 0.670 220 Q N 0.885 120.796 119.800 0.184 0.000 2.065 220 Q HA -0.244 4.092 4.340 -0.006 0.000 0.213 220 Q C 1.999 178.097 176.000 0.164 0.000 1.012 220 Q CA 2.558 58.482 55.803 0.202 0.000 0.876 220 Q CB -0.474 28.349 28.738 0.142 0.000 0.954 220 Q HN 0.259 nan 8.270 nan 0.000 0.413 221 L N 0.271 121.572 121.223 0.130 0.000 2.217 221 L HA -0.101 4.235 4.340 -0.006 0.000 0.211 221 L C 2.183 179.103 176.870 0.084 0.000 1.107 221 L CA 0.456 55.357 54.840 0.102 0.000 0.783 221 L CB -0.344 41.774 42.059 0.098 0.000 0.919 221 L HN 0.392 nan 8.230 nan 0.000 0.442 222 L N -2.616 118.658 121.223 0.085 0.000 2.599 222 L HA 0.051 4.388 4.340 -0.006 0.000 0.230 222 L C 1.637 178.537 176.870 0.049 0.000 1.141 222 L CA 0.115 54.977 54.840 0.036 0.000 0.877 222 L CB -0.988 41.055 42.059 -0.027 0.000 1.009 222 L HN 0.137 nan 8.230 nan 0.000 0.447 223 D N 2.664 123.142 120.400 0.130 0.000 2.653 223 D HA -0.409 4.228 4.640 -0.006 0.000 0.199 223 D C 2.090 178.442 176.300 0.087 0.000 1.042 223 D CA 2.229 56.347 54.000 0.197 0.000 0.876 223 D CB -0.582 40.347 40.800 0.215 0.000 1.010 223 D HN 0.348 nan 8.370 nan 0.000 0.473 224 A N -0.256 122.581 122.820 0.029 0.000 1.892 224 A HA -0.238 4.079 4.320 -0.006 0.000 0.218 224 A C 2.113 179.674 177.584 -0.039 0.000 1.188 224 A CA 1.880 53.910 52.037 -0.012 0.000 0.631 224 A CB -0.779 18.211 19.000 -0.017 0.000 0.822 224 A HN 0.440 nan 8.150 nan 0.000 0.447 225 Q N -0.060 119.713 119.800 -0.045 0.000 2.292 225 Q HA 0.402 4.738 4.340 -0.006 0.000 0.247 225 Q C -0.116 175.791 176.000 -0.156 0.000 0.911 225 Q CA -0.169 55.584 55.803 -0.083 0.000 0.948 225 Q CB -0.264 28.437 28.738 -0.062 0.000 1.093 225 Q HN 0.603 nan 8.270 nan 0.000 0.428 226 A N 1.200 123.902 122.820 -0.198 0.000 2.310 226 A HA 0.372 4.688 4.320 -0.006 0.000 0.299 226 A C -1.550 175.674 177.584 -0.601 0.000 1.147 226 A CA -1.366 50.405 52.037 -0.444 0.000 0.818 226 A CB 0.393 19.180 19.000 -0.354 0.000 1.096 226 A HN 0.110 nan 8.150 nan 0.000 0.495 227 P HA -0.043 nan 4.420 nan 0.000 0.219 227 P C -0.139 176.711 177.300 -0.751 0.000 1.146 227 P CA 1.258 63.897 63.100 -0.769 0.000 0.808 227 P CB -0.039 31.087 31.700 -0.957 0.000 0.779 228 L N -1.421 119.258 121.223 -0.908 0.000 2.409 228 L HA 0.403 4.739 4.340 -0.006 0.000 0.262 228 L C 0.001 176.890 176.870 0.032 0.000 0.992 228 L CA -1.238 53.379 54.840 -0.371 0.000 0.817 228 L CB 1.873 43.808 42.059 -0.207 0.000 1.350 228 L HN -0.305 nan 8.230 nan 0.000 0.411 229 Q N 1.421 121.248 119.800 0.045 0.000 2.260 229 Q HA 0.286 4.623 4.340 -0.006 0.000 0.242 229 Q C -1.791 174.092 176.000 -0.195 0.000 0.932 229 Q CA -2.110 53.680 55.803 -0.022 0.000 0.891 229 Q CB 1.223 29.886 28.738 -0.125 0.000 1.222 229 Q HN 0.251 nan 8.270 nan 0.000 0.453 230 P HA -0.187 nan 4.420 nan 0.000 0.217 230 P C 1.029 178.092 177.300 -0.395 0.000 1.151 230 P CA 1.383 63.906 63.100 -0.961 0.000 0.849 230 P CB 0.178 31.231 31.700 -1.080 0.000 0.787 231 R N 0.141 120.461 120.500 -0.300 0.000 2.185 231 R HA -0.198 4.138 4.340 -0.006 0.000 0.247 231 R C 1.714 177.929 176.300 -0.143 0.000 1.159 231 R CA 1.545 57.521 56.100 -0.206 0.000 0.988 231 R CB -0.220 29.983 30.300 -0.161 0.000 0.871 231 R HN 0.310 nan 8.270 nan 0.000 0.458 232 E N -0.335 119.818 120.200 -0.078 0.000 2.415 232 E HA -0.052 4.295 4.350 -0.006 0.000 0.197 232 E C 1.622 178.240 176.600 0.029 0.000 1.007 232 E CA 