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 2zxl_1_A DATA FIRST_RESID 35 DATA SEQUENCE GPLGSSMEDH DDHLRRKFME FPYVSPTRKQ LMVDLMSTVE NRLQSQLLPC DATA SEQUENCE NLPPDVRNFN NPNGSAEASL HIRSGDKSSP IDFVIGSWIH CKIPTGVSLN DATA SEQUENCE ITSISGFLNS STKAPNFVVE LIQSSSKSLV LILDLPHRKD LVLNPDYLKE DATA SEQUENCE YYQDTALDSH RQSLLKLPEV NPYVSPSLFV RSAFSPTASM LKIDAEEEDK DATA SEQUENCE LEEILRDHVS PAAKEVLEVW LERCVKXXXX XIVVGEEERM ELERRDKSFR DATA SEQUENCE RKSIEDDLDL QFPRMFGEEV SSRVVHAIKE AFGV 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 35 G HA2 0.000 nan 3.960 nan 0.000 0.244 35 G HA3 0.000 4.000 3.960 0.067 0.000 0.244 35 G C 0.000 174.908 174.900 0.014 0.000 0.946 35 G CA 0.000 45.110 45.100 0.017 0.000 0.502 36 P HA 0.055 nan 4.420 nan 0.000 0.216 36 P C 1.184 178.490 177.300 0.010 0.000 1.153 36 P CA 0.747 63.853 63.100 0.010 0.000 0.848 36 P CB 0.267 31.972 31.700 0.008 0.000 0.787 37 L N -1.233 119.997 121.223 0.011 0.000 2.685 37 L HA 0.448 4.828 4.340 0.067 0.000 0.233 37 L C 1.196 178.074 176.870 0.014 0.000 1.173 37 L CA 0.307 55.154 54.840 0.011 0.000 0.961 37 L CB -0.593 41.472 42.059 0.010 0.000 1.217 37 L HN 0.149 nan 8.230 nan 0.000 0.478 38 G N -0.427 108.383 108.800 0.016 0.000 2.352 38 G HA2 0.123 4.123 3.960 0.067 0.000 0.283 38 G HA3 0.123 4.123 3.960 0.067 0.000 0.283 38 G C -0.407 174.508 174.900 0.024 0.000 1.308 38 G CA 0.150 45.262 45.100 0.020 0.000 0.892 38 G HN -0.040 nan 8.290 nan 0.000 0.504 39 S N -1.171 114.546 115.700 0.028 0.000 2.855 39 S HA 0.399 4.909 4.470 0.067 0.000 0.249 39 S C 1.519 176.147 174.600 0.047 0.000 1.033 39 S CA 1.008 59.228 58.200 0.034 0.000 1.038 39 S CB 0.759 63.978 63.200 0.032 0.000 0.960 39 S HN 0.783 nan 8.310 nan 0.000 0.548 40 S N 2.262 117.994 115.700 0.052 0.000 2.383 40 S HA 0.064 4.574 4.470 0.067 0.000 0.229 40 S C 1.507 176.185 174.600 0.128 0.000 1.030 40 S CA 1.155 59.400 58.200 0.075 0.000 1.002 40 S CB -0.297 62.941 63.200 0.062 0.000 0.829 40 S HN 0.522 nan 8.310 nan 0.000 0.467 41 M N 0.295 119.959 119.600 0.107 0.000 2.453 41 M HA 0.275 4.795 4.480 0.067 0.000 0.239 41 M C 0.658 176.970 176.300 0.020 0.000 1.151 41 M CA 0.557 55.923 55.300 0.110 0.000 0.989 41 M CB -0.290 32.359 32.600 0.081 0.000 1.548 41 M HN 0.133 nan 8.290 nan 0.000 0.479 42 E N 0.283 120.508 120.200 0.040 0.000 2.629 42 E HA 0.056 4.447 4.350 0.067 0.000 0.197 42 E C -0.008 176.630 176.600 0.064 0.000 0.955 42 E CA 0.196 56.613 56.400 0.028 0.000 1.191 42 E CB 0.160 29.878 29.700 0.029 0.000 1.175 42 E HN 0.259 nan 8.360 nan 0.000 0.501 43 D N 0.868 121.315 120.400 0.077 0.000 2.434 43 D HA -0.071 4.609 4.640 0.067 0.000 0.252 43 D C 1.330 177.691 176.300 0.103 0.000 1.185 43 D CA 0.191 54.245 54.000 0.091 0.000 0.886 43 D CB 0.538 41.358 40.800 0.032 0.000 1.148 43 D HN 0.291 nan 8.370 nan 0.000 0.483 44 H N 2.539 121.648 119.070 0.065 0.000 2.387 44 H HA -0.123 4.473 4.556 0.066 0.000 0.299 44 H C 0.715 176.113 175.328 0.116 0.000 1.090 44 H CA 1.298 57.399 56.048 0.088 0.000 1.332 44 H CB -0.052 29.744 29.762 0.057 0.000 1.386 44 H HN 0.448 nan 8.280 nan 0.000 0.516 45 D N 1.104 121.199 120.400 -0.509 0.000 2.097 45 D HA -0.107 4.573 4.640 0.067 0.000 0.197 45 D C 1.851 178.122 176.300 -0.049 0.000 0.984 45 D CA 1.220 55.063 54.000 -0.262 0.000 0.826 45 D CB -0.337 40.288 40.800 -0.292 0.000 0.973 45 D HN 0.335 nan 8.370 nan 0.000 0.460 46 D N -0.880 119.501 120.400 -0.031 0.000 2.178 46 D HA -0.144 4.536 4.640 0.067 0.000 0.201 46 D C 1.850 178.180 176.300 0.050 0.000 0.980 46 D CA 0.812 54.824 54.000 0.019 0.000 0.842 46 D CB -0.193 40.625 40.800 0.030 0.000 0.948 46 D HN 0.391 nan 8.370 nan 0.000 0.472 47 H N 0.472 119.551 119.070 0.015 0.000 2.470 47 H HA -0.025 4.572 4.556 0.068 0.000 0.289 47 H C 2.133 177.492 175.328 0.052 0.000 1.033 47 H CA 0.612 56.683 56.048 0.038 0.000 1.331 47 H CB 0.376 30.169 29.762 0.052 0.000 1.414 47 H HN 0.126 nan 8.280 nan 0.000 0.545 48 L N 1.115 122.400 121.223 0.103 0.000 2.201 48 L HA -0.064 4.316 4.340 0.067 0.000 0.212 48 L C 2.241 179.134 176.870 0.039 0.000 1.105 48 L CA 1.720 56.614 54.840 0.090 0.000 0.775 48 L CB -0.497 41.642 42.059 0.134 0.000 0.913 48 L HN 0.104 nan 8.230 nan 0.000 0.440 49 R N -0.647 119.848 120.500 -0.009 0.000 2.334 49 R HA 0.269 4.649 4.340 0.067 0.000 0.216 49 R C 2.081 178.357 176.300 -0.040 0.000 0.905 49 R CA 0.608 56.672 56.100 -0.061 0.000 1.064 49 R CB -0.329 29.803 30.300 -0.280 0.000 1.046 49 R HN 0.363 nan 8.270 nan 0.000 0.508 50 R N 1.904 122.331 120.500 -0.122 0.000 2.075 50 R HA -0.081 4.299 4.340 0.067 0.000 0.232 50 R C 2.080 178.307 176.300 -0.122 0.000 1.126 50 R CA 1.810 57.815 56.100 -0.157 0.000 0.963 50 R CB -0.794 29.312 30.300 -0.322 0.000 0.858 50 R HN 0.180 nan 8.270 nan 0.000 0.435 51 K N -0.036 120.300 120.400 -0.107 0.000 2.025 51 K HA -0.023 4.337 4.320 0.067 0.000 0.207 51 K C 1.790 178.444 176.600 0.090 0.000 1.049 51 K CA 1.581 57.865 56.287 -0.006 0.000 0.933 51 K CB -0.840 31.674 32.500 0.024 0.000 0.714 51 K HN 0.404 nan 8.250 nan 0.000 0.438 52 F N 0.927 120.851 119.950 -0.043 0.000 2.091 52 F HA -0.201 4.363 4.527 0.062 0.000 0.299 52 F C 1.693 177.366 175.800 -0.213 0.000 1.103 52 F CA 1.799 59.768 58.000 -0.053 0.000 1.228 52 F CB -0.210 38.699 39.000 -0.152 0.000 0.984 52 F HN -0.015 nan 8.300 nan 0.000 0.477 53 M N 0.095 119.475 119.600 -0.366 0.000 2.630 53 M HA -0.106 4.415 4.480 0.067 0.000 0.254 53 M C 1.968 178.137 176.300 -0.217 0.000 1.092 53 M CA 0.910 56.007 55.300 -0.338 0.000 1.087 53 M CB -1.294 31.308 32.600 0.004 0.000 1.453 53 M HN 0.390 nan 8.290 nan 0.000 0.509 54 E N 0.774 120.813 120.200 -0.268 0.000 2.204 54 E HA -0.162 4.228 4.350 0.067 0.000 0.195 54 E C -0.275 176.149 176.600 -0.294 0.000 0.990 54 E CA 0.215 56.484 56.400 -0.219 0.000 0.821 54 E CB 0.007 29.587 29.700 -0.199 0.000 0.750 54 E HN 0.402 nan 8.360 nan 0.000 0.477 55 F N -0.429 119.158 119.950 -0.605 0.000 2.783 55 F HA -0.214 4.351 4.527 0.063 0.000 0.222 55 F C -1.611 173.686 175.800 -0.838 0.000 1.028 55 F CA 0.282 57.716 58.000 -0.944 0.000 0.862 55 F CB -0.884 37.774 39.000 -0.570 0.000 0.744 55 F HN 0.299 nan 8.300 nan 0.000 0.850 56 P HA -0.204 nan 4.420 nan 0.000 0.218 56 P C 1.063 177.909 177.300 -0.757 0.000 1.149 56 P CA 1.783 64.379 63.100 -0.840 0.000 0.817 56 P CB -0.046 30.977 31.700 -1.128 0.000 0.785 57 Y N -0.358 119.642 120.300 -0.499 0.000 2.468 57 Y HA 0.140 4.733 4.550 0.072 0.000 0.268 57 Y C 1.479 177.276 175.900 -0.172 0.000 1.177 57 Y CA -0.501 57.389 58.100 -0.350 0.000 1.265 57 Y CB -0.327 37.861 38.460 -0.453 0.000 1.103 57 Y HN -0.166 nan 8.280 nan 0.000 0.522 58 V N -2.779 117.090 119.914 -0.075 0.000 3.103 58 V HA 0.685 4.845 4.120 0.067 0.000 0.318 58 V C 0.415 176.464 176.094 -0.075 0.000 1.114 58 V CA -1.302 60.972 62.300 -0.043 0.000 1.020 58 V CB 1.364 33.158 31.823 -0.047 0.000 1.085 58 V HN 0.096 nan 8.190 nan 0.000 0.446 59 S N 0.989 116.654 115.700 -0.059 0.000 2.580 59 S HA 0.293 4.803 4.470 0.067 0.000 0.266 59 S C -1.488 173.061 174.600 -0.084 0.000 1.354 59 S CA -0.020 58.142 58.200 -0.063 0.000 1.008 59 S CB 0.401 63.573 63.200 -0.046 0.000 0.898 59 S HN 0.740 nan 8.310 nan 0.000 0.555 60 P HA -0.114 nan 4.420 nan 0.000 0.215 60 P C 1.530 178.779 177.300 -0.085 0.000 1.163 60 P CA 1.823 64.877 63.100 -0.077 0.000 0.894 60 P CB -0.421 31.244 31.700 -0.058 0.000 0.791 61 T N -1.207 113.304 114.554 -0.071 0.000 2.821 61 T HA -0.140 4.250 4.350 0.067 0.000 0.267 61 T C 1.914 176.556 174.700 -0.096 0.000 1.046 61 T CA 1.302 63.360 62.100 -0.070 0.000 1.139 61 T CB -0.370 68.469 68.868 -0.048 0.000 0.871 61 T HN 0.110 nan 8.240 nan 0.000 0.454 62 R N 1.360 121.795 120.500 -0.108 0.000 2.062 62 R HA -0.014 4.366 4.340 0.067 0.000 0.226 62 R C 2.458 178.603 176.300 -0.257 0.000 1.125 62 R CA 1.416 57.431 56.100 -0.143 0.000 0.966 62 R CB -0.085 30.152 30.300 -0.106 0.000 0.861 62 R HN 0.428 nan 8.270 nan 0.000 0.433 63 K N -0.315 119.922 120.400 -0.272 0.000 2.147 63 K HA -0.210 4.150 4.320 0.067 0.000 0.205 63 K C 2.043 178.423 176.600 -0.367 0.000 1.049 63 K CA 1.591 57.615 56.287 -0.438 0.000 0.936 63 K CB -0.105 32.256 32.500 -0.231 0.000 0.722 63 K HN 0.050 nan 8.250 nan 0.000 0.446 64 Q N 1.154 120.829 119.800 -0.208 0.000 2.084 64 Q HA -0.123 4.258 4.340 0.067 0.000 0.202 64 Q C 2.009 177.924 176.000 -0.143 0.000 0.978 64 Q CA 1.434 57.151 55.803 -0.143 0.000 0.844 64 Q CB -0.348 28.335 28.738 -0.092 0.000 0.898 64 Q HN 0.441 nan 8.270 nan 0.000 0.426 65 L N -0.674 120.458 121.223 -0.153 0.000 2.046 65 L HA -0.145 4.235 4.340 0.067 0.000 0.208 65 L C 1.898 178.682 176.870 -0.143 0.000 1.077 65 L CA 1.801 56.571 54.840 -0.118 0.000 0.747 65 L CB -0.467 41.535 42.059 -0.095 0.000 0.896 65 L HN 0.277 nan 8.230 nan 0.000 0.432 66 M N -1.598 117.822 119.600 -0.300 0.000 2.156 66 M HA -0.092 4.428 4.480 0.067 0.000 0.264 66 M C 2.312 178.490 176.300 -0.205 0.000 1.067 66 M CA 1.230 56.310 55.300 -0.366 0.000 1.131 66 M CB -1.221 30.790 32.600 -0.981 0.000 1.368 66 M HN 0.143 nan 8.290 nan 0.000 0.416 67 V N 1.101 120.873 119.914 -0.237 0.000 2.282 67 V HA -0.295 3.865 4.120 0.067 0.000 0.249 67 V C 2.037 178.155 176.094 0.040 0.000 1.057 67 V CA 2.074 64.376 62.300 0.004 0.000 1.032 67 V CB -0.768 31.049 31.823 -0.010 0.000 0.645 67 V HN 0.344 nan 8.190 nan 0.000 0.447 68 D N -0.422 119.974 120.400 -0.006 0.000 2.117 68 D HA -0.109 4.571 4.640 0.067 0.000 0.198 68 D C 1.993 178.315 176.300 0.036 0.000 0.982 68 D CA 0.960 54.967 54.000 0.011 0.000 0.828 68 D CB -0.236 40.557 40.800 -0.011 0.000 0.967 68 D HN 0.216 nan 8.370 nan 