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 3gmw_1_A DATA FIRST_RESID 28 DATA SEQUENCE ETLVKVKDAE DQLGARVGYI ELDLNSGKIL ESFRPEERFP MMSTFKVLLc DATA SEQUENCE GAVLSRVDAG QEQLGRRIHY SQNDLVEYSP VTEKHLTDGM TVRELcSAAI DATA SEQUENCE TMSDNTAANL LLTTIGGPKE LTAFLHNMGD HVTRLDRWEP ELNEAIPNDE DATA SEQUENCE RDTTMPVAMA TTLRKLLTGE LLTLASRQQL IDWMEADKVA GPLLRSALPA DATA SEQUENCE GWFIADKSGA GERGSRGIIA ALGPDGKPSR IVVIYTTGSQ ATMDERNRQI DATA SEQUENCE AEIGASLIKH W 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 28 E HA 0.000 nan 4.350 nan 0.000 0.291 28 E C 0.000 176.599 176.600 -0.001 0.000 1.382 28 E CA 0.000 56.394 56.400 -0.011 0.000 0.976 28 E CB 0.000 29.584 29.700 -0.194 0.000 0.812 29 T N 3.346 117.925 114.554 0.042 0.000 2.674 29 T HA -0.132 4.277 4.350 0.098 0.000 0.265 29 T C 1.708 176.338 174.700 -0.117 0.000 1.039 29 T CA 1.254 63.336 62.100 -0.031 0.000 1.150 29 T CB -0.071 68.808 68.868 0.018 0.000 0.864 29 T HN 0.427 nan 8.240 nan 0.000 0.427 30 L N 0.948 122.148 121.223 -0.038 0.000 2.083 30 L HA -0.096 4.303 4.340 0.098 0.000 0.209 30 L C 2.722 179.498 176.870 -0.157 0.000 1.083 30 L CA 0.790 55.595 54.840 -0.058 0.000 0.752 30 L CB -0.897 41.186 42.059 0.040 0.000 0.899 30 L HN 0.157 nan 8.230 nan 0.000 0.433 31 V N 0.053 119.902 119.914 -0.108 0.000 2.231 31 V HA -0.348 3.831 4.120 0.098 0.000 0.250 31 V C 2.601 178.613 176.094 -0.136 0.000 1.058 31 V CA 2.169 64.404 62.300 -0.108 0.000 1.022 31 V CB -0.681 31.099 31.823 -0.071 0.000 0.640 31 V HN 0.364 nan 8.190 nan 0.000 0.445 32 K N 0.476 120.801 120.400 -0.125 0.000 2.009 32 K HA -0.149 4.230 4.320 0.098 0.000 0.210 32 K C 1.943 178.428 176.600 -0.191 0.000 1.049 32 K CA 1.928 58.136 56.287 -0.131 0.000 0.929 32 K CB -1.089 31.343 32.500 -0.114 0.000 0.714 32 K HN 0.294 nan 8.250 nan 0.000 0.440 33 V N 1.154 120.907 119.914 -0.269 0.000 2.250 33 V HA -0.356 3.823 4.120 0.098 0.000 0.250 33 V C 2.202 178.069 176.094 -0.379 0.000 1.060 33 V CA 2.513 64.613 62.300 -0.333 0.000 1.030 33 V CB -0.501 31.089 31.823 -0.388 0.000 0.643 33 V HN 0.380 nan 8.190 nan 0.000 0.445 34 K N -0.062 120.060 120.400 -0.464 0.000 2.063 34 K HA -0.244 4.135 4.320 0.098 0.000 0.208 34 K C 1.955 178.451 176.600 -0.174 0.000 1.048 34 K CA 1.932 57.990 56.287 -0.382 0.000 0.928 34 K CB -0.465 31.851 32.500 -0.307 0.000 0.713 34 K HN 0.557 nan 8.250 nan 0.000 0.442 35 D N 0.593 120.910 120.400 -0.138 0.000 2.106 35 D HA -0.218 4.480 4.640 0.098 0.000 0.191 35 D C 1.804 178.064 176.300 -0.067 0.000 0.997 35 D CA 1.877 55.827 54.000 -0.083 0.000 0.834 35 D CB -0.139 40.616 40.800 -0.075 0.000 0.956 35 D HN 0.214 nan 8.370 nan 0.000 0.448 36 A N 0.361 123.131 122.820 -0.084 0.000 1.908 36 A HA -0.244 4.135 4.320 0.098 0.000 0.218 36 A C 2.162 179.732 177.584 -0.022 0.000 1.181 36 A CA 1.817 53.819 52.037 -0.057 0.000 0.627 36 A CB -0.715 18.239 19.000 -0.076 0.000 0.818 36 A HN 0.366 nan 8.150 nan 0.000 0.445 37 E N 0.054 120.242 120.200 -0.021 0.000 2.049 37 E HA -0.256 4.153 4.350 0.098 0.000 0.198 37 E C 1.542 178.167 176.600 0.042 0.000 1.007 37 E CA 1.821 58.246 56.400 0.042 0.000 0.809 37 E CB -0.328 29.418 29.700 0.076 0.000 0.749 37 E HN 0.924 nan 8.360 nan 0.000 0.450 38 D N -0.327 120.086 120.400 0.021 0.000 2.323 38 D HA -0.090 4.609 4.640 0.098 0.000 0.209 38 D C 1.661 177.969 176.300 0.014 0.000 0.973 38 D CA 0.333 54.347 54.000 0.023 0.000 0.874 38 D CB -0.144 40.667 40.800 0.019 0.000 0.930 38 D HN 0.149 nan 8.370 nan 0.000 0.521 39 Q N 0.103 119.906 119.800 0.004 0.000 2.187 39 Q HA 0.075 4.474 4.340 0.098 0.000 0.199 39 Q C 1.888 177.894 176.000 0.010 0.000 0.957 39 Q CA 0.657 56.461 55.803 0.001 0.000 0.857 39 Q CB 0.114 28.846 28.738 -0.010 0.000 0.929 39 Q HN 0.413 nan 8.270 nan 0.000 0.453 40 L N -0.868 120.366 121.223 0.018 0.000 2.375 40 L HA 0.179 4.578 4.340 0.098 0.000 0.215 40 L C 1.143 178.035 176.870 0.037 0.000 1.108 40 L CA 0.322 55.179 54.840 0.028 0.000 0.830 40 L CB -0.127 41.954 42.059 0.036 0.000 0.959 40 L HN 0.294 nan 8.230 nan 0.000 0.457 41 G N 1.015 109.839 108.800 0.040 0.000 2.323 41 G HA2 -0.138 3.881 3.960 0.098 0.000 0.292 41 G HA3 -0.138 3.881 3.960 0.098 0.000 0.292 41 G C 0.063 174.999 174.900 0.061 0.000 1.040 41 G CA 0.373 45.500 45.100 0.046 0.000 0.942 41 G HN 0.586 nan 8.290 nan 0.000 0.506 42 A N -0.768 122.101 122.820 0.081 0.000 2.556 42 A HA 0.899 5.278 4.320 0.098 0.000 0.294 42 A C 0.230 177.909 177.584 0.158 0.000 1.091 42 A CA -0.703 51.400 52.037 0.110 0.000 0.704 42 A CB 1.018 20.085 19.000 0.113 0.000 1.300 42 A HN 0.690 nan 8.150 nan 0.000 0.406 43 R N -0.015 120.603 120.500 0.197 0.000 2.623 43 R HA 0.418 4.817 4.340 0.098 0.000 0.271 43 R C -0.654 175.881 176.300 0.393 0.000 1.043 43 R CA -0.040 56.238 56.100 0.296 0.000 1.083 43 R CB 0.164 30.622 30.300 0.263 0.000 0.974 43 R HN 0.342 nan 8.270 nan 0.000 0.436 44 V N 0.855 121.009 119.914 0.401 0.000 2.823 44 V HA 0.763 4.941 4.120 0.098 0.000 0.312 44 V C 0.341 176.651 176.094 0.360 0.000 1.072 44 V CA -0.881 61.585 62.300 0.277 0.000 0.937 44 V CB 2.283 34.226 31.823 0.200 0.000 1.013 44 V HN 0.953 nan 8.190 nan 0.000 0.430 45 G N 1.424 110.226 108.800 0.004 0.000 2.638 45 G HA2 0.664 4.683 3.960 0.098 0.000 0.302 45 G HA3 0.664 4.683 3.960 0.098 0.000 0.302 45 G C -2.253 172.732 174.900 0.142 0.000 1.365 45 G CA -0.531 44.637 45.100 0.114 0.000 0.987 45 G HN 0.745 nan 8.290 nan 0.000 0.495 46 Y N 1.579 121.945 120.300 0.110 0.000 2.479 46 Y HA 0.765 5.370 4.550 0.091 0.000 0.338 46 Y C -1.703 174.249 175.900 0.086 0.000 1.055 46 Y CA -1.678 56.463 58.100 0.068 0.000 1.023 46 Y CB 1.821 40.342 38.460 0.102 0.000 1.287 46 Y HN 0.685 nan 8.280 nan 0.000 0.447 47 I N 4.861 125.160 120.570 -0.453 0.000 2.752 47 I HA 0.440 4.669 4.170 0.098 0.000 0.295 47 I C -1.793 173.963 176.117 -0.601 0.000 1.219 47 I CA -0.509 60.441 61.300 -0.582 0.000 1.030 47 I CB 2.030 39.907 38.000 -0.204 0.000 1.259 47 I HN 0.824 nan 8.210 nan 0.000 0.423 48 E N 7.490 127.355 120.200 -0.559 0.000 2.199 48 E HA 0.538 4.947 4.350 0.098 0.000 0.265 48 E C -2.016 174.481 176.600 -0.172 0.000 0.882 48 E CA -0.755 55.490 56.400 -0.258 0.000 0.759 48 E CB 2.219 31.817 29.700 -0.169 0.000 1.148 48 E HN 0.625 nan 8.360 nan 0.000 0.412 49 L N 4.098 125.256 121.223 -0.108 0.000 2.386 49 L HA 0.439 4.838 4.340 0.098 0.000 0.271 49 L C -0.740 176.081 176.870 -0.080 0.000 0.993 49 L CA -0.760 54.028 54.840 -0.086 0.000 0.819 49 L CB 1.743 43.769 42.059 -0.055 0.000 1.294 49 L HN 0.603 nan 8.230 nan 0.000 0.414 50 D N 3.568 123.914 120.400 -0.090 0.000 2.417 50 D HA -0.015 4.684 4.640 0.098 0.000 0.250 50 D C 0.853 177.126 176.300 -0.046 0.000 1.166 50 D CA -0.148 53.802 54.000 -0.083 0.000 0.881 50 D CB 1.575 42.323 40.800 -0.087 0.000 1.164 50 D HN 0.657 nan 8.370 nan 0.000 0.467 51 L N 5.579 126.786 121.223 -0.028 0.000 2.056 51 L HA -0.195 4.204 4.340 0.098 0.000 0.207 51 L C 1.503 178.358 176.870 -0.024 0.000 1.078 51 L CA 1.771 56.602 54.840 -0.014 0.000 0.749 51 L CB -0.393 41.665 42.059 -0.003 0.000 0.901 51 L HN 0.436 nan 8.230 nan 0.000 0.433 52 N N -0.873 117.808 118.700 -0.031 0.000 2.124 52 N HA -0.140 4.659 4.740 0.098 0.000 0.188 52 N C 1.854 177.345 175.510 -0.032 0.000 1.045 52 N CA 1.623 54.654 53.050 -0.032 0.000 0.846 52 N CB -0.882 37.584 38.487 -0.035 0.000 1.020 52 N HN 0.449 nan 8.380 nan 0.000 0.432 53 S N -1.100 114.579 115.700 -0.036 0.000 2.428 53 S HA 0.171 4.699 4.470 0.098 0.000 0.230 53 S C 1.779 176.358 174.600 -0.035 0.000 1.014 53 S CA 0.775 58.954 58.200 -0.035 0.000 0.957 53 S CB -0.514 62.663 63.200 -0.039 0.000 0.784 53 S HN 0.594 nan 8.310 nan 0.000 0.499 54 G N 0.993 109.772 108.800 -0.036 0.000 2.176 54 G HA2 -0.269 3.750 3.960 0.098 0.000 0.253 54 G HA3 -0.269 3.750 3.960 0.098 0.000 0.253 54 G C -0.037 174.837 174.900 -0.042 0.000 0.979 54 G CA 0.245 45.324 45.100 -0.036 0.000 0.641 54 G HN 0.612 nan 8.290 nan 0.000 0.530 55 K N 0.419 120.790 120.400 -0.048 0.000 2.350 55 K HA 0.482 4.860 4.320 0.098 0.000 0.279 55 K C 0.763 177.325 176.600 -0.064 0.000 1.027 55 K CA -0.261 55.994 56.287 -0.053 0.000 0.969 55 K CB 0.918 33.386 32.500 -0.053 0.000 0.954 55 K HN 0.309 nan 8.250 nan 0.000 0.474 56 I N 4.373 124.905 120.570 -0.063 0.000 2.441 56 I HA -0.079 4.150 4.170 0.098 0.000 0.287 56 I C 0.788 176.856 176.117 -0.082 0.000 1.049 56 I CA -0.297 60.956 61.300 -0.078 0.000 1.381 56 I CB 0.739 38.698 38.000 -0.069 0.000 1.409 56 I HN 0.474 nan 8.210 nan 0.000 0.523 57 L N 5.279 126.439 121.223 -0.105 0.000 2.253 57 L HA 0.186 4.584 4.340 0.098 0.000 0.205 57 L C 0.692 177.520 176.870 -0.070 0.000 1.078 57 L CA 1.192 55.974 54.840 -0.096 0.000 0.805 57 L CB -0.653 41.328 42.059 -0.130 0.000 0.963 57 L HN 0.683 nan 8.230 nan 0.000 0.459 58 E N -1.981 118.159 120.200 -0.101 0.000 2.409 58 E HA 0.580 4.989 4.350 0.098 0.000 0.280 58 E C -0.995 175.505 176.600 -0.167 0.000 1.079 58 E CA -0.663 55.701 56.400 -0.059 0.000 0.840 58 E CB 1.727 31.458 29.700 0.052 0.000 1.309 58 E HN -0.094 nan 8.360 nan 0.000 0.447 59 S N 0.219 115.895 115.700 -0.039 0.000 2.595 59 S HA 0.750 