0.343 56.733 56.400 -0.018 0.000 0.890 232 E CB 0.143 29.849 29.700 0.010 0.000 0.891 232 E HN 0.425 nan 8.360 nan 0.000 0.496 233 I N -0.983 119.636 120.570 0.081 0.000 2.800 233 I HA -0.201 3.965 4.170 -0.006 0.000 0.266 233 I C 1.680 177.751 176.117 -0.075 0.000 1.249 233 I CA 1.302 62.677 61.300 0.124 0.000 1.458 233 I CB -0.351 37.834 38.000 0.309 0.000 1.093 233 I HN 0.017 nan 8.210 nan 0.000 0.466 234 L N 0.603 121.740 121.223 -0.144 0.000 2.610 234 L HA 0.051 4.388 4.340 -0.006 0.000 0.232 234 L C 0.636 177.427 176.870 -0.130 0.000 1.149 234 L CA 0.474 55.174 54.840 -0.234 0.000 0.872 234 L CB -0.509 41.432 42.059 -0.195 0.000 0.992 234 L HN 0.372 nan 8.230 nan 0.000 0.447 235 D N 0.704 121.072 120.400 -0.054 0.000 2.443 235 D HA 0.068 4.704 4.640 -0.006 0.000 0.221 235 D C 0.932 177.243 176.300 0.018 0.000 1.097 235 D CA -0.198 53.798 54.000 -0.007 0.000 0.865 235 D CB 0.988 41.797 40.800 0.015 0.000 1.034 235 D HN 0.084 nan 8.370 nan 0.000 0.511 236 K N 1.526 121.934 120.400 0.012 0.000 2.052 236 K HA -0.185 4.131 4.320 -0.006 0.000 0.215 236 K C 1.796 178.431 176.600 0.058 0.000 1.053 236 K CA 1.041 57.350 56.287 0.037 0.000 0.934 236 K CB -0.358 32.170 32.500 0.046 0.000 0.717 236 K HN 0.205 nan 8.250 nan 0.000 0.450 237 S N 1.108 116.838 115.700 0.051 0.000 2.387 237 S HA -0.097 4.370 4.470 -0.006 0.000 0.230 237 S C 1.937 176.584 174.600 0.078 0.000 1.035 237 S CA 1.080 59.312 58.200 0.054 0.000 1.014 237 S CB -0.145 63.079 63.200 0.041 0.000 0.836 237 S HN 0.220 nan 8.310 nan 0.000 0.466 238 L N -0.148 121.142 121.223 0.112 0.000 2.102 238 L HA 0.024 4.360 4.340 -0.006 0.000 0.202 238 L C 2.323 179.370 176.870 0.295 0.000 1.076 238 L CA 0.493 55.452 54.840 0.198 0.000 0.761 238 L CB -0.706 41.467 42.059 0.190 0.000 0.921 238 L HN 0.138 nan 8.230 nan 0.000 0.444 239 V N 0.509 120.566 119.914 0.238 0.000 2.252 239 V HA -0.446 3.671 4.120 -0.006 0.000 0.255 239 V C 2.783 179.000 176.094 0.205 0.000 1.071 239 V CA 2.368 64.814 62.300 0.244 0.000 1.050 239 V CB -0.517 31.407 31.823 0.168 0.000 0.654 239 V HN 0.438 nan 8.190 nan 0.000 0.448 240 R N -0.604 119.976 120.500 0.133 0.000 2.080 240 R HA -0.247 4.089 4.340 -0.006 0.000 0.236 240 R C 2.415 178.737 176.300 0.037 0.000 1.137 240 R CA 2.229 58.378 56.100 0.081 0.000 0.943 240 R CB -0.424 29.907 30.300 0.053 0.000 0.846 240 R HN 0.691 nan 8.270 nan 0.000 0.431 241 E N -0.986 119.214 120.200 0.001 0.000 2.187 241 E HA -0.249 4.098 4.350 -0.006 0.000 0.199 241 E C 0.808 177.156 176.600 -0.420 0.000 1.004 241 E CA 1.689 57.958 56.400 -0.218 0.000 0.813 241 E CB 0.021 29.558 29.700 -0.271 0.000 0.736 241 E HN 0.509 nan 8.360 nan 0.000 0.468 242 Y N -0.818 119.548 120.300 0.110 0.000 2.481 242 Y HA 0.117 4.663 4.550 -0.006 0.000 0.247 242 Y C 1.408 177.366 175.900 0.096 0.000 1.151 242 Y CA 0.168 58.352 58.100 0.141 0.000 1.238 242 Y CB 0.525 39.153 38.460 0.280 0.000 1.179 242 Y HN -0.002 nan 8.280 nan 0.000 0.524 243 K N -0.368 120.129 120.400 0.162 0.000 2.520 243 K HA -0.145 4.171 4.320 -0.006 0.000 0.197 243 K C 0.386 177.031 176.600 0.075 0.000 1.043 243 K CA 1.823 58.178 56.287 0.114 0.000 0.944 243 K CB -0.308 32.252 32.500 0.099 0.000 0.770 243 K HN 0.186 nan 8.250 nan 0.000 0.480 244 D N -0.158 120.284 120.400 0.070 0.000 2.355 244 D HA 0.009 4.645 4.640 -0.006 0.000 0.206 244 D C 0.732 177.093 176.300 0.101 0.000 1.010 244 D