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 2dns_1_F DATA FIRST_RESID 8 DATA SEQUENCE IQGILDDHVA XXXXXXXXAL CXXXEETSXX XXXXXXXXXX XPMTGDHLFR DATA SEQUENCE IASCTKSFIA TGLHLLVQDG TVDLDEPITR WFPDLPKAAQ MPVRILLNHR DATA SEQUENCE SGLPDFETSM PMISDKSWTA QEIVDFSFRH GVQKEPWHGM EYSNTGYVLA DATA SEQUENCE GMIIAHETGK PYSDHLRSRI FAPLGMKDTW VGTHETFPIE REARGYMHXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XDSTEWFPLS GANAAGDMVS TPRDIVKFLN DATA SEQUENCE ALFDGRILDQ KRLWEMKDNI KPAFFPGSNT VANGHGLLLM RYGSSELKGH DATA SEQUENCE LGQIPGHTSI MGRDEETGAA LMLIQNSGAG DXXSFYXXGV NEPVDRVLEA DATA SEQUENCE I 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 8 I HA 0.000 nan 4.170 nan 0.000 0.288 8 I C 0.000 176.108 176.117 -0.016 0.000 1.063 8 I CA 0.000 61.285 61.300 -0.025 0.000 1.566 8 I CB 0.000 37.983 38.000 -0.027 0.000 1.214 9 Q N 1.871 121.667 119.800 -0.007 0.000 2.083 9 Q HA 0.006 4.346 4.340 -0.000 0.000 0.198 9 Q C 2.016 178.019 176.000 0.006 0.000 0.969 9 Q CA 2.513 58.317 55.803 0.002 0.000 0.838 9 Q CB -0.498 28.242 28.738 0.004 0.000 0.900 9 Q HN 0.509 nan 8.270 nan 0.000 0.436 10 G N 0.500 109.301 108.800 0.002 0.000 2.469 10 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.220 10 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.220 10 G C 1.400 176.306 174.900 0.011 0.000 1.136 10 G CA 1.157 46.260 45.100 0.005 0.000 0.759 10 G HN 0.430 nan 8.290 nan 0.000 0.562 11 I N 0.217 120.788 120.570 0.003 0.000 2.252 11 I HA -0.087 4.083 4.170 -0.000 0.000 0.245 11 I C 2.637 178.773 176.117 0.033 0.000 1.102 11 I CA 0.682 61.984 61.300 0.002 0.000 1.385 11 I CB -0.195 37.786 38.000 -0.032 0.000 1.064 11 I HN 0.106 nan 8.210 nan 0.000 0.414 12 L N 0.061 121.301 121.223 0.028 0.000 2.156 12 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 12 L C 1.944 178.864 176.870 0.083 0.000 1.095 12 L CA 0.998 55.873 54.840 0.058 0.000 0.770 12 L CB -0.583 41.493 42.059 0.029 0.000 0.914 12 L HN 0.239 nan 8.230 nan 0.000 0.439 13 D N -0.175 120.257 120.400 0.053 0.000 2.162 13 D HA -0.133 4.507 4.640 -0.000 0.000 0.203 13 D C 1.679 178.007 176.300 0.047 0.000 0.967 13 D CA 0.944 54.969 54.000 0.041 0.000 0.840 13 D CB -0.071 40.743 40.800 0.023 0.000 0.972 13 D HN 0.225 nan 8.370 nan 0.000 0.482 14 D N -0.640 119.796 120.400 0.059 0.000 2.183 14 D HA -0.123 4.517 4.640 -0.000 0.000 0.203 14 D C 1.839 178.208 176.300 0.116 0.000 0.969 14 D CA 0.826 54.864 54.000 0.062 0.000 0.842 14 D CB -0.145 40.686 40.800 0.052 0.000 0.957 14 D HN 0.293 nan 8.370 nan 0.000 0.484 15 H N 0.259 119.358 119.070 0.048 0.000 2.363 15 H HA -0.042 4.514 4.556 -0.000 0.000 0.301 15 H C 1.932 177.336 175.328 0.128 0.000 1.074 15 H CA 1.694 57.804 56.048 0.104 0.000 1.354 15 H CB -0.093 29.706 29.762 0.061 0.000 1.397 15 H HN 0.041 nan 8.280 nan 0.000 0.516 16 V N -1.259 118.662 119.914 0.011 0.000 2.515 16 V HA 0.128 4.248 4.120 -0.000 0.000 0.250 16 V C 1.548 177.624 176.094 -0.030 0.000 1.058 16 V CA 0.727 63.003 62.300 -0.039 0.000 1.064 16 V CB -1.352 30.471 31.823 0.000 0.000 0.675 16 V HN 0.501 nan 8.190 nan 0.000 0.461 27 L N 0.962 122.179 121.223 -0.010 0.000 