5.278 4.470 0.098 0.000 0.270 59 S C -1.788 172.946 174.600 0.222 0.000 1.145 59 S CA -0.970 57.208 58.200 -0.036 0.000 0.825 59 S CB 1.640 64.806 63.200 -0.057 0.000 1.107 59 S HN 0.668 nan 8.310 nan 0.000 0.461 60 F N 1.985 121.988 119.950 0.088 0.000 2.630 60 F HA 0.579 5.162 4.527 0.094 0.000 0.325 60 F C 0.153 176.042 175.800 0.147 0.000 1.184 60 F CA -0.434 57.649 58.000 0.138 0.000 1.011 60 F CB 1.529 40.648 39.000 0.199 0.000 1.268 60 F HN 0.925 nan 8.300 nan 0.000 0.480 61 R N 4.194 124.410 120.500 -0.472 0.000 3.301 61 R HA -0.169 4.230 4.340 0.098 0.000 0.249 61 R C -2.097 174.232 176.300 0.048 0.000 0.964 61 R CA 0.617 56.594 56.100 -0.206 0.000 0.653 61 R CB -1.278 28.936 30.300 -0.142 0.000 1.043 61 R HN 0.490 nan 8.270 nan 0.000 0.454 62 P HA -0.182 nan 4.420 nan 0.000 0.221 62 P C 0.152 177.505 177.300 0.089 0.000 1.145 62 P CA 1.362 64.503 63.100 0.068 0.000 0.795 62 P CB 0.230 31.939 31.700 0.014 0.000 0.775 63 E N -0.626 119.605 120.200 0.051 0.000 2.685 63 E HA 0.167 4.576 4.350 0.098 0.000 0.208 63 E C 0.102 176.711 176.600 0.015 0.000 0.996 63 E CA -0.220 56.202 56.400 0.036 0.000 1.054 63 E CB 0.366 30.068 29.700 0.003 0.000 1.075 63 E HN 0.404 nan 8.360 nan 0.000 0.460 64 E N 1.097 121.323 120.200 0.043 0.000 2.280 64 E HA 0.346 4.754 4.350 0.098 0.000 0.264 64 E C -0.113 176.402 176.600 -0.141 0.000 1.064 64 E CA -0.495 55.845 56.400 -0.099 0.000 0.900 64 E CB 1.255 30.842 29.700 -0.187 0.000 1.123 64 E HN -0.010 nan 8.360 nan 0.000 0.418 65 R N 1.023 121.326 120.500 -0.327 0.000 2.486 65 R HA 0.524 4.922 4.340 0.098 0.000 0.286 65 R C -0.947 175.016 176.300 -0.560 0.000 0.999 65 R CA -0.409 55.540 56.100 -0.253 0.000 0.993 65 R CB 0.830 31.029 30.300 -0.168 0.000 1.084 65 R HN 0.321 nan 8.270 nan 0.000 0.487 66 F N 0.838 120.690 119.950 -0.163 0.000 2.601 66 F HA 0.336 4.923 4.527 0.100 0.000 0.309 66 F C -2.136 173.489 175.800 -0.293 0.000 1.089 66 F CA -2.682 55.196 58.000 -0.205 0.000 0.940 66 F CB 1.935 40.781 39.000 -0.257 0.000 1.273 66 F HN 0.273 nan 8.300 nan 0.000 0.450 67 P HA 0.096 nan 4.420 nan 0.000 0.260 67 P C 0.604 177.832 177.300 -0.121 0.000 1.172 67 P CA 0.524 63.598 63.100 -0.043 0.000 0.760 67 P CB 0.424 32.144 31.700 0.033 0.000 0.773 68 M N 2.466 122.008 119.600 -0.096 0.000 2.175 68 M HA -0.138 4.401 4.480 0.098 0.000 0.264 68 M C 1.095 177.515 176.300 0.199 0.000 1.063 68 M CA 1.464 56.778 55.300 0.024 0.000 1.119 68 M CB -0.584 32.092 32.600 0.126 0.000 1.377 68 M HN 0.428 nan 8.290 nan 0.000 0.415 69 M N -1.492 118.202 119.600 0.156 0.000 7.319 69 M HA -0.345 4.194 4.480 0.098 0.000 0.097 69 M C 1.042 177.526 176.300 0.308 0.000 0.480 69 M CA 1.253 56.668 55.300 0.192 0.000 1.311 69 M CB -1.429 31.264 32.600 0.155 0.000 0.421 69 M HN 0.052 nan 8.290 nan 0.000 0.169 70 S N -0.107 115.715 115.700 0.204 0.000 2.547 70 S HA -0.082 4.447 4.470 0.098 0.000 0.235 70 S C 1.652 176.289 174.600 0.062 0.000 0.980 70 S CA 1.435 59.710 58.200 0.125 0.000 0.941 70 S CB -0.812 62.406 63.200 0.031 0.000 0.763 70 S HN 0.800 nan 8.310 nan 0.000 0.532 71 T N 0.593 115.246 114.554 0.166 0.000 2.881 71 T HA -0.144 4.265 4.350 0.098 0.000 0.270 71 T C 1.580 176.358 174.700 0.131 0.000 1.068 71 T CA 1.015 63.206 62.100 0.151 0.000 1.131 71 T CB -0.824 68.204 68.868 0.266 0.000 0.871 71 T HN 0.560 nan 8.240 nan 0.000 0.479 72 F N 2.118 122.114 119.950 0.076 0.000 2.333 72 F HA 0.203 4.793 4.527 0.106 0.000 0.300 72 F C 1.930 177.743 175.800 0.021 0.000 1.083 72 F CA 0.435 58.463 58.000 0.046 0.000 1.395 72 F CB -0.514 38.494 39.000 0.013 0.000 1.056 72 F HN 0.041 nan 8.300 nan 0.000 0.529 73 K N 0.891 120.698 120.400 -0.989 0.000 2.160 73 K HA -0.126 4.253 4.320 0.098 0.000 0.206 73 K C 2.051 178.436 176.600 -0.359 0.000 1.047 73 K CA 1.581 57.365 56.287 -0.838 0.000 0.930 73 K CB -0.491 31.647 32.500 -0.603 0.000 0.720 73 K HN 0.298 nan 8.250 nan 0.000 0.450 74 V N 1.656 121.466 119.914 -0.172 0.000 2.358 74 V HA -0.216 3.962 4.120 0.098 0.000 0.246 74 V C 2.109 178.207 176.094 0.006 0.000 1.047 74 V CA 1.525 63.805 62.300 -0.033 0.000 1.035 74 V CB -0.389 31.457 31.823 0.039 0.000 0.658 74 V HN 0.290 nan 8.190 nan 0.000 0.452 75 L N -0.813 120.428 121.223 0.031 0.000 2.056 75 L HA -0.159 4.240 4.340 0.098 0.000 0.207 75 L C 2.502 179.387 176.870 0.025 0.000 1.078 75 L CA 1.140 56.041 54.840 0.102 0.000 0.749 75 L CB -0.741 41.429 42.059 0.185 0.000 0.901 75 L HN 0.349 nan 8.230 nan 0.000 0.433 76 L N 0.214 121.425 121.223 -0.021 0.000 1.990 76 L HA -0.263 4.136 4.340 0.098 0.000 0.213 76 L C 2.524 179.317 176.870 -0.127 0.000 1.072 76 L CA 2.007 56.803 54.840 -0.073 0.000 0.755 76 L CB -0.788 41.187 42.059 -0.140 0.000 0.889 76 L HN 0.253 nan 8.230 nan 0.000 0.432 77 c N 0.034 118.565 118.600 -0.114 0.000 2.432 77 c HA 0.034 4.663 4.570 0.098 0.000 0.280 77 c C 2.751 176.857 174.090 0.026 0.000 1.353 77 c CA 0.353 56.650 56.329 -0.053 0.000 1.766 77 c CB -1.950 40.522 42.510 -0.064 0.000 1.924 77 c HN 0.791 nan 8.230 nan 0.000 0.509 78 G N 0.666 109.468 108.800 0.003 0.000 2.418 78 G HA2 -0.069 3.950 3.960 0.098 0.000 0.217 78 G HA3 -0.069 3.950 3.960 0.098 0.000 0.217 78 G C 1.876 176.601 174.900 -0.291 0.000 1.158 78 G CA 1.008 46.100 45.100 -0.014 0.000 0.771 78 G HN 0.589 nan 8.290 nan 0.000 0.545 79 A N 0.150 122.584 122.820 -0.643 0.000 1.902 79 A HA 0.077 4.456 4.320 0.098 0.000 0.217 79 A C 2.613 179.923 177.584 -0.457 0.000 1.181 79 A CA 1.802 53.157 52.037 -1.137 0.000 0.623 79 A CB -0.618 17.817 19.000 -0.941 0.000 0.818 79 A HN 0.255 nan 8.150 nan 0.000 0.443 80 V N 0.228 120.003 119.914 -0.232 0.000 2.255 80 V HA -0.297 3.882 4.120 0.098 0.000 0.247 80 V C 2.558 178.638 176.094 -0.023 0.000 1.051 80 V CA 2.142 64.389 62.300 -0.088 0.000 1.018 80 V CB -0.865 30.937 31.823 -0.036 0.000 0.641 80 V HN 0.591 nan 8.190 nan 0.000 0.445 81 L N -0.121 121.113 121.223 0.019 0.000 2.127 81 L HA -0.176 4.222 4.340 0.098 0.000 0.211 81 L C 2.667 179.555 176.870 0.029 0.000 1.089 81 L CA 1.688 56.559 54.840 0.052 0.000 0.757 81 L CB -0.618 41.484 42.059 0.072 0.000 0.899 81 L HN 0.361 nan 8.230 nan 0.000 0.434 82 S N -0.143 115.557 115.700 0.000 0.000 2.368 82 S HA -0.130 4.399 4.470 0.098 0.000 0.224 82 S C 2.127 176.761 174.600 0.056 0.000 1.029 82 S CA 1.105 59.346 58.200 0.068 0.000 0.988 82 S CB -0.006 63.278 63.200 0.139 0.000 0.838 82 S HN 0.360 nan 8.310 nan 0.000 0.462 83 R N 0.183 120.692 120.500 0.015 0.000 2.090 83 R HA 0.023 4.422 4.340 0.098 0.000 0.228 83 R C 2.218 178.538 176.300 0.032 0.000 1.110 83 R CA 1.256 57.373 56.100 0.028 0.000 0.973 83 R CB -0.509 29.797 30.300 0.010 0.000 0.869 83 R HN 0.288 nan 8.270 nan 0.000 0.440 84 V N 1.811 121.744 119.914 0.031 0.000 2.255 84 V HA -0.291 3.888 4.120 0.098 0.000 0.247 84 V C 1.583 177.697 176.094 0.033 0.000 1.051 84 V CA 2.104 64.425 62.300 0.035 0.000 1.018 84 V CB -0.493 31.355 31.823 0.041 0.000 0.641 84 V HN 0.256 nan 8.190 nan 0.000 0.445 85 D N 0.602 121.024 120.400 0.036 0.000 2.158 85 D HA -0.155 4.544 4.640 0.098 0.000 0.197 85 D C 1.906 178.228 176.300 0.037 0.000 0.995 85 D CA 1.808 55.830 54.000 0.036 0.000 0.846 85 D CB -0.317 40.511 40.800 0.046 0.000 0.941 85 D HN 0.505 nan 8.370 nan 0.000 0.456 86 A N -0.497 122.349 122.820 0.044 0.000 2.259 86 A HA 0.418 4.797 4.320 0.098 0.000 0.208 86 A C 1.717 179.322 177.584 0.035 0.000 1.201 86 A CA 0.915 52.977 52.037 0.043 0.000 0.824 86 A CB -0.389 18.643 19.000 0.054 0.000 0.838 86 A HN 0.240 nan 8.150 nan 0.000 0.485 87 G N -0.789 108.030 108.800 0.032 0.000 2.168 87 G HA2 -0.346 3.673 3.960 0.098 0.000 0.257 87 G HA3 -0.346 3.673 3.960 0.098 0.000 0.257 87 G C 0.595 175.513 174.900 0.029 0.000 0.997 87 G CA 0.792 45.909 45.100 0.028 0.000 0.708 87 G HN 0.622 nan 8.290 nan 0.000 0.520 88 Q N -0.875 118.945 119.800 0.032 0.000 2.360 88 Q HA 0.351 4.749 4.340 0.098 0.000 0.202 88 Q C 0.690 176.708 176.000 0.031 0.000 0.915 88 Q CA 0.952 56.775 55.803 0.032 0.000 0.943 88 Q CB 0.566 29.325 28.738 0.036 0.000 1.064 88 Q HN 0.563 nan 8.270 nan 0.000 0.511 89 E N 0.020 120.239 120.200 0.031 0.000 2.372 89 E HA 0.230 4.639 4.350 0.098 0.000 0.279 89 E C -1.818 174.803 176.600 0.035 0.000 0.946 89 E CA -0.490 55.929 56.400 0.032 0.000 0.769 89 E CB 1.327 31.044 29.700 0.029 0.000 1.230 89 E HN -0.154 nan 8.360 nan 0.000 0.442 90 Q N 2.670 122.492 119.800 0.037 0.000 2.337 90 Q HA 0.458 4.856 4.340 0.098 0.000 0.266 90 Q C 0.384 176.413 176.000 0.048 0.000 1.023 90 Q CA -0.344 55.483 55.803 0.039 0.000 0.829 90 Q CB 1.858 30.617 28.738 0.034 0.000 1.306 90 Q HN 0.652 nan 8.270 nan 0.000 0.449 91 L N 0.685 121.943 121.223 0.058 0.000 2.275 91 L HA -0.039 4.359 4.340 0.098 0.000 0.215 91 L C 1.583 178.492 176.870 0.065 0.000 1.119 91 L CA 1.249 56.139 54.840 0.084 0.000 0.790 91 L CB -0.042 42.080 42.059 0.104 0.000 0.919 91 L HN 0.932 nan 8.230 nan 0.000 0.443 92 G N -0.574 108.254 108.800 0.048 0.000 2.920 92 G HA2 -0.076 3.943 3.960 0.098 0.000 0.208 92 G HA3 -0.076 3.943 3.960 0.098 0.000 0.208 92 G C 0.792 175.712 174.900 0.033 0.000 1.159 92 G CA -0.426 44.697 45.100 0.037 