CA 0.916 54.964 54.000 0.079 0.000 0.875 244 D CB 0.367 41.200 40.800 0.055 0.000 0.966 244 D HN 0.303 nan 8.370 nan 0.000 0.512 245 T N -0.103 114.483 114.554 0.054 0.000 3.014 245 T HA 0.038 4.384 4.350 -0.006 0.000 0.250 245 T C 0.662 175.249 174.700 -0.189 0.000 1.060 245 T CA -0.105 61.958 62.100 -0.061 0.000 1.040 245 T CB 0.761 69.708 68.868 0.132 0.000 0.971 245 T HN 0.018 nan 8.240 nan 0.000 0.497 246 N N -0.227 118.394 118.700 -0.132 0.000 2.425 246 N HA 0.219 4.956 4.740 -0.006 0.000 0.289 246 N C -0.457 174.903 175.510 -0.250 0.000 1.074 246 N CA -0.357 52.479 53.050 -0.357 0.000 0.905 246 N CB 1.238 39.363 38.487 -0.604 0.000 1.586 246 N HN -0.028 nan 8.380 nan 0.000 0.490 247 F N 1.540 121.405 119.950 -0.141 0.000 2.234 247 F HA -0.085 4.439 4.527 -0.006 0.000 0.299 247 F C 1.796 177.467 175.800 -0.216 0.000 1.087 247 F CA 0.648 58.523 58.000 -0.209 0.000 1.340 247 F CB 0.007 38.849 39.000 -0.262 0.000 1.031 247 F HN 0.606 nan 8.300 nan 0.000 0.500 248 Y N -0.471 119.763 120.300 -0.110 0.000 2.293 248 Y HA -0.263 4.283 4.550 -0.006 0.000 0.291 248 Y C 2.379 178.351 175.900 0.121 0.000 1.137 248 Y CA 1.176 59.312 58.100 0.059 0.000 1.202 248 Y CB -0.336 38.134 38.460 0.016 0.000 0.990 248 Y HN 0.057 nan 8.280 nan 0.000 0.537 249 C N -0.745 118.673 119.300 0.198 0.000 2.475 249 C HA -0.119 4.338 4.460 -0.006 0.000 0.279 249 C C 2.649 177.737 174.990 0.164 0.000 1.322 249 C CA 0.987 60.147 59.018 0.237 0.000 1.734 249 C CB -0.920 26.974 27.740 0.257 0.000 2.005 249 C HN 0.584 nan 8.230 nan 0.000 0.495 250 Q N 1.115 120.963 119.800 0.080 0.000 1.993 250 Q HA -0.100 4.237 4.340 -0.006 0.000 0.202 250 Q C 2.276 178.272 176.000 -0.007 0.000 0.984 250 Q CA 2.098 57.919 55.803 0.030 0.000 0.837 250 Q CB -0.571 28.168 28.738 0.001 0.000 0.902 250 Q HN 0.652 nan 8.270 nan 0.000 0.423 251 G N 1.966 110.662 108.800 -0.175 0.000 2.719 251 G HA2 -0.319 3.638 3.960 -0.006 0.000 0.219 251 G HA3 -0.319 3.638 3.960 -0.006 0.000 0.219 251 G C 1.405 176.459 174.900 0.258 0.000 1.234 251 G CA 1.326 46.326 45.100 -0.168 0.000 0.788 251 G HN 0.394 nan 8.290 nan 0.000 0.619 252 I N 1.555 122.326 120.570 0.335 0.000 2.226 252 I HA -0.169 3.998 4.170 -0.006 0.000 0.245 252 I C 2.451 178.743 176.117 0.293 0.000 1.100 252 I CA 1.671 63.187 61.300 0.361 0.000 1.374 252 I CB -1.277 36.885 38.000 0.269 0.000 1.057 252 I HN 0.275 nan 8.210 nan 0.000 0.413 253 N N 1.032 119.873 118.700 0.235 0.000 2.137 253 N HA -0.277 4.460 4.740 -0.006 0.000 0.190 253 N C 1.823 177.482 175.510 0.249 0.000 1.017 253 N CA 1.485 54.659 53.050 0.207 0.000 0.859 253 N CB -0.299 38.292 38.487 0.173 0.000 1.002 253 N HN 0.217 nan 8.380 nan 0.000 0.428 254 F N 0.769 120.794 119.950 0.125 0.000 2.128 254 F HA 0.145 4.668 4.527 -0.006 0.000 0.295 254 F C 1.915 177.822 175.800 0.177 0.000 1.100 254 F CA 0.822 58.899 58.000 0.129 0.000 1.260 254 F CB -0.436 38.630 39.000 0.111 0.000 1.009 254 F HN 0.051 nan 8.300 nan 0.000 0.476 255 I N 0.550 121.192 120.570 0.120 0.000 2.087 255 I HA -0.426 3.741 4.170 -0.006 0.000 0.240 255 I C 2.221 178.361 176.117 0.039 0.000 1.054 255 I CA 1.877 63.217 61.300 0.067 0.000 1.311 255 I CB -0.791 37.406 38.000 0.328 0.000 1.024 255 I HN 0.210 nan 8.210 nan 0.000 0.402 256 N N 0.207 119.028 118.700 0.202 0.000 2.417 256 N HA -0.222 4.515 4.740 -0.006 0.000 0.187 256 N C 1.680 177.230 175.510 0.065 0.000 1.027 