2.591 27 L HA 0.879 5.219 4.340 -0.000 0.000 0.257 27 L C -0.908 175.955 176.870 -0.013 0.000 0.935 27 L CA -0.141 54.686 54.840 -0.022 0.000 0.873 27 L CB 1.305 43.340 42.059 -0.039 0.000 1.397 27 L HN 1.780 nan 8.230 nan 0.000 0.414 33 E N -0.256 119.948 120.200 0.006 0.000 2.430 33 E HA 0.447 4.797 4.350 -0.000 0.000 0.279 33 E C -1.190 175.417 176.600 0.011 0.000 1.003 33 E CA -0.803 55.604 56.400 0.012 0.000 0.801 33 E CB 1.397 31.106 29.700 0.015 0.000 1.313 33 E HN 0.228 nan 8.360 nan 0.000 0.459 34 T N 1.827 116.391 114.554 0.017 0.000 2.853 34 T HA 0.165 4.515 4.350 -0.000 0.000 0.298 34 T C 0.174 174.884 174.700 0.016 0.000 0.978 34 T CA -0.000 62.110 62.100 0.017 0.000 1.152 34 T CB 0.621 69.506 68.868 0.027 0.000 0.914 34 T HN 0.384 nan 8.240 nan 0.000 0.539 50 M N 2.411 122.004 119.600 -0.013 0.000 2.284 50 M HA 0.161 4.641 4.480 -0.000 0.000 0.351 50 M C 0.708 177.073 176.300 0.108 0.000 1.443 50 M CA 1.046 56.303 55.300 -0.073 0.000 1.031 50 M CB 0.300 32.873 32.600 -0.046 0.000 1.893 50 M HN 0.704 nan 8.290 nan 0.000 0.456 51 T N 0.392 115.139 114.554 0.321 0.000 2.919 51 T HA 0.660 5.010 4.350 -0.000 0.000 0.282 51 T C 1.025 175.887 174.700 0.270 0.000 1.020 51 T CA -0.308 61.961 62.100 0.280 0.000 0.994 51 T CB 1.505 70.504 68.868 0.219 0.000 1.180 51 T HN 0.661 nan 8.240 nan 0.000 0.566 52 G N -0.860 108.044 108.800 0.174 0.000 2.985 52 G HA2 0.119 4.079 3.960 -0.000 0.000 0.209 52 G HA3 0.119 4.079 3.960 -0.000 0.000 0.209 52 G C 0.698 175.685 174.900 0.144 0.000 1.165 52 G CA -0.029 45.169 45.100 0.164 0.000 0.776 52 G HN 0.757 nan 8.290 nan 0.000 0.541 53 D N -0.390 120.064 120.400 0.090 0.000 2.369 53 D HA 0.057 4.697 4.640 -0.000 0.000 0.211 53 D C 0.048 176.305 176.300 -0.072 0.000 1.077 53 D CA -0.191 53.816 54.000 0.011 0.000 0.842 53 D CB 0.205 40.986 40.800 -0.032 0.000 0.947 53 D HN 0.274 nan 8.370 nan 0.000 0.509 54 H N 1.045 120.062 119.070 -0.088 0.000 2.848 54 H HA 0.130 4.686 4.556 -0.000 0.000 0.341 54 H C 0.699 175.704 175.328 -0.539 0.000 1.060 54 H CA 0.346 56.221 56.048 -0.288 0.000 1.444 54 H CB 1.228 30.772 29.762 -0.363 0.000 1.446 54 H HN -0.012 nan 8.280 nan 0.000 0.583 55 L N 3.891 124.919 121.223 -0.325 0.000 2.418 55 L HA 0.294 4.634 4.340 -0.000 0.000 0.265 55 L C -0.339 176.202 176.870 -0.548 0.000 1.143 55 L CA -0.121 54.562 54.840 -0.261 0.000 0.809 55 L CB 0.393 42.460 42.059 0.014 0.000 1.124 55 L HN 0.377 nan 8.230 nan 0.000 0.456 56 F N -0.534 119.464 119.950 0.081 0.000 2.578 56 F HA 0.455 4.981 4.527 -0.000 0.000 0.311 56 F C -0.036 175.842 175.800 0.130 0.000 1.094 56 F CA -0.963 57.113 58.000 0.127 0.000 0.923 56 F CB 1.469 40.427 39.000 -0.069 0.000 1.230 56 F HN 0.245 nan 8.300 nan 0.000 0.450 57 R N 3.281 124.061 120.500 0.468 0.000 2.387 57 R HA 0.203 4.543 4.340 -0.000 0.000 0.321 57 R C 1.395 177.804 176.300 0.181 0.000 1.174 57 R CA -0.092 56.101 56.100 0.155 0.000 1.002 57 R CB -0.037 30.280 30.300 0.028 0.000 1.028 57 R HN 0.824 nan 8.270 nan 0.000 0.482 58 I N 0.268 120.899 120.570 0.102 0.000 2.756 58 I HA -0.048 4.122 4.170 -0.000 0.000 0.262 58 I C 1.025 177.167 