0.000 0.464 69 L N 0.140 121.390 121.223 0.045 0.000 2.027 69 L HA -0.085 4.295 4.340 0.067 0.000 0.206 69 L C 2.312 179.251 176.870 0.116 0.000 1.074 69 L CA 1.259 56.147 54.840 0.079 0.000 0.745 69 L CB -0.754 41.373 42.059 0.114 0.000 0.898 69 L HN 0.035 nan 8.230 nan 0.000 0.433 70 M N -1.403 118.302 119.600 0.175 0.000 2.200 70 M HA -0.114 4.406 4.480 0.067 0.000 0.265 70 M C 2.336 178.742 176.300 0.175 0.000 1.066 70 M CA 1.334 56.780 55.300 0.243 0.000 1.127 70 M CB -0.251 32.602 32.600 0.423 0.000 1.379 70 M HN 0.128 nan 8.290 nan 0.000 0.420 71 S N -0.451 115.329 115.700 0.133 0.000 2.356 71 S HA -0.140 4.370 4.470 0.067 0.000 0.223 71 S C 1.826 176.467 174.600 0.069 0.000 1.032 71 S CA 1.880 60.136 58.200 0.093 0.000 1.005 71 S CB -0.764 62.477 63.200 0.069 0.000 0.867 71 S HN 0.576 nan 8.310 nan 0.000 0.449 72 T N 2.383 116.969 114.554 0.054 0.000 2.665 72 T HA -0.108 4.283 4.350 0.067 0.000 0.268 72 T C 1.947 176.668 174.700 0.036 0.000 1.035 72 T CA 1.420 63.539 62.100 0.032 0.000 1.151 72 T CB -0.676 68.201 68.868 0.015 0.000 0.862 72 T HN 0.160 nan 8.240 nan 0.000 0.438 73 V N 1.669 121.613 119.914 0.050 0.000 2.252 73 V HA -0.240 3.920 4.120 0.067 0.000 0.249 73 V C 2.553 178.693 176.094 0.077 0.000 1.056 73 V CA 1.966 64.305 62.300 0.065 0.000 1.022 73 V CB -0.585 31.292 31.823 0.091 0.000 0.641 73 V HN 0.590 nan 8.190 nan 0.000 0.445 74 E N -0.281 119.976 120.200 0.095 0.000 2.107 74 E HA -0.155 4.235 4.350 0.067 0.000 0.191 74 E C 2.085 178.722 176.600 0.063 0.000 0.982 74 E CA 1.050 57.507 56.400 0.094 0.000 0.809 74 E CB -0.245 29.530 29.700 0.126 0.000 0.756 74 E HN 0.559 nan 8.360 nan 0.000 0.459 75 N N 1.073 119.804 118.700 0.052 0.000 2.120 75 N HA -0.152 4.629 4.740 0.067 0.000 0.188 75 N C 1.814 177.337 175.510 0.021 0.000 1.024 75 N CA 0.980 54.051 53.050 0.034 0.000 0.852 75 N CB -0.203 38.302 38.487 0.030 0.000 1.003 75 N HN -0.021 nan 8.380 nan 0.000 0.424 76 R N 0.516 121.026 120.500 0.017 0.000 2.148 76 R HA 0.190 4.570 4.340 0.067 0.000 0.223 76 R C 1.157 177.452 176.300 -0.008 0.000 1.088 76 R CA 0.755 56.855 56.100 -0.001 0.000 0.985 76 R CB 0.012 30.306 30.300 -0.009 0.000 0.880 76 R HN 0.214 nan 8.270 nan 0.000 0.451 77 L N 0.915 122.143 121.223 0.007 0.000 2.857 77 L HA 0.175 4.555 4.340 0.067 0.000 0.249 77 L C 1.577 178.455 176.870 0.014 0.000 1.172 77 L CA -0.156 54.685 54.840 0.002 0.000 0.980 77 L CB 0.201 42.267 42.059 0.012 0.000 1.299 77 L HN 0.244 nan 8.230 nan 0.000 0.535 78 Q N 0.550 120.361 119.800 0.019 0.000 2.181 78 Q HA -0.207 4.173 4.340 0.067 0.000 0.205 78 Q C 1.961 177.970 176.000 0.016 0.000 0.980 78 Q CA 2.077 57.895 55.803 0.024 0.000 0.862 78 Q CB -0.457 28.296 28.738 0.025 0.000 0.905 78 Q HN 0.502 nan 8.270 nan 0.000 0.429 79 S N 0.436 116.140 115.700 0.007 0.000 2.515 79 S HA -0.131 4.379 4.470 0.067 0.000 0.231 79 S C 1.541 176.143 174.600 0.003 0.000 0.987 79 S CA 0.824 59.026 58.200 0.004 0.000 0.936 79 S CB -0.092 63.106 63.200 -0.002 0.000 0.766 79 S HN 0.742 nan 8.310 nan 0.000 0.528 80 Q N -0.553 119.249 119.800 0.003 0.000 2.149 80 Q HA 0.482 4.862 4.340 0.067 0.000 0.221 80 Q C -0.757 175.252 176.000 0.015 0.000 0.807 80 Q CA -0.533 55.272 55.803 0.003 0.000 1.000 80 Q CB 0.111 28.843 28.738 -0.010 0.000 1.157 80 Q HN 0.305 nan 8.270 nan 0.000 0.487 81 L N 1.968 123.204 121.223 0.022 0.000 2.287 81 L HA 0.358 4.739 4.340 0.067 0.000 0.287 81 L C -0.558 176.326 176.870 0.023 0.000 1.022 81 L CA -0.845 54.013 54.840 0.030 0.000 0.814 81 L CB 1.462 43.546 42.059 0.042 0.000 1.217 81 L HN 0.170 nan 8.230 nan 0.000 0.420 82 L N 6.022 127.255 121.223 0.018 0.000 2.467 82 L HA 0.268 4.648 4.340 0.067 0.000 0.270 82 L C -1.817 175.054 176.870 0.001 0.000 1.205 82 L CA -1.409 53.436 54.840 0.009 0.000 0.828 82 L CB -0.481 41.580 42.059 0.003 0.000 1.101 82 L HN 0.432 nan 8.230 nan 0.000 0.479 83 P HA -0.015 nan 4.420 nan 0.000 0.269 83 P C -0.535 176.747 177.300 -0.030 0.000 1.215 83 P CA -0.504 62.596 63.100 0.001 0.000 0.780 83 P CB 0.320 32.032 31.700 0.021 0.000 0.898 84 C N 3.401 122.666 119.300 -0.057 0.000 2.648 84 C HA 0.049 4.549 4.460 0.067 0.000 0.406 84 C C 1.405 176.370 174.990 -0.042 0.000 1.406 84 C CA 0.108 59.058 59.018 -0.113 0.000 1.610 84 C CB -2.265 25.374 27.740 -0.168 0.000 2.451 84 C HN 0.611 nan 8.230 nan 0.000 0.608 85 N N 4.483 123.150 118.700 -0.056 0.000 2.203 85 N HA 0.135 4.915 4.740 0.067 0.000 0.207 85 N C -0.089 175.401 175.510 -0.034 0.000 1.130 85 N CA -0.222 52.811 53.050 -0.027 0.000 0.861 85 N CB -0.210 38.262 38.487 -0.025 0.000 1.005 85 N HN 0.681 nan 8.380 nan 0.000 0.507 86 L N 1.288 122.478 121.223 -0.055 0.000 2.578 86 L HA 0.122 4.502 4.340 0.067 0.000 0.279 86 L C -1.844 175.022 176.870 -0.006 0.000 1.227 86 L CA -1.179 53.635 54.840 -0.043 0.000 0.900 86 L CB 0.184 42.212 42.059 -0.051 0.000 1.144 86 L HN 0.024 nan 8.230 nan 0.000 0.496 87 P HA 0.041 nan 4.420 nan 0.000 0.269 87 P C -1.919 175.402 177.300 0.034 0.000 1.209 87 P CA -1.134 61.975 63.100 0.016 0.000 0.776 87 P CB 0.053 31.756 31.700 0.006 0.000 0.876 88 P HA -0.235 nan 4.420 nan 0.000 0.218 88 P C 1.023 178.364 177.300 0.068 0.000 1.146 88 P CA 1.533 64.671 63.100 0.064 0.000 0.813 88 P CB -0.027 31.714 31.700 0.068 0.000 0.778 89 D N -0.827 119.606 120.400 0.054 0.000 2.219 89 D HA -0.098 4.582 4.640 0.067 0.000 0.205 89 D C 1.574 177.914 176.300 0.067 0.000 0.970 89 D CA 0.762 54.794 54.000 0.054 0.000 0.851 89 D CB 0.019 40.833 40.800 0.023 0.000 0.943 89 D HN -0.046 nan 8.370 nan 0.000 0.488 90 V N -0.424 119.525 119.914 0.058 0.000 3.379 90 V HA 0.129 4.289 4.120 0.067 0.000 0.249 90 V C 2.173 178.384 176.094 0.194 0.000 1.184 90 V CA 0.295 62.631 62.300 0.060 0.000 1.106 90 V CB -0.134 31.675 31.823 -0.023 0.000 0.826 90 V HN 0.091 nan 8.190 nan 0.000 0.465 91 R N 1.187 121.758 120.500 0.118 0.000 2.115 91 R HA 0.041 4.421 4.340 0.067 0.000 0.230 91 R C 0.172 176.489 176.300 0.028 0.000 1.111 91 R CA 0.911 57.056 56.100 0.075 0.000 0.976 91 R CB -0.033 30.301 30.300 0.056 0.000 0.870 91 R HN 0.497 nan 8.270 nan 0.000 0.445 92 N N 0.037 118.772 118.700 0.059 0.000 2.397 92 N HA 0.263 5.044 4.740 0.067 0.000 0.291 92 N C -1.325 174.212 175.510 0.045 0.000 1.065 92 N CA -0.396 52.602 53.050 -0.086 0.000 0.884 92 N CB 2.162 40.617 38.487 -0.054 0.000 1.551 92 N HN -0.079 nan 8.380 nan 0.000 0.487 93 F N -0.145 119.711 119.950 -0.157 0.000 2.662 93 F HA 0.665 5.223 4.527 0.051 0.000 0.312 93 F C -1.052 174.667 175.800 -0.134 0.000 1.113 93 F CA -1.095 56.810 58.000 -0.159 0.000 0.951 93 F CB 1.435 40.288 39.000 -0.245 0.000 1.344 93 F HN 0.441 nan 8.300 nan 0.000 0.462 94 N N -0.659 118.115 118.700 0.124 0.000 2.823 94 N HA 0.285 5.065 4.740 0.067 0.000 0.251 94 N C -2.302 173.394 175.510 0.309 0.000 1.392 94 N CA -1.047 52.124 53.050 0.202 0.000 0.864 94 N CB 1.203 39.783 38.487 0.155 0.000 1.481 94 N HN 0.740 nan 8.380 nan 0.000 0.508 95 N N 0.766 119.669 118.700 0.339 0.000 2.430 95 N HA 0.234 5.014 4.740 0.067 0.000 0.265 95 N C -1.526 174.068 175.510 0.140 0.000 1.100 95 N CA -1.877 51.306 53.050 0.222 0.000 0.961 95 N CB 0.769 39.326 38.487 0.117 0.000 1.075 95 N HN 0.492 nan 8.380 nan 0.000 0.478 96 P HA -0.169 nan 4.420 nan 0.000 0.218 96 P C 0.525 177.867 177.300 0.070 0.000 1.146 96 P CA 1.288 64.440 63.100 0.088 0.000 0.813 96 P CB -0.057 31.688 31.700 0.074 0.000 0.778 97 N N -0.870 117.866 118.700 0.060 0.000 2.571 97 N HA -0.020 4.760 4.740 0.067 0.000 0.189 97 N C 1.208 176.746 175.510 0.047 0.000 1.154 97 N CA 0.664 53.740 53.050 0.044 0.000 0.907 97 N CB -0.672 37.832 38.487 0.028 0.000 0.977 97 N HN 0.100 nan 8.380 nan 0.000 0.449 98 G N 0.748 109.588 108.800 0.066 0.000 2.148 98 G HA2 -0.371 3.629 3.960 0.067 0.000 0.254 98 G HA3 -0.371 3.629 3.960 0.067 0.000 0.254 98 G C 0.925 175.862 174.900 0.062 0.000 0.981 98 G CA 0.637 45.784 45.100 0.079 0.000 0.670 98 G HN 0.626 nan 8.290 nan 0.000 0.528 99 S N -1.269 114.444 115.700 0.023 0.000 2.425 99 S HA 0.645 5.155 4.470 0.067 0.000 0.225 99 S C 1.144 175.693 174.600 -0.086 0.000 1.024 99 S CA 1.423 59.602 58.200 -0.034 0.000 0.951 99 S CB 0.416 63.574 63.200 -0.070 0.000 0.796 99 S HN 1.980 nan 8.310 nan 0.000 0.498 100 A N 0.507 123.295 122.820 -0.053 0.000 2.414 100 A HA 0.788 5.148 4.320 0.067 0.000 0.306 100 A C -0.825 176.882 177.584 0.204 0.000 1.054 100 A CA -0.614 51.367 52.037 -0.094 0.000 0.724 100 A CB 1.619 20.301 19.000 -0.529 0.000 1.267 100 A HN 0.386 nan 8.150 nan 0.000 0.418 101 E N 1.047 121.403 120.200 0.260 0.000 2.290 101 E HA 0.675 5.065 4.350 0.067 0.000 0.274 101 E C -0.971 175.721 176.600 0.154 0.000 0.889 101 E CA -0.556 56.005 56.400 0.269 0.000 0.760 101 E CB 1.940 31.864 29.700 0.373 0.000 1.206 101 E HN 1.158 nan 8.360 nan 0.000 0.419 102 A N 2.638 125.182 122.820 -0.459 0.000 2.423 102 A HA 0.800 5.160 4.320 0.067 0.000 0.304 102 A C -1.122 175.681 177.584 -1.302 0.000 1.104 102 A CA -0.619 50.911 52.037 -0.845 0.000 0.757 102 A CB 2.239 20.654 19.000 -0.974 0.000 1.313 102 A HN 0.389 nan 8.150 nan 0.000 0.423 103 S N 0.035 114.895 115.700 -1.400 0.000 2.547 103 S HA 0.702 5.212 4.470 0.067 0.000 0.281 103 S C -1.847 172.496 174.600 -0.428 0.000 1.118 103 S CA -0.371 57.198 58.200 -1.051 0.000 0.947 103 S CB 0.679 62.982 63.200 -1.494 0.000 1.053 103 S HN 0.619 nan 8.310 nan 0.000 0.482 104 L N 4.093 125.214 121.223 -0.170 0.000 2.385 104 L HA 0.563 4.944 4.340 0.067 0.000 0.273 104 L C -0.804 175.952 176.870 -0.189 0.000 0.990 104 L CA -0.328 54.466 54.840 -0.078 0.000 0.821 104 L CB 1.893 43.998 42.059 0.077 0.000 1.279 104 L HN 