0.000 0.784 92 G HN 0.169 nan 8.290 nan 0.000 0.535 93 R N 0.655 121.177 120.500 0.036 0.000 2.442 93 R HA 0.321 4.720 4.340 0.098 0.000 0.291 93 R C 0.151 176.472 176.300 0.034 0.000 1.069 93 R CA -0.539 55.583 56.100 0.038 0.000 1.022 93 R CB 0.382 30.706 30.300 0.040 0.000 0.976 93 R HN 0.144 nan 8.270 nan 0.000 0.443 94 R N 4.588 125.113 120.500 0.042 0.000 2.312 94 R HA 0.339 4.738 4.340 0.098 0.000 0.311 94 R C -0.924 175.414 176.300 0.063 0.000 1.004 94 R CA -0.436 55.683 56.100 0.032 0.000 0.902 94 R CB 0.801 31.122 30.300 0.035 0.000 1.073 94 R HN 0.576 nan 8.270 nan 0.000 0.457 95 I N 4.076 124.673 120.570 0.046 0.000 2.389 95 I HA 0.249 4.478 4.170 0.098 0.000 0.288 95 I C -0.285 175.897 176.117 0.108 0.000 0.999 95 I CA -0.687 60.680 61.300 0.111 0.000 1.129 95 I CB 1.500 39.569 38.000 0.115 0.000 1.288 95 I HN 0.522 nan 8.210 nan 0.000 0.444 96 H N 6.477 125.610 119.070 0.105 0.000 2.489 96 H HA 0.389 5.005 4.556 0.099 0.000 0.322 96 H C -1.119 174.268 175.328 0.098 0.000 1.091 96 H CA 0.035 56.101 56.048 0.030 0.000 1.291 96 H CB 1.352 31.104 29.762 -0.015 0.000 1.436 96 H HN 0.507 nan 8.280 nan 0.000 0.480 97 Y N 0.116 120.476 120.300 0.099 0.000 2.698 97 Y HA 0.583 5.195 4.550 0.103 0.000 0.332 97 Y C -0.245 175.695 175.900 0.066 0.000 1.119 97 Y CA -1.169 56.971 58.100 0.067 0.000 1.109 97 Y CB 0.930 39.412 38.460 0.036 0.000 1.308 97 Y HN 0.504 nan 8.280 nan 0.000 0.499 98 S N -0.790 115.028 115.700 0.198 0.000 2.806 98 S HA 0.276 4.804 4.470 0.098 0.000 0.306 98 S C 0.514 175.191 174.600 0.129 0.000 1.167 98 S CA -0.260 57.989 58.200 0.082 0.000 0.847 98 S CB 1.594 64.822 63.200 0.047 0.000 1.216 98 S HN 0.870 nan 8.310 nan 0.000 0.532 99 Q N 1.690 121.531 119.800 0.068 0.000 2.135 99 Q HA -0.168 4.231 4.340 0.098 0.000 0.204 99 Q C 1.619 177.657 176.000 0.063 0.000 0.981 99 Q CA 2.707 58.549 55.803 0.065 0.000 0.856 99 Q CB -0.642 28.116 28.738 0.033 0.000 0.902 99 Q HN 0.817 nan 8.270 nan 0.000 0.425 100 N N -0.180 118.549 118.700 0.048 0.000 2.520 100 N HA -0.160 4.638 4.740 0.098 0.000 0.185 100 N C 0.357 175.885 175.510 0.030 0.000 1.068 100 N CA 1.425 54.492 53.050 0.028 0.000 0.911 100 N CB -0.316 38.176 38.487 0.009 0.000 0.961 100 N HN 0.371 nan 8.380 nan 0.000 0.446 101 D N 0.244 120.685 120.400 0.070 0.000 2.347 101 D HA 0.072 4.771 4.640 0.098 0.000 0.213 101 D C 0.241 176.562 176.300 0.035 0.000 0.985 101 D CA 0.090 54.119 54.000 0.047 0.000 0.879 101 D CB 0.595 41.449 40.800 0.090 0.000 0.919 101 D HN 0.328 nan 8.370 nan 0.000 0.526 102 L N 1.843 123.102 121.223 0.061 0.000 2.367 102 L HA 0.157 4.556 4.340 0.098 0.000 0.275 102 L C 0.566 177.457 176.870 0.036 0.000 1.129 102 L CA -0.446 54.423 54.840 0.049 0.000 0.839 102 L CB 1.201 43.301 42.059 0.069 0.000 1.133 102 L HN -0.192 nan 8.230 nan 0.000 0.453 103 V N -0.370 119.568 119.914 0.040 0.000 3.229 103 V HA 0.491 4.670 4.120 0.098 0.000 0.310 103 V C 0.069 176.203 176.094 0.068 0.000 1.206 103 V CA -1.180 61.152 62.300 0.054 0.000 1.051 103 V CB 1.524 33.389 31.823 0.070 0.000 1.183 103 V HN 0.574 nan 8.190 nan 0.000 0.466 104 E N 0.449 120.699 120.200 0.084 0.000 2.452 104 E HA 0.099 4.507 4.350 0.098 0.000 0.261 104 E C -0.869 175.846 176.600 0.191 0.000 0.987 104 E CA 0.630 57.098 56.400 0.114 0.000 0.926 104 E CB -0.033 29.734 29.700 0.111 0.000 0.934 104 E HN 0.856 nan 8.360 nan 0.000 0.452 105 Y N 1.107 121.423 120.300 0.026 0.000 2.959 105 Y HA -0.275 4.335 4.550 0.101 0.000 0.103 105 Y C -0.708 175.202 175.900 0.017 0.000 2.060 105 Y CA 0.464 58.577 58.100 0.022 0.000 1.016 105 Y CB -1.303 37.172 38.460 0.024 0.000 1.656 105 Y HN 0.335 nan 8.280 nan 0.000 0.329 106 S N 4.799 120.377 115.700 -0.203 0.000 2.272 106 S HA 0.223 4.751 4.470 0.098 0.000 0.207 106 S C -1.335 173.150 174.600 -0.192 0.000 1.336 106 S CA -0.200 57.923 58.200 -0.129 0.000 1.259 106 S CB 0.822 63.998 63.200 -0.040 0.000 1.130 106 S HN 0.489 nan 8.310 nan 0.000 0.444 107 P HA -0.030 nan 4.420 nan 0.000 0.218 107 P C 1.181 178.420 177.300 -0.102 0.000 1.149 107 P CA 0.856 63.808 63.100 -0.247 0.000 0.817 107 P CB 0.194 31.715 31.700 -0.299 0.000 0.785 108 V N 0.099 119.983 119.914 -0.051 0.000 2.672 108 V HA -0.081 4.098 4.120 0.098 0.000 0.242 108 V C 2.696 178.858 176.094 0.112 0.000 1.059 108 V CA 2.128 64.448 62.300 0.034 0.000 1.081 108 V CB -1.584 30.267 31.823 0.048 0.000 0.752 108 V HN 0.205 nan 8.190 nan 0.000 0.472 109 T N -1.893 112.708 114.554 0.079 0.000 2.951 109 T HA -0.167 4.242 4.350 0.098 0.000 0.268 109 T C 1.734 176.575 174.700 0.234 0.000 1.073 109 T CA 1.220 63.426 62.100 0.177 0.000 1.134 109 T CB -0.222 68.621 68.868 -0.042 0.000 0.884 109 T HN 0.364 nan 8.240 nan 0.000 0.479 110 E N 2.134 122.389 120.200 0.092 0.000 2.160 110 E HA -0.191 4.218 4.350 0.098 0.000 0.195 110 E C 2.043 178.654 176.600 0.019 0.000 0.991 110 E CA 1.318 57.756 56.400 0.063 0.000 0.810 110 E CB -0.200 29.499 29.700 -0.002 0.000 0.742 110 E HN 0.636 nan 8.360 nan 0.000 0.466 111 K N -0.305 120.069 120.400 -0.044 0.000 2.486 111 K HA -0.084 4.295 4.320 0.098 0.000 0.194 111 K C 0.765 177.137 176.600 -0.381 0.000 1.033 111 K CA 0.927 57.090 56.287 -0.207 0.000 1.004 111 K CB -0.025 32.306 32.500 -0.282 0.000 0.798 111 K HN 0.096 nan 8.250 nan 0.000 0.495 112 H N 0.438 119.528 119.070 0.035 0.000 2.467 112 H HA 0.177 4.792 4.556 0.097 0.000 0.275 112 H C 0.704 175.874 175.328 -0.263 0.000 1.131 112 H CA -0.111 55.911 56.048 -0.044 0.000 0.989 112 H CB 0.366 30.149 29.762 0.035 0.000 1.696 112 H HN 0.116 nan 8.280 nan 0.000 0.574 113 L N -0.228 120.894 121.223 -0.168 0.000 2.131 113 L HA -0.132 4.267 4.340 0.098 0.000 0.210 113 L C 2.134 178.856 176.870 -0.247 0.000 1.092 113 L CA 1.358 56.006 54.840 -0.320 0.000 0.759 113 L CB -0.101 41.880 42.059 -0.130 0.000 0.903 113 L HN 0.176 nan 8.230 nan 0.000 0.435 114 T N -1.180 113.303 114.554 -0.118 0.000 2.901 114 T HA -0.082 4.327 4.350 0.098 0.000 0.252 114 T C 1.336 176.065 174.700 0.047 0.000 1.035 114 T CA 1.238 63.323 62.100 -0.025 0.000 1.142 114 T CB -0.080 68.779 68.868 -0.015 0.000 0.869 114 T HN 0.472 nan 8.240 nan 0.000 0.442 115 D N 0.593 120.990 120.400 -0.004 0.000 2.350 115 D HA 0.286 4.984 4.640 0.098 0.000 0.213 115 D C 1.178 177.286 176.300 -0.320 0.000 1.031 115 D CA 0.561 54.564 54.000 0.004 0.000 0.861 115 D CB -0.313 40.530 40.800 0.072 0.000 0.926 115 D HN 0.465 nan 8.370 nan 0.000 0.520 116 G N 0.182 108.699 108.800 -0.471 0.000 2.828 116 G HA2 -0.107 3.912 3.960 0.098 0.000 0.463 116 G HA3 -0.107 3.912 3.960 0.098 0.000 0.463 116 G C -0.757 174.013 174.900 -0.218 0.000 1.394 116 G CA -0.145 44.599 45.100 -0.593 0.000 0.862 116 G HN 0.243 nan 8.290 nan 0.000 0.540 117 M N 0.486 120.036 119.600 -0.084 0.000 2.484 117 M HA 0.474 5.013 4.480 0.098 0.000 0.289 117 M C 0.608 176.871 176.300 -0.061 0.000 1.206 117 M CA -0.381 54.854 55.300 -0.108 0.000 0.892 117 M CB 2.655 35.226 32.600 -0.049 0.000 1.712 117 M HN 1.139 nan 8.290 nan 0.000 0.462 118 T N -1.219 113.293 114.554 -0.069 0.000 2.849 118 T HA 0.321 4.730 4.350 0.098 0.000 0.284 118 T C 1.106 175.794 174.700 -0.020 0.000 1.004 118 T CA -0.851 61.234 62.100 -0.024 0.000 1.021 118 T CB 0.910 69.775 68.868 -0.006 0.000 1.013 118 T HN 0.413 nan 8.240 nan 0.000 0.527 119 V N 1.273 121.189 119.914 0.004 0.000 2.332 119 V HA -0.172 4.007 4.120 0.098 0.000 0.248 119 V C 2.985 179.078 176.094 -0.001 0.000 1.055 119 V CA 2.308 64.607 62.300 -0.002 0.000 1.038 119 V CB -1.092 30.749 31.823 0.031 0.000 0.651 119 V HN 0.947 nan 8.190 nan 0.000 0.450 120 R N 0.270 120.820 120.500 0.084 0.000 2.070 120 R HA -0.201 4.197 4.340 0.098 0.000 0.233 120 R C 2.329 178.666 176.300 0.062 0.000 1.137 120 R CA 2.085 58.312 56.100 0.212 0.000 0.945 120 R CB -0.327 30.130 30.300 0.261 0.000 0.845 120 R HN 0.624 nan 8.270 nan 0.000 0.430 121 E N 0.542 120.746 120.200 0.007 0.000 2.147 121 E HA -0.243 4.165 4.350 0.098 0.000 0.199 121 E C 2.118 178.618 176.600 -0.167 0.000 1.005 121 E CA 1.610 57.968 56.400 -0.072 0.000 0.810 121 E CB -0.177 29.459 29.700 -0.105 0.000 0.736 121 E HN 0.408 nan 8.360 nan 0.000 0.460 122 L N 0.098 121.213 121.223 -0.179 0.000 2.027 122 L HA -0.202 4.196 4.340 0.098 0.000 0.206 122 L C 2.675 179.330 176.870 -0.359 0.000 1.074 122 L CA 0.770 55.479 54.840 -0.219 0.000 0.745 122 L CB -0.373 41.586 42.059 -0.167 0.000 0.898 122 L HN 0.301 nan 8.230 nan 0.000 0.433 123 c N -1.191 117.083 118.600 -0.544 0.000 2.429 123 c HA -0.181 4.448 4.570 0.098 0.000 0.277 123 c C 3.366 176.763 174.090 -1.155 0.000 1.262 123 c CA 1.384 57.127 56.329 -0.976 0.000 1.733 123 c CB -0.530 41.022 42.510 -1.597 0.000 2.010 123 c HN 0.572 nan 8.230 nan 0.000 0.483 124 S N 0.383 115.439 115.700 -1.073 0.000 2.370 124 S HA -0.177 4.352 4.470 0.098 0.000 0.226 124 S C 1.997 176.402 174.600 -0.326 0.000 1.033 124 S CA 1.837 59.643 58.200 -0.658 0.000 1.011 124 S CB -0.297 62.795 63.200 -0.180 0.000 0.852 124 S HN 0.635 nan 8.310 nan 0.000 0.457 125 A N 1.154 123.820 122.820 -0.257 0.000 1.898 125 A HA 0.283 4.661 4.320 0.098 0.000 0.216 125 A C 2.467 179.961 177.584 -0.151 0.000 1.181 125 A CA 1.734 53.684 52.037 -0.146 0.000 0.620 125 A CB -1.364 17.570 19.000 -0.110 0.000 0.819 125 A HN 0.739 nan 8.150 nan 0.000 0.442 126 A N -0.108 122.577 122.820 -0.225 0.000 1.877 126 A HA -0.089 4.289 4.320 0.098 0.000 0.216 126 A C 2.138 179.606 177.584 -0.194 0.000 1.186 126 A CA 1.688 53.601 52.037 -0.207 0.000 0.620 126 A CB -0.541 18.293 19.000 -0.278 0.000 0.822 126 A HN 0.497 nan 8.150 nan 0.000 0.443 127 I N -0.488 119.936 120.570 -0.243 0.000 2.339 127 I HA -0.144 4.085 4.170 0.098 0.000 0.245 127 I C 2.795 178.867 176.117 -0.076 0.000 1.096 127 I CA 1.695 62.901 61.300 -0.156 0.000 1.408 127 I CB -0.357 37.563 38.000 -0.133 0.000 1.092 127 I HN 0.528 nan 8.210 nan 0.000 0.423 128 T N -1.425 113.087 114.554 -0.070 0.000 2.978 128 T HA 0.036 4.445 4.350 0.098 0.000 0.262 128 T C 1.491 176.193 174.700 0.003 0.000 1.063 128 T CA 0.618 62.712 62.100 -0.009 0.000 1.140 128 T CB 0.114 68.992 68.868 0.018 0.000 0.886 128 T HN 0.097 nan 8.240 nan 0.000 0.470 129 M N 0.510 120.111 119.600 0.001 0.000 2.306 129 M HA 0.426 4.965 4.480 0.098 0.000 0.292 129 M C 1.013 177.384 176.300 0.118 0.000 1.018 129 M CA -0.030 55.304 55.300 0.057 0.000 1.007 129 M CB 0.014 32.640 32.600 0.044 0.000 1.510 129 M HN 0.340 nan 8.290 nan 0.000 0.537 130 S N 2.774 118.502 115.700 0.047 0.000 3.581 130 S HA -0.138 4.391 4.470 0.098 0.000 0.354 130 S C 0.119 174.806 174.600 0.145 0.000 1.059 130 S CA 0.468 58.697 58.200 0.049 0.000 1.060 130 S CB -1.339 61.870 63.200 0.016 0.000 0.908 130 S HN 0.676 nan 8.310 nan 0.000 0.475 131 D N 0.879 121.335 120.400 0.093 0.000 2.389 131 D HA 0.055 4.754 4.640 0.098 0.000 0.263 131 D C 1.363 177.704 176.300 0.069 0.000 1.255 131 D CA -0.053 54.000 54.000 0.087 0.000 0.914 131 D CB 0.313 41.106 40.800 -0.011 0.000 1.116 131 D HN 0.392 nan 8.370 nan 0.000 0.502 132 N N 2.345 121.127 118.700 0.137 0.000 2.069 132 N HA -0.139 4.660 4.740 0.098 0.000 0.191 132 N C 1.572 177.128 175.510 0.076 0.000 1.031 132 N CA 1.254 54.378 53.050 0.123 0.000 0.852 132 N CB -0.266 38.318 38.487 0.162 0.000 1.018 132 N HN 0.445 nan 8.380 nan 0.000 0.423 133 T N 0.906 115.474 114.554 0.023 0.000 2.788 133 T HA -0.032 4.376 4.350 0.098 0.000 0.268 133 T C 1.939 176.582 174.700 -0.095 0.000 1.044 133 T CA 1.230 63.306 62.100 -0.039 0.000 1.139 133 T CB -0.323 68.484 68.868 -0.101 0.000 0.867 133 T HN 0.341 nan 8.240 nan 0.000 0.454 134 A N 1.521 124.275 122.820 -0.110 0.000 1.908 134 A HA 0.104 4.482 4.320 0.098 0.000 0.218 134 A C 2.648 180.172 177.584 -0.099 0.000 1.181 134 A CA 1.885 53.832 52.037 -0.150 0.000 0.627 134 A CB -1.115 17.797 19.000 -0.148 0.000 0.818 134 A HN 0.510 nan 8.150 nan 0.000 0.445 135 A N 0.179 122.970 122.820 -0.048 0.000 1.902 135 A HA -0.198 4.180 4.320 0.098 0.000 0.217 135 A C 1.933 179.578 177.584 0.102 0.000 1.181 135 A CA 1.884 53.915 52.037 -0.010 0.000 0.623 135 A CB -0.652 18.370 19.000 0.037 0.000 0.818 135 A HN 0.537 nan 8.150 nan 0.000 0.443 136 N N 0.260 119.060 118.700 0.168 0.000 2.120 136 N HA -0.101 4.698 4.740 0.098 0.000 0.188 136 N C 1.644 177.328 175.510 0.290 0.000 1.024 136 N CA 1.353 54.606 53.050 0.339 0.000 0.852 136 N CB -0.566 38.136 38.487 0.357 0.000 1.003 136 N HN 0.506 nan 8.380 nan 0.000 0.424 137 L N 0.471 121.749 121.223 0.091 0.000 2.012 137 L HA -0.162 4.237 4.340 0.098 0.000 0.210 137 L C 2.161 179.059 176.870 0.047 0.000 1.073 137 L CA 0.982 55.838 54.840 0.027 0.000 0.748 137 L CB -0.506 41.477 42.059 -0.126 0.000 0.891 137 L HN 0.153 nan 8.230 nan 0.000 0.431 138 L N -0.761 120.465 121.223 0.006 0.000 2.046 138 L HA -0.238 4.161 4.340 0.098 0.000 0.208 138 L C 2.512 179.396 176.870 0.023 0.000 1.077 138 L CA 1.100 55.932 54.840 -0.013 0.000 0.747 138 L CB -0.424 41.588 42.059 -0.078 0.000 0.896 138 L HN 0.244 nan 8.230 nan 0.000 0.432 139 L N -0.834 120.421 121.223 0.053 0.000 2.046 139 L HA -0.211 4.187 4.340 0.098 0.000 0.208 139 L C 2.640 179.575 176.870 0.107 0.000 1.077 139 L CA 1.456 56.281 54.840 -0.025 0.000 0.747 139 L CB -0.765 41.108 42.059 -0.311 0.000 0.896 139 L HN 0.269 nan 8.230 nan 0.000 0.432 140 T N -1.108 113.620 114.554 0.290 0.000 2.699 140 T HA -0.242 4.167 4.350 0.098 0.000 0.268 140 T C 1.911 176.694 174.700 0.139 0.000 1.036 140 T CA 2.088 64.351 62.100 0.271 0.000 1.147 140 T CB -0.533 68.465 68.868 0.217 0.000 0.862 140 T HN 0.606 nan 8.240 nan 0.000 0.446 141 T N 1.680 116.286 114.554 0.087 0.000 2.803 141 T HA -0.080 4.329 4.350 0.098 0.000 0.269 141 T C 1.922 176.648 174.700 0.043 0.000 1.052 141 T CA 1.383 63.516 62.100 0.054 0.000 1.136 141 T CB -0.782 68.104 68.868 0.029 0.000 0.864 141 T HN 0.710 nan 8.240 nan 0.000 0.467 142 I N -2.635 117.954 120.570 0.032 0.000 3.883 142 I HA 0.607 4.836 4.170 0.098 0.000 0.326 142 I C 1.509 177.647 176.117 0.036 0.000 1.283 142 I CA 0.094 61.403 61.300 0.015 0.000 1.161 142 I CB -0.299 37.687 38.000 -0.024 0.000 1.012 142 I HN 0.401 nan 8.210 nan 0.000 0.421 143 G N 1.049 109.889 108.800 0.066 0.000 2.131 143 G HA2 0.110 4.129 3.960 0.098 0.000 0.223 143 G HA3 0.110 4.129 3.960 0.098 0.000 0.223 143 G C 0.527 175.483 174.900 0.094 0.000 0.990 143 G CA -0.169 44.985 45.100 0.090 0.000 0.671 143 G HN 1.543 nan 8.290 nan 0.000 0.521 144 G N -1.734 107.088 108.800 0.036 0.000 2.541 144 G HA2 0.288 4.306 3.960 0.098 0.000 0.686 144 G HA3 0.288 4.306 3.960 0.098 0.000 0.686 144 G C -1.201 173.552 174.900 -0.246 0.000 1.286 144 G CA 0.114 45.152 45.100 -0.103 0.000 0.894 144 G HN 0.399 nan 8.290 nan 0.000 0.575 145 P HA -0.121 nan 4.420 nan 0.000 0.216 145 P C 1.939 179.144 177.300 -0.159 0.000 1.150 145 P CA 2.250 65.140 63.100 -0.350 0.000 0.843 145 P CB 0.067 31.508 31.700 -0.431 0.000 0.787 146 K N -0.574 119.768 120.400 -0.096 0.000 2.148 146 K HA -0.082 4.297 4.320 0.098 0.000 0.204 146 K C 1.624 178.217 176.600 -0.011 0.000 1.050 146 K CA 1.360 57.622 56.287 -0.042 0.000 0.942 146 K CB -1.233 31.256 32.500 -0.019 0.000 0.724 146 K HN 0.152 nan 8.250 nan 0.000 0.446 147 E N 1.131 121.329 120.200 -0.004 0.000 2.106 147 E HA -0.082 4.327 4.350 0.098 0.000 0.192 147 E C 1.979 178.622 176.600 0.071 0.000 0.984 147 E CA 0.478 56.899 56.400 0.036 0.000 0.806 147 E CB -0.391 29.329 29.700 0.033 0.000 0.750 147 E HN 0.202 nan 8.360 nan 0.000 0.458 148 L N 1.229 122.470 121.223 0.029 0.000 2.017 148 L HA -0.138 4.260 4.340 0.098 0.000 0.208 148 L C 2.071 179.037 176.870 0.160 0.000 1.073 148 L CA 1.985 56.877 54.840 0.087 0.000 0.745 148 L CB -1.096 40.984 42.059 0.035 0.000 0.894 148 L HN 0.025 nan 8.230 nan 0.000 0.432 149 T N 0.115 114.716 114.554 0.077 0.000 2.720 149 T HA -0.205 4.203 4.350 0.098 0.000 0.268 149 T C 1.900 176.666 174.700 0.111 0.000 1.037 149 T CA 1.536 63.682 62.100 0.077 0.000 1.144 149 T CB -0.641 68.234 68.868 0.011 0.000 0.864 149 T HN 0.545 nan 8.240 nan 0.000 0.444 150 A N 0.949 123.824 122.820 0.092 0.000 1.930 150 A HA 0.020 4.399 4.320 0.098 0.000 0.217 150 A C 2.017 179.695 177.584 0.156 0.000 1.175 150 A CA 1.286 53.376 52.037 0.087 0.000 0.627 150 A CB -0.914 18.117 19.000 0.052 0.000 0.815 150 A HN 0.509 nan 8.150 nan 0.000 0.443 151 F N 0.703 120.688 119.950 0.058 0.000 2.102 151 F HA -0.149 4.431 4.527 0.088 0.000 0.298 151 F C 1.850 177.701 175.800 0.086 0.000 1.105 151 F CA 1.793 59.832 58.000 0.066 0.000 1.239 151 F CB -0.326 38.706 39.000 0.054 0.000 0.991 151 F HN 0.141 nan 8.300 nan 0.000 0.474 152 L N -0.325 120.964 121.223 0.111 0.000 2.017 152 L HA -0.274 4.125 4.340 0.098 0.000 0.208 152 L C 2.788 179.646 176.870 -0.020 0.000 1.073 152 L CA 1.791 56.635 54.840 0.006 0.000 0.745 152 L CB -1.233 40.916 42.059 0.150 0.000 0.894 152 L HN 0.319 nan 8.230 nan 0.000 0.432 153 H N 0.469 119.530 119.070 -0.015 0.000 2.352 153 H HA -0.223 4.391 4.556 0.096 0.000 0.299 153 H C 1.919 177.259 175.328 0.019 0.000 1.097 153 H CA 2.184 58.234 56.048 0.003 0.000 1.311 153 H CB 0.015 29.710 29.762 -0.112 0.000 1.377 153 H HN 0.331 nan 8.280 nan 0.000 0.504 154 N N 0.335 119.083 118.700 0.080 0.000 2.520 154 N HA -0.122 4.676 4.740 0.098 0.000 0.185 154 N C 1.241 176.680 175.510 -0.118 0.000 1.068 154 N CA 1.143 54.199 53.050 0.009 0.000 0.911 154 N CB -0.073 38.410 38.487 -0.007 0.000 0.961 154 N HN 0.330 nan 8.380 nan 0.000 0.446 155 M N -2.908 116.556 119.600 -0.226 0.000 2.475 155 M HA 0.554 5.093 4.480 0.098 0.000 0.283 155 M C 1.024 177.231 176.300 -0.156 0.000 1.165 155 M CA -0.127 55.039 55.300 -0.223 0.000 0.976 155 M CB 0.254 32.647 32.600 -0.346 0.000 1.428 155 M HN -0.043 nan 8.290 nan 0.000 0.495 156 G N -0.375 108.341 108.800 -0.141 0.000 2.194 156 G HA2 -0.238 3.780 3.960 0.098 0.000 0.236 156 G HA3 -0.238 3.780 3.960 0.098 0.000 0.236 156 G C -0.362 174.398 174.900 -0.233 0.000 0.987 156 G CA 0.053 45.016 45.100 -0.229 0.000 0.635 156 G HN 0.582 nan 8.290 nan 0.000 0.520 157 D N 0.511 120.870 120.400 -0.069 0.000 2.411 157 D HA 0.394 5.092 4.640 0.098 0.000 0.225 157 D C 0.951 177.329 176.300 0.130 0.000 1.156 157 D CA -0.376 53.622 54.000 -0.004 0.000 0.874 157 D CB -0.332 40.480 40.800 0.021 0.000 1.034 157 D HN 0.558 nan 8.370 