176.117 0.041 0.000 1.225 58 I CA 0.862 62.205 61.300 0.073 0.000 1.472 58 I CB -0.242 37.794 38.000 0.060 0.000 1.094 58 I HN 0.694 nan 8.210 nan 0.000 0.454 59 A N 1.224 124.064 122.820 0.033 0.000 5.699 59 A HA -0.367 3.953 4.320 -0.000 0.000 0.280 59 A C 1.682 179.265 177.584 -0.002 0.000 2.071 59 A CA 1.460 53.508 52.037 0.017 0.000 0.714 59 A CB -2.366 16.642 19.000 0.013 0.000 1.162 59 A HN 0.470 nan 8.150 nan 0.000 0.363 60 S N -1.403 114.301 115.700 0.008 0.000 2.421 60 S HA -0.314 4.156 4.470 -0.000 0.000 0.239 60 S C 1.672 176.101 174.600 -0.286 0.000 1.054 60 S CA 1.983 60.174 58.200 -0.015 0.000 1.035 60 S CB -1.105 62.208 63.200 0.189 0.000 0.840 60 S HN 1.059 nan 8.310 nan 0.000 0.475 61 C N 1.354 120.532 119.300 -0.204 0.000 2.399 61 C HA -0.096 4.364 4.460 -0.000 0.000 0.296 61 C C 2.648 177.598 174.990 -0.068 0.000 1.415 61 C CA 1.004 59.908 59.018 -0.191 0.000 1.798 61 C CB -2.066 25.697 27.740 0.039 0.000 1.802 61 C HN 0.634 nan 8.230 nan 0.000 0.549 62 T N 0.971 115.502 114.554 -0.038 0.000 2.720 62 T HA -0.203 4.147 4.350 -0.000 0.000 0.268 62 T C 1.829 176.511 174.700 -0.029 0.000 1.037 62 T CA 1.323 63.469 62.100 0.077 0.000 1.144 62 T CB -0.181 68.692 68.868 0.010 0.000 0.864 62 T HN 0.654 nan 8.240 nan 0.000 0.444 63 K N 1.172 121.345 120.400 -0.378 0.000 2.089 63 K HA -0.132 4.188 4.320 -0.000 0.000 0.210 63 K C 2.667 179.052 176.600 -0.357 0.000 1.048 63 K CA 1.674 57.502 56.287 -0.765 0.000 0.926 63 K CB -0.332 31.445 32.500 -1.205 0.000 0.714 63 K HN 0.216 nan 8.250 nan 0.000 0.448 64 S N 0.520 116.109 115.700 -0.186 0.000 2.400 64 S HA -0.124 4.346 4.470 -0.000 0.000 0.232 64 S C 1.668 176.194 174.600 -0.123 0.000 1.025 64 S CA 1.296 59.476 58.200 -0.033 0.000 0.993 64 S CB -0.273 62.920 63.200 -0.012 0.000 0.808 64 S HN 0.193 nan 8.310 nan 0.000 0.478 65 F N 1.265 121.156 119.950 -0.098 0.000 2.149 65 F HA 0.050 4.577 4.527 -0.000 0.000 0.294 65 F C 2.144 177.918 175.800 -0.043 0.000 1.095 65 F CA 0.342 58.237 58.000 -0.175 0.000 1.276 65 F CB -0.527 38.343 39.000 -0.217 0.000 1.023 65 F HN 0.116 nan 8.300 nan 0.000 0.480 66 I N 0.681 121.357 120.570 0.176 0.000 2.118 66 I HA -0.344 3.826 4.170 -0.000 0.000 0.241 66 I C 2.703 178.915 176.117 0.158 0.000 1.070 66 I CA 1.690 63.075 61.300 0.141 0.000 1.327 66 I CB -2.056 36.059 38.000 0.192 0.000 1.034 66 I HN 0.104 nan 8.210 nan 0.000 0.405 67 A N 0.754 123.732 122.820 0.264 0.000 1.892 67 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 67 A C 2.454 180.132 177.584 0.156 0.000 1.188 67 A CA 2.932 55.083 52.037 0.191 0.000 0.631 67 A CB -1.291 17.920 19.000 0.352 0.000 0.822 67 A HN 0.499 nan 8.150 nan 0.000 0.447 68 T N -0.163 114.528 114.554 0.228 0.000 2.652 68 T HA -0.079 4.270 4.350 -0.000 0.000 0.267 68 T C 2.008 176.825 174.700 0.195 0.000 1.039 68 T CA 1.637 63.881 62.100 0.240 0.000 1.153 68 T CB -0.989 68.025 68.868 0.243 0.000 0.863 68 T HN 0.628 nan 8.240 nan 0.000 0.428 69 G N 1.818 110.720 108.800 0.170 0.000 2.553 69 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.218 69 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.218 