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 2z01_1_A DATA FIRST_RESID 17 DATA SEQUENCE QAVALMKEHV QKTMRPEVLG XXXXXGGLFD LSALGYRQPV LISGTDGVGT DATA SEQUENCE KLKLAFLLDR HDTIGIDCVA MCVNDIIVQG AEPLFFLDYI ACGKAVPEKI DATA SEQUENCE AAIVKGVADG CVEAGCALIG GETAEXXXXX XXXEYDLAGF AVGVAEKERL DATA SEQUENCE ITGETIQAGD ALVGLPSSGL HSNGYSLVRR IVFEQAKLSL DEIYEPLDVP DATA SEQUENCE LGEELLKPTR IYAKLLRSVR ERFTIKGMAH ITGGGLIENI PRMLPPGIGA DATA SEQUENCE RIQLGSWPIL PIFDFLREKG SLEEEEMFSV FNMGIGLVLA VSPETAAPLV DATA SEQUENCE EWLSERGEPA YIIGEVAKGA GVSFAG 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 17 Q HA 0.000 nan 4.340 nan 0.000 0.214 17 Q C 0.000 175.974 176.000 -0.043 0.000 1.003 17 Q CA 0.000 55.784 55.803 -0.032 0.000 1.022 17 Q CB 0.000 28.724 28.738 -0.024 0.000 1.108 18 A N 1.106 123.904 122.820 -0.037 0.000 1.892 18 A HA -0.174 4.151 4.320 0.007 0.000 0.218 18 A C 2.049 179.598 177.584 -0.057 0.000 1.188 18 A CA 2.189 54.201 52.037 -0.040 0.000 0.631 18 A CB -0.803 18.178 19.000 -0.031 0.000 0.822 18 A HN 0.173 nan 8.150 nan 0.000 0.447 19 V N -0.251 119.634 119.914 -0.049 0.000 2.343 19 V HA -0.261 3.863 4.120 0.007 0.000 0.247 19 V C 3.044 179.097 176.094 -0.068 0.000 1.051 19 V CA 2.017 64.287 62.300 -0.050 0.000 1.036 19 V CB -1.339 30.461 31.823 -0.037 0.000 0.654 19 V HN 0.649 nan 8.190 nan 0.000 0.451 20 A N -0.250 122.529 122.820 -0.068 0.000 1.902 20 A HA -0.193 4.131 4.320 0.007 0.000 0.217 20 A C 2.158 179.661 177.584 -0.134 0.000 1.181 20 A CA 2.017 54.007 52.037 -0.078 0.000 0.623 20 A CB -0.585 18.380 19.000 -0.059 0.000 0.818 20 A HN 0.436 nan 8.150 nan 0.000 0.443 21 L N -0.987 120.134 121.223 -0.169 0.000 2.141 21 L HA -0.057 4.287 4.340 0.007 0.000 0.209 21 L C 2.451 178.970 176.870 -0.584 0.000 1.094 21 L CA 2.133 56.776 54.840 -0.329 0.000 0.763 21 L CB -0.471 41.452 42.059 -0.226 0.000 0.908 21 L HN 0.517 nan 8.230 nan 0.000 0.437 22 M N -1.376 118.049 119.600 -0.292 0.000 2.132 22 M HA -0.235 4.249 4.480 0.007 0.000 0.263 22 M C 2.065 178.297 176.300 -0.113 0.000 1.065 22 M CA 1.581 56.785 55.300 -0.160 0.000 1.122 22 M CB -0.021 32.553 32.600 -0.044 0.000 1.365 22 M HN 0.015 nan 8.290 nan 0.000 0.411 23 K N 0.285 120.623 120.400 -0.102 0.000 2.097 23 K HA -0.149 4.175 4.320 0.007 0.000 0.205 23 K C 1.775 178.344 176.600 -0.052 0.000 1.050 23 K CA 1.347 57.603 56.287 -0.052 0.000 0.938 23 K CB -0.337 32.137 32.500 -0.043 0.000 0.718 23 K HN 0.429 nan 8.250 nan 0.000 0.442 24 E N -0.281 119.847 120.200 -0.120 0.000 2.077 24 E HA -0.208 4.146 4.350 0.007 0.000 0.193 24 E C 1.626 178.233 176.600 0.012 0.000 0.989 24 E CA 1.271 57.623 56.400 -0.080 0.000 0.800 24 E CB -0.025 29.597 29.700 -0.130 0.000 0.746 24 E HN 0.566 nan 8.360 nan 0.000 0.452 25 H N -0.867 118.207 119.070 0.007 0.000 2.353 25 H HA -0.099 4.461 4.556 0.006 0.000 0.300 25 H C 2.293 177.631 175.328 0.016 0.000 1.090 25 H CA 1.172 57.224 56.048 0.008 0.000 1.327 25 H CB 0.213 29.978 29.762 0.004 0.000 1.383 25 H HN 0.036 nan 8.280 nan 0.000 0.508 26 V N 0.832 120.832 119.914 0.142 0.000 2.295 26 V HA -0.260 3.864 4.120 0.007 0.000 0.246 26 V C 2.387 178.529 176.094 0.079 0.000 1.049 26 V CA 1.827 64.187 62.300 0.100 0.000 1.024 26 V CB -0.432 31.437 31.823 0.076 0.000 0.648 26 V HN 0.323 nan 8.190 nan 0.000 0.447 27 Q N 0.409 120.244 119.800 0.060 0.000 2.181 27 Q HA -0.209 4.135 4.340 0.007 0.000 0.205 27 Q C 2.090 178.122 176.000 0.053 0.000 0.980 27 Q CA 1.712 57.543 55.803 0.047 0.000 0.862 27 Q CB -0.365 28.390 28.738 0.028 0.000 0.905 27 Q HN 0.592 nan 8.270 nan 0.000 0.429 28 K N -1.044 119.394 120.400 0.063 0.000 2.211 28 K HA -0.084 4.240 4.320 0.007 0.000 0.203 28 K C 1.937 178.571 176.600 0.056 0.000 1.050 28 K CA 1.523 57.844 56.287 0.057 0.000 0.945 28 K CB -0.116 32.420 32.500 0.062 0.000 0.732 28 K HN 0.444 nan 8.250 nan 0.000 0.451 29 T N -1.289 113.306 114.554 0.067 0.000 3.067 29 T HA 0.047 4.401 4.350 0.007 0.000 0.261 29 T C 0.937 175.695 174.700 0.097 0.000 1.110 29 T CA -0.076 62.070 62.100 0.077 0.000 1.113 29 T CB 0.010 68.930 68.868 0.087 0.000 0.917 29 T HN -0.148 nan 8.240 nan 0.000 0.499 30 M N 3.300 122.952 119.600 0.087 0.000 2.245 30 M HA 0.201 4.685 4.480 0.007 0.000 0.335 30 M C 0.591 176.944 176.300 0.087 0.000 1.155 30 M CA 0.677 56.030 55.300 0.088 0.000 1.055 30 M CB -0.092 32.544 32.600 0.059 0.000 1.670 30 M HN 0.512 nan 8.290 nan 0.000 0.447 31 R N 3.793 124.352 120.500 0.098 0.000 2.795 31 R HA 0.569 4.914 4.340 0.007 0.000 0.275 31 R C -2.189 174.122 176.300 0.018 0.000 0.981 31 R CA -1.598 54.553 56.100 0.084 0.000 0.917 31 R CB 0.476 30.869 30.300 0.155 0.000 1.202 31 R HN 0.293 nan 8.270 nan 0.000 0.469 32 P HA -0.213 nan 4.420 nan 0.000 0.218 32 P C 0.096 177.326 177.300 -0.117 0.000 1.146 32 P CA 1.437 64.511 63.100 -0.042 0.000 0.820 32 P CB 0.284 31.971 31.700 -0.022 0.000 0.778 33 E N -0.502 119.568 120.200 -0.218 0.000 2.427 33 E HA 0.023 4.377 4.350 0.007 0.000 0.196 33 E C 0.534 176.831 176.600 -0.504 0.000 1.028 33 E CA 0.078 56.204 56.400 -0.458 0.000 0.864 33 E CB -0.474 28.700 29.700 -0.877 0.000 0.813 33 E HN 0.122 nan 8.360 nan 0.000 0.514 34 V N 2.333 122.076 119.914 -0.286 0.000 2.470 34 V HA 0.095 4.219 4.120 0.007 0.000 0.276 34 V C 0.023 176.053 176.094 -0.107 0.000 1.040 34 V CA -0.061 62.148 62.300 -0.152 0.000 1.008 34 V CB 0.369 32.185 31.823 -0.011 0.000 0.990 34 V HN 0.162 nan 8.190 nan 0.000 0.477 35 L N 5.033 126.198 121.223 -0.096 0.000 2.313 35 L HA 0.624 4.968 4.340 0.007 0.000 0.283 35 L C 1.047 177.891 176.870 -0.044 0.000 1.013 35 L CA -0.399 54.401 54.840 -0.066 0.000 0.816 35 L CB 1.361 43.379 42.059 -0.067 0.000 1.236 35 L HN 0.732 nan 8.230 nan 0.000 0.419 43 G N -0.487 108.289 108.800 -0.040 0.000 2.372 43 G HA2 0.607 4.571 3.960 0.007 0.000 0.283 43 G HA3 0.607 4.571 3.960 0.007 0.000 0.283 43 G C -0.572 174.274 174.900 -0.090 0.000 1.177 43 G CA -0.328 44.744 45.100 -0.048 0.000 0.842 43 G HN 0.520 nan 8.290 nan 0.000 0.503 44 L N 1.014 122.193 121.223 -0.074 0.000 2.334 44 L HA 0.563 4.907 4.340 0.007 0.000 0.272 44 L C -0.478 176.363 176.870 -0.049 0.000 1.020 44 L CA -0.764 54.028 54.840 -0.079 0.000 0.812 44 L CB 1.801 43.830 42.059 -0.050 0.000 1.264 44 L HN 0.495 nan 8.230 nan 0.000 0.439 45 F N 1.396 121.244 119.950 -0.170 0.000 2.427 45 F HA 0.302 4.833 4.527 0.007 0.000 0.348 45 F C 0.072 175.882 175.800 0.017 0.000 1.125 45 F CA -0.793 57.168 58.000 -0.065 0.000 0.989 45 F CB 0.955 39.933 39.000 -0.036 0.000 1.165 45 F HN 0.467 nan 8.300 nan 0.000 0.442 46 D N 6.191 126.397 120.400 -0.323 0.000 2.470 46 D HA 0.019 4.664 4.640 0.007 0.000 0.226 46 D C 1.053 177.329 176.300 -0.040 0.000 1.196 46 D CA 0.059 53.978 54.000 -0.135 0.000 0.979 46 D CB 0.461 41.163 40.800 -0.162 0.000 1.059 46 D HN 0.628 nan 8.370 nan 0.000 0.515 47 L N 3.430 124.799 121.223 0.244 0.000 2.131 47 L HA -0.146 4.199 4.340 0.007 0.000 0.210 47 L C 2.162 179.166 176.870 0.223 0.000 1.092 47 L CA 2.102 57.156 54.840 0.357 0.000 0.759 47 L CB -0.909 41.342 42.059 0.320 0.000 0.903 47 L HN 0.452 nan 8.230 nan 0.000 0.435 48 S N -0.549 115.233 115.700 0.136 0.000 2.440 48 S HA -0.176 4.298 4.470 0.007 0.000 0.238 48 S C 2.082 176.732 174.600 0.083 0.000 1.010 48 S CA 0.893 59.154 58.200 0.103 0.000 0.972 48 S CB -0.945 62.293 63.200 0.064 0.000 0.774 48 S HN 0.538 nan 8.310 nan 0.000 0.501 49 A N 1.436 124.291 122.820 0.058 0.000 2.067 49 A HA 0.256 4.581 4.320 0.007 0.000 0.219 49 A C 2.193 179.815 177.584 0.064 0.000 1.158 49 A CA 1.019 53.074 52.037 0.031 0.000 0.661 49 A CB -0.627 18.358 19.000 -0.026 0.000 0.801 49 A HN 0.586 nan 8.150 nan 0.000 0.452 50 L N -1.310 119.996 121.223 0.139 0.000 2.418 50 L HA 0.122 4.466 4.340 0.007 0.000 0.218 50 L C 1.642 178.539 176.870 0.044 0.000 1.125 50 L CA 0.567 55.500 54.840 0.155 0.000 0.835 50 L CB -0.334 41.950 42.059 0.376 0.000 0.953 50 L HN 0.564 nan 8.230 nan 0.000 0.454 51 G N -0.460 108.386 108.800 0.077 0.000 2.246 51 G HA2 -0.319 3.645 3.960 0.007 0.000 0.273 51 G HA3 -0.319 3.645 3.960 0.007 0.000 0.273 51 G C -0.195 174.686 174.900 -0.032 0.000 1.055 51 G CA -0.311 44.798 45.100 0.014 0.000 0.851 51 G HN 0.236 nan 8.290 nan 0.000 0.500 52 Y N -0.331 119.999 120.300 0.050 0.000 2.319 52 Y HA 0.450 5.005 4.550 0.007 0.000 0.328 52 Y C 1.897 177.817 175.900 0.034 0.000 1.133 52 Y CA -0.649 57.476 58.100 0.042 0.000 1.265 52 Y CB 0.773 39.262 38.460 0.050 0.000 1.218 52 Y HN 0.064 nan 8.280 nan 0.000 0.508 53 R N 1.059 121.653 120.500 0.156 0.000 2.066 53 R HA 0.019 4.363 4.340 0.007 0.000 0.224 53 R C -0.215 176.147 176.300 0.105 0.000 1.122 53 R CA 0.985 57.144 56.100 0.099 0.000 0.974 53 R CB -0.092 30.243 30.300 0.058 0.000 0.871 53 R HN 0.703 nan 8.270 nan 0.000 0.435 54 Q N 1.555 121.427 119.800 0.120 0.000 2.907 54 Q HA 0.281 4.625 4.340 0.007 0.000 0.262 54 Q C -2.396 173.655 176.000 0.086 0.000 0.997 54 Q CA -1.736 54.118 55.803 0.085 0.000 0.797 54 Q CB 2.196 30.971 28.738 0.061 0.000 1.228 54 Q HN 0.100 nan 8.270 nan 0.000 0.466 55 P HA 0.050 nan 4.420 nan 0.000 0.271 55 P C -0.483 176.786 177.300 -0.052 0.000 1.220 55 P CA 0.027 63.111 63.100 -0.026 0.000 0.768 55 P CB 1.400 33.083 31.700 -0.029 0.000 0.848 56 V N 5.186 125.040 119.914 -0.100 0.000 2.487 56 V HA 0.295 4.419 4.120 0.007 0.000 0.298 56 V C 0.460 176.484 176.094 -0.117 0.000 1.028 56 V CA -0.770 61.485 62.300 -0.076 0.000 0.860 56 V CB 1.746 33.540 31.823 -0.049 0.000 0.991 56 V HN 0.398 nan 8.190 nan 0.000 0.427 57 L N 5.909 127.076 121.223 -0.094 0.000 2.292 57 L HA 0.587 4.931 4.340 0.007 0.000 0.284 57 L C -0.525 176.285 176.870 -0.100 0.000 1.065 57 L CA -0.214 54.557 54.840 -0.114 0.000 0.806 57 L CB 1.169 43.178 42.059 -0.084 0.000 1.175 57 L HN 0.466 nan 8.230 nan 0.000 0.431 58 I N 2.629 123.123 120.570 -0.126 0.000 2.436 58 I HA 0.388 4.562 4.170 0.007 0.000 0.289 58 I C -0.031 176.013 176.117 -0.123 0.000 1.010 58 I CA -0.188 61.052 61.300 -0.101 0.000 1.098 58 I CB 1.971 39.918 38.000 -0.089 0.000 1.266 58 I HN 0.659 nan 8.210 nan 0.000 0.434 59 S N 3.948 119.592 115.700 -0.094 0.000 2.671 59 S HA 1.001 5.475 4.470 0.007 0.000 0.299 59 S C -0.487 174.063 174.600 -0.083 0.000 1.116 59 S CA -0.797 57.344 58.200 -0.099 0.000 0.912 59 S CB 2.587 65.749 63.200 -0.063 0.000 1.130 59 S HN 0.932 nan 8.310 nan 0.000 0.501 60 G N -0.466 108.271 108.800 -0.105 0.000 2.667 60 G HA2 0.549 4.514 3.960 0.007 0.000 0.294 60 G HA3 0.549 4.514 3.960 0.007 0.000 0.294 60 G C -1.369 173.357 174.900 -0.290 0.000 1.467 60 G CA -0.322 44.692 45.100 -0.142 0.000 0.852 60 G HN 0.876 nan 8.290 nan 0.000 0.521 61 T N -0.756 113.541 114.554 -0.429 0.000 2.907 61 T HA 0.729 5.083 4.350 0.007 0.000 0.292 61 T C -1.669 172.775 174.700 -0.427 0.000 1.043 61 T CA -0.388 61.218 62.100 -0.823 0.000 1.003 61 T CB 2.204 70.108 68.868 -1.607 0.000 1.084 61 T HN 0.790 nan 8.240 nan 0.000 0.483 62 D N 0.192 120.392 120.400 -0.334 0.000 2.648 62 D HA 0.586 5.230 4.640 0.007 0.000 0.244 62 D C -0.771 175.513 176.300 -0.026 0.000 1.244 62 D CA -0.314 53.614 54.000 -0.119 0.000 0.772 62 D CB 1.577 42.361 40.800 -0.028 0.000 1.379 62 D HN 0.827 nan 8.370 nan 0.000 0.428 63 G N 0.145 108.951 108.800 0.010 0.000 2.481 63 G HA2 0.455 4.419 3.960 0.007 0.000 0.315 63 G HA3 0.455 4.419 3.960 0.007 0.000 0.315 63 G C 0.882 175.803 174.900 0.035 0.000 1.231 63 G CA -0.650 44.482 45.100 0.053 0.000 0.968 63 G HN 0.407 nan 8.290 nan 0.000 0.482 64 V N 1.307 121.240 119.914 0.031 0.000 2.287 64 V HA 0.182 4.307 4.120 0.007 0.000 0.248 64 V C 2.072 178.125 176.094 -0.068 0.000 1.053 64 V CA 2.427 64.710 62.300 -0.028 0.000 1.027 64 V CB -1.612 30.175 31.823 -0.059 0.000 0.646 64 V HN 1.846 nan 8.190 nan 0.000 0.447 65 G N -0.205 108.560 108.800 -0.058 0.000 2.500 65 G HA2 -0.230 3.734 3.960 0.007 0.000 0.209 65 G HA3 -0.230 3.734 3.960 0.007 0.000 0.209 65 G C 0.560 175.397 174.900 -0.104 0.000 1.283 65 G CA 0.492 45.561 45.100 -0.052 0.000 0.960 65 G HN 0.679 nan 8.290 nan 0.000 0.528 66 T N -0.920 113.601 114.554 -0.055 0.000 2.977 66 T HA -0.056 4.298 4.350 0.007 0.000 0.271 66 T C 1.999 176.608 174.700 -0.151 0.000 1.105 66 T CA 1.997 64.069 62.100 -0.047 0.000 1.116 66 T CB -0.123 68.792 68.868 0.078 0.000 0.878 66 T HN 0.811 nan 8.240 nan 0.000 0.509 67 K N 0.342 120.516 120.400 -0.376 0.000 2.281 67 K HA -0.041 4.283 4.320 0.007 0.000 0.203 67 K C 2.013 178.348 176.600 -0.442 0.000 1.046 67 K CA 0.667 56.521 56.287 -0.721 0.000 0.938 67 K CB -0.366 31.415 32.500 -1.198 0.000 0.737 67 K HN 0.245 nan 8.250 nan 0.000 0.458 68 L N 1.544 122.505 121.223 -0.437 0.000 2.079 68 L HA -0.168 4.176 4.340 0.007 0.000 0.210 68 L C 2.133 178.386 176.870 -1.029 0.000 1.081 68 L CA 1.705 56.160 54.840 -0.642 0.000 0.752 68 L CB -0.511 41.176 42.059 -0.619 0.000 0.896 68 L HN 0.091 nan 8.230 nan 0.000 0.433 69 K N -0.781 119.201 120.400 -0.697 0.000 2.113 69 K HA -0.182 4.142 4.320 0.007 0.000 0.208 69 K C 1.844 178.295 176.600 -0.249 0.000 1.047 69 K CA 1.518 57.517 56.287 -0.479 0.000 0.928 69 K CB -0.338 32.094 32.500 -0.114 0.000 0.716 69 K HN 0.184 nan 8.250 nan 0.000 0.446 70 L N -0.054 121.075 121.223 -0.157 0.000 2.109 70 L HA 0.029 4.373 4.340 0.007 0.000 0.207 70 L C 2.269 179.095 176.870 -0.074 0.000 1.086 70 L CA 1.753 56.587 54.840 -0.010 0.000 0.760 70 L CB -1.025 41.068 42.059 0.057 0.000 0.910 70 L HN 0.211 nan 8.230 nan 0.000 0.437 71 A N -0.636 122.056 122.820 -0.213 0.000 1.902 71 A HA -0.198 4.126 4.320 0.007 0.000 0.217 71 A C 2.116 179.682 177.584 -0.030 0.000 1.181 71 A CA 1.549 53.479 52.037 -0.178 0.000 0.623 71 A CB -0.766 18.136 19.000 -0.163 0.000 0.818 71 A HN 0.295 nan 8.150 nan 0.000 0.443 72 F N -0.315 119.630 119.950 -0.008 0.000 2.051 72 F HA -0.110 4.428 4.527 0.018 0.000 0.296 72 F C 2.057 177.884 175.800 0.045 0.000 1.122 72 F CA 0.747 58.790 58.000 0.071 0.000 1.201 72 F CB -1.476 37.534 39.000 0.015 0.000 0.978 72 F HN 0.073 nan 8.300 nan 0.000 0.472 73 L N -0.383 120.972 121.223 0.221 0.000 2.079 73 L HA -0.182 4.162 4.340 0.007 0.000 0.210 73 L C 2.195 179.128 176.870 0.106 0.000 1.081 73 L CA 1.535 56.458 54.840 0.138 0.000 0.752 73 L CB -1.170 40.964 42.059 0.125 0.000 0.896 73 L HN 0.139 nan 8.230 nan 0.000 0.433 74 L N -1.307 119.957 121.223 0.068 0.000 2.567 74 L HA 0.057 4.401 4.340 0.007 0.000 0.225 74 L C 0.492 177.364 176.870 0.003 0.000 1.119 74 L CA 0.058 54.917 54.840 0.031 0.000 0.871 74 L CB -0.190 41.872 42.059 0.005 0.000 1.036 74 L HN 0.251 nan 8.230 nan 0.000 0.459 75 D N 1.362 121.765 120.400 0.003 0.000 2.708 75 D HA -0.256 4.389 4.640 0.007 0.000 0.236 75 D C 0.275 176.485 176.300 -0.150 0.000 1.146 75 D CA 0.675 54.699 54.000 0.040 0.000 0.662 75 D CB -0.395 40.492 40.800 0.144 0.000 1.059 75 D HN 0.215 nan 8.370 nan 0.000 0.428 76 R N -0.208 120.028 120.500 -0.439 0.000 2.435 76 R HA 0.382 4.726 4.340 0.007 0.000 0.308 76 R C -0.261 175.773 176.300 -0.445 0.000 0.975 76 R CA -0.606 55.326 56.100 -0.280 0.000 0.867 76 R CB 0.681 30.908 30.300 -0.121 0.000 1.171 76 R HN 0.275 nan 8.270 nan 0.000 0.470 77 H N 0.003 119.131 119.070 0.098 0.000 2.923 77 H HA 0.039 4.598 4.556 0.004 0.000 0.268 77 H C 0.279 175.635 175.328 0.046 0.000 1.148 77 H CA -0.236 55.882 56.048 0.115 0.000 1.146 77 H CB 0.649 30.490 29.762 0.131 0.000 1.607 77 H HN 0.558 nan 8.280 nan 0.000 0.566 78 D N 0.190 120.643 120.400 0.089 0.000 2.328 78 D HA -0.051 4.593 4.640 0.007 0.000 0.226 78 D C 1.359 177.651 176.300 -0.014 0.000 1.066 78 D CA 0.879 54.893 54.000 0.023 0.000 0.861 78 D CB 0.073 40.872 40.800 -0.001 0.000 0.912 78 D HN 0.450 nan 8.370 nan 0.000 0.521 79 T N -1.882 112.670 114.554 -0.003 0.000 2.989 79 T HA 0.040 4.394 4.350 0.007 0.000 0.250 79 T C 1.975 176.661 174.700 -0.024 0.000 0.981 79 T CA 0.255 62.339 62.100 -0.027 0.000 0.980 79 T CB -0.648 68.201 68.868 -0.033 0.000 1.133 79 T HN 0.069 nan 8.240 nan 0.000 0.489 80 I N 1.910 122.483 120.570 0.004 0.000 2.657 80 I HA 0.245 4.420 4.170 0.007 0.000 0.261 80 I C 2.355 178.481 176.117 0.014 0.000 1.212 80 I CA 0.929 62.230 61.300 0.001 0.000 1.453 80 I CB -1.457 36.561 38.000 0.030 0.000 1.092 80 I HN 0.278 nan 8.210 nan 0.000 0.452 81 G N 1.457 110.267 108.800 0.017 0.000 2.422 81 G HA2 -0.089 3.876 3.960 0.007 0.000 0.218 81 G HA3 -0.089 3.876 3.960 0.007 0.000 0.218 81 G C 1.675 176.530 174.900 -0.075 0.000 1.140 81 G CA 0.937 46.034 45.100 -0.005 0.000 0.775 81 G HN 0.522 nan 8.290 nan 0.000 0.545 82 I N 0.881 121.401 120.570 -0.084 0.000 2.252 82 I HA -0.124 4.051 4.170 0.007 0.000 0.245 82 I C 2.230 178.284 176.117 -0.106 0.000 1.102 82 I CA 1.116 62.346 61.300 -0.117 0.000 1.385 82 I CB -0.245 37.692 38.000 -0.105 0.000 1.064 82 I HN 0.078 nan 8.210 nan 0.000 0.414 83 D N 0.456 120.811 120.400 -0.075 0.000 2.123 83 D HA -0.229 4.415 4.640 0.007 0.000 0.196 83 D C 2.212 178.500 176.300 -0.019 0.000 0.992 83 D CA 1.541 55.505 54.000 -0.060 0.000 0.833 83 D CB -0.325 40.438 40.800 -0.061 0.000 0.954 83 D HN 0.427 nan 8.370 nan 0.000 0.455 84 C N 0.754 120.057 119.300 0.004 0.000 2.436 84 C HA -0.125 4.339 4.460 0.007 0.000 0.277 84 C C 2.939 177.987 174.990 0.097 0.000 1.241 84 C CA 0.591 59.659 59.018 0.083 0.000 1.721 84 C CB -0.947 26.881 27.740 0.147 0.000 2.043 84 C HN 0.107 nan 8.230 nan 0.000 0.472 85 V N 1.651 121.510 119.914 -0.091 0.000 2.343 85 V HA -0.135 3.989 4.120 0.007 0.000 0.247 85 V C 2.907 178.969 176.094 -0.053 0.000 1.051 85 V CA 2.197 64.352 62.300 -0.242 0.000 1.036 85 V CB -1.391 30.125 31.823 -0.512 0.000 0.654 85 V HN 0.699 nan 8.190 nan 0.000 0.451 86 A N -0.396 122.382 122.820 -0.071 0.000 1.883 86 A HA -0.233 4.091 4.320 0.007 0.000 0.217 86 A C 2.242 179.845 177.584 0.032 0.000 1.186 86 A CA 2.087 54.088 52.037 -0.060 0.000 0.624 86 A CB -0.491 18.439 19.000 -0.116 0.000 0.822 86 A HN 0.396 nan 8.150 nan 0.000 0.444 87 M N -0.399 119.261 119.600 0.099 0.000 2.080 87 M HA -0.177 4.307 4.480 0.007 0.000 0.260 87 M C 2.427 178.815 176.300 0.146 0.000 1.068 87 M CA 1.434 56.847 55.300 0.188 0.000 1.109 87 M CB -1.858 30.820 32.600 0.130 0.000 1.342 87 M HN 0.585 nan 8.290 nan 0.000 0.405 88 C N -0.753 118.622 119.300 0.126 0.000 2.476 88 C HA -0.057 4.407 4.460 0.007 0.000 0.278 88 C C 2.964 177.993 174.990 0.066 0.000 1.274 88 C CA 0.401 59.480 59.018 0.100 0.000 1.713 88 C CB -0.976 26.879 27.740 0.192 0.000 2.039 88 C HN 0.343 nan 8.230 nan 0.000 0.484 89 V N 2.134 122.088 119.914 0.067 0.000 2.307 89 V HA -0.182 3.942 4.120 0.007 0.000 0.245 89 V C 2.193 178.260 176.094 -0.045 0.000 1.045 89 V CA 2.015 64.322 62.300 0.012 0.000 1.024 89 V CB -0.719 31.104 31.823 0.001 0.000 0.651 89 V HN 0.512 nan 8.190 nan 0.000 0.449 90 N N 0.307 118.933 118.700 -0.124 0.000 2.223 90 N HA -0.157 4.587 4.740 0.007 0.000 0.185 90 N C 1.498 176.889 175.510 -0.197 0.000 1.016 90 N CA 1.438 54.309 53.050 -0.299 0.000 0.863 90 N CB -0.407 37.516 38.487 -0.939 0.000 0.983 90 N HN 0.466 nan 8.380 nan 0.000 0.429 91 D N 0.429 120.808 120.400 -0.035 0.000 2.183 91 D HA 0.031 4.675 4.640 0.007 0.000 0.203 91 D C 2.040 178.344 176.300 0.008 0.000 0.969 91 D CA 0.303 54.339 54.000 0.060 0.000 0.842 91 D CB 0.023 40.882 40.800 0.099 0.000 0.957 91 D HN 0.305 nan 8.370 nan 0.000 0.484 92 I N 0.753 121.312 120.570 -0.017 0.000 2.233 92 I HA -0.196 3.978 4.170 0.007 0.000 0.243 92 I C 2.196 178.297 176.117 -0.027 0.000 1.093 92 I CA 0.640 61.920 61.300 -0.032 0.000 1.380 92 I CB -0.224 37.746 38.000 -0.050 0.000 1.067 92 I HN 0.003 nan 8.210 nan 0.000 0.413 93 I N 0.098 120.655 120.570 -0.023 0.000 2.614 93 I HA -0.118 4.056 4.170 0.007 0.000 0.258 93 I C 2.237 178.351 176.117 -0.006 0.000 1.189 93 I CA 1.113 62.408 61.300 -0.008 0.000 1.462 93 I CB -1.330 36.674 38.000 0.007 0.000 1.092 93 I HN 0.099 nan 8.210 nan 0.000 0.442 94 V N -0.986 118.923 119.914 -0.010 0.000 2.913 94 V HA -0.121 4.003 4.120 0.007 0.000 0.260 94 V C 1.938 178.030 176.094 -0.003 0.000 1.098 94 V CA 1.498 63.795 62.300 -0.005 0.000 1.121 94 V CB -1.404 30.427 31.823 0.012 0.000 0.714 94 V HN 0.641 nan 8.190 nan 0.000 0.487 95 Q N 0.662 120.459 119.800 -0.005 0.000 2.319 95 Q HA 0.364 4.708 4.340 0.007 0.000 0.202 95 Q C 1.617 177.615 176.000 -0.004 0.000 0.896 95 Q CA 0.493 56.291 55.803 -0.007 0.000 0.942 95 Q CB 0.716 29.446 28.738 -0.014 0.000 1.083 95 Q HN 0.910 nan 8.270 nan 0.000 0.510 96 G N 0.601 109.402 108.800 0.002 0.000 2.141 96 G HA2 -0.272 3.692 3.960 0.007 0.000 0.242 96 G HA3 -0.272 3.692 3.960 0.007 0.000 0.242 96 G C 0.155 175.067 174.900 0.020 0.000 0.982 96 G CA 0.046 45.155 45.100 0.015 0.000 0.662 96 G HN 0.482 nan 8.290 nan 0.000 0.527 97 A N 0.024 122.842 122.820 -0.004 0.000 2.302 97 A HA 0.731 5.055 4.320 0.007 0.000 0.285 97 A C 0.393 177.973 177.584 -0.006 0.000 1.105 97 A CA 0.362 52.385 52.037 -0.024 0.000 0.816 97 A CB 0.549 19.507 19.000 -0.070 0.000 1.067 97 A HN 1.150 nan 8.150 nan 0.000 0.489 98 E N 1.722 121.921 120.200 -0.002 0.000 2.175 98 E HA 0.532 4.886 4.350 0.007 0.000 0.278 98 E C -2.834 173.743 176.600 -0.039 0.000 0.969 98 E CA -1.970 54.445 56.400 0.026 0.000 0.796 98 E CB 1.082 30.849 29.700 0.111 0.000 1.104 98 E HN 0.279 nan 8.360 nan 0.000 0.395 99 P HA 0.036 nan 4.420 nan 0.000 0.271 99 P C -0.295 176.942 177.300 -0.105 0.000 1.220 99 P CA -0.037 63.013 63.100 -0.083 0.000 0.768 99 P CB 0.835 32.520 31.700 -0.025 0.000 0.848 100 L N 2.650 123.704 121.223 -0.283 0.000 2.435 100 L HA 0.313 4.658 4.340 0.007 0.000 0.195 100 L C 0.510 177.253 176.870 -0.212 0.000 1.072 100 L CA 0.575 55.159 54.840 -0.428 0.000 0.833 100 L CB -0.135 41.354 42.059 -0.949 0.000 1.081 100 L HN 0.374 nan 8.230 nan 0.000 0.485 101 F N -2.748 117.078 119.950 -0.207 0.000 2.686 101 F HA 0.647 5.178 4.527 0.005 0.000 0.311 101 F C -1.191 174.679 175.800 0.117 0.000 1.128 101 F CA -1.658 56.338 58.000 -0.007 0.000 0.946 101 F CB 1.315 40.305 39.000 -0.016 0.000 1.336 101 F HN -0.268 nan 8.300 nan 0.000 0.457 102 F N 1.450 121.575 119.950 0.292 0.000 2.613 102 F HA 0.855 5.385 4.527 0.004 0.000 0.314 102 F C -2.015 173.935 175.800 0.249 0.000 1.075 102 F CA -1.109 57.013 58.000 0.204 0.000 0.945 102 F CB 2.013 41.086 39.000 0.122 0.000 1.310 102 F HN 0.514 nan 8.300 nan 0.000 0.467 103 L N 3.951 125.111 121.223 -0.104 0.000 2.455 103 L HA 0.398 4.742 4.340 0.007 0.000 0.264 103 L C -1.306 175.588 176.870 0.040 0.000 0.968 103 L CA -0.652 54.232 54.840 0.073 0.000 0.827 103 L CB 2.121 44.192 42.059 0.020 0.000 1.317 103 L HN 0.595 nan 8.230 nan 0.000 0.407 104 D N 0.593 121.145 120.400 0.254 0.000 2.350 104 D HA 0.378 5.022 4.640 0.007 0.000 0.238 104 D C -1.468 174.995 176.300 0.272 0.000 0.989 104 D CA -0.461 53.735 54.000 0.327 0.000 0.921 104 D CB 2.643 43.679 40.800 0.395 0.000 1.297 104 D HN 0.401 nan 8.370 nan 0.000 0.490 105 Y N 0.871 121.266 120.300 0.159 0.000 2.329 105 Y HA 0.453 5.001 4.550 -0.002 0.000 0.328 105 Y C -1.304 174.677 175.900 0.136 0.000 0.992 105 Y CA -0.840 57.325 58.100 0.109 0.000 1.151 105 Y CB 1.068 39.581 38.460 0.089 0.000 1.150 105 Y HN 0.340 nan 8.280 nan 0.000 0.450 106 I N 6.204 126.595 120.570 -0.298 0.000 2.362 106 I HA 0.658 4.832 4.170 0.007 0.000 0.289 106 I C -0.308 175.595 176.117 -0.358 0.000 0.994 106 I CA -0.808 60.384 61.300 -0.180 0.000 1.158 106 I CB 1.416 39.344 38.000 -0.120 0.000 1.315 106 I HN 0.752 nan 8.210 nan 0.000 0.451 107 A N 6.254 128.997 122.820 -0.127 0.000 2.317 107 A HA 0.863 5.187 4.320 0.007 0.000 0.327 107 A C -0.436 177.180 177.584 0.053 0.000 1.178 107 A CA -0.416 51.582 52.037 -0.065 0.000 0.817 107 A CB 1.113 20.187 19.000 0.124 0.000 1.189 107 A HN 0.972 nan 8.150 nan 0.000 0.489 108 C N -0.490 118.819 119.300 0.016 0.000 3.306 108 C HA 0.811 5.276 4.460 0.007 0.000 0.335 108 C C 1.252 176.244 174.990 0.004 0.000 1.382 108 C CA -0.001 59.037 59.018 0.033 0.000 1.254 108 C CB 1.098 28.846 27.740 0.013 0.000 1.555 108 C HN 1.267 nan 8.230 nan 0.000 0.463 109 G N 0.720 109.518 108.800 -0.004 0.000 2.575 109 G HA2 0.130 4.094 3.960 0.007 0.000 0.215 109 G HA3 0.130 4.094 3.960 0.007 0.000 0.215 109 G C 0.253 175.141 174.900 -0.019 0.000 1.262 109 G CA 1.181 46.274 45.100 -0.012 0.000 0.807 109 G HN 1.041 nan 8.290 nan 0.000 0.567 110 K N -0.137 120.245 120.400 -0.029 0.000 2.316 110 K HA 0.632 4.956 4.320 0.007 0.000 0.251 110 K C -1.168 175.403 176.600 -0.047 0.000 0.934 110 K CA -0.825 55.442 56.287 -0.034 0.000 0.802 110 K CB 2.011 34.492 32.500 -0.030 0.000 1.171 110 K HN 0.184 nan 8.250 nan 0.000 0.426 111 A N 3.352 126.140 122.820 -0.052 0.000 2.279 111 A HA 0.355 4.679 4.320 0.007 0.000 0.306 111 A C -0.716 176.828 177.584 -0.066 0.000 1.300 111 A CA -0.599 51.396 52.037 -0.069 0.000 0.925 111 A CB 0.455 19.413 19.000 -0.070 0.000 1.152 111 A HN 0.423 nan 8.150 nan 0.000 0.544 112 V N 6.720 126.585 119.914 -0.081 0.000 2.368 112 V HA 0.147 4.271 4.120 0.007 0.000 0.266 112 V C -1.390 174.658 176.094 -0.076 0.000 1.045 112 V CA -0.953 61.304 62.300 -0.071 0.000 0.899 112 V CB 1.069 32.846 31.823 -0.075 0.000 1.006 112 V HN 0.777 nan 8.190 nan 0.000 0.470 113 P HA -0.286 nan 4.420 nan 0.000 0.218 113 P C 1.643 178.914 177.300 -0.049 0.000 1.165 113 P CA 1.978 65.048 63.100 -0.050 0.000 0.922 113 P CB 0.188 31.866 31.700 -0.038 0.000 0.794 114 E N -0.032 120.144 120.200 -0.040 0.000 2.110 114 E HA -0.246 4.109 4.350 0.007 0.000 0.193 114 E C 2.090 178.665 176.600 -0.041 0.000 0.988 114 E CA 1.194 57.579 56.400 -0.025 0.000 0.804 114 E CB -0.676 29.017 29.700 -0.012 0.000 0.745 114 E HN 0.231 nan 8.360 nan 0.000 0.458 115 K N 0.572 120.918 120.400 -0.091 0.000 2.025 115 K HA -0.108 4.216 4.320 0.007 0.000 0.207 115 K C 2.214 178.693 176.600 -0.202 0.000 1.049 115 K CA 1.212 57.391 56.287 -0.180 0.000 0.933 115 K CB 0.020 32.370 32.500 -0.250 0.000 0.714 115 K HN 0.100 nan 8.250 nan 0.000 0.438 116 I N 1.548 122.018 120.570 -0.167 0.000 2.286 116 I HA -0.205 3.969 4.170 0.007 0.000 0.248 116 I C 2.496 178.572 176.117 -0.068 0.000 1.115 116 I CA 1.353 62.563 61.300 -0.149 0.000 1.392 116 I CB -1.424 36.508 38.000 -0.112 0.000 1.065 116 I HN 0.232 nan 8.210 nan 0.000 0.418 117 A N 0.867 123.671 122.820 -0.026 0.000 1.933 117 A HA -0.113 4.211 4.320 0.007 0.000 0.218 117 A C 2.556 180.208 177.584 0.113 0.000 1.175 117 A CA 1.940 54.009 52.037 0.054 0.000 0.628 117 A CB -0.633 18.391 19.000 0.039 0.000 0.814 117 A HN 0.420 nan 8.150 nan 0.000 0.444 118 A N -0.204 122.645 122.820 0.048 0.000 1.929 118 A HA 0.028 4.352 4.320 0.007 0.000 0.216 118 A C 2.087 179.683 177.584 0.020 0.000 1.176 118 A CA 1.289 53.356 52.037 0.051 0.000 0.628 118 A CB -0.516 18.530 19.000 0.076 0.000 0.816 118 A HN 0.484 nan 8.150 nan 0.000 0.444 119 I N -0.502 120.055 120.570 -0.020 0.000 2.226 119 I HA -0.196 3.978 4.170 0.007 0.000 0.245 119 I C 2.292 178.408 176.117 -0.002 0.000 1.100 119 I CA 1.029 62.313 61.300 -0.026 0.000 1.374 119 I CB -0.310 37.595 38.000 -0.158 0.000 1.057 119 I HN 0.135 nan 8.210 nan 0.000 0.413 120 V N 1.002 120.924 119.914 0.013 0.000 2.427 120 V HA -0.287 3.837 4.120 0.007 0.000 0.248 120 V C 2.536 178.631 176.094 0.002 0.000 1.051 120 V CA 1.812 64.140 62.300 0.047 0.000 1.048 120 V CB -0.638 31.244 31.823 0.097 0.000 0.666 120 V HN 0.406 nan 8.190 nan 0.000 0.456 121 K N 0.321 120.677 120.400 -0.073 0.000 2.074 121 K HA -0.204 4.120 4.320 0.007 0.000 0.209 121 K C 2.115 178.557 176.600 -0.263 0.000 1.048 121 K CA 1.901 57.910 56.287 -0.463 0.000 0.926 121 K CB -0.647 31.437 32.500 -0.693 0.000 0.713 121 K HN 0.503 nan 8.250 nan 0.000 0.444 122 G N 0.143 108.857 108.800 -0.143 0.000 2.422 122 G HA2 -0.186 3.778 3.960 0.007 0.000 0.218 122 G HA3 -0.186 3.778 3.960 0.007 0.000 0.218 122 G C 1.461 176.292 174.900 -0.116 0.000 1.146 122 G CA 0.836 45.871 45.100 -0.107 0.000 0.769 122 G HN 0.213 nan 8.290 nan 0.000 0.547 123 V N 1.492 121.347 119.914 -0.099 0.000 2.295 123 V HA -0.119 4.005 4.120 0.007 0.000 0.246 123 V C 3.318 179.310 176.094 -0.170 0.000 1.049 123 V CA 2.009 64.218 62.300 -0.150 0.000 1.024 123 V CB -0.840 30.950 31.823 -0.055 0.000 0.648 123 V HN 0.467 nan 8.190 nan 0.000 0.447 124 A N -0.052 122.713 122.820 -0.093 0.000 1.877 124 A HA -0.261 4.063 4.320 0.007 0.000 0.216 124 A C 2.002 179.535 177.584 -0.084 0.000 1.186 124 A CA 2.068 54.071 52.037 -0.056 0.000 0.620 124 A CB -0.701 18.299 19.000 0.001 0.000 0.822 124 A HN 0.533 nan 8.150 nan 0.000 0.443 125 D N -0.277 120.055 120.400 -0.114 0.000 2.123 125 D HA -0.110 4.534 4.640 0.007 0.000 0.196 125 D C 2.076 178.313 176.300 -0.106 0.000 0.992 125 D CA 1.583 55.522 54.000 -0.101 0.000 0.833 125 D CB -0.789 39.944 40.800 -0.111 0.000 0.954 125 D HN 0.442 nan 8.370 nan 0.000 0.455 126 G N 0.134 108.847 108.800 -0.144 0.000 2.418 126 G HA2 -0.264 3.700 3.960 0.007 0.000 0.217 126 G HA3 -0.264 3.700 3.960 0.007 0.000 0.217 126 G C 1.957 176.759 174.900 -0.164 0.000 1.158 126 G CA 0.957 45.956 45.100 -0.169 0.000 0.771 126 G HN 0.323 nan 8.290 nan 0.000 0.545 127 C N -0.157 119.035 119.300 -0.180 0.000 2.425 127 C HA 0.001 4.465 4.460 0.007 0.000 0.277 127 C C 3.080 178.047 174.990 -0.038 0.000 1.280 127 C CA 0.710 59.660 59.018 -0.114 0.000 1.744 127 C CB -0.869 26.827 27.740 -0.073 0.000 1.989 127 C HN 0.292 nan 8.230 nan 0.000 0.491 128 V N 0.775 120.668 119.914 -0.035 0.000 2.295 128 V HA -0.239 3.885 4.120 0.007 0.000 0.246 128 V C 2.361 178.446 176.094 -0.015 0.000 1.049 128 V CA 2.071 64.366 62.300 -0.009 0.000 1.024 128 V CB -0.734 31.082 31.823 -0.012 0.000 0.648 128 V HN 0.601 nan 8.190 nan 0.000 0.447 129 E N 0.197 120.372 120.200 -0.041 0.000 2.118 129 E HA -0.199 4.155 4.350 0.007 0.000 0.195 129 E C 2.188 178.768 176.600 -0.032 0.000 0.992 129 E CA 1.371 57.745 56.400 -0.043 0.000 0.804 129 E CB -0.288 29.368 29.700 -0.073 0.000 0.741 129 E HN 0.610 nan 8.360 nan 0.000 0.458 130 A N 0.036 122.833 122.820 -0.038 0.000 2.123 130 A HA 0.189 4.513 4.320 0.007 0.000 0.214 130 A C 1.856 179.451 177.584 0.017 0.000 1.152 130 A CA 0.983 53.009 52.037 -0.019 0.000 0.728 130 A CB -0.182 18.797 19.000 -0.035 0.000 0.814 130 A HN 0.354 nan 8.150 nan 0.000 0.464 131 G N -1.479 107.339 108.800 0.030 0.000 2.143 131 G HA2 -0.271 3.693 3.960 0.007 0.000 0.249 131 G HA3 -0.271 3.693 3.960 0.007 0.000 0.249 131 G C 0.347 175.304 174.900 0.095 0.000 0.981 131 G CA 0.463 45.601 45.100 0.063 0.000 0.665 131 G HN 1.567 nan 8.290 nan 0.000 0.528 132 C N -0.525 118.828 119.300 0.087 0.000 2.397 132 C HA 0.978 5.442 4.460 0.007 0.000 0.343 132 C C 0.867 175.964 174.990 0.178 0.000 1.188 132 C CA -0.609 58.488 59.018 0.133 0.000 1.992 132 C CB 1.334 29.137 27.740 0.105 0.000 2.358 132 C HN 1.713 nan 8.230 nan 0.000 0.518 133 A N 2.100 125.080 122.820 0.267 0.000 2.309 133 A HA 0.612 4.936 4.320 0.007 0.000 0.298 133 A C -0.370 177.386 177.584 0.287 0.000 1.165 133 A CA -0.466 51.727 52.037 0.260 0.000 0.821 133 A CB 0.377 19.557 19.000 0.299 0.000 1.102 133 A HN 1.328 nan 8.150 nan 0.000 0.500 134 L N 4.654 126.012 121.223 0.224 0.000 2.387 134 L HA 0.301 4.645 4.340 0.007 0.000 0.267 134 L C 0.843 177.832 176.870 0.198 0.000 1.197 134 L CA 0.061 55.052 54.840 0.251 0.000 1.070 134 L CB -0.455 41.717 42.059 0.187 0.000 1.349 134 L HN 0.675 nan 8.230 nan 0.000 0.422 135 I N 0.331 121.022 120.570 0.202 0.000 3.428 135 I HA 0.476 4.650 4.170 0.007 0.000 0.286 135 I C 0.787 176.941 176.117 0.063 0.000 1.287 135 I CA 0.246 61.605 61.300 0.100 0.000 1.396 135 I CB -0.355 37.648 38.000 0.005 0.000 1.062 135 I HN 0.549 nan 8.210 nan 0.000 0.471 136 G N -0.324 108.538 108.800 0.104 0.000 2.646 136 G HA2 0.632 4.596 3.960 0.007 0.000 0.291 136 G HA3 0.632 4.596 3.960 0.007 0.000 0.291 136 G C -1.183 173.779 174.900 0.103 0.000 1.445 136 G CA -0.234 44.909 45.100 0.072 0.000 0.814 136 G HN 0.369 nan 8.290 nan 0.000 0.495 137 G N -1.177 107.668 108.800 0.076 0.000 2.600 137 G HA2 0.739 4.703 3.960 0.007 0.000 0.293 137 G HA3 0.739 4.703 3.960 0.007 0.000 0.293 137 G C -1.876 173.061 174.900 0.061 0.000 1.408 137 G CA -0.247 44.906 45.100 0.088 0.000 0.782 137 G HN 0.982 nan 8.290 nan 0.000 0.482 138 E N -0.921 119.304 120.200 0.042 0.000 2.597 138 E HA 0.524 4.878 4.350 0.007 0.000 0.310 138 E C -1.462 175.047 176.600 -0.152 0.000 0.970 138 E CA -0.444 55.954 56.400 -0.003 0.000 0.819 138 E CB 1.428 31.200 29.700 0.120 0.000 1.267 138 E HN 0.440 nan 8.360 nan 0.000 0.411 139 T