0.853 nan 8.230 nan 0.000 0.412 105 H N 3.698 122.428 119.070 -0.566 0.000 2.906 105 H HA 0.709 5.304 4.556 0.066 0.000 0.324 105 H C -1.335 173.819 175.328 -0.290 0.000 0.973 105 H CA -0.297 55.423 56.048 -0.546 0.000 1.321 105 H CB 0.811 29.945 29.762 -1.047 0.000 1.535 105 H HN 0.477 nan 8.280 nan 0.000 0.518 106 I N 5.232 125.514 120.570 -0.480 0.000 2.465 106 I HA 0.471 4.681 4.170 0.067 0.000 0.291 106 I C -0.442 175.474 176.117 -0.336 0.000 1.014 106 I CA -0.949 60.179 61.300 -0.286 0.000 1.093 106 I CB 1.597 39.469 38.000 -0.213 0.000 1.267 106 I HN 0.410 nan 8.210 nan 0.000 0.431 107 R N 3.819 124.220 120.500 -0.165 0.000 2.435 107 R HA 0.349 4.729 4.340 0.067 0.000 0.308 107 R C -0.597 175.723 176.300 0.033 0.000 0.975 107 R CA -0.530 55.511 56.100 -0.098 0.000 0.867 107 R CB 2.079 32.342 30.300 -0.062 0.000 1.171 107 R HN 0.693 nan 8.270 nan 0.000 0.470 108 S N 1.310 117.020 115.700 0.017 0.000 2.585 108 S HA 0.356 4.866 4.470 0.067 0.000 0.273 108 S C 0.555 175.198 174.600 0.072 0.000 1.339 108 S CA -0.251 57.993 58.200 0.073 0.000 1.028 108 S CB 0.901 64.103 63.200 0.005 0.000 0.906 108 S HN 0.684 nan 8.310 nan 0.000 0.528 109 G N 2.277 111.135 108.800 0.096 0.000 2.467 109 G HA2 0.385 4.385 3.960 0.067 0.000 0.257 109 G HA3 0.385 4.385 3.960 0.067 0.000 0.257 109 G C -0.290 174.634 174.900 0.040 0.000 1.227 109 G CA -0.525 44.614 45.100 0.065 0.000 0.835 109 G HN 0.884 nan 8.290 nan 0.000 0.556 110 D N -0.174 120.241 120.400 0.026 0.000 2.384 110 D HA 0.324 5.005 4.640 0.067 0.000 0.244 110 D C 1.618 177.927 176.300 0.016 0.000 1.251 110 D CA 0.168 54.178 54.000 0.017 0.000 0.961 110 D CB 0.376 41.183 40.800 0.012 0.000 1.116 110 D HN 0.490 nan 8.370 nan 0.000 0.484 111 K N -0.069 120.338 120.400 0.012 0.000 2.228 111 K HA -0.136 4.224 4.320 0.067 0.000 0.205 111 K C 1.840 178.446 176.600 0.010 0.000 1.045 111 K CA 2.195 58.488 56.287 0.011 0.000 0.931 111 K CB -1.130 31.374 32.500 0.007 0.000 0.727 111 K HN 0.634 nan 8.250 nan 0.000 0.458 112 S N -1.380 114.324 115.700 0.007 0.000 2.559 112 S HA 0.287 4.797 4.470 0.067 0.000 0.226 112 S C 0.815 175.414 174.600 -0.001 0.000 1.000 112 S CA 0.278 58.480 58.200 0.003 0.000 0.948 112 S CB 0.106 63.306 63.200 -0.001 0.000 0.870 112 S HN 0.376 nan 8.310 nan 0.000 0.497 113 S N 3.650 119.351 115.700 0.003 0.000 2.562 113 S HA 0.269 4.779 4.470 0.067 0.000 0.281 113 S C -1.304 173.295 174.600 -0.002 0.000 1.333 113 S CA -1.198 56.999 58.200 -0.003 0.000 1.052 113 S CB 0.796 64.002 63.200 0.009 0.000 0.884 113 S HN 0.234 nan 8.310 nan 0.000 0.506 114 P HA 0.059 nan 4.420 nan 0.000 0.234 114 P C -0.051 177.249 177.300 -0.001 0.000 1.167 114 P CA 0.558 63.644 63.100 -0.024 0.000 0.763 114 P CB -0.095 31.563 31.700 -0.070 0.000 0.835 115 I N 0.764 121.340 120.570 0.011 0.000 2.428 115 I HA 0.090 4.300 4.170 0.067 0.000 0.289 115 I C 1.709 177.890 176.117 0.107 0.000 1.019 115 I CA -0.052 61.290 61.300 0.070 0.000 1.351 115 I CB 0.784 38.829 38.000 0.075 0.000 1.412 115 I HN -0.234 nan 8.210 nan 0.000 0.513 116 D N 5.693 126.182 120.400 0.148 0.000 2.214 116 D HA 0.036 4.717 4.640 0.067 0.000 0.217 116 D C -0.182 176.322 176.300 0.341 0.000 0.973 116 D CA 1.288 55.414 54.000 0.210 0.000 0.880 116 D CB 0.501 41.433 40.800 0.219 0.000 1.031 116 D HN 0.339 nan 8.370 nan 0.000 0.468 117 F N -1.093 118.927 119.950 0.116 0.000 2.725 117 F HA 0.415 4.978 4.527 0.060 0.000 0.309 117 F C -1.310 174.594 175.800 0.173 0.000 1.132 117 F CA -1.520 56.525 58.000 0.074 0.000 0.957 117 F CB 0.818 39.786 39.000 -0.052 0.000 1.286 117 F HN -0.182 nan 8.300 nan 0.000 0.440 118 V N 1.458 121.484 119.914 0.185 0.000 2.667 118 V HA 0.807 4.967 4.120 0.067 0.000 0.308 118 V C -0.826 175.381 176.094 0.189 0.000 1.048 118 V CA -0.871 61.494 62.300 0.107 0.000 0.928 118 V CB 1.782 33.682 31.823 0.129 0.000 1.004 118 V HN 1.083 nan 8.190 nan 0.000 0.444 119 I N 2.637 123.307 120.570 0.167 0.000 2.534 119 I HA 0.789 4.999 4.170 0.067 0.000 0.288 119 I C 0.138 176.364 176.117 0.183 0.000 1.077 119 I CA -0.343 61.066 61.300 0.182 0.000 1.051 119 I CB 1.584 39.755 38.000 0.285 0.000 1.234 119 I HN 0.990 nan 8.210 nan 0.000 0.425 120 G N 4.565 113.418 108.800 0.087 0.000 2.388 120 G HA2 0.656 4.656 3.960 0.067 0.000 0.330 120 G HA3 0.656 4.656 3.960 0.067 0.000 0.330 120 G C -1.081 173.951 174.900 0.219 0.000 1.142 120 G CA -0.349 44.888 45.100 0.228 0.000 0.908 120 G HN 0.707 nan 8.290 nan 0.000 0.473 121 S N 1.024 117.083 115.700 0.597 0.000 2.556 121 S HA 0.826 5.336 4.470 0.067 0.000 0.271 121 S C -1.046 173.950 174.600 0.659 0.000 1.135 121 S CA -0.996 57.522 58.200 0.530 0.000 0.858 121 S CB 1.759 65.177 63.200 0.362 0.000 1.114 121 S HN 1.168 nan 8.310 nan 0.000 0.468 122 W N 1.130 122.675 121.300 0.408 0.000 3.107 122 W HA 0.787 5.487 4.660 0.067 0.000 0.331 122 W C -2.204 174.444 176.519 0.214 0.000 1.204 122 W CA -1.249 56.269 57.345 0.288 0.000 1.184 122 W CB 0.850 30.452 29.460 0.237 0.000 1.421 122 W HN 0.549 nan 8.180 nan 0.000 0.544 123 I N 2.462 123.378 120.570 0.577 0.000 2.607 123 I HA 0.206 4.416 4.170 0.067 0.000 0.290 123 I C -1.372 174.985 176.117 0.400 0.000 1.129 123 I CA -0.629 60.905 61.300 0.389 0.000 1.042 123 I CB 2.000 40.170 38.000 0.284 0.000 1.242 123 I HN 0.668 nan 8.210 nan 0.000 0.421 124 H N 4.766 123.945 119.070 0.181 0.000 2.609 124 H HA 0.601 5.200 4.556 0.071 0.000 0.344 124 H C -1.488 173.729 175.328 -0.185 0.000 1.040 124 H CA -0.295 55.696 56.048 -0.095 0.000 1.216 124 H CB 1.705 31.131 29.762 -0.560 0.000 1.529 124 H HN 0.709 nan 8.280 nan 0.000 0.519 125 C N 5.047 123.923 119.300 -0.706 0.000 2.522 125 C HA 0.798 5.298 4.460 0.067 0.000 0.344 125 C C -1.090 173.557 174.990 -0.572 0.000 1.104 125 C CA -0.136 58.540 59.018 -0.570 0.000 1.317 125 C CB -0.625 26.886 27.740 -0.383 0.000 1.896 125 C HN 0.995 nan 8.230 nan 0.000 0.443 126 K N 3.574 123.681 120.400 -0.489 0.000 2.579 126 K HA 0.758 5.119 4.320 0.067 0.000 0.225 126 K C -0.036 176.467 176.600 -0.161 0.000 0.992 126 K CA 0.333 56.449 56.287 -0.285 0.000 1.018 126 K CB 0.505 32.890 32.500 -0.193 0.000 1.249 126 K HN 1.349 nan 8.250 nan 0.000 0.489 127 I N 0.926 121.412 120.570 -0.141 0.000 3.523 127 I HA 0.399 4.609 4.170 0.067 0.000 0.244 127 I C -0.304 175.773 176.117 -0.066 0.000 1.110 127 I CA 0.282 61.523 61.300 -0.099 0.000 1.517 127 I CB -1.095 36.838 38.000 -0.112 0.000 1.505 127 I HN 0.533 nan 8.210 nan 0.000 0.460 128 P HA 0.072 nan 4.420 nan 0.000 0.197 128 P C 1.605 178.886 177.300 -0.032 0.000 1.076 128 P CA 2.653 65.726 63.100 -0.045 0.000 0.876 128 P CB -0.570 31.104 31.700 -0.043 0.000 0.705 129 T N -3.170 111.367 114.554 -0.028 0.000 3.065 129 T HA 0.416 4.807 4.350 0.067 0.000 0.252 129 T C 1.171 175.859 174.700 -0.019 0.000 1.099 129 T CA 1.093 63.181 62.100 -0.020 0.000 1.063 129 T CB -0.345 68.514 68.868 -0.016 0.000 0.948 129 T HN 0.396 nan 8.240 nan 0.000 0.506 130 G N -0.973 107.810 108.800 -0.027 0.000 2.321 130 G HA2 0.350 4.350 3.960 0.067 0.000 0.174 130 G HA3 0.350 4.350 3.960 0.067 0.000 0.174 130 G C 0.241 175.123 174.900 -0.030 0.000 1.008 130 G CA 0.025 45.111 45.100 -0.024 0.000 0.739 130 G HN 1.177 nan 8.290 nan 0.000 0.502 131 V N 1.995 121.886 119.914 -0.038 0.000 2.397 131 V HA 0.659 4.819 4.120 0.067 0.000 0.262 131 V C 0.917 176.969 176.094 -0.070 0.000 1.047 131 V CA 0.476 62.751 62.300 -0.042 0.000 1.003 131 V CB 0.463 32.263 31.823 -0.037 0.000 1.037 131 V HN 1.274 nan 8.190 nan 0.000 0.480 132 S N 5.701 121.361 115.700 -0.067 0.000 2.430 132 S HA 0.623 5.134 4.470 0.067 0.000 0.289 132 S C -0.575 173.953 174.600 -0.121 0.000 1.143 132 S CA -0.532 57.592 58.200 -0.127 0.000 1.067 132 S CB 1.173 64.331 63.200 -0.070 0.000 0.964 132 S HN 1.343 nan 8.310 nan 0.000 0.485 133 L N 3.930 125.044 121.223 -0.181 0.000 2.319 133 L HA 0.526 4.906 4.340 0.067 0.000 0.280 133 L C -0.755 176.062 176.870 -0.087 0.000 1.099 133 L CA 0.303 55.073 54.840 -0.117 0.000 0.828 133 L CB 0.124 42.115 42.059 -0.113 0.000 1.150 133 L HN 0.831 nan 8.230 nan 0.000 0.442 134 N N 5.521 124.231 118.700 0.016 0.000 2.352 134 N HA 0.645 5.426 4.740 0.067 0.000 0.291 134 N C -1.452 174.132 175.510 0.124 0.000 1.040 134 N CA -0.413 52.705 53.050 0.112 0.000 0.864 134 N CB 1.706 40.280 38.487 0.146 0.000 1.440 134 N HN 0.506 nan 8.380 nan 0.000 0.483 135 I N 1.443 122.132 120.570 0.198 0.000 2.499 135 I HA 0.408 4.618 4.170 0.067 0.000 0.288 135 I C -0.598 175.707 176.117 0.314 0.000 1.048 135 I CA -0.754 60.670 61.300 0.207 0.000 1.062 135 I CB 2.064 40.184 38.000 0.200 0.000 1.238 135 I HN 0.453 nan 8.210 nan 0.000 0.426 136 T N 1.662 116.378 114.554 0.270 0.000 2.848 136 T HA 0.775 5.165 4.350 0.067 0.000 0.285 136 T C -0.469 174.399 174.700 0.280 0.000 0.995 136 T CA -0.752 61.563 62.100 0.357 0.000 0.970 136 T CB 1.748 70.768 68.868 0.253 0.000 0.976 136 T HN 0.660 nan 8.240 nan 0.000 0.441 137 S N 2.215 118.131 115.700 0.360 0.000 2.550 137 S HA 0.780 5.290 4.470 0.067 0.000 0.270 137 S C -1.429 173.359 174.600 0.314 0.000 1.145 137 S CA -1.032 57.328 58.200 0.265 0.000 0.852 137 S CB 1.204 64.538 63.200 0.223 0.000 1.119 137 S HN 0.805 nan 8.310 nan 0.000 0.465 138 I N 2.033 122.734 120.570 0.219 0.000 2.478 138 I HA 0.454 4.664 4.170 0.067 0.000 0.287 138 I C -0.501 175.671 176.117 0.092 0.000 1.042 138 I CA -0.352 61.094 61.300 0.244 0.000 1.067 138 I CB 2.315 40.524 38.000 0.348 0.000 1.233 138 I HN 0.640 nan 8.210 nan 0.000 0.431 139 S N 3.358 119.081 115.700 0.038 0.000 2.501 139 S HA 0.779 5.289 4.470 0.067 0.000 0.301 139 S C 0.011 174.395 174.600 -0.360 0.000 