69 G C 1.506 176.516 174.900 0.184 0.000 1.195 69 G CA 1.116 46.365 45.100 0.247 0.000 0.779 69 G HN 0.408 nan 8.290 nan 0.000 0.577 70 L N 0.158 121.399 121.223 0.029 0.000 2.079 70 L HA -0.075 4.265 4.340 -0.000 0.000 0.210 70 L C 2.614 179.442 176.870 -0.071 0.000 1.081 70 L CA 1.884 56.666 54.840 -0.096 0.000 0.752 70 L CB -0.794 41.126 42.059 -0.232 0.000 0.896 70 L HN 0.316 nan 8.230 nan 0.000 0.433 71 H N -0.687 118.412 119.070 0.050 0.000 2.421 71 H HA -0.082 4.474 4.556 -0.000 0.000 0.298 71 H C 2.320 177.687 175.328 0.065 0.000 1.087 71 H CA 1.779 57.857 56.048 0.049 0.000 1.330 71 H CB -0.205 29.588 29.762 0.051 0.000 1.388 71 H HN 0.359 nan 8.280 nan 0.000 0.526 72 L N 0.283 121.629 121.223 0.205 0.000 2.042 72 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 72 L C 2.592 179.551 176.870 0.149 0.000 1.076 72 L CA 0.906 55.847 54.840 0.169 0.000 0.749 72 L CB -0.512 41.659 42.059 0.187 0.000 0.893 72 L HN 0.176 nan 8.230 nan 0.000 0.432 73 L N -1.140 120.164 121.223 0.135 0.000 2.131 73 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 73 L C 2.525 179.445 176.870 0.083 0.000 1.092 73 L CA 0.687 55.577 54.840 0.083 0.000 0.759 73 L CB -0.744 41.326 42.059 0.018 0.000 0.903 73 L HN 0.095 nan 8.230 nan 0.000 0.435 74 V N -0.180 119.788 119.914 0.091 0.000 2.343 74 V HA -0.288 3.832 4.120 -0.000 0.000 0.247 74 V C 2.496 178.646 176.094 0.093 0.000 1.051 74 V CA 1.716 64.076 62.300 0.100 0.000 1.036 74 V CB -0.626 31.276 31.823 0.132 0.000 0.654 74 V HN 0.499 nan 8.190 nan 0.000 0.451 75 Q N -0.300 119.559 119.800 0.097 0.000 2.050 75 Q HA -0.224 4.116 4.340 -0.000 0.000 0.202 75 Q C 2.069 178.108 176.000 0.064 0.000 0.980 75 Q CA 1.699 57.547 55.803 0.074 0.000 0.840 75 Q CB -0.320 28.461 28.738 0.072 0.000 0.898 75 Q HN 0.586 nan 8.270 nan 0.000 0.424 76 D N -0.562 119.881 120.400 0.072 0.000 2.228 76 D HA -0.109 4.531 4.640 -0.000 0.000 0.203 76 D C 1.171 177.505 176.300 0.056 0.000 0.988 76 D CA 1.543 55.582 54.000 0.064 0.000 0.864 76 D CB -0.191 40.653 40.800 0.074 0.000 0.928 76 D HN 0.518 nan 8.370 nan 0.000 0.469 77 G N -0.405 108.432 108.800 0.063 0.000 2.141 77 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.231 77 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.231 77 G C 1.079 176.017 174.900 0.063 0.000 0.984 77 G CA 1.089 46.223 45.100 0.058 0.000 0.660 77 G HN 0.463 nan 8.290 nan 0.000 0.525 78 T N -2.932 111.668 114.554 0.076 0.000 3.037 78 T HA 0.533 4.883 4.350 -0.000 0.000 0.251 78 T C 0.697 175.488 174.700 0.152 0.000 1.079 78 T CA 0.807 62.962 62.100 0.093 0.000 1.067 78 T CB 0.791 69.710 68.868 0.086 0.000 0.948 78 T HN 0.751 nan 8.240 nan 0.000 0.496 79 V N 1.935 121.940 119.914 0.151 0.000 2.495 79 V HA 0.567 4.687 4.120 -0.000 0.000 0.298 79 V C -1.097 175.083 176.094 0.144 0.000 1.031 79 V CA -1.085 61.335 62.300 0.200 0.000 0.871 79 V CB 1.638 33.538 31.823 0.129 0.000 0.988 79 V HN 0.315 nan 8.190 nan 0.000 0.432 80 D N 2.415 122.915 120.400 0.166 0.000 2.217 80 D HA 0.458 5.098 4.640 -0.000 0.000 0.243 80 D C 0.855 177.226 176.300 0.118 0.000 1.054 80 D CA -0.389 53.684 54.000 