256 N CA 1.274 54.442 53.050 0.196 0.000 0.891 256 N CB 0.022 38.633 38.487 0.207 0.000 0.956 256 N HN 0.528 nan 8.380 nan 0.000 0.442 257 E N -0.233 119.956 120.200 -0.020 0.000 2.110 257 E HA 0.007 4.354 4.350 -0.006 0.000 0.193 257 E C 1.949 178.485 176.600 -0.107 0.000 0.950 257 E CA 0.071 56.451 56.400 -0.034 0.000 0.840 257 E CB 0.252 29.954 29.700 0.003 0.000 0.809 257 E HN -0.071 nan 8.360 nan 0.000 0.465 258 V N 1.469 121.239 119.914 -0.240 0.000 2.332 258 V HA -0.192 3.925 4.120 -0.006 0.000 0.248 258 V C 0.914 176.877 176.094 -0.218 0.000 1.055 258 V CA 1.554 63.695 62.300 -0.265 0.000 1.038 258 V CB -0.245 31.298 31.823 -0.466 0.000 0.651 258 V HN 0.102 nan 8.190 nan 0.000 0.450 259 K N -1.330 118.912 120.400 -0.264 0.000 2.207 259 K HA 0.401 4.717 4.320 -0.006 0.000 0.255 259 K C 0.329 176.743 176.600 -0.310 0.000 0.941 259 K CA -0.526 55.531 56.287 -0.383 0.000 0.825 259 K CB 1.802 33.874 32.500 -0.713 0.000 1.119 259 K HN -0.050 nan 8.250 nan 0.000 0.430 260 M N 0.996 120.469 119.600 -0.212 0.000 2.516 260 M HA 0.162 4.638 4.480 -0.006 0.000 0.259 260 M C 0.762 177.083 176.300 0.035 0.000 1.146 260 M CA 0.599 55.860 55.300 -0.065 0.000 1.122 260 M CB 0.639 33.207 32.600 -0.053 0.000 1.341 260 M HN 0.769 nan 8.290 nan 0.000 0.478 261 G N -0.124 108.743 108.800 0.112 0.000 2.509 261 G HA2 0.427 4.384 3.960 -0.006 0.000 0.269 261 G HA3 0.427 4.384 3.960 -0.006 0.000 0.269 261 G C -2.498 172.523 174.900 0.201 0.000 1.416 261 G CA -0.938 44.256 45.100 0.158 0.000 1.052 261 G HN 0.131 nan 8.290 nan 0.000 0.542 262 P HA 0.120 nan 4.420 nan 0.000 0.271 262 P C 0.236 177.519 177.300 -0.028 0.000 1.220 262 P CA -0.409 62.735 63.100 0.074 0.000 0.768 262 P CB 0.631 32.338 31.700 0.011 0.000 0.848 263 F N 3.272 123.121 119.950 -0.168 0.000 2.115 263 F HA -0.262 4.262 4.527 -0.005 0.000 0.300 263 F C 2.120 177.608 175.800 -0.521 0.000 1.092 263 F CA 1.944 59.647 58.000 -0.496 0.000 1.245 263 F CB -0.066 38.872 39.000 -0.103 0.000 0.995 263 F HN 0.436 nan 8.300 nan 0.000 0.481 264 E N -0.169 119.964 120.200 -0.112 0.000 2.160 264 E HA -0.280 4.066 4.350 -0.006 0.000 0.195 264 E C 1.898 178.216 176.600 -0.470 0.000 0.991 264 E CA 1.575 57.736 56.400 -0.399 0.000 0.810 264 E CB -0.147 29.161 29.700 -0.654 0.000 0.742 264 E HN 0.570 nan 8.360 nan 0.000 0.466 265 E N -0.880 119.096 120.200 -0.373 0.000 2.216 265 E HA -0.120 4.227 4.350 -0.006 0.000 0.192 265 E C 1.767 178.215 176.600 -0.253 0.000 0.988 265 E CA 1.240 57.478 56.400 -0.270 0.000 0.834 265 E CB 0.093 29.704 29.700 -0.149 0.000 0.772 265 E HN 0.554 nan 8.360 nan 0.000 0.479 266 H N -3.428 115.473 119.070 -0.281 0.000 2.750 266 H HA 0.347 4.899 4.556 -0.007 0.000 0.263 266 H C 0.326 175.427 175.328 -0.379 0.000 0.964 266 H CA 0.231 56.108 56.048 -0.286 0.000 1.205 266 H CB 0.710 30.340 29.762 -0.221 0.000 1.454 266 H HN -0.119 nan 8.280 nan 0.000 0.503 267 S N 2.947 118.260 115.700 -0.645 0.000 2.327 267 S HA 0.193 4.660 4.470 -0.006 0.000 0.203 267 S C -1.873 172.461 174.600 -0.443 0.000 1.326 267 S CA -0.931 56.930 58.200 -0.566 0.000 1.248 267 S CB 1.374 63.972 63.200 -1.003 0.000 1.199 267 S HN 0.289 nan 8.310 nan 0.000 0.422 268 P HA -0.106 nan 4.420 nan 0.000 0.216 268 P C 1.307 178.544 177.300 -0.105 0.000 1.150 268 P CA 0.985 63.937 63.100 -0.246 0.000 0.837 268 P CB 0.159 31.660 31.700 -0.331 0.000 0.786 269 I N -0.546 119.948 