nan 0.000 0.502 158 H N 1.890 120.898 119.070 -0.103 0.000 2.519 158 H HA 0.141 4.754 4.556 0.095 0.000 0.289 158 H C 1.097 176.437 175.328 0.019 0.000 1.040 158 H CA -0.323 55.695 56.048 -0.049 0.000 1.165 158 H CB 1.280 30.989 29.762 -0.088 0.000 1.462 158 H HN 0.212 nan 8.280 nan 0.000 0.555 159 V N -0.228 119.758 119.914 0.120 0.000 2.911 159 V HA -0.035 4.144 4.120 0.098 0.000 0.237 159 V C 1.010 177.138 176.094 0.057 0.000 1.156 159 V CA 0.649 62.993 62.300 0.073 0.000 1.180 159 V CB 0.857 32.709 31.823 0.049 0.000 0.932 159 V HN 0.201 nan 8.190 nan 0.000 0.483 160 T N 4.241 118.834 114.554 0.065 0.000 2.916 160 T HA 0.392 4.801 4.350 0.098 0.000 0.303 160 T C -0.099 174.630 174.700 0.050 0.000 1.025 160 T CA 0.133 62.266 62.100 0.056 0.000 1.142 160 T CB 0.081 68.998 68.868 0.083 0.000 0.947 160 T HN 0.595 nan 8.240 nan 0.000 0.544 161 R N 1.704 122.212 120.500 0.014 0.000 2.584 161 R HA 0.715 5.114 4.340 0.098 0.000 0.276 161 R C -1.926 174.336 176.300 -0.063 0.000 1.046 161 R CA -1.128 54.965 56.100 -0.012 0.000 0.906 161 R CB 1.029 31.316 30.300 -0.022 0.000 1.215 161 R HN 0.400 nan 8.270 nan 0.000 0.449 162 L N 1.794 122.959 121.223 -0.096 0.000 2.329 162 L HA 0.451 4.850 4.340 0.098 0.000 0.279 162 L C -0.392 176.362 176.870 -0.194 0.000 1.014 162 L CA 0.122 54.837 54.840 -0.208 0.000 0.814 162 L CB 1.787 43.675 42.059 -0.285 0.000 1.257 162 L HN 0.855 nan 8.230 nan 0.000 0.424 163 D N 2.711 122.985 120.400 -0.211 0.000 2.415 163 D HA 0.180 4.878 4.640 0.098 0.000 0.269 163 D C 0.248 176.448 176.300 -0.166 0.000 1.099 163 D CA 0.161 54.071 54.000 -0.149 0.000 0.865 163 D CB 1.182 41.926 40.800 -0.093 0.000 1.359 163 D HN 0.439 nan 8.370 nan 0.000 0.506 164 R N -0.501 119.864 120.500 -0.224 0.000 2.950 164 R HA 0.467 4.866 4.340 0.098 0.000 0.253 164 R C -1.033 175.082 176.300 -0.307 0.000 1.168 164 R CA -0.782 55.239 56.100 -0.132 0.000 1.014 164 R CB 1.461 31.754 30.300 -0.011 0.000 1.228 164 R HN -0.145 nan 8.270 nan 0.000 0.487 165 W N 0.394 121.646 121.300 -0.081 0.000 2.353 165 W HA 0.301 5.027 4.660 0.110 0.000 0.377 165 W C 0.333 176.830 176.519 -0.036 0.000 1.375 165 W CA -0.348 56.966 57.345 -0.051 0.000 1.503 165 W CB 0.386 29.837 29.460 -0.015 0.000 1.345 165 W HN 0.129 nan 8.180 nan 0.000 0.683 166 E N 2.128 122.489 120.200 0.267 0.000 2.354 166 E HA 0.076 4.485 4.350 0.098 0.000 0.269 166 E C -1.555 175.151 176.600 0.178 0.000 1.036 166 E CA -1.366 55.150 56.400 0.193 0.000 0.876 166 E CB 0.851 30.677 29.700 0.209 0.000 1.009 166 E HN 0.117 nan 8.360 nan 0.000 0.416 167 P HA 0.136 nan 4.420 nan 0.000 0.267 167 P C 0.251 177.596 177.300 0.075 0.000 1.289 167 P CA 0.216 63.377 63.100 0.102 0.000 0.866 167 P CB 0.661 32.413 31.700 0.088 0.000 1.309 168 E N 1.045 121.290 120.200 0.076 0.000 2.209 168 E HA -0.149 4.260 4.350 0.098 0.000 0.196 168 E C 1.830 178.440 176.600 0.017 0.000 0.993 168 E CA 1.042 57.472 56.400 0.049 0.000 0.819 168 E CB -1.162 28.574 29.700 0.060 0.000 0.745 168 E HN 0.301 nan 8.360 nan 0.000 0.477 169 L N -0.621 120.595 121.223 -0.010 0.000 2.450 169 L HA -0.044 4.354 4.340 0.098 0.000 0.224 169 L C 1.069 177.913 176.870 -0.043 0.000 1.149 169 L CA 1.494 56.286 54.840 -0.080 0.000 0.816 169 L CB -0.335 41.592 42.059 -0.220 0.000 0.932 169 L HN -0.024 nan 8.230 nan 0.000 0.449 170 N N 0.343 119.044 118.700 0.003 0.000 2.322 170 N HA -0.023 4.776 4.740 0.098 0.000 0.194 170 N C 1.202 176.724 175.510 0.020 0.000 1.126 170 N CA 0.370 53.434 53.050 0.023 0.000 0.845 170 N CB 0.229 38.741 38.487 0.042 0.000 0.976 170 N HN 0.624 nan 8.380 nan 0.000 0.475 171 E N 1.207 121.413 120.200 0.011 0.000 2.051 171 E HA -0.032 4.377 4.350 0.098 0.000 0.192 171 E C 0.619 177.226 176.600 0.012 0.000 0.991 171 E CA 1.183 57.590 56.400 0.012 0.000 0.799 171 E CB -0.011 29.694 29.700 0.008 0.000 0.748 171 E HN 0.311 nan 8.360 nan 0.000 0.449 172 A N 0.007 122.830 122.820 0.004 0.000 3.009 172 A HA -0.171 4.207 4.320 0.098 0.000 0.264 172 A C 0.034 177.619 177.584 0.002 0.000 1.408 172 A CA 0.065 52.106 52.037 0.008 0.000 0.789 172 A CB -2.262 16.756 19.000 0.030 0.000 1.040 172 A HN 0.163 nan 8.150 nan 0.000 0.576 173 I N 0.632 121.198 120.570 -0.006 0.000 2.845 173 I HA 0.135 4.363 4.170 0.098 0.000 0.296 173 I C -1.541 174.566 176.117 -0.016 0.000 1.216 173 I CA -1.684 59.611 61.300 -0.008 0.000 1.438 173 I CB -0.590 37.403 38.000 -0.012 0.000 1.342 173 I HN 0.173 nan 8.210 nan 0.000 0.577 174 P HA 0.122 nan 4.420 nan 0.000 0.268 174 P C 0.317 177.595 177.300 -0.037 0.000 1.205 174 P CA 0.198 63.284 63.100 -0.024 0.000 0.771 174 P CB 0.333 32.025 31.700 -0.015 0.000 0.858 175 N N -1.066 117.600 118.700 -0.056 0.000 2.929 175 N HA -0.209 4.590 4.740 0.098 0.000 0.234 175 N C 0.114 175.590 175.510 -0.057 0.000 0.908 175 N CA 1.208 54.220 53.050 -0.062 0.000 0.993 175 N CB -1.742 36.716 38.487 -0.048 0.000 1.075 175 N HN 0.516 nan 8.380 nan 0.000 0.603 176 D N 1.606 121.977 120.400 -0.049 0.000 2.417 176 D HA 0.100 4.799 4.640 0.098 0.000 0.250 176 D C 0.926 177.191 176.300 -0.058 0.000 1.166 176 D CA 0.415 54.388 54.000 -0.045 0.000 0.881 176 D CB 0.572 41.351 40.800 -0.035 0.000 1.164 176 D HN 0.226 nan 8.370 nan 0.000 0.467 177 E N 2.377 122.544 120.200 -0.056 0.000 2.474 177 E HA 0.042 4.451 4.350 0.098 0.000 0.194 177 E C 0.304 176.868 176.600 -0.059 0.000 1.041 177 E CA -0.169 56.193 56.400 -0.062 0.000 0.874 177 E CB 0.395 30.062 29.700 -0.055 0.000 0.914 177 E HN 0.309 nan 8.360 nan 0.000 0.498 178 R N 2.142 122.609 120.500 -0.055 0.000 2.583 178 R HA -0.073 4.326 4.340 0.098 0.000 0.274 178 R C -0.129 176.123 176.300 -0.079 0.000 0.998 178 R CA 0.601 56.663 56.100 -0.062 0.000 1.081 178 R CB 0.056 30.323 30.300 -0.054 0.000 0.940 178 R HN 0.148 nan 8.270 nan 0.000 0.413 179 D N 0.150 120.489 120.400 -0.102 0.000 2.751 179 D HA -0.166 4.533 4.640 0.098 0.000 0.233 179 D C -0.153 176.087 176.300 -0.101 0.000 1.149 179 D CA 1.677 55.598 54.000 -0.133 0.000 0.682 179 D CB -1.155 39.544 40.800 -0.167 0.000 1.068 179 D HN 0.721 nan 8.370 nan 0.000 0.429 180 T N -3.825 110.679 114.554 -0.083 0.000 2.942 180 T HA 0.697 5.106 4.350 0.098 0.000 0.289 180 T C 0.120 174.779 174.700 -0.069 0.000 1.044 180 T CA -0.531 61.515 62.100 -0.090 0.000 1.023 180 T CB 3.330 72.145 68.868 -0.089 0.000 1.123 180 T HN 0.032 nan 8.240 nan 0.000 0.512 181 T N -0.190 114.307 114.554 -0.096 0.000 2.669 181 T HA 0.703 5.111 4.350 0.098 0.000 0.283 181 T C -1.305 173.402 174.700 0.011 0.000 1.019 181 T CA -0.930 61.153 62.100 -0.028 0.000 1.039 181 T CB 1.392 70.264 68.868 0.006 0.000 1.374 181 T HN 0.705 nan 8.240 nan 0.000 0.523 182 M N 1.471 121.120 119.600 0.083 0.000 2.528 182 M HA 0.383 4.922 4.480 0.098 0.000 0.321 182 M C -1.849 174.584 176.300 0.222 0.000 1.153 182 M CA -2.216 53.179 55.300 0.159 0.000 0.951 182 M CB 2.465 35.124 32.600 0.099 0.000 1.705 182 M HN 0.361 nan 8.290 nan 0.000 0.451 183 P HA -0.175 nan 4.420 nan 0.000 0.216 183 P C 1.393 178.778 177.300 0.143 0.000 1.150 183 P CA 1.016 64.271 63.100 0.258 0.000 0.843 183 P CB 0.177 31.989 31.700 0.187 0.000 0.787 184 V N -0.658 119.313 119.914 0.095 0.000 2.548 184 V HA -0.131 4.047 4.120 0.098 0.000 0.249 184 V C 2.060 178.184 176.094 0.051 0.000 1.055 184 V CA 2.104 64.431 62.300 0.045 0.000 1.065 184 V CB -1.208 30.625 31.823 0.018 0.000 0.681 184 V HN 0.045 nan 8.190 nan 0.000 0.462 185 A N -0.265 122.598 122.820 0.071 0.000 1.897 185 A HA -0.159 4.220 4.320 0.098 0.000 0.215 185 A C 2.129 179.763 177.584 0.084 0.000 1.181 185 A CA 2.093 54.166 52.037 0.060 0.000 0.620 185 A CB -0.560 18.475 19.000 0.058 0.000 0.821 185 A HN 0.596 nan 8.150 nan 0.000 0.443 186 M N 0.307 119.985 119.600 0.131 0.000 2.175 186 M HA 0.079 4.618 4.480 0.098 0.000 0.264 186 M C 2.052 178.424 176.300 0.120 0.000 1.063 186 M CA 1.745 57.141 55.300 0.160 0.000 1.119 186 M CB -0.518 32.247 32.600 0.274 0.000 1.377 186 M HN 0.315 nan 8.290 nan 0.000 0.415 187 A N -0.849 122.028 122.820 0.094 0.000 1.902 187 A HA -0.129 4.250 4.320 0.098 0.000 0.217 187 A C 2.205 179.812 177.584 0.040 0.000 1.181 187 A CA 2.283 54.352 52.037 0.053 0.000 0.623 187 A CB -1.395 17.617 19.000 0.019 0.000 0.818 187 A HN 0.577 nan 8.150 nan 0.000 0.443 188 T N -0.488 114.085 114.554 0.031 0.000 2.777 188 T HA -0.092 4.316 4.350 0.098 0.000 0.266 188 T C 2.029 176.743 174.700 0.024 0.000 1.040 188 T CA 1.842 63.950 62.100 0.014 0.000 1.141 188 T CB -0.510 68.357 68.868 -0.002 0.000 0.868 188 T HN 0.522 nan 8.240 nan 0.000 0.444 189 T N 2.445 117.024 114.554 0.042 0.000 2.746 189 T HA -0.040 4.369 4.350 0.098 0.000 0.267 189 T C 1.868 176.614 174.700 0.077 0.000 1.039 189 T CA 0.787 62.922 62.100 0.057 0.000 1.142 189 T CB -0.434 68.484 68.868 0.083 0.000 0.866 189 T HN 0.096 nan 8.240 nan 0.000 0.444 190 L N 1.484 122.757 121.223 0.084 0.000 2.083 190 L HA 0.034 4.433 4.340 0.098 0.000 0.209 190 L C 2.455 179.367 176.870 0.069 0.000 1.083 190 L CA 1.712 56.605 54.840 0.089 0.000 0.752 190 L CB -0.612 41.501 42.059 0.090 0.000 0.899 190 L HN 0.109 nan 8.230 nan 0.000 0.433 191 R N -0.219 120.310 