0.122 0.000 0.838 80 D CB 1.820 42.684 40.800 0.106 0.000 1.162 80 D HN 0.391 nan 8.370 nan 0.000 0.472 81 L N 2.082 123.357 121.223 0.086 0.000 2.275 81 L HA -0.010 4.330 4.340 -0.000 0.000 0.215 81 L C 0.977 177.899 176.870 0.088 0.000 1.119 81 L CA 0.864 55.738 54.840 0.058 0.000 0.790 81 L CB -0.006 42.074 42.059 0.036 0.000 0.919 81 L HN 0.504 nan 8.230 nan 0.000 0.443 82 D N -0.441 120.023 120.400 0.107 0.000 2.369 82 D HA 0.005 4.645 4.640 -0.000 0.000 0.211 82 D C 0.594 176.974 176.300 0.133 0.000 1.077 82 D CA 0.099 54.175 54.000 0.127 0.000 0.842 82 D CB 0.385 41.250 40.800 0.109 0.000 0.947 82 D HN 0.533 nan 8.370 nan 0.000 0.509 83 E N 2.275 122.560 120.200 0.141 0.000 2.373 83 E HA 0.245 4.595 4.350 -0.000 0.000 0.263 83 E C -2.535 174.174 176.600 0.181 0.000 1.073 83 E CA -1.762 54.723 56.400 0.142 0.000 0.894 83 E CB 0.873 30.657 29.700 0.139 0.000 1.008 83 E HN -0.165 nan 8.360 nan 0.000 0.420 84 P HA 0.036 nan 4.420 nan 0.000 0.275 84 P C 0.624 178.066 177.300 0.236 0.000 1.228 84 P CA -0.169 63.027 63.100 0.161 0.000 0.786 84 P CB 0.646 32.408 31.700 0.104 0.000 0.927 85 I N -0.716 120.024 120.570 0.283 0.000 3.564 85 I HA -0.039 4.131 4.170 -0.000 0.000 0.294 85 I C 1.399 177.730 176.117 0.358 0.000 1.289 85 I CA 0.437 62.013 61.300 0.460 0.000 1.325 85 I CB -1.198 37.056 38.000 0.424 0.000 1.039 85 I HN 0.184 nan 8.210 nan 0.000 0.474 86 T N -0.721 113.937 114.554 0.175 0.000 2.822 86 T HA -0.239 4.111 4.350 -0.000 0.000 0.270 86 T C 1.934 176.590 174.700 -0.072 0.000 1.064 86 T CA 1.547 63.689 62.100 0.069 0.000 1.131 86 T CB -0.585 68.302 68.868 0.032 0.000 0.858 86 T HN 0.526 nan 8.240 nan 0.000 0.483 87 R N -0.125 120.253 120.500 -0.203 0.000 2.103 87 R HA -0.113 4.227 4.340 -0.000 0.000 0.242 87 R C 2.050 177.936 176.300 -0.690 0.000 1.142 87 R CA 2.082 57.838 56.100 -0.573 0.000 0.960 87 R CB -0.211 29.443 30.300 -1.076 0.000 0.858 87 R HN 0.613 nan 8.270 nan 0.000 0.439 88 W N -1.271 119.742 121.300 -0.479 0.000 2.735 88 W HA 0.142 4.802 4.660 0.000 0.000 0.264 88 W C -0.076 175.844 176.519 -0.998 0.000 1.233 88 W CA -0.183 56.595 57.345 -0.944 0.000 1.408 88 W CB 0.294 28.876 29.460 -1.463 0.000 1.038 88 W HN -0.060 nan 8.180 nan 0.000 0.603 89 F N 1.208 121.248 119.950 0.150 0.000 2.584 89 F HA 0.314 4.841 4.527 -0.000 0.000 0.328 89 F C -1.746 174.065 175.800 0.018 0.000 1.407 89 F CA -2.382 55.654 58.000 0.061 0.000 1.145 89 F CB -0.162 38.878 39.000 0.065 0.000 1.440 89 F HN -0.318 nan 8.300 nan 0.000 0.580 90 P HA -0.085 nan 4.420 nan 0.000 0.223 90 P C 0.545 177.865 177.300 0.033 0.000 1.151 90 P CA 1.287 64.407 63.100 0.034 0.000 0.787 90 P CB 0.525 32.214 31.700 -0.019 0.000 0.788 91 D N -0.368 120.051 120.400 0.031 0.000 2.305 91 D HA 0.034 4.674 4.640 -0.000 0.000 0.206 91 D C 1.058 177.322 176.300 -0.060 0.000 0.974 91 D CA -0.015 53.977 54.000 -0.013 0.000 0.871 91 D CB -0.303 40.483 40.800 -0.023 0.000 0.947 91 D HN 0.184 nan 8.370 nan 0.000 0.516 92 L N 2.679 123.875 121.223 -0.046 0.000 2.584 92 L HA 0.072 4.412 4.340 -0.000 0.000 0.272 92 L C -2.230 174.584 176.870 -0.094 0.000 1.195 92 L