N 3.014 117.479 114.554 -0.148 0.000 2.842 139 T HA 0.787 5.142 4.350 0.007 0.000 0.308 139 T C -0.660 173.925 174.700 -0.191 0.000 1.041 139 T CA -0.175 61.805 62.100 -0.200 0.000 0.964 139 T CB 1.051 69.847 68.868 -0.120 0.000 0.972 139 T HN 0.562 nan 8.240 nan 0.000 0.460 140 A N 3.781 126.424 122.820 -0.295 0.000 2.305 140 A HA 0.726 5.050 4.320 0.007 0.000 0.322 140 A C 0.116 177.647 177.584 -0.088 0.000 1.187 140 A CA -0.750 51.196 52.037 -0.152 0.000 0.825 140 A CB 0.845 19.782 19.000 -0.104 0.000 1.164 140 A HN 0.775 nan 8.150 nan 0.000 0.498 151 Y N -0.484 119.693 120.300 -0.205 0.000 2.779 151 Y HA 0.765 5.318 4.550 0.006 0.000 0.340 151 Y C -2.075 173.985 175.900 0.268 0.000 1.252 151 Y CA -1.134 57.005 58.100 0.066 0.000 1.072 151 Y CB 1.409 39.902 38.460 0.054 0.000 1.343 151 Y HN 0.660 nan 8.280 nan 0.000 0.450 152 D N 0.844 121.469 120.400 0.374 0.000 2.879 152 D HA 0.524 5.168 4.640 0.007 0.000 0.236 152 D C -2.165 174.358 176.300 0.371 0.000 1.171 152 D CA -0.331 53.841 54.000 0.286 0.000 0.868 152 D CB 2.284 43.212 40.800 0.214 0.000 1.598 152 D HN 0.826 nan 8.370 nan 0.000 0.497 153 L N 2.912 124.333 121.223 0.330 0.000 2.346 153 L HA 0.934 5.278 4.340 0.007 0.000 0.276 153 L C -1.442 175.597 176.870 0.281 0.000 1.006 153 L CA -0.487 54.544 54.840 0.318 0.000 0.817 153 L CB 1.587 43.839 42.059 0.322 0.000 1.272 153 L HN 0.532 nan 8.230 nan 0.000 0.421 154 A N 3.029 126.053 122.820 0.340 0.000 2.398 154 A HA 0.884 5.208 4.320 0.007 0.000 0.301 154 A C -0.473 177.342 177.584 0.385 0.000 1.041 154 A CA 0.014 52.250 52.037 0.332 0.000 0.711 154 A CB 1.370 20.614 19.000 0.405 0.000 1.240 154 A HN 0.984 nan 8.150 nan 0.000 0.420 155 G N 0.023 108.985 108.800 0.271 0.000 2.498 155 G HA2 0.724 4.688 3.960 0.007 0.000 0.312 155 G HA3 0.724 4.688 3.960 0.007 0.000 0.312 155 G C -1.540 173.265 174.900 -0.158 0.000 1.230 155 G CA -0.512 44.702 45.100 0.190 0.000 0.968 155 G HN 0.412 nan 8.290 nan 0.000 0.481 156 F N 0.256 119.722 119.950 -0.807 0.000 2.585 156 F HA 0.680 5.208 4.527 0.002 0.000 0.319 156 F C 0.340 175.704 175.800 -0.727 0.000 1.165 156 F CA -0.889 56.789 58.000 -0.537 0.000 0.949 156 F CB 2.377 41.203 39.000 -0.290 0.000 1.218 156 F HN 0.703 nan 8.300 nan 0.000 0.453 157 A N 2.568 125.220 122.820 -0.279 0.000 2.355 157 A HA 0.944 5.268 4.320 0.007 0.000 0.324 157 A C -1.505 175.929 177.584 -0.250 0.000 1.117 157 A CA -0.781 51.146 52.037 -0.184 0.000 0.785 157 A CB 1.594 20.625 19.000 0.052 0.000 1.254 157 A HN 0.509 nan 8.150 nan 0.000 0.453 158 V N 1.022 120.641 119.914 -0.490 0.000 2.588 158 V HA 0.782 4.906 4.120 0.007 0.000 0.304 158 V C 0.577 176.320 176.094 -0.586 0.000 1.042 158 V CA 0.155 62.081 62.300 -0.623 0.000 0.877 158 V CB 1.847 32.997 31.823 -1.121 0.000 0.996 158 V HN 1.336 nan 8.190 nan 0.000 0.425 159 G N 1.946 110.522 108.800 -0.374 0.000 2.730 159 G HA2 0.751 4.715 3.960 0.007 0.000 0.289 159 G HA3 0.751 4.715 3.960 0.007 0.000 0.289 159 G C -1.772 172.963 174.900 -0.275 0.000 1.341 159 G CA -0.736 44.186 45.100 -0.296 0.000 0.932 159 G HN 0.737 nan 8.290 nan 0.000 0.481 160 V N -0.874 118.876 119.914 -0.273 0.000 3.007 160 V HA 0.916 5.040 4.120 0.007 0.000 0.311 160 V C -0.726 175.146 176.094 -0.369 0.000 1.120 160 V CA -0.064 62.014 62.300 -0.369 0.000 0.980 160 V CB 1.811 33.298 31.823 -0.560 0.000 1.033 160 V HN 1.766 nan 8.190 nan 0.000 0.429 161 A N 3.509 126.130 122.820 -0.332 0.000 2.539 161 A HA 0.809 5.133 4.320 0.007 0.000 0.296 161 A C -1.059 176.511 177.584 -0.022 0.000 1.073 161 A CA -0.653 51.316 52.037 -0.113 0.000 0.700 161 A CB 1.766 20.747 19.000 -0.033 0.000 1.296 161 A HN 0.895 nan 8.150 nan 0.000 0.405 162 E N 1.040 121.376 120.200 0.227 0.000 2.324 162 E HA 0.147 4.501 4.350 0.007 0.000 0.271 162 E C 1.121 177.781 176.600 0.101 0.000 1.028 162 E CA 0.232 56.778 56.400 0.244 0.000 0.890 162 E CB 0.845 30.680 29.700 0.225 0.000 1.004 162 E HN 0.584 nan 8.360 nan 0.000 0.431 163 K N 3.512 123.955 120.400 0.071 0.000 2.052 163 K HA -0.250 4.074 4.320 0.007 0.000 0.215 163 K C 0.844 177.464 176.600 0.033 0.000 1.053 163 K CA 1.953 58.262 56.287 0.036 0.000 0.934 163 K CB 0.098 32.616 32.500 0.031 0.000 0.717 163 K HN 0.591 nan 8.250 nan 0.000 0.450 164 E N -0.308 119.915 120.200 0.039 0.000 2.511 164 E HA -0.071 4.283 4.350 0.007 0.000 0.196 164 E C 0.979 177.596 176.600 0.028 0.000 1.066 164 E CA 0.251 56.668 56.400 0.028 0.000 0.871 164 E CB 0.269 29.984 29.700 0.025 0.000 0.863 164 E HN 0.251 nan 8.360 nan 0.000 0.520 165 R N 0.377 120.902 120.500 0.040 0.000 2.509 165 R HA 0.228 4.572 4.340 0.007 0.000 0.300 165 R C 0.166 176.486 176.300 0.032 0.000 0.985 165 R CA -0.198 55.925 56.100 0.038 0.000 1.092 165 R CB 0.477 30.812 30.300 0.058 0.000 1.237 165 R HN 0.046 nan 8.270 nan 0.000 0.546 166 L N 1.853 123.090 121.223 0.023 0.000 2.499 166 L HA 0.109 4.453 4.340 0.007 0.000 0.273 166 L C 0.366 177.241 176.870 0.008 0.000 1.195 166 L CA 0.358 55.205 54.840 0.012 0.000 0.882 166 L CB 0.563 42.624 42.059 0.005 0.000 1.133 166 L HN 0.012 nan 8.230 nan 0.000 0.483 167 I N 3.210 123.784 120.570 0.005 0.000 2.291 167 I HA 0.052 4.226 4.170 0.007 0.000 0.292 167 I C 1.105 177.221 176.117 -0.003 0.000 1.064 167 I CA 0.021 61.322 61.300 0.002 0.000 1.269 167 I CB 1.160 39.161 38.000 0.002 0.000 1.418 167 I HN 0.725 nan 8.210 nan 0.000 0.485 168 T N 0.410 114.962 114.554 -0.004 0.000 3.001 168 T HA 0.217 4.571 4.350 0.007 0.000 0.251 168 T C 1.441 176.136 174.700 -0.008 0.000 1.040 168 T CA 0.430 62.527 62.100 -0.006 0.000 0.985 168 T CB 0.737 69.602 68.868 -0.005 0.000 1.011 168 T HN 0.815 nan 8.240 nan 0.000 0.509 169 G N 1.736 110.530 108.800 -0.009 0.000 2.205 169 G HA2 -0.327 3.637 3.960 0.007 0.000 0.261 169 G HA3 -0.327 3.637 3.960 0.007 0.000 0.261 169 G C 0.728 175.621 174.900 -0.013 0.000 0.980 169 G CA 0.523 45.616 45.100 -0.013 0.000 0.632 169 G HN 0.571 nan 8.290 nan 0.000 0.533 170 E N 0.100 120.294 120.200 -0.010 0.000 2.160 170 E HA -0.128 4.227 4.350 0.007 0.000 0.195 170 E C 2.537 179.132 176.600 -0.010 0.000 0.991 170 E CA 1.667 58.062 56.400 -0.010 0.000 0.810 170 E CB -0.233 29.462 29.700 -0.007 0.000 0.742 170 E HN 0.769 nan 8.360 nan 0.000 0.466 171 T N -1.090 113.458 114.554 -0.009 0.000 3.148 171 T HA 0.106 4.461 4.350 0.007 0.000 0.253 171 T C 0.828 175.521 174.700 -0.011 0.000 1.134 171 T CA -0.170 61.925 62.100 -0.009 0.000 1.051 171 T CB -0.336 68.528 68.868 -0.007 0.000 0.959 171 T HN -0.054 nan 8.240 nan 0.000 0.525 172 I N 3.045 123.607 120.570 -0.014 0.000 2.618 172 I HA 0.163 4.337 4.170 0.007 0.000 0.284 172 I C 0.528 176.634 176.117 -0.018 0.000 1.146 172 I CA -0.156 61.133 61.300 -0.018 0.000 1.425 172 I CB 0.418 38.405 38.000 -0.022 0.000 1.383 172 I HN 0.479 nan 8.210 nan 0.000 0.562 173 Q N 5.821 125.610 119.800 -0.018 0.000 2.484 173 Q HA 0.729 5.073 4.340 0.007 0.000 0.285 173 Q C -0.915 175.073 176.000 -0.019 0.000 1.097 173 Q CA -1.236 54.557 55.803 -0.017 0.000 0.802 173 Q CB 1.795 30.525 28.738 -0.013 0.000 1.444 173 Q HN 0.627 nan 8.270 nan 0.000 0.429 174 A N 0.193 123.001 122.820 -0.019 0.000 2.584 174 A HA 0.380 4.705 4.320 0.007 0.000 0.239 174 A C 1.250 178.823 177.584 -0.019 0.000 1.043 174 A CA 1.231 53.255 52.037 -0.021 0.000 0.756 174 A CB -1.149 17.839 19.000 -0.019 0.000 0.963 174 A HN 1.645 nan 8.150 nan 0.000 0.511 175 G N 2.080 110.867 108.800 -0.021 0.000 2.213 175 G HA2 -0.188 3.776 3.960 0.007 0.000 0.236 175 G HA3 -0.188 3.776 3.960 0.007 0.000 0.236 175 G C 0.012 174.902 174.900 -0.017 0.000 0.991 175 G CA 0.277 45.367 45.100 -0.017 0.000 0.629 175 G HN 0.839 nan 8.290 nan 0.000 0.517 176 D N 1.284 121.672 120.400 -0.020 0.000 2.382 176 D HA 0.566 5.210 4.640 0.007 0.000 0.240 176 D C 0.847 177.132 176.300 -0.024 0.000 1.146 176 D CA 0.958 54.946 54.000 -0.020 0.000 0.897 176 D CB 1.149 41.935 40.800 -0.022 0.000 1.197 176 D HN 0.748 nan 8.370 nan 0.000 0.432 177 A N 1.683 124.489 122.820 -0.023 0.000 2.293 177 A HA 0.600 4.924 4.320 0.007 0.000 0.302 177 A C -0.434 177.128 177.584 -0.037 0.000 1.119 177 A CA -0.586 51.436 52.037 -0.025 0.000 0.823 177 A CB 0.506 19.495 19.000 -0.017 0.000 1.097 177 A HN 0.519 nan 8.150 nan 0.000 0.491 178 L N 2.321 123.520 121.223 -0.039 0.000 2.298 178 L HA 0.420 4.764 4.340 0.007 0.000 0.284 178 L C -0.965 175.877 176.870 -0.048 0.000 1.013 178 L CA -0.710 54.097 54.840 -0.056 0.000 0.824 178 L CB 1.571 43.586 42.059 -0.074 0.000 1.221 178 L HN 0.397 nan 8.230 nan 0.000 0.418 179 V N 2.422 122.300 119.914 -0.059 0.000 2.350 179 V HA 0.542 4.666 4.120 0.007 0.000 0.276 179 V C 0.660 176.711 176.094 -0.071 0.000 1.028 179 V CA -0.462 61.807 62.300 -0.053 0.000 0.860 179 V CB 1.435 33.212 31.823 -0.077 0.000 0.990 179 V HN 0.837 nan 8.190 nan 0.000 0.453 180 G N 5.007 113.779 108.800 -0.045 0.000 2.356 180 G HA2 0.664 4.628 3.960 0.007 0.000 0.322 180 G HA3 0.664 4.628 3.960 0.007 0.000 0.322 180 G C -0.806 174.089 174.900 -0.008 0.000 1.125 180 G CA -0.648 44.404 45.100 -0.080 0.000 0.885 180 G HN 0.607 nan 8.290 nan 0.000 0.467 181 L N 3.230 124.419 121.223 -0.057 0.000 2.275 181 L HA 0.311 4.655 4.340 0.007 0.000 0.288 181 L C -2.097 174.848 176.870 0.124 0.000 1.046 181 L CA -1.926 52.926 54.840 0.020 0.000 0.805 181 L CB 2.111 44.126 42.059 -0.074 0.000 1.193 181 L HN 0.282 nan 8.230 nan 0.000 0.426 182 P HA -0.004 nan 4.420 nan 0.000 0.267 182 P C -0.431 177.050 177.300 0.303 0.000 1.200 182 P CA -0.102 63.164 63.100 0.277 0.000 0.772 182 P CB 0.617 32.517 31.700 0.332 0.000 0.855 183 S N 0.215 116.040 115.700 0.207 0.000 2.669 183 S HA 0.255 4.729 4.470 0.007 0.000 0.270 183 S C 1.175 175.914 174.600 0.232 0.000 1.225 183 S CA 0.070 58.347 58.200 0.129 0.000 0.991 183 S CB 0.694 63.686 63.200 -0.346 0.000 0.987 183 S HN 0.461 nan 8.310 nan 0.000 0.552 184 S N -0.324 115.592 115.700 0.360 0.000 2.528 184 S HA 0.508 4.982 4.470 0.007 0.000 0.219 184 S C 1.007 175.705 174.600 0.164 0.000 0.985 184 S CA 0.220 58.561 58.200 0.235 0.000 0.914 184 S CB -0.597 62.725 63.200 0.205 0.000 0.776 184 S HN 1.550 nan 8.310 nan 0.000 0.526 185 G N 0.854 109.760 108.800 0.177 0.000 2.566 185 G HA2 0.237 4.201 3.960 0.007 0.000 0.138 185 G HA3 0.237 4.201 3.960 0.007 0.000 0.138 185 G C -0.057 174.893 174.900 0.084 0.000 1.133 185 G CA -0.322 44.800 45.100 0.036 0.000 1.037 185 G HN 0.183 nan 8.290 nan 0.000 0.491 186 L N 0.421 121.649 121.223 0.008 0.000 2.275 186 L HA 0.145 4.489 4.340 0.007 0.000 0.215 186 L C 1.631 178.745 176.870 0.407 0.000 1.119 186 L CA 1.725 56.645 54.840 0.134 0.000 0.790 186 L CB -0.661 41.347 42.059 -0.085 0.000 0.919 186 L HN 0.736 nan 8.230 nan 0.000 0.443 187 H N -1.993 117.221 119.070 0.241 0.000 1.452 187 H HA -0.335 4.225 4.556 0.007 0.000 0.090 187 H C 1.049 