120.500 0.049 0.000 2.070 191 R HA -0.192 4.207 4.340 0.098 0.000 0.233 191 R C 2.278 178.595 176.300 0.028 0.000 1.137 191 R CA 1.920 58.038 56.100 0.031 0.000 0.945 191 R CB -0.259 30.049 30.300 0.014 0.000 0.845 191 R HN 0.317 nan 8.270 nan 0.000 0.430 192 K N 0.316 120.732 120.400 0.026 0.000 2.113 192 K HA -0.168 4.211 4.320 0.098 0.000 0.208 192 K C 2.146 178.774 176.600 0.047 0.000 1.047 192 K CA 1.685 57.986 56.287 0.023 0.000 0.928 192 K CB -0.180 32.323 32.500 0.006 0.000 0.716 192 K HN 0.285 nan 8.250 nan 0.000 0.446 193 L N 0.467 121.735 121.223 0.075 0.000 2.072 193 L HA -0.122 4.277 4.340 0.098 0.000 0.205 193 L C 2.176 179.091 176.870 0.074 0.000 1.079 193 L CA 0.887 55.790 54.840 0.104 0.000 0.752 193 L CB -0.188 41.953 42.059 0.137 0.000 0.906 193 L HN 0.158 nan 8.230 nan 0.000 0.436 194 L N -1.010 120.250 121.223 0.060 0.000 2.418 194 L HA -0.029 4.370 4.340 0.098 0.000 0.218 194 L C 1.860 178.739 176.870 0.016 0.000 1.125 194 L CA 1.311 56.177 54.840 0.043 0.000 0.835 194 L CB -0.310 41.779 42.059 0.050 0.000 0.953 194 L HN 0.438 nan 8.230 nan 0.000 0.454 195 T N -5.669 108.893 114.554 0.013 0.000 3.046 195 T HA 0.207 4.616 4.350 0.098 0.000 0.270 195 T C 1.054 175.753 174.700 -0.002 0.000 0.920 195 T CA 0.289 62.387 62.100 -0.004 0.000 0.874 195 T CB 0.106 68.965 68.868 -0.015 0.000 1.214 195 T HN 0.130 nan 8.240 nan 0.000 0.536 196 G N 1.172 109.976 108.800 0.008 0.000 2.418 196 G HA2 0.295 4.314 3.960 0.098 0.000 0.276 196 G HA3 0.295 4.314 3.960 0.098 0.000 0.276 196 G C 0.457 175.360 174.900 0.005 0.000 1.442 196 G CA -0.213 44.889 45.100 0.004 0.000 1.066 196 G HN 0.239 nan 8.290 nan 0.000 0.553 197 E N -0.668 119.536 120.200 0.005 0.000 2.501 197 E HA 0.076 4.485 4.350 0.098 0.000 0.201 197 E C 2.185 178.798 176.600 0.022 0.000 1.016 197 E CA -0.498 55.908 56.400 0.009 0.000 0.920 197 E CB 0.462 30.164 29.700 0.004 0.000 1.023 197 E HN 0.257 nan 8.360 nan 0.000 0.474 198 L N 0.217 121.458 121.223 0.030 0.000 2.043 198 L HA -0.102 4.297 4.340 0.098 0.000 0.212 198 L C 0.730 177.651 176.870 0.084 0.000 1.075 198 L CA 1.689 56.559 54.840 0.052 0.000 0.752 198 L CB -0.043 42.051 42.059 0.058 0.000 0.891 198 L HN 0.016 nan 8.230 nan 0.000 0.432 199 L N -1.816 119.451 121.223 0.074 0.000 2.303 199 L HA 0.375 4.774 4.340 0.098 0.000 0.266 199 L C 0.576 177.467 176.870 0.034 0.000 1.011 199 L CA -0.704 54.176 54.840 0.067 0.000 0.818 199 L CB 1.457 43.556 42.059 0.066 0.000 1.326 199 L HN 0.038 nan 8.230 nan 0.000 0.435 200 T N -1.684 112.884 114.554 0.024 0.000 2.701 200 T HA 0.071 4.480 4.350 0.098 0.000 0.303 200 T C 0.911 175.607 174.700 -0.006 0.000 1.030 200 T CA -0.390 61.714 62.100 0.007 0.000 1.010 200 T CB 0.718 69.588 68.868 0.003 0.000 1.007 200 T HN 0.509 nan 8.240 nan 0.000 0.532 201 L N 1.289 122.503 121.223 -0.014 0.000 2.046 201 L HA 0.116 4.514 4.340 0.098 0.000 0.208 201 L C 2.754 179.601 176.870 -0.039 0.000 1.077 201 L CA 2.295 57.121 54.840 -0.025 0.000 0.747 201 L CB -1.483 40.561 42.059 -0.025 0.000 0.896 201 L HN 0.912 nan 8.230 nan 0.000 0.432 202 A N -1.259 121.536 122.820 -0.041 0.000 1.902 202 A HA -0.192 4.187 4.320 0.098 0.000 0.217 202 A C 2.386 179.915 177.584 -0.091 0.000 1.181 202 A CA 2.088 54.087 52.037 -0.063 0.000 0.623 202 A CB -0.997 17.972 19.000 -0.051 0.000 0.818 202 A HN 0.545 nan 8.150 nan 0.000 0.443 203 S N -0.592 115.069 115.700 -0.065 0.000 2.368 203 S HA -0.123 4.406 4.470 0.098 0.000 0.224 203 S C 2.057 176.614 174.600 -0.071 0.000 1.029 203 S CA 1.296 59.453 58.200 -0.072 0.000 0.988 203 S CB -0.293 62.897 63.200 -0.017 0.000 0.838 203 S HN 0.601 nan 8.310 nan 0.000 0.462 204 R N 0.817 121.295 120.500 -0.038 0.000 2.091 204 R HA -0.107 4.291 4.340 0.098 0.000 0.238 204 R C 2.568 178.838 176.300 -0.051 0.000 1.136 204 R CA 1.381 57.468 56.100 -0.022 0.000 0.959 204 R CB -0.270 30.022 30.300 -0.013 0.000 0.856 204 R HN 0.257 nan 8.270 nan 0.000 0.437 205 Q N 0.623 120.376 119.800 -0.079 0.000 2.079 205 Q HA -0.199 4.199 4.340 0.098 0.000 0.200 205 Q C 2.021 177.915 176.000 -0.178 0.000 0.974 205 Q CA 1.679 57.425 55.803 -0.095 0.000 0.840 205 Q CB -0.077 28.609 28.738 -0.087 0.000 0.898 205 Q HN 0.132 nan 8.270 nan 0.000 0.430 206 Q N -0.355 119.270 119.800 -0.292 0.000 2.084 206 Q HA -0.144 4.254 4.340 0.098 0.000 0.202 206 Q C 1.822 177.437 176.000 -0.642 0.000 0.978 206 Q CA 1.534 56.974 55.803 -0.605 0.000 0.844 206 Q CB -0.595 27.684 28.738 -0.766 0.000 0.898 206 Q HN 0.448 nan 8.270 nan 0.000 0.426 207 L N -0.139 120.903 121.223 -0.302 0.000 2.042 207 L HA -0.078 4.320 4.340 0.098 0.000 0.210 207 L C 2.199 179.114 176.870 0.075 0.000 1.076 207 L CA 1.786 56.633 54.840 0.011 0.000 0.749 207 L CB -0.539 41.577 42.059 0.094 0.000 0.893 207 L HN 0.501 nan 8.230 nan 0.000 0.432 208 I N -1.413 119.172 120.570 0.025 0.000 2.716 208 I HA -0.175 4.054 4.170 0.098 0.000 0.259 208 I C 1.643 177.822 176.117 0.102 0.000 1.172 208 I CA 0.797 62.161 61.300 0.107 0.000 1.478 208 I CB -0.188 37.890 38.000 0.130 0.000 1.104 208 I HN 0.264 nan 8.210 nan 0.000 0.439 209 D N 0.646 121.043 120.400 -0.004 0.000 2.123 209 D HA -0.236 4.463 4.640 0.098 0.000 0.196 209 D C 1.852 178.185 176.300 0.055 0.000 0.992 209 D CA 1.233 55.217 54.000 -0.027 0.000 0.833 209 D CB -0.274 40.430 40.800 -0.160 0.000 0.954 209 D HN 0.417 nan 8.370 nan 0.000 0.455 210 W N 0.796 122.105 121.300 0.016 0.000 2.355 210 W HA -0.033 4.679 4.660 0.086 0.000 0.309 210 W C 2.432 178.947 176.519 -0.007 0.000 1.206 210 W CA 0.555 57.899 57.345 -0.002 0.000 1.284 210 W CB -1.008 28.447 29.460 -0.010 0.000 1.145 210 W HN 0.091 nan 8.180 nan 0.000 0.502 211 M N -0.141 119.600 119.600 0.235 0.000 2.159 211 M HA -0.180 4.359 4.480 0.098 0.000 0.263 211 M C 1.751 178.084 176.300 0.055 0.000 1.063 211 M CA 1.610 56.987 55.300 0.128 0.000 1.110 211 M CB -0.706 31.969 32.600 0.126 0.000 1.374 211 M HN 0.003 nan 8.290 nan 0.000 0.411 212 E N 0.681 120.897 120.200 0.027 0.000 2.110 212 E HA -0.116 4.292 4.350 0.098 0.000 0.193 212 E C 1.749 178.316 176.600 -0.055 0.000 0.988 212 E CA 1.172 57.513 56.400 -0.097 0.000 0.804 212 E CB -0.148 29.462 29.700 -0.150 0.000 0.745 212 E HN 0.504 nan 8.360 nan 0.000 0.458 213 A N 1.614 124.446 122.820 0.019 0.000 2.276 213 A HA -0.050 4.328 4.320 0.098 0.000 0.212 213 A C 0.417 178.018 177.584 0.029 0.000 1.230 213 A CA -0.112 51.943 52.037 0.030 0.000 0.844 213 A CB -0.214 18.833 19.000 0.079 0.000 0.860 213 A HN 0.057 nan 8.150 nan 0.000 0.486 214 D N 0.285 120.698 120.400 0.020 0.000 2.601 214 D HA -0.035 4.663 4.640 0.098 0.000 0.229 214 D C 0.877 177.182 176.300 0.008 0.000 1.140 214 D CA 0.914 54.923 54.000 0.016 0.000 0.862 214 D CB 0.529 41.332 40.800 0.004 0.000 1.192 214 D HN 0.318 nan 8.370 nan 0.000 0.480 215 K N 1.387 121.794 120.400 0.013 0.000 2.425 215 K HA 0.090 4.468 4.320 0.098 0.000 0.201 215 K C 0.601 177.208 176.600 0.013 0.000 1.128 215 K CA 0.063 56.358 56.287 0.012 0.000 1.000 215 K CB 0.842 33.353 32.500 0.020 0.000 0.961 215 K HN 0.357 nan 8.250 nan 0.000 0.555 216 V N -2.323 117.600 119.914 0.014 0.000 2.843 216 V HA 0.572 4.751 4.120 0.098 0.000 0.366 216 V C 0.065 176.159 176.094 -0.000 0.000 1.283 216 V CA -0.302 62.006 62.300 0.014 0.000 1.303 216 V CB 0.667 32.508 31.823 0.031 0.000 1.418 216 V HN 0.042 nan 8.190 nan 0.000 0.598 217 A N -0.155 122.662 122.820 -0.005 0.000 2.568 217 A HA 0.677 5.055 4.320 0.098 0.000 0.287 217 A C 1.629 179.203 177.584 -0.016 0.000 0.967 217 A CA 0.482 52.512 52.037 -0.011 0.000 1.004 217 A CB 0.141 19.135 19.000 -0.010 0.000 1.233 217 A HN 0.758 nan 8.150 nan 0.000 0.513 218 G N 1.372 110.162 108.800 -0.016 0.000 2.443 218 G HA2 -0.016 4.003 3.960 0.098 0.000 0.219 218 G HA3 -0.016 4.003 3.960 0.098 0.000 0.219 218 G C -0.459 174.425 174.900 -0.026 0.000 1.131 218 G CA 1.225 46.312 45.100 -0.021 0.000 0.775 218 G HN 0.495 nan 8.290 nan 0.000 0.547 219 P HA 0.252 nan 4.420 nan 0.000 0.261 219 P C 0.923 178.205 177.300 -0.031 0.000 1.268 219 P CA 0.041 63.125 63.100 -0.027 0.000 0.833 219 P CB 0.455 32.142 31.700 -0.021 0.000 1.231 220 L N -1.339 119.866 121.223 -0.030 0.000 2.617 220 L HA 0.254 4.652 4.340 0.098 0.000 0.193 220 L C 2.187 179.036 176.870 -0.034 0.000 1.655 220 L CA -0.500 54.321 54.840 -0.032 0.000 3.079 220 L CB -0.982 41.060 42.059 -0.027 0.000 2.896 220 L HN -0.270 nan 8.230 nan 0.000 0.876 221 L N -0.115 121.094 121.223 -0.023 0.000 2.042 221 L HA -0.167 4.232 4.340 0.098 0.000 0.210 221 L C 2.776 179.624 176.870 -0.037 0.000 1.076 221 L CA 1.365 56.194 54.840 -0.018 0.000 0.749 221 L CB -0.576 41.496 42.059 0.021 0.000 0.893 221 L HN 0.380 nan 8.230 nan 0.000 0.432 222 R N -0.528 119.953 120.500 -0.032 0.000 2.105 222 R HA -0.181 4.217 4.340 0.098 0.000 0.239 222 R C 2.561 178.825 176.300 -0.060 0.000 1.135 222 R CA 1.403 57.478 56.100 -0.042 0.000 0.967 222 R CB -0.594 29.684 30.300 -0.037 0.000 0.861 222 R HN 0.286 nan 8.270 nan 0.000 0.442 223 S N 0.559 116.225 115.700 -0.056 0.000 2.393 223 S HA -0.250 4.279 4.470 0.098 0.000 0.234 223 S C 1.563 176.109 174.600 -0.089 0.000 1.064 223 S