120.570 -0.127 0.000 2.110 269 I HA -0.226 3.941 4.170 -0.006 0.000 0.236 269 I C 2.683 178.803 176.117 0.004 0.000 1.068 269 I CA 1.253 62.519 61.300 -0.056 0.000 1.333 269 I CB -0.905 37.051 38.000 -0.074 0.000 1.054 269 I HN -0.210 nan 8.210 nan 0.000 0.402 270 L N -0.505 120.704 121.223 -0.022 0.000 2.089 270 L HA -0.319 4.018 4.340 -0.006 0.000 0.213 270 L C 2.625 179.638 176.870 0.238 0.000 1.079 270 L CA 1.753 56.638 54.840 0.076 0.000 0.758 270 L CB -0.951 41.176 42.059 0.113 0.000 0.891 270 L HN 0.335 nan 8.230 nan 0.000 0.433 271 Y N 1.079 121.467 120.300 0.147 0.000 2.089 271 Y HA -0.360 4.186 4.550 -0.006 0.000 0.282 271 Y C 2.386 178.322 175.900 0.059 0.000 1.139 271 Y CA 2.117 60.326 58.100 0.182 0.000 1.123 271 Y CB -0.266 38.251 38.460 0.095 0.000 0.980 271 Y HN 0.161 nan 8.280 nan 0.000 0.493 272 D N 0.140 120.711 120.400 0.285 0.000 2.149 272 D HA -0.260 4.376 4.640 -0.006 0.000 0.194 272 D C 2.090 178.393 176.300 0.004 0.000 1.001 272 D CA 2.202 56.284 54.000 0.136 0.000 0.849 272 D CB -0.338 40.517 40.800 0.093 0.000 0.939 272 D HN 0.504 nan 8.370 nan 0.000 0.449 273 I N 0.131 120.704 120.570 0.006 0.000 2.208 273 I HA -0.277 3.889 4.170 -0.006 0.000 0.245 273 I C 2.372 178.420 176.117 -0.115 0.000 1.097 273 I CA 1.132 62.416 61.300 -0.026 0.000 1.363 273 I CB -0.443 37.579 38.000 0.036 0.000 1.051 273 I HN 0.062 nan 8.210 nan 0.000 0.413 274 A N -0.162 122.572 122.820 -0.143 0.000 2.015 274 A HA -0.074 4.243 4.320 -0.006 0.000 0.219 274 A C 2.228 179.643 177.584 -0.283 0.000 1.163 274 A CA 1.189 53.087 52.037 -0.230 0.000 0.646 274 A CB -0.437 18.419 19.000 -0.239 0.000 0.806 274 A HN 0.282 nan 8.150 nan 0.000 0.448 275 V N -1.461 118.282 119.914 -0.286 0.000 3.621 275 V HA 0.080 4.196 4.120 -0.006 0.000 0.285 275 V C 1.656 177.673 176.094 -0.128 0.000 1.346 275 V CA 1.748 63.905 62.300 -0.238 0.000 1.104 275 V CB 0.435 32.079 31.823 -0.298 0.000 0.913 275 V HN 0.598 nan 8.190 nan 0.000 0.432 276 T N -1.669 112.814 114.554 -0.118 0.000 3.098 276 T HA 0.203 4.550 4.350 -0.006 0.000 0.256 276 T C 0.343 174.992 174.700 -0.084 0.000 0.921 276 T CA 0.133 62.189 62.100 -0.073 0.000 0.916 276 T CB 0.819 69.668 68.868 -0.032 0.000 1.246 276 T HN 0.007 nan 8.240 nan 0.000 0.511 277 V N 5.262 125.104 119.914 -0.119 0.000 2.385 277 V HA 0.243 4.359 4.120 -0.006 0.000 0.269 277 V C -1.365 174.612 176.094 -0.196 0.000 1.043 277 V CA -1.391 60.830 62.300 -0.133 0.000 0.906 277 V CB 1.372 33.121 31.823 -0.123 0.000 0.995 277 V HN 0.250 nan 8.190 nan 0.000 0.467 278 P HA -0.031 nan 4.420 nan 0.000 0.225 278 P C 0.214 177.373 177.300 -0.235 0.000 1.156 278 P CA 0.743 63.742 63.100 -0.168 0.000 0.787 278 P CB 0.381 32.019 31.700 -0.105 0.000 0.802 279 R N -2.634 117.719 120.500 -0.245 0.000 2.643 279 R HA 0.221 4.557 4.340 -0.006 0.000 0.269 279 R C -0.199 175.989 176.300 -0.187 0.000 1.037 279 R CA -0.860 55.092 56.100 -0.247 0.000 0.894 279 R CB -0.192 30.058 30.300 -0.083 0.000 1.238 279 R HN -0.212 nan 8.270 nan 0.000 0.459 280 W N 1.116 122.412 121.300 -0.007 0.000 2.342 280 W HA -0.224 4.433 4.660 -0.006 0.000 0.297 280 W C 2.351 178.887 176.519 0.028 0.000 1.213 280 W CA 1.974 59.322 57.345 0.005 0.000 1.251 280 W CB -0.146 29.354 29.460 0.066 0.000 1.136 280 W HN 0.789 nan 8.180 nan 0.000 0.526 281 S N 0.129 115.980 115.700 0.251 0.000 2.400 281 S HA -0.208 4.258 4.470 -0.006 0.000 