176.536 175.328 0.264 0.000 0.623 187 H CA 0.869 57.052 56.048 0.226 0.000 1.901 187 H CB -1.146 28.751 29.762 0.225 0.000 2.257 187 H HN 0.226 nan 8.280 nan 0.000 0.961 188 S N 1.443 117.368 115.700 0.375 0.000 2.952 188 S HA 0.228 4.702 4.470 0.007 0.000 0.251 188 S C -0.744 174.025 174.600 0.282 0.000 1.021 188 S CA -0.335 57.992 58.200 0.211 0.000 1.067 188 S CB 0.037 63.278 63.200 0.070 0.000 1.002 188 S HN 0.356 nan 8.310 nan 0.000 0.574 189 N N 0.174 119.128 118.700 0.423 0.000 2.229 189 N HA 0.476 5.220 4.740 0.007 0.000 0.298 189 N C 0.253 175.990 175.510 0.379 0.000 1.114 189 N CA 0.313 53.562 53.050 0.332 0.000 0.776 189 N CB 1.867 40.467 38.487 0.188 0.000 1.501 189 N HN 0.283 nan 8.380 nan 0.000 0.474 190 G N 0.723 109.676 108.800 0.255 0.000 2.132 190 G HA2 -0.291 3.674 3.960 0.007 0.000 0.234 190 G HA3 -0.291 3.674 3.960 0.007 0.000 0.234 190 G C 0.289 175.315 174.900 0.210 0.000 0.989 190 G CA 0.061 45.258 45.100 0.161 0.000 0.676 190 G HN 0.612 nan 8.290 nan 0.000 0.522 191 Y N 1.089 121.483 120.300 0.157 0.000 2.457 191 Y HA 0.071 4.626 4.550 0.008 0.000 0.292 191 Y C 2.880 178.846 175.900 0.109 0.000 1.125 191 Y CA 1.691 59.871 58.100 0.133 0.000 1.254 191 Y CB 0.089 38.599 38.460 0.083 0.000 1.012 191 Y HN 0.360 nan 8.280 nan 0.000 0.555 192 S N 0.076 115.895 115.700 0.198 0.000 2.356 192 S HA -0.176 4.298 4.470 0.007 0.000 0.223 192 S C 1.995 176.658 174.600 0.105 0.000 1.032 192 S CA 1.313 59.591 58.200 0.131 0.000 1.005 192 S CB -0.613 62.637 63.200 0.083 0.000 0.867 192 S HN 0.358 nan 8.310 nan 0.000 0.449 193 L N 2.003 123.273 121.223 0.078 0.000 2.056 193 L HA -0.001 4.343 4.340 0.007 0.000 0.207 193 L C 2.159 179.090 176.870 0.101 0.000 1.078 193 L CA 1.464 56.343 54.840 0.066 0.000 0.749 193 L CB -0.757 41.306 42.059 0.007 0.000 0.901 193 L HN 0.116 nan 8.230 nan 0.000 0.433 194 V N 0.079 120.062 119.914 0.114 0.000 2.287 194 V HA -0.311 3.813 4.120 0.007 0.000 0.248 194 V C 2.728 178.832 176.094 0.017 0.000 1.053 194 V CA 2.191 64.502 62.300 0.019 0.000 1.027 194 V CB -0.697 31.030 31.823 -0.159 0.000 0.646 194 V HN 0.464 nan 8.190 nan 0.000 0.447 195 R N -0.478 120.094 120.500 0.120 0.000 2.120 195 R HA -0.161 4.183 4.340 0.007 0.000 0.234 195 R C 2.516 178.955 176.300 0.231 0.000 1.123 195 R CA 1.545 57.798 56.100 0.256 0.000 0.975 195 R CB -0.371 30.130 30.300 0.334 0.000 0.866 195 R HN 0.443 nan 8.270 nan 0.000 0.446 196 R N 0.994 121.574 120.500 0.133 0.000 2.075 196 R HA -0.059 4.285 4.340 0.007 0.000 0.232 196 R C 2.103 178.429 176.300 0.044 0.000 1.126 196 R CA 1.192 57.350 56.100 0.097 0.000 0.963 196 R CB -0.074 30.264 30.300 0.062 0.000 0.858 196 R HN 0.164 nan 8.270 nan 0.000 0.435 197 I N 0.588 121.156 120.570 -0.003 0.000 2.233 197 I HA -0.216 3.958 4.170 0.007 0.000 0.243 197 I C 2.354 178.388 176.117 -0.137 0.000 1.093 197 I CA 1.163 62.420 61.300 -0.071 0.000 1.380 197 I CB -0.240 37.705 38.000 -0.092 0.000 1.067 197 I HN 0.135 nan 8.210 nan 0.000 0.413 198 V N -2.195 117.596 119.914 -0.204 0.000 2.667 198 V HA -0.122 4.002 4.120 0.007 0.000 0.252 198 V C 2.053 177.898 176.094 -0.415 0.000 1.065 198 V CA 1.401 63.475 62.300 -0.376 0.000 1.083 198 V CB -0.716 30.772 31.823 -0.558 0.000 0.692 198 V HN 0.191 nan 8.190 nan 0.000 0.468 199 F N 0.707 120.656 119.950 -0.002 0.000 2.419 199 F HA 0.341 4.877 4.527 0.015 0.000 0.283 199 F C 2.574 178.374 175.800 0.001 0.000 1.044 199 F CA 0.767 58.772 58.000 0.008 0.000 1.376 199 F CB -0.414 38.600 39.000 0.023 0.000 1.131 199 F HN 0.043 nan 8.300 nan 0.000 0.585 200 E N 0.491 120.802 120.200 0.185 0.000 2.051 200 E HA -0.132 4.222 4.350 0.007 0.000 0.189 200 E C 1.925 178.552 176.600 0.045 0.000 0.979 200 E CA 1.205 57.665 56.400 0.100 0.000 0.803 200 E CB -0.572 29.175 29.700 0.077 0.000 0.761 200 E HN 0.510 nan 8.360 nan 0.000 0.451 201 Q N 0.286 120.093 119.800 0.011 0.000 2.107 201 Q HA 0.164 4.508 4.340 0.007 0.000 0.195 201 Q C 1.995 177.965 176.000 -0.050 0.000 0.964 201 Q CA 1.093 56.882 55.803 -0.024 0.000 0.833 201 Q CB 0.092 28.803 28.738 -0.045 0.000 0.910 201 Q HN 0.222 nan 8.270 nan 0.000 0.465 202 A N 0.259 123.027 122.820 -0.087 0.000 2.095 202 A HA 0.032 4.356 4.320 0.007 0.000 0.212 202 A C 0.130 177.668 177.584 -0.077 0.000 1.162 202 A CA -0.001 51.964 52.037 -0.120 0.000 0.753 202 A CB 0.329 19.194 19.000 -0.225 0.000 0.840 202 A HN 0.076 nan 8.150 nan 0.000 0.468 203 K N -0.239 120.141 120.400 -0.034 0.000 3.419 203 K HA -0.157 4.167 4.320 0.007 0.000 0.272 203 K C -0.573 176.034 176.600 0.012 0.000 0.973 203 K CA 0.637 56.941 56.287 0.029 0.000 0.749 203 K CB -2.198 30.328 32.500 0.044 0.000 1.403 203 K HN 0.574 nan 8.250 nan 0.000 0.456 204 L N -0.424 120.762 121.223 -0.063 0.000 2.400 204 L HA 0.415 4.759 4.340 0.007 0.000 0.264 204 L C 0.986 177.901 176.870 0.076 0.000 1.061 204 L CA -0.794 54.020 54.840 -0.044 0.000 0.799 204 L CB 1.539 43.412 42.059 -0.310 0.000 1.240 204 L HN 0.164 nan 8.230 nan 0.000 0.461 205 S N -0.209 115.631 115.700 0.233 0.000 2.451 205 S HA 0.409 4.883 4.470 0.007 0.000 0.301 205 S C 0.733 175.447 174.600 0.190 0.000 1.116 205 S CA -0.710 57.610 58.200 0.199 0.000 1.093 205 S CB 0.894 64.197 63.200 0.172 0.000 1.017 205 S HN 0.554 nan 8.310 nan 0.000 0.482 206 L N 3.246 124.549 121.223 0.134 0.000 2.549 206 L HA 0.015 4.359 4.340 0.007 0.000 0.229 206 L C 0.968 177.878 176.870 0.067 0.000 1.158 206 L CA 0.705 55.601 54.840 0.094 0.000 0.842 206 L CB -0.197 41.931 42.059 0.116 0.000 0.952 206 L HN 0.631 nan 8.230 nan 0.000 0.452 207 D N -1.267 119.171 120.400 0.063 0.000 2.389 207 D HA 0.049 4.694 4.640 0.007 0.000 0.206 207 D C 0.721 176.999 176.300 -0.037 0.000 1.055 207 D CA 0.293 54.302 54.000 0.014 0.000 0.856 207 D CB 0.505 41.315 40.800 0.017 0.000 0.957 207 D HN 0.227 nan 8.370 nan 0.000 0.509 208 E N 0.751 120.921 120.200 -0.049 0.000 2.319 208 E HA 0.352 4.706 4.350 0.007 0.000 0.268 208 E C 0.245 176.615 176.600 -0.384 0.000 1.050 208 E CA -0.417 55.818 56.400 -0.275 0.000 0.878 208 E CB 2.107 31.514 29.700 -0.488 0.000 1.066 208 E HN 0.088 nan 8.360 nan 0.000 0.406 209 I N 3.228 123.519 120.570 -0.464 0.000 2.307 209 I HA 0.173 4.347 4.170 0.007 0.000 0.289 209 I C -0.798 175.056 176.117 -0.438 0.000 1.021 209 I CA -0.568 60.530 61.300 -0.336 0.000 1.224 209 I CB 0.250 38.128 38.000 -0.203 0.000 1.376 209 I HN 0.256 nan 8.210 nan 0.000 0.470 210 Y N 4.249 124.461 120.300 -0.147 0.000 2.335 210 Y HA 0.356 4.910 4.550 0.007 0.000 0.338 210 Y C 0.424 176.276 175.900 -0.080 0.000 0.977 210 Y CA -1.043 57.024 58.100 -0.055 0.000 1.114 210 Y CB 0.948 39.475 38.460 0.112 0.000 1.182 210 Y HN 0.501 nan 8.280 nan 0.000 0.463 211 E N 4.989 125.269 120.200 0.133 0.000 2.415 211 E HA 0.018 4.372 4.350 0.007 0.000 0.262 211 E C -1.617 175.082 176.600 0.164 0.000 1.038 211 E CA -1.365 55.085 56.400 0.082 0.000 0.921 211 E CB 0.576 30.313 29.700 0.061 0.000 0.950 211 E HN 0.453 nan 8.360 nan 0.000 0.438 212 P HA 0.028 nan 4.420 nan 0.000 0.253 212 P C -0.129 177.144 177.300 -0.046 0.000 1.260 212 P CA 0.271 63.383 63.100 0.019 0.000 0.800 212 P CB 0.249 31.962 31.700 0.021 0.000 1.162 213 L N 1.675 122.830 121.223 -0.114 0.000 2.467 213 L HA 0.057 4.401 4.340 0.007 0.000 0.270 213 L C 1.651 178.447 176.870 -0.123 0.000 1.205 213 L CA 0.181 54.911 54.840 -0.184 0.000 0.828 213 L CB 0.277 42.128 42.059 -0.347 0.000 1.101 213 L HN 0.004 nan 8.230 nan 0.000 0.479 214 D N 0.547 120.880 120.400 -0.111 0.000 2.433 214 D HA 0.093 4.737 4.640 0.007 0.000 0.211 214 D C 0.036 176.285 176.300 -0.086 0.000 1.114 214 D CA 0.185 54.135 54.000 -0.083 0.000 0.837 214 D CB 0.354 41.117 40.800 -0.061 0.000 0.984 214 D HN 0.262 nan 8.370 nan 0.000 0.505 215 V N -3.975 115.876 119.914 -0.105 0.000 3.167 215 V HA 0.665 4.790 4.120 0.007 0.000 0.310 215 V C -3.046 172.983 176.094 -0.110 0.000 1.207 215 V CA -2.623 59.621 62.300 -0.093 0.000 1.059 215 V CB 1.343 33.119 31.823 -0.077 0.000 1.079 215 V HN -0.342 nan 8.190 nan 0.000 0.446 216 P HA 0.136 nan 4.420 nan 0.000 0.266 216 P C 0.683 177.935 177.300 -0.080 0.000 1.195 216 P CA -0.023 63.028 63.100 -0.082 0.000 0.768 216 P CB 0.529 32.197 31.700 -0.054 0.000 0.838 217 L N 4.340 125.532 121.223 -0.053 0.000 2.043 217 L HA -0.150 4.195 4.340 0.007 0.000 0.212 217 L C 2.186 179.016 176.870 -0.067 0.000 1.075 217 L CA 2.682 57.468 54.840 -0.089 0.000 0.752 217 L CB -1.583 40.469 42.059 -0.011 0.000 0.891 217 L HN 0.531 nan 8.230 nan 0.000 0.432 218 G N -1.304 107.486 108.800 -0.017 0.000 2.440 218 G HA2 -0.343 3.621 3.960 0.007 0.000 0.218 218 G HA3 -0.343 3.621 3.960 0.007 0.000 0.218 218 G C 1.526 176.419 174.900 -0.011 0.000 1.154 218 G CA 0.834 45.937 45.100 0.005 0.000 0.767 218 G HN 0.571 nan 8.290 nan 0.000 0.552 219 E N 0.037 120.219 120.200 -0.029 0.000 2.106 219 E HA -0.136 4.218 4.350 0.007 0.000 0.192 219 E C 2.313 178.885 176.600 -0.045 0.000 0.984 219 E CA 1.194 57.574 56.400 -0.034 0.000 0.806 219 E CB -0.057 29.618 29.700 -0.041 0.000 0.750 219 E HN 0.428 nan 8.360 nan 0.000 0.458 220 E N 0.787 120.940 120.200 -0.079 0.000 2.047 220 E HA -0.145 4.209 4.350 0.007 0.000 0.191 220 E C 2.015 178.568 176.600 -0.078 0.000 0.987 220 E CA 1.164 57.499 56.400 -0.109 0.000 0.799 220 E CB -0.319 29.266 29.700 -0.192 0.000 0.752 220 E HN 0.330 nan 8.360 nan 0.000 0.449 221 L N -0.117 121.073 121.223 -0.054 0.000 2.362 221 L HA -0.066 4.278 4.340 0.007 0.000 0.219 221 L C 1.945 178.904 176.870 0.148 0.000 1.134 221 L CA 0.267 55.129 54.840 0.036 0.000 0.807 221 L CB -0.182 41.908 42.059 0.050 0.000 0.927 221 L HN 0.188 nan 8.230 nan 0.000 0.447 222 L N -0.400 120.858 121.223 0.059 0.000 2.585 222 L HA 0.138 4.482 4.340 0.007 0.000 0.226 222 L C 0.939 177.821 176.870 0.021 0.000 1.113 222 L CA 0.485 55.345 54.840 0.034 0.000 0.876 222 L CB -0.180 41.877 42.059 -0.002 0.000 1.072 222 L HN -0.026 nan 8.230 nan 0.000 0.468 223 K N 2.575 122.990 120.400 0.025 0.000 2.504 223 K HA 0.004 4.328 4.320 0.007 0.000 0.278 223 K C -2.131 174.488 176.600 0.032 0.000 1.025 223 K CA -1.092 55.207 56.287 0.019 0.000 1.093 223 K CB -0.107 32.405 32.500 0.020 0.000 0.873 223 K HN 0.077 nan 8.250 nan 0.000 0.483 224 P HA -0.040 nan 4.420 nan 0.000 0.269 224 P C -0.541 176.721 177.300 -0.062 0.000 1.209 224 P CA -0.154 62.924 63.100 -0.037 0.000 0.776 224 P CB 0.531 32.195 31.700 -0.060 0.000 0.876 225 T N 2.865 117.328 114.554 -0.151 0.000 2.916 225 T HA 0.077 4.431 4.350 0.007 0.000 0.303 225 T C 0.686 175.132 174.700 -0.422 0.000 1.025 225 T CA 0.057 61.884 62.100 -0.454 0.000 1.142 225 T CB -0.003 68.608 68.868 -0.428 0.000 0.947 225 T HN 0.345 nan 8.240 nan 0.000 0.544 226 R N 2.647 122.839 120.500 -0.513 0.000 2.590 226 R HA 0.247 4.591 4.340 0.007 0.000 0.274 226 R C -0.685 175.257 176.300 -0.597 0.000 1.061 226 R CA 0.091 55.932 56.100 -0.432 0.000 1.081 226 R CB -0.094 29.979 30.300 -0.379 0.000 0.984 226 R HN 0.612 nan 8.270 nan 0.000 0.448 227 I N 5.867 126.138 120.570 -0.499 0.000 2.355 227 I HA 0.154 4.328 4.170 0.007 0.000 0.288 227 I C -0.304 175.577 176.117 -0.394 0.000 0.999 227 I CA -0.540 60.537 61.300 -0.372 0.000 1.163 227 I CB 1.250 39.129 38.000 -0.202 0.000 1.316 227 I HN 0.776 nan 8.210 nan 0.000 0.454 228 Y N 4.350 124.626 120.300 -0.040 0.000 2.466 228 Y HA 0.173 4.727 4.550 0.007 0.000 0.272 228 Y C 2.078 177.975 175.900 -0.005 0.000 1.169 228 Y CA 0.215 58.308 58.100 -0.011 0.000 1.285 228 Y CB -0.209 38.245 38.460 -0.010 0.000 1.078 228 Y HN 0.722 nan 8.280 nan 0.000 0.523 229 A N 1.201 124.070 122.820 0.082 0.000 1.859 229 A HA -0.310 4.015 4.320 0.007 0.000 0.218 229 A C 2.265 179.895 177.584 0.077 0.000 1.209 229 A CA 2.322 54.397 52.037 0.063 0.000 0.639 229 A CB -0.545 18.470 19.000 0.025 0.000 0.835 229 A HN 0.408 nan 8.150 nan 0.000 0.450 230 K N -1.119 119.320 120.400 0.064 0.000 2.063 230 K HA -0.142 4.183 4.320 0.007 0.000 0.208 230 K C 1.992 178.658 176.600 0.111 0.000 1.048 230 K CA 1.436 57.769 56.287 0.076 0.000 0.928 230 K CB -0.442 32.090 32.500 0.054 0.000 0.713 230 K HN 0.387 nan 8.250 nan 0.000 0.442 231 L N 1.327 122.627 121.223 0.127 0.000 2.017 231 L HA -0.167 4.177 4.340 0.007 0.000 0.208 231 L C 1.962 178.945 176.870 0.188 0.000 1.073 231 L CA 1.574 56.517 54.840 0.172 0.000 0.745 231 L CB -0.462 41.713 42.059 0.194 0.000 0.894 231 L HN 0.142 nan 8.230 nan 0.000 0.432 232 L N -0.179 121.137 121.223 0.155 0.000 2.191 232 L HA -0.187 4.158 4.340 0.007 0.000 0.212 232 L C 2.717 179.650 176.870 0.104 0.000 1.103 232 L CA 1.577 56.487 54.840 0.115 0.000 0.769 232 L CB -1.193 40.916 42.059 0.085 0.000 0.908 232 L HN 0.482 nan 8.230 nan 0.000 0.438 233 R N -0.904 119.660 120.500 0.108 0.000 2.115 233 R HA -0.099 4.245 4.340 0.007 0.000 0.230 233 R C 2.250 178.618 176.300 0.113 0.000 1.111 233 R CA 1.449 57.606 56.100 0.096 0.000 0.976 233 R CB 0.233 30.589 30.300 0.092 0.000 0.870 233 R HN 0.218 nan 8.270 nan 0.000 0.445 234 S N -0.098 115.703 115.700 0.169 0.000 2.377 234 S HA -0.053 4.421 4.470 0.007 0.000 0.223 234 S C 1.891 176.611 174.600 0.200 0.000 1.030 234 S CA 0.967 59.317 58.200 0.250 0.000 0.970 234 S CB 0.030 63.464 63.200 0.390 0.000 0.830 234 S HN 0.114 nan 8.310 nan 0.000 0.473 235 V N 2.327 122.351 119.914 0.184 0.000 2.287 235 V HA -0.179 3.945 4.120 0.007 0.000 0.248 235 V C 2.287 178.380 176.094 -0.002 0.000 1.053 235 V CA 1.683 63.992 62.300 0.014 0.000 1.027 235 V CB -0.584 31.289 31.823 0.083 0.000 0.646 235 V HN 0.395 nan 8.190 nan 0.000 0.447 236 R N -0.328 120.190 120.500 0.029 0.000 2.293 236 R HA -0.141 4.203 4.340 0.007 0.000 0.219 236 R C 2.007 178.291 176.300 -0.027 0.000 1.091 236 R CA 1.023 57.132 56.100 0.014 0.000 1.004 236 R CB -0.181 30.135 30.300 0.027 0.000 0.865 236 R HN 0.644 nan 8.270 nan 0.000 0.469 237 E N -0.213 119.957 120.200 -0.049 0.000 2.318 237 E HA -0.010 4.344 4.350 0.007 0.000 0.193 237 E C 1.462 177.945 176.600 -0.194 0.000 0.998 237 E CA 0.390 56.742 56.400 -0.079 0.000 0.859 237 E CB 0.410 30.094 29.700 -0.026 0.000 0.812 237 E HN 0.137 nan 8.360 nan 0.000 0.492 238 R N -0.616 119.683 120.500 -0.336 0.000 2.404 238 R HA 0.244 4.588 4.340 0.007 0.000 0.237 238 R C -0.259 175.399 176.300 -1.070 0.000 0.907 238 R CA 0.235 55.902 56.100 -0.721 0.000 1.063 238 R CB 0.701 30.354 30.300 -1.079 0.000 1.134 238 R HN -0.002 nan 8.270 nan 0.000 0.529 239 F N -0.738 119.041 119.950 -0.285 0.000 2.626 239 F HA 0.319 4.850 4.527 0.007 0.000 0.311 239 F C 0.056 175.777 175.800 -0.132 0.000 1.088 239 F CA -0.906 56.970 58.000 -0.206 0.000 0.949 239 F CB 1.742 40.604 39.000 -0.231 0.000 1.322 239 F HN -0.405 nan 8.300 nan 0.000 0.461 240 T N 4.067 118.682 114.554 0.102 0.000 2.738 240 T HA 0.445 4.799 4.350 0.007 0.000 0.298 240 T C -0.297 174.427 174.700 0.041 0.000 0.962 240 T CA -0.280 61.844 62.100 0.041 0.000 0.972 240 T CB -0.037 68.842 68.868 0.017 0.000 0.928 240 T HN 0.155 nan 8.240 nan 0.000 0.474 241 I N 4.397 124.980 120.570 0.022 0.000 2.297 241 I HA 0.265 4.439 4.170 0.007 0.000 0.291 241 I C 1.231 177.346 176.117 -0.003 0.000 1.033 241 I CA -0.428 60.873 61.300 0.002 0.000 1.253 241 I CB 1.249 39.247 38.000 -0.003 0.000 1.396 241 I HN 0.633 nan 8.210 nan 0.000 0.476 242 K N 4.008 124.402 120.400 -0.009 0.000 2.228 242 K HA 0.192 4.516 4.320 0.007 0.000 0.202 242 K C 0.948 177.539 176.600 -0.014 0.000 1.051 242 K CA 0.380 56.661 56.287 -0.010 0.000 0.960 242 K CB 0.360 32.853 32.500 -0.012 0.000 0.743 242 K HN 0.806 nan 8.250 nan 0.000 0.458 243 G N 0.212 109.000 108.800 -0.020 0.000 2.601 243 G HA2 0.573 4.537 3.960 0.007 0.000 0.291 243 G HA3 0.573 4.537 3.960 0.007 0.000 0.291 243 G C -1.602 173.281 174.900 -0.029 0.000 1.456 243 G CA -0.808 44.279 45.100 -0.022 0.000 0.804 243 G HN -0.103 nan 8.290 nan 0.000 0.499 244 M N -0.061 119.523 119.600 -0.026 0.000 2.470 244 M HA 0.682 5.167 4.480 0.007 0.000 0.285 244 M C -0.782 175.507 176.300 -0.018 0.000 1.213 244 M CA -0.830 54.450 55.300 -0.033 0.000 0.901 244 M CB 2.800 35.380 32.600 -0.033 0.000 1.718 244 M HN 0.955 nan 8.290 nan 0.000 0.469 245 A N 1.114 123.922 122.820 -0.021 0.000 2.375 245 A HA 0.484 4.808 4.320 0.007 0.000 0.295 245 A C -1.641 175.977 177.584 0.057 0.000 1.066 245 A CA -0.538 51.506 52.037 0.011 0.000 0.722 245 A CB 0.782 19.773 19.000 -0.016 0.000 1.206 245 A HN 0.978 nan 8.150 nan 0.000 0.435 246 H N 4.298 123.359 119.070 -0.016 0.000 2.668 246 H HA 0.311 4.871 4.556 0.006 0.000 0.303 246 H C -0.537 174.816 175.328 0.042 0.000 1.074 246 H CA -0.822 55.238 56.048 0.021 0.000 1.406 246 H CB 0.501 30.299 29.762 0.060 0.000 1.442 246 H HN 0.458 nan 8.280 nan 0.000 0.482 247 I N 7.321 127.877 120.570 -0.023 0.000 2.311 247 I HA -0.032 4.142 4.170 0.007 0.000 0.297 247 I C 1.263 177.269 176.117 -0.185 0.000 1.131 247 I CA 0.183 61.431 61.300 -0.087 0.000 1.289 247 I CB -0.600 37.382 38.000 -0.031 0.000 1.446 247 I HN 0.688 nan 8.210 nan 0.000 0.524 248 T N 2.340 116.779 114.554 -0.191 0.000 2.061 248 T HA 0.482 4.837 4.350 0.007 0.000 0.190 248 T C 0.777 175.457 174.700 -0.033 0.000 0.781 248 T CA -0.295 61.720 62.100 -0.141 0.000 1.192 248 T CB -0.282 68.470 68.868 -0.193 0.000 2.891 248 T HN 0.476 nan 8.240 nan 0.000 0.450 249 G N -0.402 108.387 108.800 -0.019 0.000 2.305 249 G HA2 0.391 4.355 3.960 0.007 0.000 0.243 249 G HA3 0.391 4.355 3.960 0.007 0.000 0.243 249 G C 1.177 176.071 174.900 -0.010 0.000 1.288 249 G CA 0.110 45.209 45.100 -0.003 0.000 0.901 249 G HN 1.934 nan 8.290 nan 0.000 0.516 250 G N 0.899 109.690 108.800 -0.015 0.000 2.199 250 G HA2 0.166 4.130 3.960 0.007 0.000 0.254 250 G HA3 0.166 4.130 3.960 0.007 0.000 0.254 250 G C 1.506 176.411 174.900 0.008 0.000 0.982 250 G CA 0.713 45.808 45.100 -0.009 0.000 0.632 250 G HN 2.765 nan 8.290 nan 0.000 0.529 251 G N -0.510 108.294 108.800 0.006 0.000 2.601 251 G HA2 -0.177 3.787 3.960 0.007 0.000 0.261 251 G HA3 -0.177 3.787 3.960 0.007 0.000 0.261 251 G C 1.042 175.973 174.900 0.052 0.000 1.289 251 G CA 0.459 45.577 45.100 0.031 0.000 0.920 251 G HN 1.204 nan 8.290 nan 0.000 0.571 252 L N 0.118 121.406 121.223 0.108 0.000 2.046 252 L HA -0.049 4.295 4.340 0.007 0.000 0.208 252 L C 3.093 180.028 176.870 0.108 0.000 1.077 252 L CA 1.682 56.586 54.840 0.106 0.000 0.747 252 L CB -0.546 41.634 42.059 0.202 0.000 0.896 252 L HN 0.564 nan 8.230 nan 0.000 0.432 253 I N -0.180 120.501 120.570 0.185 0.000 2.163 253 I HA -0.334 3.840 4.170 0.007 0.000 0.243 253 I C 2.635 178.786 176.117 0.057 0.000 1.085 253 I CA 1.809 63.195 61.300 0.143 0.000 1.347 253 I CB -0.268 37.840 38.000 0.180 0.000 1.044 253 I HN 0.371 nan 8.210 nan 0.000 0.408 254 E N 0.885 121.111 120.200 0.044 0.000 2.170 254 E HA -0.140 4.214 4.350 0.007 0.000 0.191 254 E C 1.751 178.353 176.600 0.004 0.000 0.981 254 E CA 0.963 57.373 56.400 0.017 0.000 0.830 254 E CB 0.149 29.856 29.700 0.011 0.000 0.775 254 E HN 0.488 nan 8.360 nan 0.000 0.470 255 N N 0.141 118.842 118.700 0.002 0.000 2.290 255 N HA 0.040 4.784 4.740 0.007 0.000 0.179 255 N C 1.725 177.226 175.510 -0.016 0.000 1.016 255 N CA 0.641 53.686 53.050 -0.007 0.000 0.871 255 N CB 0.121 38.600 38.487 -0.012 0.000 0.987 255 N HN 0.110 nan 8.380 nan 0.000 0.431 256 I N 1.058 121.612 120.570 -0.026 0.000 2.208 256 I HA -0.176 3.998 4.170 0.007 0.000 0.245 256 I C -0.903 175.188 176.117 -0.042 0.000 1.097 256 I CA 1.200 62.472 61.300 -0.046 0.000 1.363 256 I CB -0.869 37.087 38.000 -0.074 0.000 1.051 256 I HN 0.089 nan 8.210 nan 0.000 0.413 257 P HA -0.113 nan 4.420 nan 0.000 0.222 257 P C 1.275 178.560 177.300 -0.024 0.000 1.147 257 P CA 1.184 64.264 63.100 -0.033 0.000 0.790 257 P CB -0.083 31.600 31.700 -0.028 0.000 0.780 258 R N -0.573 119.917 120.500 -0.017 0.000 2.189 258 R HA -0.018 4.326 4.340 0.007 0.000 0.223 258 R C 2.188 178.480 176.300 -0.012 0.000 1.092 258 R CA 1.271 57.364 56.100 -0.012 0.000 0.989 258 R CB -0.586 29.711 30.300 -0.005 0.000 0.876 258 R HN 0.347 nan 8.270 nan 0.000 0.457 259 M N -0.540 119.049 119.600 -0.017 0.000 2.492 259 M HA 0.160 4.644 4.480 0.007 0.000 0.255 259 M C -0.152 176.135 176.300 -0.022 0.000 1.139 259 M CA 0.660 55.949 55.300 -0.018 0.000 1.096 259 M CB 0.528 33.115 32.600 -0.021 0.000 1.360 259 M HN -0.140 nan 8.290 nan 0.000 0.480 260 L N 2.581 123.788 121.223 -0.026 0.000 2.375 260 L HA 0.485 4.829 4.340 0.007 0.000 0.271 260 L C -2.215 174.641 176.870 -0.023 0.000 1.107 260 L CA -2.231 52.592 54.840 -0.028 0.000 0.806 260 L CB 0.155 42.192 42.059 -0.036 0.000 1.146 260 L HN 0.009 nan 8.230 nan 0.000 0.447 261 P HA 0.187 nan 4.420 nan 0.000 0.274 261 P C -2.531 174.758 177.300 -0.018 0.000 1.246 261 P CA -1.251 61.839 63.100 -0.017 0.000 0.795 261 P CB -0.166 31.524 31.700 -0.016 0.000 1.006 262 P HA 0.050 nan 4.420 nan 0.000 0.271 262 P C 0.687 177.977 177.300 -0.017 0.000 1.216 262 P CA 0.629 63.720 63.100 -0.015 0.000 0.776 262 P CB 0.346 32.039 31.700 -0.012 0.000 0.881 263 G N 1.905 110.694 108.800 -0.018 0.000 2.195 263 G HA2 -0.172 3.793 3.960 0.007 0.000 0.246 263 G HA3 -0.172 3.793 3.960 0.007 0.000 0.246 263 G C -0.012 174.874 174.900 -0.023 0.000 0.984 263 G CA -0.312 44.777 45.100 -0.019 0.000 0.633 263 G HN 0.498 nan 8.290 nan 0.000 0.525 264 I N 1.556 122.110 120.570 -0.026 0.000 2.404 264 I HA 0.690 4.864 4.170 0.007 0.000 0.293 264 I C 0.891 176.984 176.117 -0.040 0.000 0.992 264 I CA -0.238 61.042 61.300 -0.032 0.000 1.149 264 I CB 0.950 38.932 38.000 -0.030 0.000 1.315 264 I HN 0.206 nan 8.210 nan 0.000 0.446 265 G N 3.751 112.522 108.800 -0.049 0.000 3.013 265 G HA2 0.836 4.800 3.960 0.007 0.000 0.278 265 G HA3 0.836 