CA -1.013 53.730 54.840 -0.163 0.000 0.920 92 L CB 0.414 42.441 42.059 -0.053 0.000 1.173 92 L HN -0.241 nan 8.230 nan 0.000 0.489 93 P HA 0.022 nan 4.420 nan 0.000 0.264 93 P C -0.506 176.858 177.300 0.107 0.000 1.193 93 P CA 0.142 63.252 63.100 0.016 0.000 0.763 93 P CB 0.437 32.191 31.700 0.089 0.000 0.810 94 K N 1.194 121.645 120.400 0.085 0.000 3.500 94 K HA -0.262 4.058 4.320 -0.000 0.000 0.313 94 K C 1.208 177.864 176.600 0.094 0.000 1.338 94 K CA 0.799 57.141 56.287 0.091 0.000 0.963 94 K CB -2.041 30.519 32.500 0.099 0.000 1.267 94 K HN 0.508 nan 8.250 nan 0.000 0.448 95 A N 0.907 123.785 122.820 0.098 0.000 2.019 95 A HA 0.015 4.335 4.320 -0.000 0.000 0.219 95 A C 2.372 180.027 177.584 0.117 0.000 1.164 95 A CA 1.923 54.033 52.037 0.122 0.000 0.644 95 A CB -0.426 18.663 19.000 0.149 0.000 0.805 95 A HN 0.546 nan 8.150 nan 0.000 0.449 96 A N -1.110 121.766 122.820 0.094 0.000 2.019 96 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 96 A C 1.900 179.547 177.584 0.104 0.000 1.164 96 A CA 1.754 53.843 52.037 0.087 0.000 0.644 96 A CB -0.293 18.747 19.000 0.067 0.000 0.805 96 A HN 0.502 nan 8.150 nan 0.000 0.449 97 Q N -0.783 119.082 119.800 0.109 0.000 2.280 97 Q HA 0.318 4.658 4.340 -0.000 0.000 0.202 97 Q C -0.311 175.772 176.000 0.139 0.000 0.903 97 Q CA 0.286 56.171 55.803 0.136 0.000 0.948 97 Q CB 0.208 29.026 28.738 0.133 0.000 1.058 97 Q HN 0.668 nan 8.270 nan 0.000 0.493 98 M N 2.009 121.674 119.600 0.108 0.000 2.043 98 M HA 0.404 4.884 4.480 -0.000 0.000 0.322 98 M C -2.426 173.940 176.300 0.110 0.000 0.962 98 M CA -2.072 53.263 55.300 0.058 0.000 0.927 98 M CB 1.550 34.165 32.600 0.025 0.000 1.466 98 M HN -0.203 nan 8.290 nan 0.000 0.412 99 P HA 0.111 nan 4.420 nan 0.000 0.274 99 P C 0.915 178.269 177.300 0.089 0.000 1.246 99 P CA -0.410 62.785 63.100 0.159 0.000 0.795 99 P CB 1.159 33.001 31.700 0.236 0.000 1.006 100 V N 2.305 122.276 119.914 0.095 0.000 2.324 100 V HA -0.299 3.821 4.120 -0.000 0.000 0.250 100 V C 2.792 178.847 176.094 -0.065 0.000 1.060 100 V CA 2.784 65.081 62.300 -0.004 0.000 1.042 100 V CB -1.313 30.500 31.823 -0.017 0.000 0.650 100 V HN 0.688 nan 8.190 nan 0.000 0.450 101 R N 0.455 120.953 120.500 -0.004 0.000 2.159 101 R HA -0.165 4.175 4.340 -0.000 0.000 0.237 101 R C 2.175 178.493 176.300 0.030 0.000 1.131 101 R CA 2.203 58.315 56.100 0.021 0.000 0.982 101 R CB -0.790 29.550 30.300 0.066 0.000 0.868 101 R HN 0.493 nan 8.270 nan 0.000 0.453 102 I N 1.113 121.621 120.570 -0.103 0.000 2.676 102 I HA -0.136 4.034 4.170 -0.000 0.000 0.259 102 I C 1.740 177.673 176.117 -0.306 0.000 1.194 102 I CA 0.761 61.871 61.300 -0.317 0.000 1.473 102 I CB 0.135 37.828 38.000 -0.512 0.000 1.096 102 I HN 0.239 nan 8.210 nan 0.000 0.443 103 L N -0.120 120.935 121.223 -0.280 0.000 2.362 103 L HA -0.146 4.194 4.340 -0.000 0.000 0.219 103 L C 1.860 178.348 176.870 -0.636 0.000 1.134 103 L CA 0.915 55.523 54.840 -0.386 0.000 0.807 103 L CB -0.249 41.597 42.059 -0.354 0.000 0.927 103 L HN 0.316 nan 8.230 nan 0.000 0.447 104 L N -0.640 120.276 121.223 -0.510 0.000 2.642 104 L HA 0.080 4.420 4.340 -0.000 0.000 0.233 