0.232 281 S C 1.640 176.314 174.600 0.124 0.000 1.025 281 S CA 1.405 59.706 58.200 0.169 0.000 0.993 281 S CB -0.425 62.850 63.200 0.125 0.000 0.808 281 S HN 0.127 nan 8.310 nan 0.000 0.478 282 K N 1.361 121.810 120.400 0.082 0.000 2.002 282 K HA 0.096 4.413 4.320 -0.006 0.000 0.209 282 K C 2.100 178.748 176.600 0.080 0.000 1.048 282 K CA 1.273 57.593 56.287 0.056 0.000 0.930 282 K CB -1.033 31.469 32.500 0.004 0.000 0.714 282 K HN 0.260 nan 8.250 nan 0.000 0.438 283 V N 0.394 120.353 119.914 0.076 0.000 2.231 283 V HA -0.401 3.715 4.120 -0.006 0.000 0.248 283 V C 2.446 178.662 176.094 0.203 0.000 1.054 283 V CA 2.123 64.498 62.300 0.125 0.000 1.015 283 V CB -0.642 31.259 31.823 0.129 0.000 0.638 283 V HN 0.575 nan 8.190 nan 0.000 0.444 284 C N 0.083 119.524 119.300 0.234 0.000 2.401 284 C HA -0.248 4.209 4.460 -0.006 0.000 0.276 284 C C 2.909 178.006 174.990 0.179 0.000 1.233 284 C CA 2.047 61.196 59.018 0.218 0.000 1.753 284 C CB -0.979 26.879 27.740 0.197 0.000 2.029 284 C HN 0.672 nan 8.230 nan 0.000 0.478 285 K N 0.234 120.723 120.400 0.149 0.000 1.985 285 K HA -0.033 4.283 4.320 -0.006 0.000 0.210 285 K C 2.183 178.870 176.600 0.145 0.000 1.047 285 K CA 2.148 58.514 56.287 0.131 0.000 0.932 285 K CB -0.913 31.648 32.500 0.101 0.000 0.716 285 K HN 0.488 nan 8.250 nan 0.000 0.439 286 G N 1.277 110.158 108.800 0.135 0.000 2.513 286 G HA2 -0.267 3.689 3.960 -0.006 0.000 0.219 286 G HA3 -0.267 3.689 3.960 -0.006 0.000 0.219 286 G C 1.512 176.530 174.900 0.196 0.000 1.160 286 G CA 1.282 46.468 45.100 0.143 0.000 0.767 286 G HN 0.286 nan 8.290 nan 0.000 0.571 287 L N -0.263 121.100 121.223 0.233 0.000 2.093 287 L HA 0.046 4.383 4.340 -0.006 0.000 0.208 287 L C 2.919 180.033 176.870 0.407 0.000 1.085 287 L CA 0.243 55.286 54.840 0.338 0.000 0.755 287 L CB -0.368 41.902 42.059 0.351 0.000 0.904 287 L HN 0.202 nan 8.230 nan 0.000 0.435 288 L N -0.139 121.242 121.223 0.264 0.000 1.989 288 L HA -0.272 4.064 4.340 -0.006 0.000 0.211 288 L C 2.696 179.703 176.870 0.230 0.000 1.071 288 L CA 1.594 56.556 54.840 0.204 0.000 0.749 288 L CB -0.483 41.671 42.059 0.158 0.000 0.890 288 L HN 0.191 nan 8.230 nan 0.000 0.431 289 K N -0.666 119.857 120.400 0.204 0.000 2.089 289 K HA -0.279 4.038 4.320 -0.006 0.000 0.210 289 K C 2.084 178.806 176.600 0.203 0.000 1.048 289 K CA 1.947 58.342 56.287 0.179 0.000 0.926 289 K CB -0.235 32.352 32.500 0.145 0.000 0.714 289 K HN 0.252 nan 8.250 nan 0.000 0.448 290 M N -0.234 119.523 119.600 0.262 0.000 2.091 290 M HA -0.265 4.211 4.480 -0.006 0.000 0.259 290 M C 1.948 178.433 176.300 0.308 0.000 1.076 290 M CA 1.687 57.173 55.300 0.311 0.000 1.111 290 M CB -0.408 32.423 32.600 0.385 0.000 1.291 290 M HN 0.096 nan 8.290 nan 0.000 0.417 291 Y N 0.668 121.022 120.300 0.090 0.000 2.136 291 Y HA -0.433 4.115 4.550 -0.004 0.000 0.271 291 Y C 2.829 178.686 175.900 -0.073 0.000 1.252 291 Y CA 2.674 60.598 58.100 -0.293 0.000 1.117 291 Y CB -0.778 37.479 38.460 -0.338 0.000 0.932 291 Y HN 0.572 nan 8.280 nan 0.000 0.512 292 S N -1.671 114.118 115.700 0.148 0.000 2.489 292 S HA -0.056 4.411 4.470 -0.006 0.000 0.228 292 S C 1.676 176.299 174.600 0.038 0.000 0.995 292 S CA 0.934 59.180 58.200 0.077 0.000 0.934 292 S CB -0.659 62.615 63.200 0.123 0.000 0.771 292 S HN 0.195 nan 8.310 nan 0.000 0.522 293 V N 1.841 121.795 119.914 0.065 0.000 2.284 293 V HA 0.051 4.168 4.120 -0.006 0.000 