4.800 3.960 0.007 0.000 0.278 265 G C -1.509 173.341 174.900 -0.083 0.000 1.353 265 G CA -0.636 44.425 45.100 -0.065 0.000 1.043 265 G HN 0.723 nan 8.290 nan 0.000 0.523 266 A N -0.237 122.513 122.820 -0.117 0.000 2.386 266 A HA 0.804 5.128 4.320 0.007 0.000 0.311 266 A C -0.337 177.127 177.584 -0.199 0.000 1.068 266 A CA -0.721 51.228 52.037 -0.145 0.000 0.743 266 A CB 1.539 20.443 19.000 -0.160 0.000 1.258 266 A HN 0.618 nan 8.150 nan 0.000 0.429 267 R N 3.161 123.557 120.500 -0.172 0.000 2.320 267 R HA 0.457 4.801 4.340 0.007 0.000 0.319 267 R C -1.182 175.006 176.300 -0.186 0.000 0.969 267 R CA -0.557 55.431 56.100 -0.187 0.000 0.857 267 R CB 0.405 30.641 30.300 -0.107 0.000 1.160 267 R HN 0.624 nan 8.270 nan 0.000 0.491 268 I N 3.541 123.926 120.570 -0.309 0.000 2.365 268 I HA 0.121 4.295 4.170 0.007 0.000 0.291 268 I C 0.189 176.327 176.117 0.036 0.000 1.004 268 I CA -0.425 60.773 61.300 -0.169 0.000 1.311 268 I CB 1.488 39.283 38.000 -0.341 0.000 1.401 268 I HN 0.569 nan 8.210 nan 0.000 0.491 269 Q N 6.359 126.249 119.800 0.150 0.000 2.377 269 Q HA 0.354 4.698 4.340 0.007 0.000 0.249 269 Q C -0.869 175.275 176.000 0.239 0.000 1.005 269 Q CA -0.181 55.717 55.803 0.159 0.000 0.912 269 Q CB 0.444 29.255 28.738 0.122 0.000 1.223 269 Q HN 0.492 nan 8.270 nan 0.000 0.459 270 L N 3.240 124.560 121.223 0.161 0.000 2.499 270 L HA 0.224 4.568 4.340 0.007 0.000 0.273 270 L C 1.287 178.096 176.870 -0.103 0.000 1.195 270 L CA 0.961 55.812 54.840 0.020 0.000 0.882 270 L CB 0.330 42.387 42.059 -0.004 0.000 1.133 270 L HN 1.028 nan 8.230 nan 0.000 0.483 271 G N 1.473 110.078 108.800 -0.326 0.000 2.157 271 G HA2 -0.292 3.672 3.960 0.007 0.000 0.239 271 G HA3 -0.292 3.672 3.960 0.007 0.000 0.239 271 G C 0.728 175.525 174.900 -0.171 0.000 0.982 271 G CA 0.393 45.329 45.100 -0.273 0.000 0.650 271 G HN 0.731 nan 8.290 nan 0.000 0.527 272 S N -1.428 114.244 115.700 -0.047 0.000 2.575 272 S HA 0.471 4.945 4.470 0.007 0.000 0.215 272 S C 0.448 175.155 174.600 0.177 0.000 0.966 272 S CA 0.531 58.815 58.200 0.138 0.000 0.911 272 S CB -0.269 63.096 63.200 0.275 0.000 0.780 272 S HN 1.703 nan 8.310 nan 0.000 0.514 273 W N 0.626 121.815 121.300 -0.185 0.000 3.167 273 W HA 0.712 5.376 4.660 0.006 0.000 0.324 273 W C -3.373 172.923 176.519 -0.371 0.000 1.230 273 W CA -2.190 54.855 57.345 -0.500 0.000 1.184 273 W CB 0.196 29.480 29.460 -0.293 0.000 1.414 273 W HN -0.254 nan 8.180 nan 0.000 0.551 274 P HA 0.244 nan 4.420 nan 0.000 0.281 274 P C -0.353 176.891 177.300 -0.094 0.000 1.286 274 P CA 0.236 63.190 63.100 -0.243 0.000 0.772 274 P CB 1.111 32.732 31.700 -0.132 0.000 0.862 275 I N 4.613 125.060 120.570 -0.206 0.000 2.347 275 I HA 0.071 4.245 4.170 0.007 0.000 0.294 275 I C 1.198 177.388 176.117 0.123 0.000 1.090 275 I CA -0.562 60.713 61.300 -0.041 0.000 1.314 275 I CB 0.162 38.065 38.000 -0.163 0.000 1.423 275 I HN 0.173 nan 8.210 nan 0.000 0.503 276 L N 8.649 130.057 121.223 0.308 0.000 2.529 276 L HA -0.043 4.301 4.340 0.007 0.000 0.287 276 L C -1.167 175.761 176.870 0.097 0.000 1.241 276 L CA -0.975 53.984 54.840 0.200 0.000 0.857 276 L CB -0.150 42.017 42.059 0.180 0.000 1.113 276 L HN 0.383 nan 8.230 nan 0.000 0.504 277 P HA -0.227 nan 4.420 nan 0.000 0.216 277 P C 1.642 178.883 177.300 -0.098 0.000 1.153 277 P CA 0.995 64.071 63.100 -0.039 0.000 0.858 277 P CB 0.134 31.800 31.700 -0.057 0.000 0.789 278 I N -1.403 119.001 120.570 -0.278 0.000 2.236 278 I HA -0.266 3.908 4.170 0.007 0.000 0.249 278 I C 1.672 177.532 176.117 -0.429 0.000 1.102 278 I CA 1.641 62.690 61.300 -0.420 0.000 1.365 278 I CB -0.851 36.744 38.000 -0.674 0.000 1.051 278 I HN -0.184 nan 8.210 nan 0.000 0.420 279 F N 0.511 120.352 119.950 -0.183 0.000 2.206 279 F HA -0.094 4.437 4.527 0.006 0.000 0.298 279 F C 2.348 178.053 175.800 -0.158 0.000 1.090 279 F CA 1.224 59.067 58.000 -0.261 0.000 1.323 279 F CB -0.983 37.874 39.000 -0.239 0.000 1.028 279 F HN 0.098 nan 8.300 nan 0.000 0.492 280 D N -0.350 120.090 120.400 0.067 0.000 2.144 280 D HA -0.172 4.473 4.640 0.007 0.000 0.200 280 D C 2.103 178.412 176.300 0.014 0.000 0.978 280 D CA 0.891 54.908 54.000 0.028 0.000 0.833 280 D CB -0.588 40.227 40.800 0.025 0.000 0.961 280 D HN 0.209 nan 8.370 nan 0.000 0.470 281 F N 1.555 121.430 119.950 -0.125 0.000 2.075 281 F HA -0.139 4.391 4.527 0.005 0.000 0.297 281 F C 2.144 177.849 175.800 -0.158 0.000 1.113 281 F CA 1.230 59.144 58.000 -0.142 0.000 1.218 281 F CB -0.405 38.489 39.000 -0.177 0.000 0.984 281 F HN -0.139 nan 8.300 nan 0.000 0.472 282 L N -0.008 121.118 121.223 -0.163 0.000 2.083 282 L HA -0.189 4.155 4.340 0.007 0.000 0.209 282 L C 2.695 179.462 176.870 -0.172 0.000 1.083 282 L CA 1.538 56.233 54.840 -0.242 0.000 0.752 282 L CB -0.680 41.234 42.059 -0.242 0.000 0.899 282 L HN 0.137 nan 8.230 nan 0.000 0.433 283 R N 0.065 120.505 120.500 -0.100 0.000 2.092 283 R HA -0.212 4.132 4.340 0.007 0.000 0.231 283 R C 2.213 178.448 176.300 -0.109 0.000 1.119 283 R CA 1.533 57.599 56.100 -0.057 0.000 0.970 283 R CB 0.065 30.348 30.300 -0.028 0.000 0.864 283 R HN 0.206 nan 8.270 nan 0.000 0.440 284 E N 0.803 120.903 120.200 -0.166 0.000 2.014 284 E HA -0.111 4.243 4.350 0.007 0.000 0.190 284 E C 1.570 178.023 176.600 -0.245 0.000 0.980 284 E CA 1.441 57.733 56.400 -0.180 0.000 0.807 284 E CB 0.013 29.610 29.700 -0.172 0.000 0.770 284 E HN 0.018 nan 8.360 nan 0.000 0.451 285 K N -0.241 119.905 120.400 -0.424 0.000 2.281 285 K HA -0.048 4.276 4.320 0.007 0.000 0.203 285 K C 1.724 178.152 176.600 -0.286 0.000 1.046 285 K CA 1.227 57.243 56.287 -0.451 0.000 0.938 285 K CB -0.411 31.600 32.500 -0.814 0.000 0.737 285 K HN 0.296 nan 8.250 nan 0.000 0.458 286 G N -0.438 108.227 108.800 -0.224 0.000 3.159 286 G HA2 0.007 3.971 3.960 0.007 0.000 0.232 286 G HA3 0.007 3.971 3.960 0.007 0.000 0.232 286 G C -0.075 174.774 174.900 -0.084 0.000 1.116 286 G CA -0.149 44.874 45.100 -0.128 0.000 0.767 286 G HN 0.073 nan 8.290 nan 0.000 0.547 287 S N -0.428 115.217 115.700 -0.093 0.000 3.550 287 S HA -0.156 4.318 4.470 0.007 0.000 0.372 287 S C 0.460 175.036 174.600 -0.041 0.000 0.966 287 S CA 0.303 58.465 58.200 -0.063 0.000 1.229 287 S CB -1.628 61.538 63.200 -0.055 0.000 0.917 287 S HN 0.436 nan 8.310 nan 0.000 0.496 288 L N 1.042 122.246 121.223 -0.032 0.000 2.375 288 L HA 0.393 4.737 4.340 0.007 0.000 0.271 288 L C 0.955 177.820 176.870 -0.008 0.000 1.107 288 L CA -0.556 54.279 54.840 -0.009 0.000 0.806 288 L CB 0.434 42.510 42.059 0.029 0.000 1.146 288 L HN 0.187 nan 8.230 nan 0.000 0.447 289 E N 1.828 122.024 120.200 -0.007 0.000 2.319 289 E HA 0.018 4.372 4.350 0.007 0.000 0.268 289 E C 0.722 177.327 176.600 0.007 0.000 1.050 289 E CA -0.298 56.099 56.400 -0.005 0.000 0.878 289 E CB 1.272 30.967 29.700 -0.008 0.000 1.066 289 E HN 0.546 nan 8.360 nan 0.000 0.406 290 E N 3.307 123.518 120.200 0.017 0.000 2.070 290 E HA -0.294 4.060 4.350 0.007 0.000 0.197 290 E C 1.245 177.904 176.600 0.098 0.000 1.004 290 E CA 1.632 58.067 56.400 0.060 0.000 0.805 290 E CB -0.322 29.408 29.700 0.050 0.000 0.744 290 E HN 0.630 nan 8.360 nan 0.000 0.451 291 E N 1.854 122.077 120.200 0.038 0.000 2.110 291 E HA -0.272 4.082 4.350 0.007 0.000 0.193 291 E C 2.071 178.687 176.600 0.028 0.000 0.988 291 E CA 1.799 58.217 56.400 0.030 0.000 0.804 291 E CB -0.465 29.237 29.700 0.003 0.000 0.745 291 E HN 0.612 nan 8.360 nan 0.000 0.458 292 E N 0.175 120.372 120.200 -0.006 0.000 2.077 292 E HA -0.166 4.188 4.350 0.007 0.000 0.193 292 E C 2.307 178.843 176.600 -0.108 0.000 0.989 292 E CA 1.409 57.777 56.400 -0.055 0.000 0.800 292 E CB -0.035 29.630 29.700 -0.058 0.000 0.746 292 E HN 0.212 nan 8.360 nan 0.000 0.452 293 M N -0.137 119.423 119.600 -0.067 0.000 2.082 293 M HA -0.177 4.307 4.480 0.007 0.000 0.258 293 M C 2.180 178.365 176.300 -0.191 0.000 1.071 293 M CA 1.557 56.799 55.300 -0.096 0.000 1.103 293 M CB -1.104 31.427 32.600 -0.114 0.000 1.307 293 M HN 0.175 nan 8.290 nan 0.000 0.409 294 F N 0.622 120.508 119.950 -0.106 0.000 2.408 294 F HA -0.089 4.442 4.527 0.007 0.000 0.300 294 F C 2.505 178.261 175.800 -0.074 0.000 1.090 294 F CA 0.905 58.840 58.000 -0.109 0.000 1.427 294 F CB -0.525 38.324 39.000 -0.252 0.000 1.070 294 F HN 0.136 nan 8.300 nan 0.000 0.549 295 S N -1.202 114.521 115.700 0.038 0.000 2.558 295 S HA 0.066 4.540 4.470 0.007 0.000 0.217 295 S C 1.675 176.214 174.600 -0.102 0.000 0.975 295 S CA 0.401 58.597 58.200 -0.007 0.000 0.912 295 S CB 0.281 63.470 63.200 -0.018 0.000 0.776 295 S HN 0.124 nan 8.310 nan 0.000 0.526 296 V N -0.597 119.177 119.914 -0.233 0.000 3.103 296 V HA 0.358 4.482 4.120 0.007 0.000 0.229 296 V C -0.068 175.831 176.094 -0.326 0.000 1.304 296 V CA 0.199 62.270 62.300 -0.382 0.000 1.298 296 V CB -0.103 31.282 31.823 -0.729 0.000 1.093 296 V HN 0.245 nan 8.190 nan 0.000 0.489 297 F N 2.337 122.253 119.950 -0.057 0.000 2.380 297 F HA 0.348 4.878 4.527 0.005 0.000 0.321 297 F C 1.382 177.072 175.800 -0.184 0.000 1.103 297 F CA -1.038 56.925 58.000 -0.061 0.000 1.067 297 F CB 0.199 39.176 39.000 -0.038 0.000 1.265 297 F HN 0.173 nan 8.300 nan 0.000 0.517 298 N N 0.083 118.812 118.700 0.047 0.000 2.494 298 N HA -0.096 4.648 4.740 0.007 0.000 0.182 298 N C 0.596 175.913 175.510 -0.321 0.000 1.076 298 N CA 0.638 53.633 53.050 -0.093 0.000 0.908 298 N CB -0.140 38.319 38.487 -0.047 0.000 0.967 298 N HN 0.486 nan 8.380 nan 0.000 0.449 299 M N -1.339 117.717 119.600 -0.907 0.000 2.811 299 M HA -0.197 4.287 4.480 0.007 0.000 0.183 299 M C 1.076 177.084 176.300 -0.486 0.000 0.618 299 M CA 1.261 55.841 55.300 -1.201 0.000 0.633 299 M CB -2.198 30.036 32.600 -0.611 0.000 2.305 299 M HN 0.762 nan 8.290 nan 0.000 0.472 300 G N -1.310 107.345 108.800 -0.242 0.000 2.211 300 G HA2 -0.131 3.833 3.960 0.007 0.000 0.201 300 G HA3 -0.131 3.833 3.960 0.007 0.000 0.201 300 G C -0.058 174.901 174.900 0.099 0.000 0.997 300 G CA -0.037 45.192 45.100 0.216 0.000 0.652 300 G HN 0.404 nan 8.290 nan 0.000 0.500 301 I N 1.731 122.243 120.570 -0.096 0.000 2.418 301 I HA 0.560 4.734 4.170 0.007 0.000 0.287 301 I C 1.345 177.412 176.117 -0.083 0.000 1.008 301 I CA 0.163 61.370 61.300 -0.155 0.000 1.104 301 I CB 0.960 38.713 38.000 -0.413 0.000 1.264 301 I HN 0.083 nan 8.210 nan 0.000 0.438 302 G N 6.009 114.826 108.800 0.028 0.000 2.719 302 G HA2 0.231 4.195 3.960 0.007 0.000 0.211 302 G HA3 0.231 4.195 3.960 0.007 0.000 0.211 302 G C 0.012 174.988 174.900 0.127 0.000 1.140 302 G CA 0.349 45.562 45.100 0.188 0.000 0.790 302 G HN 0.367 nan 8.290 nan 0.000 0.529 303 L N 0.928 122.051 121.223 -0.166 0.000 2.505 303 L HA 0.629 4.973 4.340 0.007 0.000 0.266 303 L C -1.263 175.477 176.870 -0.216 0.000 0.954 303 L CA -0.808 53.866 54.840 -0.278 0.000 0.852 303 L CB 2.413 44.000 42.059 -0.787 0.000 1.282 303 L HN -0.152 nan 