1.096 139 S CA -0.730 57.318 58.200 -0.254 0.000 1.063 139 S CB 1.921 64.953 63.200 -0.280 0.000 1.042 139 S HN 0.778 nan 8.310 nan 0.000 0.494 140 G N 1.381 109.798 108.800 -0.639 0.000 2.470 140 G HA2 0.691 4.691 3.960 0.067 0.000 0.320 140 G HA3 0.691 4.691 3.960 0.067 0.000 0.320 140 G C -1.415 173.056 174.900 -0.715 0.000 1.245 140 G CA -0.468 44.234 45.100 -0.663 0.000 0.935 140 G HN 0.482 nan 8.290 nan 0.000 0.476 141 F N 1.612 121.426 119.950 -0.227 0.000 2.477 141 F HA 0.456 5.020 4.527 0.061 0.000 0.335 141 F C 0.323 176.104 175.800 -0.033 0.000 1.130 141 F CA -0.738 57.130 58.000 -0.220 0.000 0.948 141 F CB 2.049 40.700 39.000 -0.582 0.000 1.154 141 F HN 0.101 nan 8.300 nan 0.000 0.439 142 L N 3.590 124.951 121.223 0.229 0.000 2.357 142 L HA 0.394 4.774 4.340 0.067 0.000 0.273 142 L C 0.072 177.014 176.870 0.120 0.000 1.080 142 L CA -0.899 54.038 54.840 0.161 0.000 0.803 142 L CB 1.033 43.166 42.059 0.124 0.000 1.174 142 L HN 0.649 nan 8.230 nan 0.000 0.443 143 N N -0.279 118.477 118.700 0.093 0.000 2.418 143 N HA 0.104 4.884 4.740 0.067 0.000 0.283 143 N C 0.703 176.248 175.510 0.058 0.000 1.267 143 N CA -0.456 52.641 53.050 0.079 0.000 0.975 143 N CB 0.104 38.636 38.487 0.074 0.000 1.167 143 N HN 0.493 nan 8.380 nan 0.000 0.581 144 S N -0.873 114.857 115.700 0.050 0.000 2.400 144 S HA -0.221 4.289 4.470 0.067 0.000 0.232 144 S C 1.698 176.320 174.600 0.037 0.000 1.025 144 S CA 1.309 59.533 58.200 0.041 0.000 0.993 144 S CB -1.004 62.218 63.200 0.036 0.000 0.808 144 S HN 0.766 nan 8.310 nan 0.000 0.478 145 S N 0.298 116.018 115.700 0.033 0.000 2.474 145 S HA 0.022 4.532 4.470 0.067 0.000 0.235 145 S C 0.795 175.411 174.600 0.028 0.000 0.997 145 S CA 0.862 59.078 58.200 0.026 0.000 0.949 145 S CB -0.377 62.834 63.200 0.019 0.000 0.766 145 S HN 0.481 nan 8.310 nan 0.000 0.517 146 T N 0.916 115.489 114.554 0.032 0.000 2.907 146 T HA 0.554 4.944 4.350 0.067 0.000 0.290 146 T C -0.179 174.557 174.700 0.061 0.000 1.066 146 T CA -0.888 61.235 62.100 0.039 0.000 1.012 146 T CB 1.693 70.567 68.868 0.010 0.000 1.184 146 T HN 0.361 nan 8.240 nan 0.000 0.522 147 K N 0.952 121.411 120.400 0.099 0.000 2.501 147 K HA 0.607 4.968 4.320 0.067 0.000 0.204 147 K C 0.444 177.173 176.600 0.215 0.000 1.067 147 K CA -0.548 55.825 56.287 0.143 0.000 1.060 147 K CB 0.582 33.182 32.500 0.166 0.000 0.873 147 K HN 0.472 nan 8.250 nan 0.000 0.540 148 A N 2.779 125.634 122.820 0.058 0.000 2.425 148 A HA 0.351 4.712 4.320 0.067 0.000 0.242 148 A C -2.372 175.120 177.584 -0.154 0.000 1.077 148 A CA -1.122 50.768 52.037 -0.245 0.000 0.781 148 A CB -0.191 18.657 19.000 -0.252 0.000 1.020 148 A HN 0.111 nan 8.150 nan 0.000 0.494 149 P HA 0.029 nan 4.420 nan 0.000 0.266 149 P C -0.195 177.228 177.300 0.205 0.000 1.193 149 P CA -0.021 63.060 63.100 -0.031 0.000 0.770 149 P CB 0.425 32.069 31.700 -0.094 0.000 0.836 150 N N 1.149 119.885 118.700 0.060 0.000 2.374 150 N HA 0.392 5.173 4.740 0.067 0.000 0.284 150 N C -0.717 174.579 175.510 -0.357 0.000 1.280 150 N CA 0.071 53.090 53.050 -0.052 0.000 0.963 150 N CB 0.001 38.277 38.487 -0.352 0.000 1.141 150 N HN 0.355 nan 8.380 nan 0.000 0.565 151 F N -0.445 118.884 119.950 -1.034 0.000 2.578 151 F HA 0.582 5.150 4.527 0.070 0.000 0.311 151 F C -1.433 173.971 175.800 -0.659 0.000 1.094 151 F CA -0.578 56.796 58.000 -1.043 0.000 0.923 151 F CB 1.235 39.105 39.000 -1.882 0.000 1.230 151 F HN 0.059 nan 8.300 nan 0.000 0.450 152 V N 5.719 124.904 119.914 -1.215 0.000 2.711 152 V HA 0.562 4.722 4.120 0.067 0.000 0.304 152 V C -1.334 174.238 176.094 -0.870 0.000 1.097 152 V CA -0.805 61.005 62.300 -0.816 0.000 0.906 152 V CB 1.890 33.591 31.823 -0.204 0.000 1.015 152 V HN 0.725 nan 8.190 nan 0.000 0.427 153 V N 2.959 122.491 119.914 -0.636 0.000 2.588 153 V HA 0.696 4.856 4.120 0.067 0.000 0.304 153 V C -0.596 175.446 176.094 -0.088 0.000 1.042 153 V CA -0.684 61.450 62.300 -0.278 0.000 0.877 153 V CB 2.002 33.735 31.823 -0.150 0.000 0.996 153 V HN 0.936 nan 8.190 nan 0.000 0.425 154 E N 4.570 124.742 120.200 -0.046 0.000 2.263 154 E HA 0.554 4.944 4.350 0.067 0.000 0.268 154 E C -1.784 174.806 176.600 -0.016 0.000 0.884 154 E CA -0.865 55.540 56.400 0.009 0.000 0.766 154 E CB 2.738 32.451 29.700 0.021 0.000 1.196 154 E HN 0.337 nan 8.360 nan 0.000 0.416 155 L N 3.883 125.114 121.223 0.013 0.000 2.305 155 L HA 0.540 4.920 4.340 0.067 0.000 0.284 155 L C -0.607 176.269 176.870 0.009 0.000 1.013 155 L CA -0.642 54.192 54.840 -0.009 0.000 0.819 155 L CB 0.751 42.807 42.059 -0.005 0.000 1.227 155 L HN 0.580 nan 8.230 nan 0.000 0.417 156 I N 3.210 123.761 120.570 -0.033 0.000 2.439 156 I HA 0.331 4.542 4.170 0.067 0.000 0.285 156 I C 0.015 176.107 176.117 -0.041 0.000 1.021 156 I CA -0.134 61.151 61.300 -0.025 0.000 1.091 156 I CB 1.883 39.848 38.000 -0.059 0.000 1.242 156 I HN 0.509 nan 8.210 nan 0.000 0.439 157 Q N 4.032 123.825 119.800 -0.012 0.000 2.454 157 Q HA 0.360 4.740 4.340 0.067 0.000 0.255 157 Q C 0.329 176.320 176.000 -0.016 0.000 1.034 157 Q CA -0.198 55.595 55.803 -0.017 0.000 0.736 157 Q CB 1.299 30.034 28.738 -0.005 0.000 1.210 157 Q HN 0.898 nan 8.270 nan 0.000 0.500 158 S N 1.030 116.714 115.700 -0.026 0.000 2.355 158 S HA 0.025 4.535 4.470 0.067 0.000 0.216 158 S C 1.170 175.754 174.600 -0.027 0.000 1.037 158 S CA 0.485 58.667 58.200 -0.029 0.000 0.955 158 S CB 0.015 63.200 63.200 -0.025 0.000 0.877 158 S HN 0.451 nan 8.310 nan 0.000 0.488 159 S N 2.157 117.845 115.700 -0.021 0.000 2.136 159 S HA 0.353 4.863 4.470 0.067 0.000 0.205 159 S C 1.507 176.099 174.600 -0.013 0.000 1.346 159 S CA 0.260 58.450 58.200 -0.015 0.000 1.084 159 S CB -0.234 62.961 63.200 -0.010 0.000 0.767 159 S HN 0.786 nan 8.310 nan 0.000 0.423 160 S N -1.713 113.982 115.700 -0.010 0.000 2.483 160 S HA 0.234 4.744 4.470 0.067 0.000 0.280 160 S C 1.198 175.794 174.600 -0.006 0.000 1.059 160 S CA 0.402 58.598 58.200 -0.007 0.000 1.359 160 S CB -0.628 62.569 63.200 -0.005 0.000 1.171 160 S HN 0.584 nan 8.310 nan 0.000 0.625 161 K N 1.210 121.606 120.400 -0.006 0.000 2.361 161 K HA 0.594 4.954 4.320 0.067 0.000 0.196 161 K C 0.696 177.292 176.600 -0.007 0.000 1.039 161 K CA 0.866 57.150 56.287 -0.005 0.000 1.001 161 K CB -0.151 32.348 32.500 -0.002 0.000 0.795 161 K HN 0.441 nan 8.250 nan 0.000 0.495 162 S N -0.493 115.200 115.700 -0.011 0.000 2.547 162 S HA 0.626 5.136 4.470 0.067 0.000 0.281 162 S C -1.477 173.104 174.600 -0.032 0.000 1.118 162 S CA -0.605 57.584 58.200 -0.018 0.000 0.947 162 S CB 1.424 64.616 63.200 -0.013 0.000 1.053 162 S HN 0.343 nan 8.310 nan 0.000 0.482 163 L N 3.517 124.716 121.223 -0.041 0.000 2.333 163 L HA 0.650 5.031 4.340 0.067 0.000 0.280 163 L C -1.250 175.564 176.870 -0.094 0.000 1.004 163 L CA -0.705 54.101 54.840 -0.057 0.000 0.820 163 L CB 1.508 43.544 42.059 -0.039 0.000 1.247 163 L HN 0.429 nan 8.230 nan 0.000 0.416 164 V N 5.438 125.263 119.914 -0.148 0.000 2.394 164 V HA 0.309 4.469 4.120 0.067 0.000 0.282 164 V C -0.176 175.806 176.094 -0.187 0.000 1.031 164 V CA -0.602 61.549 62.300 -0.248 0.000 0.881 164 V CB 1.793 33.314 31.823 -0.504 0.000 0.982 164 V HN 0.498 nan 8.190 nan 0.000 0.451 165 L N 7.000 128.131 121.223 -0.154 0.000 2.287 165 L HA 0.600 4.980 4.340 0.067 0.000 0.287 165 L C -0.598 176.203 176.870 -0.115 0.000 1.022 165 L CA 0.124 54.903 54.840 -0.102 0.000 0.814 165 L CB 1.107 43.132 42.059 -0.056 0.000 1.217 165 L HN 0.432 nan 8.230 nan 0.000 0.420 166 I N 6.904 127.406 120.570 -0.113 0.000 2.354 166 I HA 0.326 4.536 4.170 0.067 0.000 0.286 166 I C -0.945 175.127 176.117 -0.076 0.000 1.007 166 I CA -0.501 60.730 61.300 -0.115 0.000 1.167 166 I CB 1.384 39.298 38.000 -0.143 0.000 1.320 166 I HN 0.513 nan 8.210 nan 0.000 0.458 167 L N 7.198 128.395 121.223 -0.044 0.000 2.404 167 L HA 0.655 5.035 4.340 0.067 0.000 0.272 167 L C -1.306 175.573 176.870 0.016 0.000 0.980 167 L CA 0.206 55.011 54.840 -0.060 0.000 0.836 167 L CB 1.520 43.555 42.059 -0.040 0.000 1.238 167 L HN 0.541 nan 8.230 nan 0.000 0.408 168 D N 3.436 123.822 120.400 -0.023 0.000 2.623 168 D HA 0.481 5.162 4.640 0.067 0.000 0.241 168 D C -1.857 174.444 176.300 0.001 0.000 1.241 168 D CA -0.346 53.718 54.000 0.107 0.000 0.788 168 D CB 1.632 42.639 40.800 0.344 0.000 1.413 168 D HN 0.357 nan 8.370 nan 0.000 0.429 169 L N 3.185 124.496 121.223 0.146 0.000 2.387 169 L HA 0.483 4.863 4.340 0.067 0.000 0.259 169 L C -2.290 174.687 176.870 0.178 0.000 1.050 169 L CA -1.790 53.130 54.840 0.133 0.000 0.922 169 L CB 0.803 43.002 42.059 0.234 0.000 1.280 169 L HN 0.212 nan 8.230 nan 0.000 0.449 170 P HA 0.135 nan 4.420 nan 0.000 0.271 170 P C -0.601 176.637 177.300 -0.104 0.000 1.216 170 P CA -0.113 62.878 63.100 -0.181 0.000 0.776 170 P CB 0.290 31.613 31.700 -0.629 0.000 0.881 171 H N 2.230 121.306 119.070 0.009 0.000 2.629 171 H HA 0.304 4.902 4.556 0.068 0.000 0.357 171 H C 0.219 175.518 175.328 -0.049 0.000 1.121 171 H CA -0.226 55.915 56.048 0.156 0.000 1.406 171 H CB 0.901 30.750 29.762 0.145 0.000 1.456 171 H HN 0.432 nan 8.280 nan 0.000 0.579 172 R N 0.748 121.247 120.500 -0.002 0.000 2.508 172 R HA 0.224 4.604 4.340 0.067 0.000 0.300 172 R C -0.110 176.066 176.300 -0.207 0.000 0.970 172 R CA -0.200 55.817 56.100 -0.137 0.000 1.102 172 R CB 0.751 31.018 30.300 -0.055 0.000 1.246 172 R HN 0.460 nan 8.270 nan 0.000 0.539 173 K N 1.145 121.306 120.400 -0.397 0.000 2.422 173 K HA 0.101 4.461 4.320 0.067 0.000 0.251 173 K C -1.287 175.183 176.600 -0.217 0.000 0.933 173 K CA -0.759 55.278 56.287 -0.416 0.000 0.798 173 K CB 2.329 34.342 32.500 -0.813 0.000 1.238 173 K HN -0.066 nan 8.250 nan 0.000 