0.236 293 V C 2.760 178.884 176.094 0.050 0.000 1.044 293 V CA 1.329 63.670 62.300 0.068 0.000 1.019 293 V CB -0.780 31.102 31.823 0.099 0.000 0.657 293 V HN 0.361 nan 8.190 nan 0.000 0.465 294 E N 0.344 120.592 120.200 0.080 0.000 2.265 294 E HA -0.135 4.211 4.350 -0.006 0.000 0.196 294 E C 2.019 178.623 176.600 0.005 0.000 0.996 294 E CA 1.579 58.043 56.400 0.107 0.000 0.832 294 E CB -0.237 29.589 29.700 0.211 0.000 0.756 294 E HN 0.586 nan 8.360 nan 0.000 0.491 295 V N -1.327 118.467 119.914 -0.201 0.000 2.743 295 V HA 0.044 4.160 4.120 -0.006 0.000 0.237 295 V C 1.974 177.948 176.094 -0.201 0.000 1.113 295 V CA 0.366 62.480 62.300 -0.310 0.000 1.141 295 V CB -0.292 31.150 31.823 -0.634 0.000 0.873 295 V HN 0.105 nan 8.190 nan 0.000 0.486 296 L N 0.119 121.216 121.223 -0.211 0.000 2.465 296 L HA 0.159 4.495 4.340 -0.006 0.000 0.224 296 L C 2.389 179.341 176.870 0.137 0.000 1.145 296 L CA 1.313 56.145 54.840 -0.013 0.000 0.834 296 L CB -0.290 41.761 42.059 -0.014 0.000 0.944 296 L HN 0.315 nan 8.230 nan 0.000 0.451 297 K N -0.443 120.004 120.400 0.080 0.000 2.387 297 K HA 0.123 4.439 4.320 -0.006 0.000 0.203 297 K C -0.269 176.411 176.600 0.135 0.000 1.030 297 K CA -0.065 56.297 56.287 0.125 0.000 1.099 297 K CB 0.640 33.187 32.500 0.078 0.000 0.863 297 K HN -0.123 nan 8.250 nan 0.000 0.529 298 K N 0.027 120.492 120.400 0.108 0.000 2.292 298 K HA 0.160 4.477 4.320 -0.006 0.000 0.257 298 K C 0.015 176.690 176.600 0.126 0.000 0.940 298 K CA -0.592 55.762 56.287 0.113 0.000 0.811 298 K CB 0.902 33.443 32.500 0.067 0.000 1.120 298 K HN -0.164 nan 8.250 nan 0.000 0.428 299 F N 6.097 126.042 119.950 -0.007 0.000 2.084 299 F HA 0.005 4.531 4.527 -0.003 0.000 0.296 299 F C -0.916 174.833 175.800 -0.086 0.000 1.111 299 F CA 0.974 58.955 58.000 -0.032 0.000 1.224 299 F CB -0.478 38.514 39.000 -0.013 0.000 0.991 299 F HN 0.497 nan 8.300 nan 0.000 0.471 300 P HA -0.146 nan 4.420 nan 0.000 0.220 300 P C 1.848 178.973 177.300 -0.291 0.000 1.144 300 P CA 1.443 64.383 63.100 -0.267 0.000 0.800 300 P CB -0.120 31.535 31.700 -0.076 0.000 0.772 301 V N -0.811 118.982 119.914 -0.202 0.000 3.125 301 V HA -0.044 4.073 4.120 -0.006 0.000 0.249 301 V C 2.257 178.228 176.094 -0.205 0.000 1.113 301 V CA 1.294 63.491 62.300 -0.170 0.000 1.106 301 V CB 0.259 32.024 31.823 -0.097 0.000 0.768 301 V HN 0.015 nan 8.190 nan 0.000 0.468 302 V N -1.887 117.893 119.914 -0.223 0.000 3.612 302 V HA 0.052 4.168 4.120 -0.006 0.000 0.268 302 V C 2.050 177.993 176.094 -0.252 0.000 1.365 302 V CA 0.901 63.093 62.300 -0.181 0.000 1.044 302 V CB -0.052 31.711 31.823 -0.099 0.000 0.820 302 V HN 0.595 nan 8.190 nan 0.000 0.444 303 Q N 0.850 120.367 119.800 -0.472 0.000 2.325 303 Q HA -0.269 4.068 4.340 -0.006 0.000 0.211 303 Q C 1.571 177.352 176.000 -0.364 0.000 0.988 303 Q CA 2.332 57.816 55.803 -0.532 0.000 0.887 303 Q CB -0.698 27.420 28.738 -1.034 0.000 0.915 303 Q HN 0.795 nan 8.270 nan 0.000 0.440 304 H N -1.111 117.884 119.070 -0.125 0.000 2.529 304 H HA 0.152 4.705 4.556 -0.005 0.000 0.277 304 H C -0.548 174.691 175.328 -0.148 0.000 1.004 304 H CA -0.507 55.458 56.048 -0.138 0.000 1.167 304 H CB -0.263 29.339 29.762 -0.266 0.000 1.445 304 H HN 0.185 nan 8.280 nan 0.000 0.554 305 F N 1.989 121.864 119.950 -0.125 0.000 2.538 305 F HA 0.006 4.529 4.527 -0.006 0.000 0.382 305 F C -0.253 175.389 175.800 -0.264 0.000 1.069 305 F CA -0.481 57.400 58.000 -0.199 0.000 1.138 305 F CB 0.188 38.979 39.000 -0.349 0.000 1.068 305 F HN 0.038 nan 8.300 nan 0.000 0.556 306 W N 6.530 127.376 121.300 -0.756 0.000 2.512 306 W HA 0.427 5.082 4.660 -0.007 0.000 0.335 306 W C -1.156 174.865 176.519 -0.829 0.000 1.088 306 W CA -1.413 55.406 57.345 -0.876 0.000 1.236 306 W CB 0.590 29.488 29.460 -0.936 0.000 1.307 306 W HN 0.215 nan 8.180 nan 0.000 0.567 307 F N 1.555 121.640 119.950 0.225 0.000 2.436 307 F HA 0.678 5.201 4.527 -0.007 0.000 0.340 307 F C 0.943 176.883 175.800 0.232 0.000 1.113 307 F CA -0.843 57.381 58.000 0.373 0.000 1.022 307 F CB 0.718 39.982 39.000 0.441 0.000 1.128 307 F HN 0.350 nan 8.300 nan 0.000 0.466 308 G N 0.309 109.385 108.800 0.461 0.000 2.641 308 G HA2 0.465 4.421 3.960 -0.006 0.000 0.239 308 G HA3 0.465 4.421 3.960 -0.006 0.000 0.239 308 G C 0.426 175.468 174.900 0.236 0.000 1.402 308 G CA 0.043 45.314 45.100 0.285 0.000 1.046 308 G HN 0.645 nan 8.290 nan 0.000 0.565 309 T N -4.251 110.338 114.554 0.059 0.000 3.004 309 T HA 0.334 4.680 4.350 -0.006 0.000 0.266 309 T C 1.608 176.158 174.700 -0.250 0.000 0.986 309 T CA 1.019 63.112 62.100 -0.013 0.000 0.902 309 T CB 0.711 69.585 68.868 0.010 0.000 1.118 309 T HN 0.658 nan 8.240 nan 0.000 0.522 310 G N 0.998 109.449 108.800 -0.581 0.000 2.695 310 G HA2 0.281 4.237 3.960 -0.006 0.000 0.219 310 G HA3 0.281 4.237 3.960 -0.006 0.000 0.219 310 G C 0.902 175.263 174.900 -0.897 0.000 1.295 310 G CA -0.135 44.068 45.100 -1.495 0.000 0.882 310 G HN 0.368 nan 8.290 nan 0.000 0.570 311 F N -0.244 119.451 119.950 -0.425 0.000 2.128 311 F HA 0.288 4.811 4.527 -0.006 0.000 0.295 311 F C 0.766 176.195 175.800 -0.618 0.000 1.100 311 F CA 0.561 58.282 58.000 -0.466 0.000 1.260 311 F CB 0.105 38.833 39.000 -0.453 0.000 1.009 311 F HN -0.036 nan 8.300 nan 0.000 0.476 312 F N 0.098 120.278 119.950 0.383 0.000 2.646 312 F HA 0.370 4.894 4.527 -0.006 0.000 0.336 312 F C -2.768 173.399 175.800 0.613 0.000 1.437 312 F CA -2.525 55.775 58.000 0.499 0.000 1.142 312 F CB 0.050 39.448 39.000 0.663 0.000 1.530 312 F HN -0.345 nan 8.300 nan 0.000 0.591 313 P HA -0.107 nan 4.420 nan 0.000 0.271 313 P C -0.005 177.536 177.300 0.403 0.000 1.218 313 P CA -0.158 63.180 63.100 0.396 0.000 0.780 313 P CB 0.767 32.584 31.700 0.194 0.000 0.901 314 W N 5.359 126.718 121.300 0.098 0.000 2.136 314 W HA 0.284 4.939 4.660 -0.008 0.000 0.436 314 W C -0.847 175.658 176.519 -0.024 0.000 0.624 314 W CA -0.297 56.982 57.345 -0.111 0.000 2.276 314 W CB 0.003 29.317 29.460 -0.244 0.000 1.277 314 W HN 0.093 nan 8.180 nan 0.000 0.595 315 V N 0.037 119.916 119.914 -0.057 0.000 2.994 315 V HA 0.521 4.637 4.120 -0.006 0.000 0.318 315 V C -0.148 175.849 176.094 -0.161 0.000 1.085 315 V CA -0.930 61.316 62.300 -0.089 0.000 0.998 315 V CB 1.711 33.531 31.823 -0.005 0.000 1.063 315 V HN 0.223 nan 8.190 nan 0.000 0.447 316 N N 0.629 119.247 118.700 -0.137 0.000 2.366 316 N HA 0.735 5.471 4.740 -0.006 0.000 0.277 316 N C -0.482 174.988 175.510 -0.066 0.000 1.275 316 N CA -0.341 52.626 53.050 -0.139 0.000 0.964 316 N CB 0.760 39.176 38.487 -0.118 0.000 1.167 316 N HN 0.796 nan 8.380 nan 0.000 0.568 317 I N 0.000 120.540 120.570 -0.050 0.000 2.984 317 I HA 0.000 4.166 4.170 -0.006 0.000 0.288 317 I CA 0.000 61.284 61.300 -0.026 0.000 1.566 317 I CB 0.000 37.995 38.000 -0.009 0.000 1.214 317 I HN 0.000 nan 8.210 nan 0.000 0.494