104 L C 1.389 178.037 176.870 -0.369 0.000 1.077 104 L CA 0.028 54.534 54.840 -0.557 0.000 0.879 104 L CB -0.090 41.835 42.059 -0.224 0.000 1.151 104 L HN 0.317 nan 8.230 nan 0.000 0.495 105 N N -1.730 116.780 118.700 -0.316 0.000 2.235 105 N HA -0.091 4.648 4.740 -0.000 0.000 0.209 105 N C 0.390 175.813 175.510 -0.144 0.000 1.122 105 N CA -0.227 52.655 53.050 -0.281 0.000 0.845 105 N CB -0.356 37.945 38.487 -0.311 0.000 1.004 105 N HN 0.197 nan 8.380 nan 0.000 0.499 106 H N -0.205 118.804 119.070 -0.101 0.000 2.861 106 H HA -0.140 4.416 4.556 -0.000 0.000 0.289 106 H C -0.261 175.010 175.328 -0.095 0.000 1.176 106 H CA 0.947 56.943 56.048 -0.086 0.000 1.146 106 H CB -1.511 28.239 29.762 -0.019 0.000 1.330 106 H HN 0.553 nan 8.280 nan 0.000 0.379 107 R N 0.062 120.483 120.500 -0.131 0.000 2.629 107 R HA 0.123 4.463 4.340 -0.000 0.000 0.386 107 R C 1.681 177.823 176.300 -0.262 0.000 1.071 107 R CA 0.661 56.636 56.100 -0.208 0.000 1.104 107 R CB 0.629 30.804 30.300 -0.208 0.000 1.370 107 R HN 0.300 nan 8.270 nan 0.000 0.574 108 S N -0.354 115.233 115.700 -0.189 0.000 2.406 108 S HA -0.019 4.451 4.470 -0.000 0.000 0.228 108 S C 1.702 176.278 174.600 -0.040 0.000 1.020 108 S CA 0.903 58.992 58.200 -0.185 0.000 0.965 108 S CB -0.011 63.087 63.200 -0.170 0.000 0.798 108 S HN 0.467 nan 8.310 nan 0.000 0.488 109 G N 0.944 109.787 108.800 0.071 0.000 2.162 109 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.260 109 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.260 109 G C -0.005 174.808 174.900 -0.146 0.000 0.976 109 G CA 0.265 45.310 45.100 -0.093 0.000 0.655 109 G HN 0.558 nan 8.290 nan 0.000 0.533 110 L N 1.454 122.608 121.223 -0.116 0.000 2.490 110 L HA 0.236 4.576 4.340 -0.000 0.000 0.274 110 L C -1.474 175.248 176.870 -0.246 0.000 1.201 110 L CA -1.483 53.252 54.840 -0.174 0.000 0.869 110 L CB 0.427 42.418 42.059 -0.113 0.000 1.123 110 L HN -0.056 nan 8.230 nan 0.000 0.484 111 P HA 0.016 nan 4.420 nan 0.000 0.264 111 P C -1.042 176.141 177.300 -0.195 0.000 1.193 111 P CA 0.083 62.948 63.100 -0.391 0.000 0.763 111 P CB 0.537 31.805 31.700 -0.719 0.000 0.810 112 D N 1.080 121.404 120.400 -0.128 0.000 2.326 112 D HA 0.404 5.044 4.640 -0.000 0.000 0.251 112 D C 0.515 176.822 176.300 0.011 0.000 1.023 112 D CA -0.400 53.533 54.000 -0.112 0.000 0.966 112 D CB 0.698 41.371 40.800 -0.211 0.000 1.156 112 D HN 0.308 nan 8.370 nan 0.000 0.494 113 F N -0.349 119.615 119.950 0.023 0.000 2.557 113 F HA 0.319 4.846 4.527 -0.000 0.000 0.278 113 F C 2.008 177.865 175.800 0.096 0.000 1.051 113 F CA -0.189 57.876 58.000 0.109 0.000 1.357 113 F CB -0.794 38.245 39.000 0.065 0.000 1.104 113 F HN 0.423 nan 8.300 nan 0.000 0.654 114 E N 1.128 121.168 120.200 -0.266 0.000 2.149 114 E HA -0.392 3.958 4.350 -0.000 0.000 0.215 114 E C 2.154 178.773 176.600 0.032 0.000 1.055 114 E CA 2.858 59.188 56.400 -0.117 0.000 0.870 114 E CB -0.652 28.860 29.700 -0.313 0.000 0.764 114 E HN 0.444 nan 8.360 nan 0.000 0.463 115 T N -1.217 113.339 114.554 0.003 0.000 2.759 115 T HA -0.113 4.237 4.350 -0.000 0.000 0.269 115 T C 1.991 176.768 174.700 0.128 0.000 1.042 