0.428 174 D N 3.041 123.382 120.400 -0.099 0.000 2.520 174 D HA -0.084 4.596 4.640 0.067 0.000 0.243 174 D C 0.803 177.062 176.300 -0.069 0.000 1.160 174 D CA -0.025 53.951 54.000 -0.040 0.000 0.877 174 D CB 0.868 41.655 40.800 -0.022 0.000 1.150 174 D HN 0.209 nan 8.370 nan 0.000 0.494 175 L N 4.741 125.916 121.223 -0.080 0.000 2.313 175 L HA -0.084 4.296 4.340 0.067 0.000 0.214 175 L C 2.226 179.088 176.870 -0.012 0.000 1.119 175 L CA 0.623 55.433 54.840 -0.049 0.000 0.809 175 L CB -0.478 41.487 42.059 -0.157 0.000 0.933 175 L HN 0.415 nan 8.230 nan 0.000 0.449 176 V N -1.415 118.485 119.914 -0.024 0.000 2.535 176 V HA -0.129 4.031 4.120 0.067 0.000 0.246 176 V C 2.314 178.411 176.094 0.005 0.000 1.045 176 V CA 0.753 63.048 62.300 -0.007 0.000 1.058 176 V CB -0.175 31.641 31.823 -0.013 0.000 0.689 176 V HN 0.267 nan 8.190 nan 0.000 0.461 177 L N 0.167 121.390 121.223 0.001 0.000 2.141 177 L HA -0.004 4.376 4.340 0.067 0.000 0.209 177 L C 0.605 177.487 176.870 0.021 0.000 1.094 177 L CA 1.132 55.976 54.840 0.007 0.000 0.763 177 L CB -0.125 41.933 42.059 -0.002 0.000 0.908 177 L HN 0.439 nan 8.230 nan 0.000 0.437 178 N N 0.015 118.733 118.700 0.030 0.000 2.904 178 N HA 0.167 4.947 4.740 0.067 0.000 0.257 178 N C -1.979 173.604 175.510 0.121 0.000 1.363 178 N CA -0.935 52.160 53.050 0.075 0.000 0.856 178 N CB 1.111 39.639 38.487 0.068 0.000 1.166 178 N HN 0.035 nan 8.380 nan 0.000 0.499 179 P HA -0.141 nan 4.420 nan 0.000 0.222 179 P C 0.820 178.184 177.300 0.107 0.000 1.147 179 P CA 1.211 64.362 63.100 0.086 0.000 0.790 179 P CB 0.417 32.148 31.700 0.052 0.000 0.780 180 D N -0.901 119.566 120.400 0.112 0.000 2.123 180 D HA -0.219 4.461 4.640 0.067 0.000 0.200 180 D C 2.137 178.505 176.300 0.113 0.000 0.976 180 D CA 0.823 54.874 54.000 0.085 0.000 0.831 180 D CB -1.363 39.477 40.800 0.067 0.000 0.974 180 D HN 0.136 nan 8.370 nan 0.000 0.469 181 Y N 1.265 121.616 120.300 0.086 0.000 2.128 181 Y HA -0.194 4.396 4.550 0.066 0.000 0.284 181 Y C 2.480 178.547 175.900 0.278 0.000 1.154 181 Y CA 1.542 59.761 58.100 0.199 0.000 1.149 181 Y CB -0.476 38.137 38.460 0.256 0.000 0.976 181 Y HN -0.003 nan 8.280 nan 0.000 0.505 182 L N 1.044 122.551 121.223 0.473 0.000 2.012 182 L HA -0.220 4.160 4.340 0.067 0.000 0.210 182 L C 2.463 179.503 176.870 0.284 0.000 1.073 182 L CA 2.393 57.490 54.840 0.429 0.000 0.748 182 L CB -0.879 41.318 42.059 0.229 0.000 0.891 182 L HN 0.263 nan 8.230 nan 0.000 0.431 183 K N -0.308 120.172 120.400 0.133 0.000 2.057 183 K HA -0.239 4.122 4.320 0.067 0.000 0.207 183 K C 1.938 178.506 176.600 -0.054 0.000 1.049 183 K CA 1.829 58.142 56.287 0.043 0.000 0.931 183 K CB -0.147 32.361 32.500 0.013 0.000 0.714 183 K HN 0.742 nan 8.250 nan 0.000 0.440 184 E N -1.474 118.613 120.200 -0.189 0.000 2.318 184 E HA -0.129 4.261 4.350 0.067 0.000 0.193 184 E C 1.237 177.521 176.600 -0.525 0.000 0.998 184 E CA 0.694 56.858 56.400 -0.394 0.000 0.859 184 E CB -0.125 29.238 29.700 -0.562 0.000 0.812 184 E HN 0.449 nan 8.360 nan 0.000 0.492 185 Y N -1.431 118.680 120.300 -0.315 0.000 2.481 185 Y HA 0.166 4.757 4.550 0.069 0.000 0.258 185 Y C 0.727 176.143 175.900 -0.807 0.000 1.103 185 Y CA 0.169 57.892 58.100 -0.628 0.000 1.287 185 Y CB 0.570 38.472 38.460 -0.931 0.000 1.108 185 Y HN 0.031 nan 8.280 nan 0.000 0.529 186 Y N -2.769 117.596 120.300 0.109 0.000 2.572 186 Y HA 0.068 4.657 4.550 0.066 0.000 0.274 186 Y C 2.039 177.969 175.900 0.050 0.000 1.135 186 Y CA -0.319 57.840 58.100 0.097 0.000 1.230 186 Y CB 0.185 38.710 38.460 0.109 0.000 1.293 186 Y HN -0.191 nan 8.280 nan 0.000 0.501 187 Q N 0.812 120.701 119.800 0.148 0.000 2.013 187 Q HA -0.096 4.284 4.340 0.067 0.000 0.195 187 Q C 1.089 177.103 176.000 0.023 0.000 0.974 187 Q CA 1.482 57.330 55.803 0.074 0.000 0.826 187 Q CB -0.299 28.472 28.738 0.056 0.000 0.895 187 Q HN 0.413 nan 8.270 nan 0.000 0.448 188 D N 0.312 120.701 120.400 -0.017 0.000 2.265 188 D HA -0.102 4.579 4.640 0.067 0.000 0.208 188 D C 1.631 177.912 176.300 -0.031 0.000 0.977 188 D CA 1.603 55.579 54.000 -0.040 0.000 0.871 188 D CB -0.082 40.668 40.800 -0.083 0.000 0.925 188 D HN 0.403 nan 8.370 nan 0.000 0.485 189 T N -3.074 111.467 114.554 -0.021 0.000 3.086 189 T HA 0.448 4.838 4.350 0.067 0.000 0.250 189 T C 1.294 176.006 174.700 0.019 0.000 1.074 189 T CA 0.468 62.566 62.100 -0.002 0.000 0.988 189 T CB 0.256 69.120 68.868 -0.007 0.000 0.988 189 T HN 0.123 nan 8.240 nan 0.000 0.530 190 A N 0.932 123.758 122.820 0.009 0.000 2.774 190 A HA -0.202 4.159 4.320 0.067 0.000 0.290 190 A C 1.474 179.030 177.584 -0.048 0.000 1.484 190 A CA 1.182 53.206 52.037 -0.022 0.000 0.863 190 A CB -2.687 16.280 19.000 -0.056 0.000 0.989 190 A HN 0.646 nan 8.150 nan 0.000 0.554 191 L N -1.730 119.530 121.223 0.063 0.000 2.189 191 L HA -0.218 4.162 4.340 0.067 0.000 0.214 191 L C 2.072 179.016 176.870 0.123 0.000 1.097 191 L CA 2.073 57.009 54.840 0.160 0.000 0.764 191 L CB -0.253 41.971 42.059 0.275 0.000 0.900 191 L HN 0.658 nan 8.230 nan 0.000 0.436 192 D N -1.152 119.290 120.400 0.071 0.000 2.323 192 D HA -0.107 4.573 4.640 0.067 0.000 0.209 192 D C 2.207 178.509 176.300 0.003 0.000 0.973 192 D CA 0.857 54.896 54.000 0.065 0.000 0.874 192 D CB 0.260 41.099 40.800 0.065 0.000 0.930 192 D HN 0.268 nan 8.370 nan 0.000 0.521 193 S N -0.701 114.939 115.700 -0.099 0.000 2.383 193 S HA -0.255 4.255 4.470 0.067 0.000 0.229 193 S C 1.833 176.375 174.600 -0.097 0.000 1.030 193 S CA 0.966 59.084 58.200 -0.137 0.000 1.002 193 S CB -0.646 62.423 63.200 -0.219 0.000 0.829 193 S HN 0.389 nan 8.310 nan 0.000 0.467 194 H N 1.526 120.638 119.070 0.070 0.000 2.357 194 H HA 0.070 4.666 4.556 0.067 0.000 0.301 194 H C 2.468 177.835 175.328 0.064 0.000 1.082 194 H CA 1.663 57.755 56.048 0.072 0.000 1.342 194 H CB -0.417 29.394 29.762 0.082 0.000 1.389 194 H HN 0.490 nan 8.280 nan 0.000 0.511 195 R N 1.193 121.799 120.500 0.176 0.000 2.075 195 R HA -0.111 4.269 4.340 0.067 0.000 0.232 195 R C 2.071 178.414 176.300 0.072 0.000 1.126 195 R CA 1.220 57.386 56.100 0.111 0.000 0.963 195 R CB 0.096 30.455 30.300 0.098 0.000 0.858 195 R HN 0.388 nan 8.270 nan 0.000 0.435 196 Q N -0.281 119.552 119.800 0.055 0.000 2.124 196 Q HA -0.127 4.254 4.340 0.067 0.000 0.202 196 Q C 2.207 178.228 176.000 0.035 0.000 0.977 196 Q CA 1.666 57.489 55.803 0.034 0.000 0.850 196 Q CB -0.068 28.682 28.738 0.021 0.000 0.901 196 Q HN 0.243 nan 8.270 nan 0.000 0.429 197 S N 0.413 116.146 115.700 0.054 0.000 2.343 197 S HA -0.124 4.386 4.470 0.067 0.000 0.219 197 S C 1.798 176.426 174.600 0.046 0.000 1.033 197 S CA 0.844 59.084 58.200 0.067 0.000 1.014 197 S CB -0.101 63.169 63.200 0.116 0.000 0.915 197 S HN 0.175 nan 8.310 nan 0.000 0.435 198 L N 1.380 122.640 121.223 0.062 0.000 2.079 198 L HA -0.015 4.365 4.340 0.067 0.000 0.210 198 L C 2.187 179.048 176.870 -0.015 0.000 1.081 198 L CA 1.286 56.138 54.840 0.020 0.000 0.752 198 L CB -1.238 40.851 42.059 0.050 0.000 0.896 198 L HN 0.334 nan 8.230 nan 0.000 0.433 199 L N -0.772 120.454 121.223 0.006 0.000 2.275 199 L HA -0.142 4.238 4.340 0.067 0.000 0.215 199 L C 2.356 179.217 176.870 -0.015 0.000 1.119 199 L CA 1.422 56.262 54.840 -0.000 0.000 0.790 199 L CB -0.707 41.359 42.059 0.013 0.000 0.919 199 L HN 0.222 nan 8.230 nan 0.000 0.443 200 K N -0.819 119.569 120.400 -0.020 0.000 2.147 200 K HA -0.075 4.285 4.320 0.067 0.000 0.205 200 K C 0.587 177.157 176.600 -0.049 0.000 1.049 200 K CA 0.352 56.623 56.287 -0.027 0.000 0.936 200 K CB -0.157 32.331 32.500 -0.019 0.000 0.722 200 K HN 0.223 nan 8.250 nan 0.000 0.446 201 L N 1.911 123.082 121.223 -0.086 0.000 2.525 201 L HA -0.016 4.365 4.340 0.067 0.000 0.278 201 L C -1.631 175.202 176.870 -0.060 0.000 1.218 201 L CA -1.136 53.640 54.840 -0.107 0.000 0.878 201 L CB 0.191 42.148 42.059 -0.170 0.000 1.127 201 L HN -0.034 nan 8.230 nan 0.000 0.492 202 P HA -0.129 nan 4.420 nan 0.000 0.222 202 P C 0.594 177.879 177.300 -0.025 0.000 1.147 202 P CA 0.992 64.074 63.100 -0.029 0.000 0.790 202 P CB 0.272 31.958 31.700 -0.024 0.000 0.780 203 E N -1.483 118.697 120.200 -0.033 0.000 2.479 203 E HA 0.075 4.465 4.350 0.067 0.000 0.193 203 E C -0.084 176.504 176.600 -0.020 0.000 1.049 203 E CA 0.185 56.571 56.400 -0.024 0.000 0.870 203 E CB 0.096 29.780 29.700 -0.026 0.000 0.944 203 E HN 0.020 nan 8.360 nan 0.000 0.492 204 V N 2.107 122.008 119.914 -0.022 0.000 2.349 204 V HA 0.304 4.464 4.120 0.067 0.000 0.284 204 V C -0.636 175.457 176.094 -0.002 0.000 1.014 204 V CA -0.910 61.381 62.300 -0.015 0.000 0.826 204 V CB 1.079 32.887 31.823 -0.026 0.000 1.009 204 V HN 0.131 nan 8.190 nan 0.000 0.431 205 N N 5.305 124.011 118.700 0.011 0.000 2.432 205 N HA 0.661 5.442 4.740 0.067 0.000 0.292 205 N C -2.961 172.573 175.510 0.039 0.000 1.193 205 N CA -1.685 51.377 53.050 0.020 0.000 0.878 205 N CB 1.432 39.932 38.487 0.021 0.000 1.252 205 N HN 0.314 nan 8.380 nan 0.000 0.520 206 P HA 0.041 nan 4.420 nan 0.000 0.275 206 P C -1.446 175.907 177.300 0.088 0.000 1.227 206 P CA 0.034 63.163 63.100 0.049 0.000 0.781 206 P CB 0.264 31.974 31.700 0.017 0.000 0.906 207 Y N 3.322 123.601 120.300 -0.035 0.000 2.342 207 Y HA 0.535 5.120 4.550 0.060 0.000 0.334 207 Y C -0.979 174.892 175.900 -0.048 0.000 1.067 207 Y CA -0.920 57.154 58.100 -0.042 0.000 1.128 207 Y CB 1.264 39.691 38.460 -0.055 0.000 1.200 207 Y HN 0.171 nan 8.280 nan 0.000 0.464 208 V N 6.941 126.425 119.914 -0.717 0.000 2.409 208 V HA 0.387 4.547 4.120 0.067 0.000 0.290 208 V C -0.529 175.034 176.094 -0.884 0.000 1.017 208 V CA -0.420 61.520 62.300 -0.599 0.000 0.841 208 V CB 1.066 32.726 31.823 -0.272 0.000 1.003 