CA 1.830 59.992 58.200 -0.064 0.000 1.088 223 S CB -0.088 63.079 63.200 -0.055 0.000 0.939 223 S HN 0.519 nan 8.310 nan 0.000 0.448 224 A N -0.324 122.431 122.820 -0.109 0.000 2.574 224 A HA 0.571 4.950 4.320 0.098 0.000 0.283 224 A C 0.008 177.450 177.584 -0.236 0.000 1.270 224 A CA -0.471 51.474 52.037 -0.153 0.000 0.945 224 A CB -0.015 18.902 19.000 -0.139 0.000 1.127 224 A HN 0.483 nan 8.150 nan 0.000 0.522 225 L N 1.309 122.402 121.223 -0.217 0.000 2.307 225 L HA 0.638 5.037 4.340 0.098 0.000 0.282 225 L C -2.500 174.177 176.870 -0.321 0.000 1.051 225 L CA -1.657 52.992 54.840 -0.317 0.000 0.804 225 L CB 1.477 43.446 42.059 -0.151 0.000 1.197 225 L HN 0.041 nan 8.230 nan 0.000 0.431 226 P HA 0.436 nan 4.420 nan 0.000 0.287 226 P C -1.185 176.039 177.300 -0.127 0.000 1.270 226 P CA -0.684 62.208 63.100 -0.348 0.000 0.844 226 P CB 1.212 32.620 31.700 -0.487 0.000 1.068 227 A N 1.091 123.888 122.820 -0.038 0.000 2.583 227 A HA 0.351 4.730 4.320 0.098 0.000 0.231 227 A C 1.557 179.233 177.584 0.153 0.000 1.065 227 A CA 1.136 53.199 52.037 0.043 0.000 0.760 227 A CB -1.469 17.542 19.000 0.019 0.000 1.001 227 A HN 0.991 nan 8.150 nan 0.000 0.509 228 G N -0.137 108.745 108.800 0.137 0.000 2.347 228 G HA2 -0.273 3.746 3.960 0.098 0.000 0.247 228 G HA3 -0.273 3.746 3.960 0.098 0.000 0.247 228 G C 0.104 175.117 174.900 0.187 0.000 1.037 228 G CA 0.500 45.690 45.100 0.149 0.000 0.622 228 G HN 0.905 nan 8.290 nan 0.000 0.521 229 W N 0.910 122.178 121.300 -0.054 0.000 2.181 229 W HA 0.630 5.345 4.660 0.091 0.000 0.335 229 W C 0.574 177.105 176.519 0.020 0.000 1.310 229 W CA -0.661 56.651 57.345 -0.055 0.000 1.226 229 W CB 0.047 29.428 29.460 -0.132 0.000 1.155 229 W HN 0.163 nan 8.180 nan 0.000 0.565 230 F N 5.180 125.133 119.950 0.005 0.000 2.385 230 F HA 0.548 5.129 4.527 0.091 0.000 0.336 230 F C -0.664 175.173 175.800 0.062 0.000 1.100 230 F CA -1.297 56.710 58.000 0.012 0.000 1.116 230 F CB 0.548 39.521 39.000 -0.045 0.000 1.166 230 F HN 0.126 nan 8.300 nan 0.000 0.511 231 I N 5.241 125.564 120.570 -0.411 0.000 2.548 231 I HA 0.679 4.908 4.170 0.098 0.000 0.287 231 I C -1.699 174.191 176.117 -0.380 0.000 1.103 231 I CA -0.294 60.912 61.300 -0.157 0.000 1.049 231 I CB 1.561 39.537 38.000 -0.040 0.000 1.232 231 I HN 0.740 nan 8.210 nan 0.000 0.429 232 A N 5.797 128.586 122.820 -0.051 0.000 2.319 232 A HA 0.837 5.216 4.320 0.098 0.000 0.310 232 A C -1.468 176.159 177.584 0.073 0.000 1.152 232 A CA -0.373 51.663 52.037 -0.003 0.000 0.783 232 A CB 0.633 19.739 19.000 0.177 0.000 1.184 232 A HN 0.719 nan 8.150 nan 0.000 0.474 233 D N 0.975 121.398 120.400 0.038 0.000 2.610 233 D HA 0.742 5.441 4.640 0.098 0.000 0.271 233 D C -0.977 175.344 176.300 0.035 0.000 1.174 233 D CA -0.716 53.311 54.000 0.045 0.000 0.949 233 D CB 1.252 42.069 40.800 0.029 0.000 1.430 233 D HN 0.248 nan 8.370 nan 0.000 0.467 234 K N -0.192 120.224 120.400 0.027 0.000 2.535 234 K HA 0.544 4.922 4.320 0.098 0.000 0.250 234 K C -1.212 175.392 176.600 0.007 0.000 0.948 234 K CA -0.406 55.891 56.287 0.016 0.000 0.796 234 K CB 1.610 34.121 32.500 0.018 0.000 1.216 234 K HN 0.608 nan 8.250 nan 0.000 0.432 235 S N 1.334 117.035 115.700 0.002 0.000 2.722 235 S HA 0.941 5.470 4.470 0.098 0.000 0.292 235 S C 0.062 174.674 174.600 0.020 0.000 1.135 235 S CA -0.484 57.716 58.200 0.000 0.000 1.003 235 S CB 1.696 64.890 63.200 -0.010 0.000 1.067 235 S HN 0.754 nan 8.310 nan 0.000 0.546 236 G N -0.885 107.939 108.800 0.040 0.000 2.718 236 G HA2 0.756 4.775 3.960 0.098 0.000 0.295 236 G HA3 0.756 4.775 3.960 0.098 0.000 0.295 236 G C -1.415 173.521 174.900 0.060 0.000 1.421 236 G CA -0.491 44.650 45.100 0.068 0.000 0.902 236 G HN 1.243 nan 8.290 nan 0.000 0.501 237 A N -0.366 122.479 122.820 0.041 0.000 2.515 237 A HA 1.015 5.394 4.320 0.098 0.000 0.298 237 A C 0.128 177.734 177.584 0.036 0.000 1.059 237 A CA 0.092 52.148 52.037 0.031 0.000 0.698 237 A CB 1.882 20.876 19.000 -0.009 0.000 1.289 237 A HN 2.021 nan 8.150 nan 0.000 0.404 238 G N -0.119 108.708 108.800 0.045 0.000 3.021 238 G HA2 0.630 4.649 3.960 0.098 0.000 0.290 238 G HA3 0.630 4.649 3.960 0.098 0.000 0.290 238 G C -0.878 174.043 174.900 0.035 0.000 1.291 238 G CA -0.607 44.519 45.100 0.043 0.000 0.834 238 G HN 0.735 nan 8.290 nan 0.000 0.564 239 E N -0.294 119.926 120.200 0.034 0.000 2.322 239 E HA 0.423 4.832 4.350 0.098 0.000 0.257 239 E C -0.346 176.276 176.600 0.036 0.000 1.155 239 E CA -0.639 55.779 56.400 0.030 0.000 0.936 239 E CB 0.928 30.643 29.700 0.025 0.000 1.130 239 E HN 0.482 nan 8.360 nan 0.000 0.465 240 R N -0.640 119.879 120.500 0.032 0.000 3.525 240 R HA -0.213 4.186 4.340 0.098 0.000 0.276 240 R C 0.799 177.126 176.300 0.045 0.000 1.116 240 R CA 0.547 56.667 56.100 0.035 0.000 0.745 240 R CB -2.105 28.215 30.300 0.033 0.000 1.185 240 R HN 1.062 nan 8.270 nan 0.000 0.454 241 G N -0.828 107.997 108.800 0.042 0.000 2.168 241 G HA2 -0.398 3.621 3.960 0.098 0.000 0.263 241 G HA3 -0.398 3.621 3.960 0.098 0.000 0.263 241 G C 0.096 175.034 174.900 0.063 0.000 0.977 241 G CA 0.482 45.610 45.100 0.046 0.000 0.659 241 G HN 1.007 nan 8.290 nan 0.000 0.533 242 S N -0.659 115.085 115.700 0.072 0.000 2.533 242 S HA 0.692 5.221 4.470 0.098 0.000 0.282 242 S C 0.108 174.768 174.600 0.099 0.000 1.304 242 S CA 0.264 58.526 58.200 0.104 0.000 1.063 242 S CB 2.161 65.427 63.200 0.110 0.000 0.881 242 S HN 0.843 nan 8.310 nan 0.000 0.493 243 R N 1.107 121.677 120.500 0.117 0.000 2.774 243 R HA 0.831 5.229 4.340 0.098 0.000 0.272 243 R C -0.271 176.097 176.300 0.115 0.000 1.000 243 R CA 0.239 56.392 56.100 0.088 0.000 0.906 243 R CB 1.945 32.272 30.300 0.045 0.000 1.227 243 R HN 1.109 nan 8.270 nan 0.000 0.468 244 G N 1.341 110.182 108.800 0.068 0.000 2.506 244 G HA2 0.548 4.567 3.960 0.098 0.000 0.292 244 G HA3 0.548 4.567 3.960 0.098 0.000 0.292 244 G C -1.912 172.914 174.900 -0.123 0.000 1.425 244 G CA -0.365 44.699 45.100 -0.060 0.000 0.788 244 G HN 0.652 nan 8.290 nan 0.000 0.490 245 I N -0.238 120.172 120.570 -0.267 0.000 2.918 245 I HA 0.728 4.957 4.170 0.098 0.000 0.301 245 I C -1.268 174.723 176.117 -0.211 0.000 1.312 245 I CA -1.411 59.792 61.300 -0.162 0.000 1.007 245 I CB 2.351 40.302 38.000 -0.082 0.000 1.281 245 I HN 0.777 nan 8.210 nan 0.000 0.440 246 I N 3.953 124.469 120.570 -0.090 0.000 2.608 246 I HA 0.987 5.216 4.170 0.098 0.000 0.295 246 I C -1.178 174.955 176.117 0.026 0.000 1.049 246 I CA -0.447 60.831 61.300 -0.036 0.000 1.063 246 I CB 1.931 39.940 38.000 0.016 0.000 1.248 246 I HN 0.703 nan 8.210 nan 0.000 0.424 247 A N 4.097 126.954 122.820 0.061 0.000 2.589 247 A HA 0.865 5.244 4.320 0.098 0.000 0.296 247 A C -1.243 176.429 177.584 0.146 0.000 1.062 247 A CA -0.433 51.666 52.037 0.104 0.000 0.686 247 A CB 1.584 20.647 19.000 0.106 0.000 1.282 247 A HN 1.309 nan 8.150 nan 0.000 0.404 248 A N 1.686 124.617 122.820 0.186 0.000 2.303 248 A HA 0.830 5.209 4.320 0.098 0.000 0.320 248 A C -0.328 177.450 177.584 0.323 0.000 1.192 248 A CA -0.276 51.896 52.037 0.224 0.000 0.821 248 A CB 0.189 19.307 19.000 0.197 0.000 1.188 248 A HN 2.131 nan 8.150 nan 0.000 0.492 249 L N 0.204 121.626 121.223 0.332 0.000 2.491 249 L HA 1.079 5.478 4.340 0.098 0.000 0.254 249 L C -0.167 176.856 176.870 0.254 0.000 1.048 249 L CA -0.542 54.517 54.840 0.364 0.000 0.855 249 L CB 1.855 44.122 42.059 0.347 0.000 1.466 249 L HN 1.336 nan 8.230 nan 0.000 0.409 250 G N -0.273 108.510 108.800 -0.029 0.000 2.322 250 G HA2 0.440 4.459 3.960 0.098 0.000 0.295 250 G HA3 0.440 4.459 3.960 0.098 0.000 0.295 250 G C -3.434 170.594 174.900 -1.452 0.000 1.369 250 G CA -0.499 44.172 45.100 -0.715 0.000 0.821 250 G HN 0.580 nan 8.290 nan 0.000 0.536 251 P HA 0.282 nan 4.420 nan 0.000 0.274 251 P C -0.733 176.163 177.300 -0.672 0.000 1.246 251 P CA 0.444 62.513 63.100 -1.718 0.000 0.795 251 P CB 0.627 31.690 31.700 -1.063 0.000 1.006 252 D N -0.108 120.056 120.400 -0.394 0.000 2.723 252 D HA -0.170 4.529 4.640 0.098 0.000 0.236 252 D C 1.073 177.302 176.300 -0.119 0.000 1.138 252 D CA 1.699 55.597 54.000 -0.170 0.000 0.676 252 D CB -2.122 38.591 40.800 -0.145 0.000 1.069 252 D HN 0.862 nan 8.370 nan 0.000 0.430 253 G N 0.100 108.860 108.800 -0.066 0.000 2.212 253 G HA2 -0.376 3.643 3.960 0.098 0.000 0.267 253 G HA3 -0.376 3.643 3.960 0.098 0.000 0.267 253 G C 0.245 175.159 174.900 0.023 0.000 1.002 253 G CA 1.143 46.288 45.100 0.075 0.000 0.729 253 G HN 0.687 nan 8.290 nan 0.000 0.517 254 K N 0.513 120.829 120.400 -0.140 0.000 2.427 254 K HA 0.547 4.926 4.320 0.098 0.000 0.252 254 K C -2.868 173.523 176.600 -0.348 0.000 0.931 254 K CA -2.327 53.766 56.287 -0.323 0.000 0.793 254 K CB 2.969 35.334 32.500 -0.225 0.000 1.211 254 K HN -0.014 nan 8.250 nan 0.000 0.426 255 P HA 0.076 nan 4.420 nan 0.000 0.281 255 P C -0.256 176.982 177.300 -0.104 0.000 1.252 255 P CA -0.196 62.760 63.100 -0.240 0.000 0.778 255 P CB 1.387 32.886 31.700 -0.335 0.000 0.895 256 S N 2.629 118.362 115.700 0.055 0.000 2.604 256 S HA 0.270 4.799 4.470 0.098 0.000 0.235 256 S C 0.638 175.301 174.600 0.104 0.000 1.043 256 S CA -0.387 57.858 58.200 0.076 0.000 0.997 