8.230 nan 0.000 0.403 304 V N 5.766 125.595 119.914 -0.142 0.000 2.459 304 V HA 0.553 4.677 4.120 0.007 0.000 0.295 304 V C -0.234 175.796 176.094 -0.106 0.000 1.029 304 V CA -0.537 61.685 62.300 -0.129 0.000 0.874 304 V CB 1.668 33.420 31.823 -0.117 0.000 0.985 304 V HN 0.586 nan 8.190 nan 0.000 0.438 305 L N 4.049 125.211 121.223 -0.101 0.000 2.346 305 L HA 0.843 5.187 4.340 0.007 0.000 0.276 305 L C 0.156 176.984 176.870 -0.070 0.000 1.006 305 L CA -0.692 54.098 54.840 -0.082 0.000 0.817 305 L CB 1.872 43.878 42.059 -0.088 0.000 1.272 305 L HN 0.689 nan 8.230 nan 0.000 0.421 306 A N 3.425 126.212 122.820 -0.055 0.000 2.276 306 A HA 0.800 5.124 4.320 0.007 0.000 0.316 306 A C -0.401 177.160 177.584 -0.038 0.000 1.229 306 A CA -0.487 51.522 52.037 -0.047 0.000 0.851 306 A CB 1.208 20.184 19.000 -0.041 0.000 1.165 306 A HN 0.589 nan 8.150 nan 0.000 0.513 307 V N 0.084 119.977 119.914 -0.036 0.000 3.159 307 V HA 0.802 4.926 4.120 0.007 0.000 0.308 307 V C 0.210 176.295 176.094 -0.015 0.000 1.190 307 V CA -0.539 61.746 62.300 -0.024 0.000 1.037 307 V CB 1.166 32.969 31.823 -0.034 0.000 1.060 307 V HN 1.003 nan 8.190 nan 0.000 0.437 308 S N 1.638 117.336 115.700 -0.003 0.000 2.566 308 S HA 0.293 4.767 4.470 0.007 0.000 0.280 308 S C -1.337 173.264 174.600 0.001 0.000 1.343 308 S CA 0.058 58.258 58.200 0.001 0.000 1.036 308 S CB 0.884 64.089 63.200 0.008 0.000 0.866 308 S HN 0.809 nan 8.310 nan 0.000 0.526 309 P HA -0.180 nan 4.420 nan 0.000 0.216 309 P C 1.380 178.686 177.300 0.011 0.000 1.157 309 P CA 1.353 64.455 63.100 0.003 0.000 0.880 309 P CB -0.058 31.644 31.700 0.003 0.000 0.791 310 E N -1.113 119.097 120.200 0.017 0.000 2.338 310 E HA -0.097 4.257 4.350 0.007 0.000 0.197 310 E C 1.134 177.760 176.600 0.044 0.000 1.007 310 E CA 1.356 57.772 56.400 0.027 0.000 0.849 310 E CB -1.496 28.219 29.700 0.026 0.000 0.774 310 E HN 0.210 nan 8.360 nan 0.000 0.506 311 T N 0.859 115.439 114.554 0.043 0.000 3.035 311 T HA 0.236 4.590 4.350 0.007 0.000 0.259 311 T C 1.894 176.592 174.700 -0.003 0.000 1.078 311 T CA 0.749 62.890 62.100 0.070 0.000 1.132 311 T CB 0.020 68.939 68.868 0.084 0.000 0.900 311 T HN 0.373 nan 8.240 nan 0.000 0.480 312 A N 2.297 125.106 122.820 -0.019 0.000 1.863 312 A HA -0.091 4.233 4.320 0.007 0.000 0.218 312 A C 2.647 180.205 177.584 -0.043 0.000 1.233 312 A CA 2.324 54.336 52.037 -0.042 0.000 0.655 312 A CB -1.453 17.537 19.000 -0.017 0.000 0.839 312 A HN 0.511 nan 8.150 nan 0.000 0.454 313 A N -0.233 122.585 122.820 -0.003 0.000 1.883 313 A HA -0.043 4.281 4.320 0.007 0.000 0.217 313 A C 0.375 177.974 177.584 0.024 0.000 1.186 313 A CA 2.025 54.069 52.037 0.012 0.000 0.624 313 A CB -1.840 17.178 19.000 0.030 0.000 0.822 313 A HN 0.468 nan 8.150 nan 0.000 0.444 314 P HA -0.153 nan 4.420 nan 0.000 0.215 314 P C 1.710 179.045 177.300 0.059 0.000 1.157 314 P CA 1.044 64.231 63.100 0.146 0.000 0.868 314 P CB -0.107 31.746 31.700 0.254 0.000 0.788 315 L N -0.317 120.741 121.223 -0.275 0.000 1.989 315 L HA -0.149 4.195 4.340 0.007 0.000 0.211 315 L C 2.148 178.889 176.870 -0.214 0.000 1.071 315 L CA 1.991 56.394 54.840 -0.727 0.000 0.749 315 L CB -1.332 40.287 42.059 -0.732 0.000 0.890 315 L HN -0.182 nan 8.230 nan 0.000 0.431 316 V N -0.024 119.817 119.914 -0.121 0.000 2.332 316 V HA -0.315 3.809 4.120 0.007 0.000 0.248 316 V C 2.650 178.739 176.094 -0.008 0.000 1.055 316 V CA 2.076 64.335 62.300 -0.068 0.000 1.038 316 V CB -0.712 31.071 31.823 -0.067 0.000 0.651 316 V HN 0.635 nan 8.190 nan 0.000 0.450 317 E N -1.173 119.053 120.200 0.043 0.000 2.047 317 E HA -0.289 4.065 4.350 0.007 0.000 0.191 317 E C 2.046 178.722 176.600 0.126 0.000 0.987 317 E CA 1.728 58.173 56.400 0.076 0.000 0.799 317 E CB -0.250 29.511 29.700 0.102 0.000 0.752 317 E HN 0.683 nan 8.360 nan 0.000 0.449 318 W N 1.302 122.613 121.300 0.019 0.000 2.335 318 W HA -0.210 4.453 4.660 0.006 0.000 0.311 318 W C 1.885 178.418 176.519 0.023 0.000 1.213 318 W CA 1.721 59.112 57.345 0.076 0.000 1.274 318 W CB -0.393 29.202 29.460 0.224 0.000 1.148 318 W HN 0.075 nan 8.180 nan 0.000 0.498 319 L N -0.067 121.255 121.223 0.166 0.000 2.046 319 L HA -0.268 4.076 4.340 0.007 0.000 0.208 319 L C 2.826 179.611 176.870 -0.140 0.000 1.077 319 L CA 1.708 56.527 54.840 -0.034 0.000 0.747 319 L CB -1.285 40.804 42.059 0.051 0.000 0.896 319 L HN 0.013 nan 8.230 nan 0.000 0.432 320 S N -0.153 115.494 115.700 -0.088 0.000 2.370 320 S HA -0.234 4.240 4.470 0.007 0.000 0.226 320 S C 1.804 176.338 174.600 -0.111 0.000 1.033 320 S CA 1.671 59.819 58.200 -0.087 0.000 1.011 320 S CB -0.156 63.013 63.200 -0.052 0.000 0.852 320 S HN 0.480 nan 8.310 nan 0.000 0.457 321 E N 0.073 120.185 120.200 -0.148 0.000 2.204 321 E HA -0.047 4.307 4.350 0.007 0.000 0.194 321 E C 1.852 178.324 176.600 -0.214 0.000 0.989 321 E CA 0.652 56.955 56.400 -0.162 0.000 0.824 321 E CB -0.050 29.549 29.700 -0.168 0.000 0.756 321 E HN 0.455 nan 8.360 nan 0.000 0.477 322 R N -0.250 120.064 120.500 -0.309 0.000 2.356 322 R HA 0.116 4.461 4.340 0.007 0.000 0.234 322 R C 0.695 176.894 176.300 -0.168 0.000 0.929 322 R CA 0.406 56.333 56.100 -0.288 0.000 1.084 322 R CB 0.633 30.652 30.300 -0.468 0.000 1.105 322 R HN 0.188 nan 8.270 nan 0.000 0.515 323 G N 1.380 110.104 108.800 -0.126 0.000 2.147 323 G HA2 -0.231 3.733 3.960 0.007 0.000 0.244 323 G HA3 -0.231 3.733 3.960 0.007 0.000 0.244 323 G C -0.377 174.491 174.900 -0.053 0.000 1.005 323 G CA -0.159 44.897 45.100 -0.072 0.000 0.713 323 G HN 0.248 nan 8.290 nan 0.000 0.515 324 E N 0.549 120.707 120.200 -0.070 0.000 2.114 324 E HA 0.385 4.739 4.350 0.007 0.000 0.266 324 E C -2.569 173.997 176.600 -0.056 0.000 0.896 324 E CA -1.800 54.580 56.400 -0.033 0.000 0.750 324 E CB 2.083 31.773 29.700 -0.016 0.000 1.121 324 E HN 0.171 nan 8.360 nan 0.000 0.413 325 P HA 0.293 nan 4.420 nan 0.000 0.275 325 P C -1.173 175.962 177.300 -0.274 0.000 1.228 325 P CA -0.184 62.818 63.100 -0.163 0.000 0.786 325 P CB 1.028 32.710 31.700 -0.029 0.000 0.927 326 A N 2.188 124.657 122.820 -0.585 0.000 2.594 326 A HA 0.751 5.075 4.320 0.007 0.000 0.295 326 A C -1.978 175.122 177.584 -0.805 0.000 1.071 326 A CA -0.412 51.333 52.037 -0.486 0.000 0.685 326 A CB 1.042 19.916 19.000 -0.211 0.000 1.285 326 A HN 0.411 nan 8.150 nan 0.000 0.405 327 Y N 0.224 120.553 120.300 0.048 0.000 2.457 327 Y HA 0.510 5.064 4.550 0.007 0.000 0.343 327 Y C -0.020 175.907 175.900 0.044 0.000 0.994 327 Y CA -0.706 57.440 58.100 0.077 0.000 1.031 327 Y CB 1.837 40.397 38.460 0.166 0.000 1.246 327 Y HN 0.539 nan 8.280 nan 0.000 0.449 328 I N 5.340 126.022 120.570 0.186 0.000 2.311 328 I HA 0.101 4.275 4.170 0.007 0.000 0.297 328 I C 1.264 177.474 176.117 0.154 0.000 1.131 328 I CA 0.243 61.608 61.300 0.108 0.000 1.289 328 I CB 0.278 38.323 38.000 0.075 0.000 1.446 328 I HN 0.717 nan 8.210 nan 0.000 0.524 329 I N 2.335 122.975 120.570 0.117 0.000 3.684 329 I HA 0.463 4.637 4.170 0.007 0.000 0.304 329 I C 0.826 176.997 176.117 0.091 0.000 1.278 329 I CA 0.096 61.482 61.300 0.145 0.000 1.272 329 I CB -0.065 37.906 38.000 -0.049 0.000 1.029 329 I HN 0.600 nan 8.210 nan 0.000 0.458 330 G N 1.658 110.478 108.800 0.034 0.000 2.336 330 G HA2 0.348 4.312 3.960 0.007 0.000 0.286 330 G HA3 0.348 4.312 3.960 0.007 0.000 0.286 330 G C -1.862 173.025 174.900 -0.023 0.000 1.269 330 G CA -0.252 44.847 45.100 -0.001 0.000 0.873 330 G HN 0.522 nan 8.290 nan 0.000 0.494 331 E N -1.725 118.449 120.200 -0.043 0.000 2.413 331 E HA 0.641 4.996 4.350 0.007 0.000 0.277 331 E C -0.483 176.082 176.600 -0.058 0.000 0.958 331 E CA -1.130 55.245 56.400 -0.041 0.000 0.779 331 E CB 2.281 31.965 29.700 -0.026 0.000 1.278 331 E HN 1.290 nan 8.360 nan 0.000 0.456 332 V N -1.068 118.816 119.914 -0.051 0.000 2.785 332 V HA 0.935 5.059 4.120 0.007 0.000 0.300 332 V C -0.098 175.968 176.094 -0.046 0.000 1.062 332 V CA 0.046 62.313 62.300 -0.055 0.000 1.029 332 V CB 0.763 32.558 31.823 -0.047 0.000 1.024 332 V HN 0.980 nan 8.190 nan 0.000 0.477 333 A N 2.705 125.496 122.820 -0.048 0.000 2.606 333 A HA 0.651 4.975 4.320 0.007 0.000 0.293 333 A C -0.424 177.137 177.584 -0.037 0.000 1.082 333 A CA -1.003 51.011 52.037 -0.040 0.000 0.685 333 A CB 1.405 20.380 19.000 -0.042 0.000 1.284 333 A HN 1.085 nan 8.150 nan 0.000 0.408 334 K N 0.254 120.636 120.400 -0.029 0.000 2.489 334 K HA 0.420 4.744 4.320 0.007 0.000 0.278 334 K C 0.743 177.326 176.600 -0.029 0.000 1.000 334 K CA 1.555 57.827 56.287 -0.026 0.000 1.012 334 K CB 0.193 32.681 32.500 -0.021 0.000 0.903 334 K HN 1.795 nan 8.250 nan 0.000 0.485 335 G N 1.599 110.382 108.800 -0.028 0.000 2.217 335 G HA2 0.332 4.296 3.960 0.007 0.000 0.126 335 G HA3 0.332 4.296 3.960 0.007 0.000 0.126 335 G C -1.511 173.370 174.900 -0.031 0.000 1.293 335 G CA -0.264 44.819 45.100 -0.029 0.000 1.219 335 G HN 1.120 nan 8.290 nan 0.000 0.477 336 A N -1.601 121.197 122.820 -0.036 0.000 2.581 336 A HA 1.007 5.331 4.320 0.007 0.000 0.294 336 A C 0.773 178.331 177.584 -0.043 0.000 1.035 336 A CA 1.473 53.488 52.037 -0.036 0.000 0.684 336 A CB 0.637 19.621 19.000 -0.026 0.000 1.282 336 A HN 3.128 nan 8.150 nan 0.000 0.417 337 G N -1.222 107.550 108.800 -0.046 0.000 2.760 337 G HA2 0.359 4.323 3.960 0.007 0.000 0.246 337 G HA3 0.359 4.323 3.960 0.007 0.000 0.246 337 G C -0.635 174.211 174.900 -0.090 0.000 1.359 337 G CA -0.249 44.821 45.100 -0.051 0.000 0.861 337 G HN 1.964 nan 8.290 nan 0.000 0.541 338 V N 0.956 120.805 119.914 -0.108 0.000 2.495 338 V HA 0.780 4.904 4.120 0.007 0.000 0.298 338 V C 0.543 176.465 176.094 -0.288 0.000 1.031 338 V CA 0.201 62.362 62.300 -0.233 0.000 0.871 338 V CB 1.471 33.141 31.823 -0.254 0.000 0.988 338 V HN 1.721 nan 8.190 nan 0.000 0.432 339 S N 3.987 119.443 115.700 -0.406 0.000 2.568 339 S HA 0.873 5.347 4.470 0.007 0.000 0.293 339 S C -1.151 173.117 174.600 -0.554 0.000 1.089 339 S CA -0.638 57.382 58.200 -0.300 0.000 0.945 339 S CB 1.799 64.922 63.200 -0.128 0.000 1.077 339 S HN 0.281 nan 8.310 nan 0.000 0.485 340 F N 0.589 120.473 119.950 -0.109 0.000 2.492 340 F HA 0.869 5.400 4.527 0.007 0.000 0.327 340 F C 0.590 176.343 175.800 -0.079 0.000 1.079 340 F CA -0.532 57.396 58.000 -0.120 0.000 0.967 340 F CB 2.019 40.882 39.000 -0.229 0.000 1.169 340 F HN 1.015 nan 8.300 nan 0.000 0.472 341 A N 0.870 123.754 122.820 0.106 0.000 2.527 341 A HA 0.886 5.210 4.320 0.007 0.000 0.293 341 A C -0.045 177.570 177.584 0.051 0.000 1.117 341 A CA -0.371 51.698 52.037 0.054 0.000 0.723 341 A CB 1.030 20.042 19.000 0.019 0.000 1.313 341 A HN 1.705 nan 8.150 nan 0.000 0.411 342 G N 0.000 108.816 108.800 0.026 0.000 5.446 342 G HA2 0.000 3.964 3.960 0.007 0.000 0.244 342 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 342 G CA 0.000 45.108 45.100 0.013 0.000 0.502 342 G HN 0.000 nan 8.290 nan 0.000 0.925