208 V HN 0.944 nan 8.190 nan 0.000 0.426 209 S N 8.264 123.507 115.700 -0.762 0.000 2.552 209 S HA 0.259 4.769 4.470 0.067 0.000 0.289 209 S C -0.972 173.496 174.600 -0.219 0.000 1.304 209 S CA -0.263 57.673 58.200 -0.439 0.000 1.063 209 S CB 1.097 64.208 63.200 -0.149 0.000 0.848 209 S HN 0.855 nan 8.310 nan 0.000 0.499 210 P HA 0.022 nan 4.420 nan 0.000 0.237 210 P C 0.097 177.390 177.300 -0.011 0.000 1.178 210 P CA 0.246 63.314 63.100 -0.054 0.000 0.766 210 P CB 0.021 31.710 31.700 -0.018 0.000 0.876 211 S N 0.326 116.034 115.700 0.013 0.000 2.411 211 S HA 0.237 4.748 4.470 0.067 0.000 0.294 211 S C 1.297 175.944 174.600 0.079 0.000 1.115 211 S CA -0.686 57.555 58.200 0.069 0.000 1.071 211 S CB -0.168 63.106 63.200 0.123 0.000 0.967 211 S HN -0.096 nan 8.310 nan 0.000 0.488 212 L N 4.751 126.023 121.223 0.081 0.000 2.127 212 L HA -0.073 4.307 4.340 0.067 0.000 0.211 212 L C 2.117 179.068 176.870 0.135 0.000 1.089 212 L CA 1.474 56.364 54.840 0.083 0.000 0.757 212 L CB -0.685 41.417 42.059 0.071 0.000 0.899 212 L HN 0.744 nan 8.230 nan 0.000 0.434 213 F N 0.864 120.845 119.950 0.051 0.000 2.069 213 F HA -0.230 4.340 4.527 0.072 0.000 0.298 213 F C 2.346 178.229 175.800 0.138 0.000 1.113 213 F CA 1.763 59.808 58.000 0.075 0.000 1.214 213 F CB -0.287 38.737 39.000 0.041 0.000 0.978 213 F HN -0.262 nan 8.300 nan 0.000 0.474 214 V N 1.470 121.478 119.914 0.158 0.000 2.252 214 V HA -0.384 3.776 4.120 0.067 0.000 0.249 214 V C 2.500 178.688 176.094 0.157 0.000 1.056 214 V CA 2.544 64.943 62.300 0.165 0.000 1.022 214 V CB -0.845 31.072 31.823 0.158 0.000 0.641 214 V HN 0.345 nan 8.190 nan 0.000 0.445 215 R N 0.084 120.626 120.500 0.069 0.000 2.127 215 R HA -0.132 4.248 4.340 0.067 0.000 0.238 215 R C 2.386 178.733 176.300 0.079 0.000 1.134 215 R CA 1.721 57.856 56.100 0.058 0.000 0.975 215 R CB -0.449 29.858 30.300 0.013 0.000 0.865 215 R HN 0.552 nan 8.270 nan 0.000 0.447 216 S N 0.544 116.257 115.700 0.020 0.000 2.425 216 S HA 0.048 4.558 4.470 0.067 0.000 0.225 216 S C 1.972 176.576 174.600 0.007 0.000 1.024 216 S CA 0.710 58.918 58.200 0.013 0.000 0.951 216 S CB 0.270 63.465 63.200 -0.009 0.000 0.796 216 S HN 0.412 nan 8.310 nan 0.000 0.498 217 A N 0.624 123.341 122.820 -0.171 0.000 2.066 217 A HA 0.277 4.637 4.320 0.067 0.000 0.218 217 A C 0.350 177.750 177.584 -0.307 0.000 1.157 217 A CA 0.566 52.413 52.037 -0.316 0.000 0.670 217 A CB -0.306 18.359 19.000 -0.559 0.000 0.804 217 A HN 0.366 nan 8.150 nan 0.000 0.453 218 F N 0.395 120.368 119.950 0.038 0.000 2.422 218 F HA 0.417 4.979 4.527 0.059 0.000 0.333 218 F C 1.215 177.136 175.800 0.203 0.000 1.095 218 F CA -0.365 57.696 58.000 0.102 0.000 1.038 218 F CB 1.369 40.407 39.000 0.064 0.000 1.156 218 F HN 0.096 nan 8.300 nan 0.000 0.483 219 S N 3.354 119.237 115.700 0.305 0.000 2.589 219 S HA 0.196 4.706 4.470 0.067 0.000 0.265 219 S C -1.638 172.926 174.600 -0.060 0.000 1.342 219 S CA -0.961 57.261 58.200 0.035 0.000 1.005 219 S CB 0.799 63.914 63.200 -0.141 0.000 0.909 219 S HN 0.505 nan 8.310 nan 0.000 0.555 220 P HA 0.016 nan 4.420 nan 0.000 0.234 220 P C 0.997 178.278 177.300 -0.032 0.000 1.167 220 P CA 1.031 64.061 63.100 -0.117 0.000 0.763 220 P CB -0.478 31.125 31.700 -0.161 0.000 0.835 221 T N -4.432 110.123 114.554 0.001 0.000 3.054 221 T HA 0.432 4.822 4.350 0.067 0.000 0.255 221 T C 0.966 175.754 174.700 0.147 0.000 1.035 221 T CA -0.190 61.976 62.100 0.110 0.000 0.941 221 T CB -0.477 68.523 68.868 0.221 0.000 1.026 221 T HN 0.077 nan 8.240 nan 0.000 0.533 222 A N 1.809 124.719 122.820 0.149 0.000 2.580 222 A HA 0.379 4.739 4.320 0.067 0.000 0.244 222 A C 0.591 178.241 177.584 0.109 0.000 1.045 222 A CA -0.095 52.044 52.037 0.170 0.000 0.761 222 A CB -0.259 18.879 19.000 0.230 0.000 0.962 222 A HN 0.439 nan 8.150 nan 0.000 0.512 223 S N 3.905 119.664 115.700 0.098 0.000 2.416 223 S HA 0.347 4.857 4.470 0.067 0.000 0.302 223 S C -0.017 174.597 174.600 0.024 0.000 1.120 223 S CA -0.098 58.141 58.200 0.065 0.000 1.067 223 S CB -0.116 63.125 63.200 0.068 0.000 1.057 223 S HN 0.581 nan 8.310 nan 0.000 0.518 224 M N 5.268 124.886 119.600 0.029 0.000 2.060 224 M HA 0.432 4.952 4.480 0.067 0.000 0.342 224 M C -1.009 175.351 176.300 0.100 0.000 1.031 224 M CA 0.011 55.339 55.300 0.046 0.000 0.981 224 M CB -0.154 32.481 32.600 0.059 0.000 1.376 224 M HN 0.377 nan 8.290 nan 0.000 0.397 225 L N 1.685 122.934 121.223 0.044 0.000 2.388 225 L HA 0.614 4.994 4.340 0.067 0.000 0.264 225 L C -0.252 176.617 176.870 -0.002 0.000 0.998 225 L CA -0.798 54.067 54.840 0.042 0.000 0.817 225 L CB 3.075 45.145 42.059 0.017 0.000 1.338 225 L HN 0.516 nan 8.230 nan 0.000 0.414 226 K N 2.409 122.829 120.400 0.032 0.000 2.235 226 K HA 0.669 5.029 4.320 0.067 0.000 0.266 226 K C -1.259 175.337 176.600 -0.007 0.000 0.980 226 K CA -0.330 55.957 56.287 -0.000 0.000 0.849 226 K CB 1.185 33.719 32.500 0.056 0.000 1.098 226 K HN 0.443 nan 8.250 nan 0.000 0.445 227 I N 3.266 123.821 120.570 -0.025 0.000 2.406 227 I HA 0.173 4.383 4.170 0.067 0.000 0.290 227 I C -0.423 175.684 176.117 -0.017 0.000 0.999 227 I CA -1.063 60.225 61.300 -0.020 0.000 1.124 227 I CB 1.749 39.735 38.000 -0.023 0.000 1.289 227 I HN 0.513 nan 8.210 nan 0.000 0.441 228 D N 5.067 125.459 120.400 -0.013 0.000 2.450 228 D HA 0.131 4.811 4.640 0.067 0.000 0.247 228 D C 0.580 176.873 176.300 -0.011 0.000 1.162 228 D CA 0.261 54.255 54.000 -0.010 0.000 0.879 228 D CB 1.738 42.534 40.800 -0.008 0.000 1.163 228 D HN 0.704 nan 8.370 nan 0.000 0.472 229 A N 2.848 125.662 122.820 -0.010 0.000 2.382 229 A HA -0.050 4.310 4.320 0.067 0.000 0.228 229 A C 1.351 178.931 177.584 -0.007 0.000 1.217 229 A CA -0.251 51.780 52.037 -0.010 0.000 0.923 229 A CB 0.135 19.128 19.000 -0.012 0.000 0.979 229 A HN 0.456 nan 8.150 nan 0.000 0.515 230 E N 1.155 121.352 120.200 -0.005 0.000 2.485 230 E HA -0.029 4.361 4.350 0.067 0.000 0.194 230 E C -0.856 175.742 176.600 -0.003 0.000 1.098 230 E CA 0.375 56.773 56.400 -0.004 0.000 0.878 230 E CB -0.426 29.272 29.700 -0.003 0.000 0.939 230 E HN 0.622 nan 8.360 nan 0.000 0.503 231 E N -0.018 120.180 120.200 -0.004 0.000 2.923 231 E HA 0.233 4.623 4.350 0.067 0.000 0.266 231 E C 0.551 177.149 176.600 -0.003 0.000 1.157 231 E CA 0.352 56.750 56.400 -0.003 0.000 0.795 231 E CB 1.109 30.807 29.700 -0.003 0.000 1.454 231 E HN 0.199 nan 8.360 nan 0.000 0.386 232 E N 1.590 121.788 120.200 -0.004 0.000 2.114 232 E HA -0.331 4.059 4.350 0.067 0.000 0.199 232 E C 1.659 178.256 176.600 -0.005 0.000 1.008 232 E CA 2.420 58.817 56.400 -0.005 0.000 0.810 232 E CB -1.170 28.527 29.700 -0.006 0.000 0.739 232 E HN 0.647 nan 8.360 nan 0.000 0.456 233 D N -0.062 120.337 120.400 -0.003 0.000 2.219 233 D HA -0.046 4.635 4.640 0.067 0.000 0.205 233 D C 2.134 178.436 176.300 0.003 0.000 0.970 233 D CA 1.747 55.746 54.000 -0.001 0.000 0.851 233 D CB -0.305 40.494 40.800 -0.001 0.000 0.943 233 D HN 0.380 nan 8.370 nan 0.000 0.488 234 K N -0.650 119.752 120.400 0.003 0.000 2.168 234 K HA 0.189 4.549 4.320 0.067 0.000 0.201 234 K C 1.919 178.525 176.600 0.009 0.000 1.049 234 K CA 0.316 56.607 56.287 0.007 0.000 0.974 234 K CB -0.410 32.092 32.500 0.003 0.000 0.792 234 K HN 0.271 nan 8.250 nan 0.000 0.463 235 L N 1.528 122.753 121.223 0.003 0.000 1.989 235 L HA -0.158 4.222 4.340 0.067 0.000 0.211 235 L C 1.994 178.867 176.870 0.005 0.000 1.071 235 L CA 2.049 56.890 54.840 0.001 0.000 0.749 235 L CB -0.695 41.361 42.059 -0.005 0.000 0.890 235 L HN 0.267 nan 8.230 nan 0.000 0.431 236 E N -0.219 119.982 120.200 0.001 0.000 2.097 236 E HA -0.300 4.090 4.350 0.067 0.000 0.196 236 E C 2.182 178.787 176.600 0.009 0.000 1.000 236 E CA 1.720 58.119 56.400 -0.003 0.000 0.804 236 E CB -0.272 29.423 29.700 -0.008 0.000 0.740 236 E HN 0.656 nan 8.360 nan 0.000 0.454 237 E N -0.123 120.089 120.200 0.020 0.000 2.110 237 E HA -0.197 4.193 4.350 0.067 0.000 0.193 237 E C 2.066 178.720 176.600 0.089 0.000 0.988 237 E CA 1.242 57.667 56.400 0.041 0.000 0.804 237 E CB -0.144 29.582 29.700 0.043 0.000 0.745 237 E HN 0.354 nan 8.360 nan 0.000 0.458 238 I N 0.808 121.431 120.570 0.087 0.000 2.286 238 I HA -0.261 3.949 4.170 0.067 0.000 0.245 238 I C 2.484 178.668 176.117 0.112 0.000 1.104 238 I CA 0.635 62.013 61.300 0.129 0.000 1.397 238 I CB -0.161 37.863 38.000 0.041 0.000 1.072 238 I HN 0.152 nan 8.210 nan 0.000 0.417 239 L N 0.730 121.982 121.223 0.049 0.000 2.012 239 L HA -0.234 4.146 4.340 0.067 0.000 0.210 239 L C 2.829 179.708 176.870 0.014 0.000 1.073 239 L CA 1.879 56.733 54.840 0.023 0.000 0.748 239 L CB -0.621 41.435 42.059 -0.006 0.000 0.891 239 L HN 0.338 nan 8.230 nan 0.000 0.431 240 R N -0.879 119.625 120.500 0.005 0.000 2.093 240 R HA -0.056 4.324 4.340 0.067 0.000 0.224 240 R C 1.361 177.635 176.300 -0.042 0.000 1.101 240 R CA 1.391 57.479 56.100 -0.020 0.000 0.979 240 R CB -0.365 29.921 30.300 -0.024 0.000 0.877 240 R HN 0.202 nan 8.270 nan 0.000 0.441 241 D N -0.385 119.985 120.400 -0.051 0.000 2.305 241 D HA 0.010 4.690 4.640 0.067 0.000 0.206 241 D C 1.365 177.431 176.300 -0.389 0.000 0.974 241 D CA 0.876 54.750 54.000 -0.210 0.000 0.871 241 D CB 0.171 40.828 40.800 -0.238 0.000 0.947 241 D HN 0.407 nan 8.370 nan 0.000 0.516 242 H N -0.892 118.181 119.070 0.004 0.000 2.179 242 H HA 0.195 4.790 4.556 0.066 0.000 0.246 242 H C 2.163 177.496 175.328 0.008 0.000 0.904 242 H CA 0.192 56.248 56.048 0.013 0.000 1.113 242 H CB 0.313 30.084 29.762 0.016 0.000 1.396 242 H HN -0.131 nan 8.280 nan 0.000 0.484 243 V N 1.342 121.329 119.914 0.121 0.000 2.343 243 V HA -0.219 3.941 4.120 0.067 0.000 0.247 243 V C 2.431 178.535 176.094 