256 S CB 0.353 63.623 63.200 0.117 0.000 0.956 256 S HN 0.371 nan 8.310 nan 0.000 0.535 257 R N 0.242 120.864 120.500 0.204 0.000 2.808 257 R HA 0.604 5.003 4.340 0.098 0.000 0.272 257 R C -1.477 174.918 176.300 0.158 0.000 0.995 257 R CA -0.785 55.392 56.100 0.128 0.000 0.917 257 R CB 1.420 31.742 30.300 0.036 0.000 1.217 257 R HN 0.169 nan 8.270 nan 0.000 0.471 258 I N 2.353 122.975 120.570 0.087 0.000 2.377 258 I HA 0.386 4.615 4.170 0.098 0.000 0.293 258 I C -0.398 175.765 176.117 0.078 0.000 0.987 258 I CA -0.694 60.659 61.300 0.088 0.000 1.185 258 I CB 1.760 39.788 38.000 0.046 0.000 1.341 258 I HN 0.271 nan 8.210 nan 0.000 0.455 259 V N 7.094 127.074 119.914 0.109 0.000 2.588 259 V HA 0.548 4.726 4.120 0.098 0.000 0.304 259 V C -0.321 175.807 176.094 0.057 0.000 1.042 259 V CA -0.610 61.758 62.300 0.113 0.000 0.877 259 V CB 2.868 34.825 31.823 0.223 0.000 0.996 259 V HN 0.453 nan 8.190 nan 0.000 0.425 260 V N 6.338 126.262 119.914 0.018 0.000 2.623 260 V HA 0.590 4.769 4.120 0.098 0.000 0.304 260 V C -0.704 175.328 176.094 -0.103 0.000 1.054 260 V CA -0.378 61.868 62.300 -0.089 0.000 0.882 260 V CB 2.023 33.805 31.823 -0.069 0.000 1.002 260 V HN 0.701 nan 8.190 nan 0.000 0.424 261 I N 4.923 125.317 120.570 -0.294 0.000 2.499 261 I HA 0.556 4.785 4.170 0.098 0.000 0.288 261 I C -1.450 174.346 176.117 -0.535 0.000 1.048 261 I CA -0.556 60.604 61.300 -0.234 0.000 1.062 261 I CB 2.124 40.067 38.000 -0.095 0.000 1.238 261 I HN 0.473 nan 8.210 nan 0.000 0.426 262 Y N 3.007 123.123 120.300 -0.307 0.000 2.536 262 Y HA 0.698 5.267 4.550 0.032 0.000 0.347 262 Y C 0.254 175.851 175.900 -0.505 0.000 1.000 262 Y CA -0.808 57.024 58.100 -0.447 0.000 1.051 262 Y CB 2.445 40.492 38.460 -0.688 0.000 1.259 262 Y HN 0.407 nan 8.280 nan 0.000 0.468 263 T N 0.608 115.159 114.554 -0.004 0.000 2.923 263 T HA 0.668 5.077 4.350 0.098 0.000 0.311 263 T C -1.422 173.427 174.700 0.248 0.000 1.183 263 T CA -0.330 61.843 62.100 0.121 0.000 1.020 263 T CB 1.594 70.512 68.868 0.084 0.000 1.165 263 T HN 0.711 nan 8.240 nan 0.000 0.482 264 T N 1.056 115.790 114.554 0.300 0.000 2.885 264 T HA 0.598 5.007 4.350 0.098 0.000 0.322 264 T C 0.688 175.485 174.700 0.161 0.000 1.387 264 T CA 0.934 63.171 62.100 0.228 0.000 1.041 264 T CB 0.853 69.880 68.868 0.265 0.000 1.287 264 T HN 1.744 nan 8.240 nan 0.000 0.491 265 G N 1.863 110.725 108.800 0.104 0.000 2.232 265 G HA2 -0.197 3.822 3.960 0.098 0.000 0.226 265 G HA3 -0.197 3.822 3.960 0.098 0.000 0.226 265 G C 0.440 175.378 174.900 0.063 0.000 0.996 265 G CA 0.589 45.733 45.100 0.073 0.000 0.626 265 G HN 1.358 nan 8.290 nan 0.000 0.509 266 S N 0.049 115.790 115.700 0.069 0.000 2.576 266 S HA 0.478 5.007 4.470 0.098 0.000 0.276 266 S C 1.248 175.872 174.600 0.040 0.000 1.339 266 S CA 0.826 59.058 58.200 0.054 0.000 1.039 266 S CB 1.227 64.461 63.200 0.056 0.000 0.902 266 S HN 0.436 nan 8.310 nan 0.000 0.516 267 Q N 2.184 122.003 119.800 0.032 0.000 2.384 267 Q HA 0.265 4.664 4.340 0.098 0.000 0.207 267 Q C 1.141 177.153 176.000 0.020 0.000 0.904 267 Q CA 0.143 55.961 55.803 0.025 0.000 0.933 267 Q CB 0.184 28.935 28.738 0.021 0.000 1.077 267 Q HN 0.860 nan 8.270 nan 0.000 0.522 268 A N 1.506 124.338 122.820 0.021 0.000 2.422 268 A HA 0.031 4.410 4.320 0.098 0.000 0.278 268 A C 0.797 178.389 177.584 0.013 0.000 1.181 268 A CA 0.648 52.694 52.037 0.015 0.000 0.866 268 A CB -0.267 18.741 19.000 0.014 0.000 1.113 268 A HN 0.349 nan 8.150 nan 0.000 0.523 269 T N -2.988 111.571 114.554 0.009 0.000 2.847 269 T HA 0.371 4.780 4.350 0.098 0.000 0.279 269 T C 0.986 175.690 174.700 0.006 0.000 0.984 269 T CA 0.326 62.430 62.100 0.007 0.000 0.988 269 T CB 0.605 69.475 68.868 0.004 0.000 1.040 269 T HN 0.683 nan 8.240 nan 0.000 0.528 270 M N 0.695 120.298 119.600 0.005 0.000 2.117 270 M HA -0.021 4.518 4.480 0.098 0.000 0.262 270 M C 1.230 177.529 176.300 -0.001 0.000 1.065 270 M CA 1.847 57.149 55.300 0.003 0.000 1.114 270 M CB -1.116 31.485 32.600 0.001 0.000 1.361 270 M HN 0.691 nan 8.290 nan 0.000 0.408 271 D N 0.176 120.575 120.400 -0.003 0.000 2.183 271 D HA -0.125 4.574 4.640 0.098 0.000 0.203 271 D C 1.898 178.193 176.300 -0.008 0.000 0.969 271 D CA 1.387 55.383 54.000 -0.007 0.000 0.842 271 D CB -0.242 40.554 40.800 -0.007 0.000 0.957 271 D HN 0.637 nan 8.370 nan 0.000 0.484 272 E N 1.356 121.553 120.200 -0.005 0.000 2.007 272 E HA -0.186 4.223 4.350 0.098 0.000 0.194 272 E C 2.050 178.645 176.600 -0.009 0.000 0.999 272 E CA 0.690 57.086 56.400 -0.007 0.000 0.811 272 E CB -0.482 29.216 29.700 -0.003 0.000 0.762 272 E HN 0.221 nan 8.360 nan 0.000 0.450 273 R N 1.006 121.504 120.500 -0.002 0.000 2.134 273 R HA -0.191 4.208 4.340 0.098 0.000 0.248 273 R C 2.289 178.582 176.300 -0.013 0.000 1.143 273 R CA 1.739 57.837 56.100 -0.003 0.000 0.957 273 R CB -0.695 29.610 30.300 0.009 0.000 0.867 273 R HN 0.205 nan 8.270 nan 0.000 0.441 274 N N 0.416 119.109 118.700 -0.012 0.000 2.036 274 N HA -0.189 4.610 4.740 0.098 0.000 0.199 274 N C 1.735 177.229 175.510 -0.027 0.000 1.036 274 N CA 1.361 54.400 53.050 -0.019 0.000 0.870 274 N CB -0.293 38.184 38.487 -0.017 0.000 1.055 274 N HN 0.120 nan 8.380 nan 0.000 0.436 275 R N 0.862 121.347 120.500 -0.025 0.000 2.096 275 R HA -0.069 4.330 4.340 0.098 0.000 0.240 275 R C 1.997 178.274 176.300 -0.039 0.000 1.139 275 R CA 1.062 57.143 56.100 -0.031 0.000 0.952 275 R CB -0.973 29.311 30.300 -0.026 0.000 0.854 275 R HN 0.435 nan 8.270 nan 0.000 0.436 276 Q N 0.184 119.963 119.800 -0.036 0.000 2.197 276 Q HA -0.078 4.320 4.340 0.098 0.000 0.207 276 Q C 2.227 178.189 176.000 -0.063 0.000 0.984 276 Q CA 1.254 57.029 55.803 -0.046 0.000 0.869 276 Q CB -0.194 28.522 28.738 -0.036 0.000 0.906 276 Q HN 0.446 nan 8.270 nan 0.000 0.426 277 I N -0.465 120.072 120.570 -0.056 0.000 2.494 277 I HA -0.097 4.132 4.170 0.098 0.000 0.250 277 I C 2.220 178.298 176.117 -0.065 0.000 1.112 277 I CA 0.630 61.891 61.300 -0.065 0.000 1.438 277 I CB -0.397 37.571 38.000 -0.053 0.000 1.111 277 I HN 0.004 nan 8.210 nan 0.000 0.431 278 A N 0.878 123.665 122.820 -0.056 0.000 1.892 278 A HA -0.290 4.088 4.320 0.098 0.000 0.218 278 A C 2.185 179.727 177.584 -0.070 0.000 1.188 278 A CA 2.147 54.149 52.037 -0.059 0.000 0.631 278 A CB -0.685 18.283 19.000 -0.054 0.000 0.822 278 A HN 0.410 nan 8.150 nan 0.000 0.447 279 E N -0.462 119.696 120.200 -0.070 0.000 2.085 279 E HA -0.166 4.243 4.350 0.098 0.000 0.194 279 E C 1.818 178.362 176.600 -0.094 0.000 0.994 279 E CA 1.453 57.808 56.400 -0.076 0.000 0.801 279 E CB -0.266 29.393 29.700 -0.069 0.000 0.743 279 E HN 0.716 nan 8.360 nan 0.000 0.453 280 I N -0.146 120.351 120.570 -0.121 0.000 2.361 280 I HA -0.176 4.052 4.170 0.098 0.000 0.251 280 I C 2.281 178.321 176.117 -0.128 0.000 1.133 280 I CA 1.110 62.301 61.300 -0.181 0.000 1.413 280 I CB -0.248 37.586 38.000 -0.277 0.000 1.073 280 I HN 0.184 nan 8.210 nan 0.000 0.424 281 G N 0.030 108.783 108.800 -0.079 0.000 2.494 281 G HA2 -0.017 4.002 3.960 0.098 0.000 0.216 281 G HA3 -0.017 4.002 3.960 0.098 0.000 0.216 281 G C 1.839 176.703 174.900 -0.060 0.000 1.140 281 G CA 0.582 45.663 45.100 -0.032 0.000 0.801 281 G HN 0.438 nan 8.290 nan 0.000 0.536 282 A N 1.409 124.176 122.820 -0.089 0.000 1.972 282 A HA -0.001 4.378 4.320 0.098 0.000 0.219 282 A C 2.690 180.201 177.584 -0.122 0.000 1.169 282 A CA 2.417 54.382 52.037 -0.119 0.000 0.635 282 A CB -0.534 18.401 19.000 -0.109 0.000 0.810 282 A HN 0.625 nan 8.150 nan 0.000 0.446 283 S N 0.577 116.231 115.700 -0.077 0.000 2.348 283 S HA -0.085 4.444 4.470 0.098 0.000 0.219 283 S C 1.883 176.503 174.600 0.034 0.000 1.033 283 S CA 1.152 59.328 58.200 -0.039 0.000 0.974 283 S CB -0.740 62.484 63.200 0.039 0.000 0.868 283 S HN 0.799 nan 8.310 nan 0.000 0.459 284 L N 0.199 121.477 121.223 0.093 0.000 2.456 284 L HA 0.160 4.559 4.340 0.098 0.000 0.224 284 L C 1.932 179.003 176.870 0.335 0.000 1.148 284 L CA 1.266 56.246 54.840 0.234 0.000 0.825 284 L CB -1.534 40.689 42.059 0.274 0.000 0.937 284 L HN 0.233 nan 8.230 nan 0.000 0.450 285 I N 0.735 121.386 120.570 0.134 0.000 2.277 285 I HA -0.129 4.100 4.170 0.098 0.000 0.243 285 I C 2.520 178.598 176.117 -0.064 0.000 1.094 285 I CA 0.894 62.180 61.300 -0.023 0.000 1.393 285 I CB -0.836 36.971 38.000 -0.322 0.000 1.078 285 I HN 0.257 nan 8.210 nan 0.000 0.417 286 K N 0.966 121.262 120.400 -0.174 0.000 2.032 286 K HA -0.165 4.213 4.320 0.098 0.000 0.209 286 K C 1.450 177.950 176.600 -0.167 0.000 1.048 286 K CA 1.624 57.742 56.287 -0.282 0.000 0.927 286 K CB -0.451 31.727 32.500 -0.536 0.000 0.712 286 K HN 0.472 nan 8.250 nan 0.000 0.441 287 H N -1.434 117.722 119.070 0.142 0.000 2.568 287 H HA 0.065 4.679 4.556 0.097 0.000 0.302 287 H C 0.010 175.475 175.328 0.228 0.000 1.065 287 H CA -0.855 55.283 56.048 0.151 0.000 1.140 287 H CB -0.082 29.736 29.762 0.092 0.000 1.474 287 H HN 0.214 nan 8.280 nan 0.000 0.545 288 W N 0.000 121.404 121.300 0.173 0.000 2.388 288 W HA 0.000 4.714 4.660 0.090 0.000 0.303 288 W CA 0.000 57.466 57.345 0.202 0.000 1.226 288 W CB 0.000 29.648 29.460 0.314 0.000 1.126 288 W HN 0.000 nan 8.180 nan 0.000 0.535