0.017 0.000 1.051 243 V CA 1.971 64.303 62.300 0.053 0.000 1.036 243 V CB -0.511 31.329 31.823 0.029 0.000 0.654 243 V HN 0.290 nan 8.190 nan 0.000 0.451 244 S N -0.152 115.550 115.700 0.004 0.000 2.345 244 S HA -0.089 4.421 4.470 0.067 0.000 0.220 244 S C 0.040 174.629 174.600 -0.018 0.000 1.031 244 S CA 1.828 60.020 58.200 -0.014 0.000 0.996 244 S CB -1.271 61.914 63.200 -0.025 0.000 0.882 244 S HN 0.482 nan 8.310 nan 0.000 0.445 245 P HA -0.077 nan 4.420 nan 0.000 0.215 245 P C 1.473 178.749 177.300 -0.041 0.000 1.157 245 P CA 1.553 64.641 63.100 -0.020 0.000 0.874 245 P CB -0.168 31.520 31.700 -0.019 0.000 0.790 246 A N 0.042 122.834 122.820 -0.047 0.000 1.892 246 A HA -0.205 4.155 4.320 0.067 0.000 0.218 246 A C 2.366 179.809 177.584 -0.235 0.000 1.188 246 A CA 2.588 54.518 52.037 -0.179 0.000 0.631 246 A CB -1.684 17.291 19.000 -0.042 0.000 0.822 246 A HN 0.215 nan 8.150 nan 0.000 0.447 247 A N -0.525 122.248 122.820 -0.078 0.000 1.898 247 A HA -0.130 4.230 4.320 0.067 0.000 0.216 247 A C 2.119 179.726 177.584 0.039 0.000 1.181 247 A CA 1.690 53.727 52.037 0.000 0.000 0.620 247 A CB -0.411 18.609 19.000 0.034 0.000 0.819 247 A HN 0.536 nan 8.150 nan 0.000 0.442 248 K N -0.226 120.177 120.400 0.005 0.000 2.057 248 K HA -0.159 4.201 4.320 0.067 0.000 0.207 248 K C 1.912 178.516 176.600 0.007 0.000 1.049 248 K CA 1.591 57.886 56.287 0.013 0.000 0.931 248 K CB -0.197 32.305 32.500 0.003 0.000 0.714 248 K HN 0.637 nan 8.250 nan 0.000 0.440 249 E N 0.539 120.718 120.200 -0.036 0.000 2.072 249 E HA -0.129 4.261 4.350 0.067 0.000 0.191 249 E C 2.123 178.738 176.600 0.025 0.000 0.985 249 E CA 0.960 57.355 56.400 -0.008 0.000 0.801 249 E CB -0.025 29.673 29.700 -0.003 0.000 0.750 249 E HN 0.015 nan 8.360 nan 0.000 0.452 250 V N 1.736 121.617 119.914 -0.054 0.000 2.287 250 V HA -0.262 3.898 4.120 0.067 0.000 0.248 250 V C 2.375 178.613 176.094 0.240 0.000 1.053 250 V CA 1.563 63.935 62.300 0.119 0.000 1.027 250 V CB -0.471 31.414 31.823 0.104 0.000 0.646 250 V HN 0.232 nan 8.190 nan 0.000 0.447 251 L N 0.246 121.592 121.223 0.206 0.000 2.042 251 L HA -0.162 4.218 4.340 0.067 0.000 0.210 251 L C 2.347 179.234 176.870 0.028 0.000 1.076 251 L CA 2.066 56.888 54.840 -0.030 0.000 0.749 251 L CB -0.781 41.197 42.059 -0.134 0.000 0.893 251 L HN 0.279 nan 8.230 nan 0.000 0.432 252 E N -0.650 119.577 120.200 0.045 0.000 2.085 252 E HA -0.201 4.189 4.350 0.067 0.000 0.194 252 E C 2.306 178.940 176.600 0.056 0.000 0.994 252 E CA 1.657 58.079 56.400 0.038 0.000 0.801 252 E CB -0.638 29.085 29.700 0.040 0.000 0.743 252 E HN 0.444 nan 8.360 nan 0.000 0.453 253 V N -0.807 119.170 119.914 0.106 0.000 2.548 253 V HA -0.120 4.040 4.120 0.067 0.000 0.249 253 V C 1.914 178.080 176.094 0.119 0.000 1.055 253 V CA 1.717 64.079 62.300 0.103 0.000 1.065 253 V CB -0.505 31.388 31.823 0.116 0.000 0.681 253 V HN 0.493 nan 8.190 nan 0.000 0.462 254 W N 0.691 121.974 121.300 -0.028 0.000 2.355 254 W HA -0.091 4.612 4.660 0.073 0.000 0.309 254 W C 2.130 178.591 176.519 -0.097 0.000 1.206 254 W CA 2.418 59.724 57.345 -0.065 0.000 1.284 254 W CB -0.356 29.044 29.460 -0.101 0.000 1.145 254 W HN 0.255 nan 8.180 nan 0.000 0.502 255 L N 0.109 121.275 121.223 -0.096 0.000 2.046 255 L HA -0.203 4.177 4.340 0.067 0.000 0.208 255 L C 2.590 179.340 176.870 -0.199 0.000 1.077 255 L CA 1.424 56.129 54.840 -0.225 0.000 0.747 255 L CB -0.834 41.164 42.059 -0.101 0.000 0.896 255 L HN -0.073 nan 8.230 nan 0.000 0.432 256 E N -0.029 120.107 120.200 -0.107 0.000 2.076 256 E HA -0.058 4.332 4.350 0.067 0.000 0.190 256 E C 2.202 178.750 176.600 -0.087 0.000 0.979 256 E CA 0.867 57.218 56.400 -0.082 0.000 0.807 256 E CB 0.088 29.765 29.700 -0.040 0.000 0.761 256 E HN 0.417 nan 8.360 nan 0.000 0.454 257 R N -0.740 119.718 120.500 -0.069 0.000 2.307 257 R HA 0.216 4.596 4.340 0.067 0.000 0.200 257 R C 1.915 178.219 176.300 0.007 0.000 0.893 257 R CA 0.252 56.335 56.100 -0.027 0.000 1.042 257 R CB -0.011 30.294 30.300 0.007 0.000 1.059 257 R HN 0.177 nan 8.270 nan 0.000 0.530 258 C N -0.520 118.693 119.300 -0.145 0.000 2.406 258 C HA 0.211 4.711 4.460 0.067 0.000 0.343 258 C C 2.583 177.339 174.990 -0.391 0.000 1.397 258 C CA -0.182 58.684 59.018 -0.253 0.000 2.069 258 C CB -0.270 27.239 27.740 -0.384 0.000 2.374 258 C HN 0.055 nan 8.230 nan 0.000 0.545 259 V N 1.449 120.997 119.914 -0.611 0.000 2.407 259 V HA -0.060 4.100 4.120 0.067 0.000 0.245 259 V C 1.481 177.393 176.094 -0.303 0.000 1.041 259 V CA 1.411 63.369 62.300 -0.570 0.000 1.040 259 V CB -0.518 30.821 31.823 -0.806 0.000 0.671 259 V HN 0.493 nan 8.190 nan 0.000 0.455 267 V N 3.684 123.610 119.914 0.021 0.000 3.096 267 V HA 0.912 5.072 4.120 0.067 0.000 0.319 267 V C -0.522 175.590 176.094 0.030 0.000 1.082 267 V CA -0.803 61.510 62.300 0.022 0.000 1.022 267 V CB 1.965 33.798 31.823 0.017 0.000 1.103 267 V HN 0.380 nan 8.190 nan 0.000 0.455 268 V N 2.168 122.100 119.914 0.030 0.000 2.384 268 V HA 0.669 4.829 4.120 0.067 0.000 0.287 268 V C 0.876 176.987 176.094 0.027 0.000 1.020 268 V CA -0.384 61.936 62.300 0.035 0.000 0.850 268 V CB 0.786 32.633 31.823 0.040 0.000 0.987 268 V HN 1.278 nan 8.190 nan 0.000 0.436 269 G N 2.468 111.283 108.800 0.026 0.000 2.616 269 G HA2 0.289 4.289 3.960 0.067 0.000 0.268 269 G HA3 0.289 4.289 3.960 0.067 0.000 0.268 269 G C 0.584 175.496 174.900 0.020 0.000 1.213 269 G CA -0.134 44.978 45.100 0.021 0.000 0.926 269 G HN 0.736 nan 8.290 nan 0.000 0.523 270 E N -0.510 119.700 120.200 0.017 0.000 2.204 270 E HA -0.070 4.320 4.350 0.067 0.000 0.194 270 E C 2.310 178.920 176.600 0.016 0.000 0.989 270 E CA 0.950 57.360 56.400 0.016 0.000 0.824 270 E CB 0.149 29.857 29.700 0.013 0.000 0.756 270 E HN 0.525 nan 8.360 nan 0.000 0.477 271 E N 0.073 120.283 120.200 0.016 0.000 2.072 271 E HA -0.160 4.230 4.350 0.067 0.000 0.190 271 E C 1.919 178.529 176.600 0.017 0.000 0.982 271 E CA 0.758 57.167 56.400 0.015 0.000 0.803 271 E CB -0.192 29.517 29.700 0.014 0.000 0.755 271 E HN 0.426 nan 8.360 nan 0.000 0.453 272 E N 0.927 121.138 120.200 0.019 0.000 2.150 272 E HA -0.126 4.264 4.350 0.067 0.000 0.193 272 E C 2.149 178.762 176.600 0.021 0.000 0.985 272 E CA 0.448 56.860 56.400 0.020 0.000 0.814 272 E CB 0.141 29.856 29.700 0.025 0.000 0.752 272 E HN 0.066 nan 8.360 nan 0.000 0.466 273 R N -0.310 120.204 120.500 0.023 0.000 2.091 273 R HA -0.123 4.257 4.340 0.067 0.000 0.238 273 R C 2.365 178.679 176.300 0.024 0.000 1.136 273 R CA 1.857 57.971 56.100 0.024 0.000 0.959 273 R CB -0.108 30.206 30.300 0.023 0.000 0.856 273 R HN 0.258 nan 8.270 nan 0.000 0.437 274 M N -0.329 119.284 119.600 0.021 0.000 2.200 274 M HA -0.113 4.407 4.480 0.067 0.000 0.265 274 M C 2.233 178.546 176.300 0.021 0.000 1.066 274 M CA 1.325 56.637 55.300 0.020 0.000 1.127 274 M CB -0.210 32.401 32.600 0.017 0.000 1.379 274 M HN 0.168 nan 8.290 nan 0.000 0.420 275 E N 1.547 121.758 120.200 0.019 0.000 2.033 275 E HA -0.234 4.156 4.350 0.067 0.000 0.199 275 E C 1.951 178.563 176.600 0.019 0.000 1.011 275 E CA 1.559 57.969 56.400 0.018 0.000 0.815 275 E CB -0.206 29.501 29.700 0.012 0.000 0.755 275 E HN 0.480 nan 8.360 nan 0.000 0.451 276 L N 0.457 121.691 121.223 0.018 0.000 2.081 276 L HA -0.220 4.160 4.340 0.067 0.000 0.212 276 L C 2.526 179.415 176.870 0.032 0.000 1.080 276 L CA 1.654 56.505 54.840 0.019 0.000 0.754 276 L CB -0.357 41.716 42.059 0.023 0.000 0.893 276 L HN 0.241 nan 8.230 nan 0.000 0.433 277 E N -0.733 119.488 120.200 0.035 0.000 2.158 277 E HA -0.177 4.213 4.350 0.067 0.000 0.191 277 E C 2.251 178.879 176.600 0.046 0.000 0.982 277 E CA 0.388 56.813 56.400 0.042 0.000 0.823 277 E CB 0.029 29.750 29.700 0.035 0.000 0.766 277 E HN 0.313 nan 8.360 nan 0.000 0.468 278 R N 1.190 121.715 120.500 0.041 0.000 2.066 278 R HA -0.087 4.293 4.340 0.067 0.000 0.232 278 R C 2.392 178.731 176.300 0.065 0.000 1.131 278 R CA 1.202 57.328 56.100 0.044 0.000 0.955 278 R CB -0.010 30.311 30.300 0.036 0.000 0.851 278 R HN -0.015 nan 8.270 nan 0.000 0.432 279 R N 0.221 120.759 120.500 0.063 0.000 2.081 279 R HA -0.136 4.244 4.340 0.067 0.000 0.235 279 R C 1.349 177.726 176.300 0.127 0.000 1.131 279 R CA 2.064 58.215 56.100 0.083 0.000 0.960 279 R CB -0.139 30.183 30.300 0.035 0.000 0.856 279 R HN 0.273 nan 8.270 nan 0.000 0.436 280 D N 0.182 120.641 120.400 0.099 0.000 2.117 280 D HA -0.152 4.528 4.640 0.067 0.000 0.198 280 D C 1.708 178.117 176.300 0.183 0.000 0.982 280 D CA 1.141 55.222 54.000 0.135 0.000 0.828 280 D CB -0.081 40.776 40.800 0.095 0.000 0.967 280 D HN 0.195 nan 8.370 nan 0.000 0.464 281 K N 0.515 120.988 120.400 0.121 0.000 2.097 281 K HA -0.064 4.296 4.320 0.067 0.000 0.206 281 K C 2.171 178.823 176.600 0.087 0.000 1.049 281 K CA 0.994 57.335 56.287 0.090 0.000 0.933 281 K CB 0.085 32.616 32.500 0.051 0.000 0.717 281 K HN -0.134 nan 8.250 nan 0.000 0.442 282 S N 0.156 115.924 115.700 0.113 0.000 2.356 282 S HA -0.138 4.372 4.470 0.067 0.000 0.223 282 S C 1.504 176.172 174.600 0.114 0.000 1.032 282 S CA 1.318 59.567 58.200 0.083 0.000 1.005 282 S CB -0.393 62.895 63.200 0.147 0.000 0.867 282 S HN 0.431 nan 8.310 nan 0.000 0.449 283 F N 2.427 122.487 119.950 0.184 0.000 2.171 283 F HA -0.083 4.496 4.527 0.087 0.000 0.300 283 F C 2.237 178.177 175.800 0.233 0.000 1.090 283 F CA 1.344 59.580 58.000 0.394 0.000 1.293 283 F CB -0.075 39.093 39.000 0.279 0.000 1.013 283 F HN 0.020 nan 8.300 nan 0.000 0.486 284 R N -0.225 120.420 120.500 0.242 0.000 2.055 284 R HA -0.065 4.316 4.340 0.067 0.000 0.226 284 R C 2.430 178.653 176.300 -0.129 0.000 1.135 284 R CA 1.153 57.305 56.100 0.086 0.000 0.959 284 R CB -0.548 29.842 30.300 0.150 0.000 0.854 284 R HN 0.230 nan 8.270 nan 0.000 0.431 285 R N 1.440 121.871 120.500 -0.115 0.000 2.148 285 R HA -0.175 4.205 4.340 0.067 0.000 0.230 285 R C 2.060 178.197 176.300 -0.270 0.000 1.120 285 R CA 1.744 57.734 56.100 -0.183 0.000 0.902 285 R CB -0.136 30.082 30.300 -0.137 0.000 0.839 285 R HN -0.024 nan 8.270 nan 0.000 0.431 286 K N 0.116 120.295 120.400 -0.368 0.000 2.242 286 K HA -0.133 4.228 4.320 0.067 0.000 0.206 286 K C 1.948 178.299 176.600 -0.416 0.000 1.045 286 K CA 1.694 57.651 56.287 -0.549 0.000 0.930 286 K CB -0.094 31.674 32.500 -1.221 0.000 0.726 286 K HN 0.239 nan 8.250 nan 0.000 0.462 287 S N 0.302 115.803 115.700 -0.331 0.000 2.501 287 S HA 0.033 4.543 4.470 0.067 0.000 0.220 287 S C 1.797 176.281 174.600 -0.193 0.000 0.997 287 S CA 0.518 58.594 58.200 -0.206 0.000 0.919 287 S CB 0.133 63.192 63.200 -0.235 0.000 0.778 287 S HN 0.457 nan 8.310 nan 0.000 0.523 288 I N -2.370 118.028 120.570 -0.287 0.000 4.471 288 I HA 0.365 4.576 4.170 0.067 0.000 0.326 288 I C 1.701 177.656 176.117 -0.271 0.000 1.300 288 I CA -0.004 61.094 61.300 -0.336 0.000 1.237 288 I CB -0.094 37.530 38.000 -0.627 0.000 1.195 288 I HN -0.077 nan 8.210 nan 0.000 0.427 289 E N 2.264 122.320 120.200 -0.239 0.000 2.033 289 E HA -0.249 4.141 4.350 0.067 0.000 0.199 289 E C 1.371 177.887 176.600 -0.140 0.000 1.011 289 E CA 2.370 58.656 56.400 -0.191 0.000 0.815 289 E CB -0.063 29.532 29.700 -0.176 0.000 0.755 289 E HN 0.525 nan 8.360 nan 0.000 0.451 290 D N 0.377 120.712 120.400 -0.108 0.000 2.117 290 D HA -0.127 4.553 4.640 0.067 0.000 0.198 290 D C 1.582 177.866 176.300 -0.026 0.000 0.982 290 D CA 0.824 54.790 54.000 -0.058 0.000 0.828 290 D CB -0.331 40.446 40.800 -0.039 0.000 0.967 290 D HN 0.128 nan 8.370 nan 0.000 0.464 291 D N 0.318 120.701 120.400 -0.028 0.000 2.084 291 D HA -0.098 4.582 4.640 0.067 0.000 0.194 291 D C 2.366 178.669 176.300 0.006 0.000 0.990 291 D CA 0.516 54.544 54.000 0.048 0.000 0.826 291 D CB -0.281 40.559 40.800 0.068 0.000 0.971 291 D HN 0.220 nan 8.370 nan 0.000 0.453 292 L N 0.681 121.759 121.223 -0.241 0.000 2.131 292 L HA -0.154 4.226 4.340 0.067 0.000 0.210 292 L C 1.797 178.564 176.870 -0.171 0.000 1.092 292 L CA 1.031 55.594 54.840 -0.462 0.000 0.759 292 L CB -0.125 41.642 42.059 -0.487 0.000 0.903 292 L HN -0.062 nan 8.230 nan 0.000 0.435 293 D N -1.264 119.085 120.400 -0.084 0.000 2.338 293 D HA 0.012 4.692 4.640 0.067 0.000 0.208 293 D C 1.957 178.270 176.300 0.022 0.000 0.997 293 D CA 0.579 54.561 54.000 -0.030 0.000 0.880 293 D CB 0.711 41.480 40.800 -0.052 0.000 0.980 293 D HN 0.124 nan 8.370 nan 0.000 0.509 294 L N 0.330 121.574 121.223 0.036 0.000 2.433 294 L HA 0.185 4.565 4.340 0.067 0.000 0.200 294 L C 2.184 179.104 176.870 0.084 0.000 1.059 294 L CA 0.888 55.756 54.840 0.046 0.000 0.835 294 L CB -0.805 41.267 42.059 0.022 0.000 1.076 294 L HN -0.131 nan 8.230 nan 0.000 0.481 295 Q N -1.230 118.646 119.800 0.127 0.000 2.137 295 Q HA -0.080 4.301 4.340 0.067 0.000 0.198 295 Q C 2.272 178.399 176.000 0.212 0.000 0.960 295 Q CA 1.360 57.251 55.803 0.147 0.000 0.847 295 Q CB 0.003 28.845 28.738 0.173 0.000 0.915 295 Q HN 0.326 nan 8.270 nan 0.000 0.448 296 F N 0.778 120.786 119.950 0.097 0.000 2.075 296 F HA -0.155 4.372 4.527 0.000 0.000 0.297 296 F C -0.668 175.243 175.800 0.185 0.000 1.113 296 F CA 1.003 59.148 58.000 0.242 0.000 1.218 296 F CB -0.876 38.282 39.000 0.265 0.000 0.984 296 F HN 0.134 nan 8.300 nan 0.000 0.472 297 P HA -0.205 nan 4.420 nan 0.000 0.218 297 P C 1.359 178.704 177.300 0.076 0.000 1.148 297 P CA 1.487 64.685 63.100 0.163 0.000 0.822 297 P CB -0.208 31.560 31.700 0.112 0.000 0.784 298 R N -0.353 120.167 120.500 0.033 0.000 2.061 298 R HA -0.068 4.312 4.340 0.067 0.000 0.230 298 R C 2.125 178.348 176.300 -0.127 0.000 1.140 298 R CA 1.779 57.858 56.100 -0.035 0.000 0.940 298 R CB -0.851 29.426 30.300 -0.038 0.000 0.839 298 R HN 0.145 nan 8.270 nan 0.000 0.429 299 M N -0.459 118.979 119.600 -0.270 0.000 2.080 299 M HA -0.151 4.369 4.480 0.067 0.000 0.260 299 M C 1.410 177.336 176.300 -0.623 0.000 1.068 299 M CA 1.908 56.838 55.300 -0.617 0.000 1.109 299 M CB -0.128 31.793 32.600 -1.132 0.000 1.342 299 M HN 0.131 nan 8.290 nan 0.000 0.405 300 F N -0.179 119.735 119.950 -0.061 0.000 2.653 300 F HA 0.393 4.945 4.527 0.042 0.000 0.304 300 F C 1.297 177.107 175.800 0.016 0.000 1.092 300 F CA -0.027 57.961 58.000 -0.020 0.000 1.279 300 F CB -0.035 38.956 39.000 -0.015 0.000 1.044 300 F HN 0.286 nan 8.300 nan 0.000 0.564 301 G N 1.169 110.039 108.800 0.117 0.000 2.860 301 G HA2 -0.327 3.673 3.960 0.067 0.000 0.553 301 G HA3 -0.327 3.673 3.960 0.067 0.000 0.553 301 G C 0.257 175.226 174.900 0.115 0.000 1.439 301 G CA 0.092 45.248 45.100 0.093 0.000 0.879 301 G HN 0.278 nan 8.290 nan 0.000 0.545 302 E N -0.351 119.897 120.200 0.079 0.000 2.170 302 E HA 0.104 4.494 4.350 0.067 0.000 0.191 302 E C 2.306 178.944 176.600 0.064 0.000 0.981 302 E CA 1.786 58.228 56.400 0.071 0.000 0.830 302 E CB -0.033 29.694 29.700 0.046 0.000 0.775 302 E HN 0.580 nan 8.360 nan 0.000 0.470 303 E N -0.561 119.673 120.200 0.058 0.000 2.077 303 E HA -0.136 4.254 4.350 0.067 0.000 0.193 303 E C 1.996 178.620 176.600 0.039 0.000 0.989 303 E CA 1.293 57.719 56.400 0.042 0.000 0.800 303 E CB -0.107 29.618 29.700 0.041 0.000 0.746 303 E HN 0.102 nan 8.360 nan 0.000 0.452 304 V N 0.342 120.297 119.914 0.067 0.000 2.379 304 V HA -0.220 3.941 4.120 0.067 0.000 0.245 304 V C 2.120 178.206 176.094 -0.014 0.000 1.044 304 V CA 1.755 64.077 62.300 0.036 0.000 1.036 304 V CB -0.508 31.382 31.823 0.111 0.000 0.664 304 V HN 0.217 nan 8.190 nan 0.000 0.453 305 S N 1.111 116.867 115.700 0.093 0.000 2.359 305 S HA -0.249 4.261 4.470 0.067 0.000 0.223 305 S C 2.233 176.853 174.600 0.034 0.000 1.039 305 S CA 1.973 60.254 58.200 0.135 0.000 1.042 305 S CB -0.536 62.791 63.200 0.211 0.000 0.915 305 S HN 0.809 nan 8.310 nan 0.000 0.439 306 S N 1.598 117.312 115.700 0.024 0.000 2.419 306 S HA -0.068 4.442 4.470 0.067 0.000 0.233 306 S C 1.785 176.370 174.600 -0.025 0.000 1.016 306 S CA 0.936 59.136 58.200 -0.000 0.000 0.974 306 S CB -0.312 62.889 63.200 0.001 0.000 0.786 306 S HN 0.465 nan 8.310 nan 0.000 0.492 307 R N 0.729 121.204 120.500 -0.042 0.000 2.075 307 R HA 0.010 4.390 4.340 0.067 0.000 0.226 307 R C 2.308 178.548 176.300 -0.100 0.000 1.114 307 R CA 1.627 57.689 56.100 -0.062 0.000 0.972 307 R CB -0.184 30.078 30.300 -0.063 0.000 0.869 307 R HN 0.536 nan 8.270 nan 0.000 0.437 308 V N -3.291 116.518 119.914 -0.176 0.000 2.922 308 V HA 0.071 4.231 4.120 0.067 0.000 0.242 308 V C 2.002 177.975 176.094 -0.202 0.000 1.094 308 V CA 0.442 62.576 62.300 -0.275 0.000 1.106 308 V CB -0.006 31.404 31.823 -0.689 0.000 0.799 308 V HN -0.002 nan 8.190 nan 0.000 0.474 309 V N 1.595 121.418 119.914 -0.152 0.000 2.287 309 V HA -0.326 3.834 4.120 0.067 0.000 0.248 309 V C 2.684 178.702 176.094 -0.127 0.000 1.053 309 V CA 3.061 65.251 62.300 -0.182 0.000 1.027 309 V CB -1.093 30.649 31.823 -0.134 0.000 0.646 309 V HN 0.854 nan 8.190 nan 0.000 0.447 310 H N 0.455 119.447 119.070 -0.130 0.000 2.319 310 H HA -0.132 4.463 4.556 0.065 0.000 0.299 310 H C 2.132 177.398 175.328 -0.102 0.000 1.092 310 H CA 2.063 58.048 56.048 -0.105 0.000 1.302 310 H CB -0.283 29.431 29.762 -0.081 0.000 1.373 310 H HN 0.363 nan 8.280 nan 0.000 0.497 311 A N 0.356 123.134 122.820 -0.070 0.000 1.978 311 A HA -0.119 4.242 4.320 0.067 0.000 0.220 311 A C 2.477 179.970 177.584 -0.151 0.000 1.170 311 A CA 1.724 53.697 52.037 -0.107 0.000 0.636 311 A CB -0.743 18.221 19.000 -0.060 0.000 0.810 311 A HN 0.545 nan 8.150 nan 0.000 0.448 312 I N -0.881 119.604 120.570 -0.142 0.000 2.286 312 I HA -0.204 4.006 4.170 0.067 0.000 0.245 312 I C 2.409 178.491 176.117 -0.058 0.000 1.104 312 I CA 1.303 62.558 61.300 -0.075 0.000 1.397 312 I CB -0.235 37.716 38.000 -0.082 0.000 1.072 312 I HN 0.216 nan 8.210 nan 0.000 0.417 313 K N 0.696 120.992 120.400 -0.174 0.000 2.057 313 K HA -0.249 4.111 4.320 0.067 0.000 0.207 313 K C 2.101 178.582 176.600 -0.197 0.000 1.049 313 K CA 1.660 57.837 56.287 -0.183 0.000 0.931 313 K CB -0.253 32.106 32.500 -0.234 0.000 0.714 313 K HN 0.365 nan 8.250 nan 0.000 0.440 314 E N 1.260 121.271 120.200 -0.315 0.000 2.033 314 E HA -0.263 4.127 4.350 0.067 0.000 0.199 314 E C 1.941 178.406 176.600 -0.225 0.000 1.011 314 E CA 1.659 57.890 56.400 -0.282 0.000 0.815 314 E CB -0.176 29.341 29.700 -0.305 0.000 0.755 314 E HN 0.282 nan 8.360 nan 0.000 0.451 315 A N -0.022 122.660 122.820 -0.230 0.000 1.972 315 A HA -0.107 4.254 4.320 0.067 0.000 0.219 315 A C 1.847 179.075 177.584 -0.593 0.000 1.169 315 A CA 1.018 52.840 52.037 -0.359 0.000 0.635 315 A CB -0.709 18.101 19.000 -0.316 0.000 0.810 315 A HN 0.410 nan 8.150 nan 0.000 0.446 316 F N -0.218 119.459 119.950 -0.456 0.000 2.797 316 F HA 0.310 4.899 4.527 0.102 0.000 0.302 316 F C 1.658 177.297 175.800 -0.269 0.000 1.130 316 F CA 0.659 58.405 58.000 -0.424 0.000 1.387 316 F CB 0.107 38.984 39.000 -0.205 0.000 1.107 316 F HN 0.353 nan 8.300 nan 0.000 0.577 317 G N 1.568 110.296 108.800 -0.119 0.000 2.295 317 G HA2 -0.174 3.826 3.960 0.067 0.000 0.287 317 G HA3 -0.174 3.826 3.960 0.067 0.000 0.287 317 G C -0.135 174.751 174.900 -0.023 0.000 1.055 317 G CA 0.347 45.408 45.100 -0.064 0.000 0.922 317 G HN 0.586 nan 8.290 nan 0.000 0.503 318 V N 0.000 119.886 119.914 -0.046 0.000 2.409 318 V HA 0.000 4.160 4.120 0.067 0.000 0.244 318 V CA 0.000 62.271 62.300 -0.048 0.000 1.235 318 V CB 0.000 31.787 31.823 -0.060 0.000 1.184 318 V HN 0.000 nan 8.190 nan 0.000 0.556