115 T CA 1.864 63.991 62.100 0.046 0.000 1.140 115 T CB -0.290 68.584 68.868 0.010 0.000 0.864 115 T HN 0.143 nan 8.240 nan 0.000 0.455 116 S N 0.201 116.029 115.700 0.213 0.000 2.527 116 S HA 0.353 4.823 4.470 -0.000 0.000 0.222 116 S C 0.719 175.551 174.600 0.386 0.000 0.985 116 S CA -0.008 58.379 58.200 0.312 0.000 0.921 116 S CB -0.213 63.199 63.200 0.353 0.000 0.772 116 S HN 0.521 nan 8.310 nan 0.000 0.529 117 M N 3.143 122.923 119.600 0.301 0.000 2.217 117 M HA 0.213 4.693 4.480 -0.000 0.000 0.354 117 M C -2.254 174.167 176.300 0.202 0.000 1.225 117 M CA -1.880 53.516 55.300 0.160 0.000 1.137 117 M CB 0.542 33.230 32.600 0.148 0.000 1.576 117 M HN -0.067 nan 8.290 nan 0.000 0.461 118 P HA -0.044 nan 4.420 nan 0.000 0.264 118 P C 0.053 177.445 177.300 0.153 0.000 1.193 118 P CA 0.208 63.356 63.100 0.081 0.000 0.763 118 P CB 0.599 32.299 31.700 -0.000 0.000 0.810 119 M N 2.957 122.662 119.600 0.174 0.000 2.319 119 M HA -0.009 4.471 4.480 -0.000 0.000 0.265 119 M C 0.193 176.614 176.300 0.202 0.000 1.068 119 M CA 1.559 57.051 55.300 0.321 0.000 1.118 119 M CB 0.015 32.718 32.600 0.171 0.000 1.395 119 M HN 0.248 nan 8.290 nan 0.000 0.435 120 I N -0.081 120.436 120.570 -0.089 0.000 2.420 120 I HA 0.348 4.518 4.170 -0.000 0.000 0.282 120 I C -0.563 175.466 176.117 -0.146 0.000 1.019 120 I CA -0.443 60.732 61.300 -0.209 0.000 1.130 120 I CB 1.621 39.273 38.000 -0.579 0.000 1.262 120 I HN -0.111 nan 8.210 nan 0.000 0.454 121 S N 3.041 118.677 115.700 -0.107 0.000 2.547 121 S HA 0.373 4.843 4.470 -0.000 0.000 0.270 121 S C -1.123 173.423 174.600 -0.090 0.000 1.150 121 S CA -0.578 57.553 58.200 -0.114 0.000 0.850 121 S CB 1.868 64.986 63.200 -0.137 0.000 1.118 121 S HN 0.572 nan 8.310 nan 0.000 0.461 122 D N 1.946 122.292 120.400 -0.090 0.000 2.615 122 D HA 0.236 4.876 4.640 -0.000 0.000 0.236 122 D C -0.028 176.206 176.300 -0.110 0.000 1.233 122 D CA -0.014 53.940 54.000 -0.077 0.000 0.829 122 D CB 0.387 41.149 40.800 -0.062 0.000 1.024 122 D HN 0.356 nan 8.370 nan 0.000 0.490 123 K N -0.189 120.121 120.400 -0.150 0.000 2.107 123 K HA 0.317 4.637 4.320 -0.000 0.000 0.251 123 K C -0.323 176.166 176.600 -0.184 0.000 1.012 123 K CA -0.230 55.911 56.287 -0.242 0.000 0.920 123 K CB 0.987 33.230 32.500 -0.428 0.000 1.033 123 K HN -0.201 nan 8.250 nan 0.000 0.478 124 S N 2.090 117.646 115.700 -0.239 0.000 2.733 124 S HA 0.305 4.774 4.470 -0.000 0.000 0.307 124 S C -1.553 172.941 174.600 -0.178 0.000 1.127 124 S CA -0.755 57.369 58.200 -0.128 0.000 1.097 124 S CB 0.144 63.286 63.200 -0.096 0.000 1.003 124 S HN 0.454 nan 8.310 nan 0.000 0.477 125 W N 2.306 123.528 121.300 -0.131 0.000 2.202 125 W HA 0.428 5.087 4.660 -0.000 0.000 0.332 125 W C 1.078 177.541 176.519 -0.093 0.000 1.263 125 W CA -0.162 57.106 57.345 -0.128 0.000 1.223 125 W CB 0.733 30.092 29.460 -0.168 0.000 1.128 125 W HN 0.362 nan 8.180 nan 0.000 0.573 126 T N 1.304 115.959 114.554 0.168 0.000 2.895 126 T HA 0.464 4.814 4.350 -0.000 0.000 0.283 126 T C 1.115 175.907 174.700 0.154 0.000 1.014 126 T CA 0.013 62.189 62.100 0.126 0.000 1.037 126 T CB 1.174 70.092 68.868 0.083 0.000 1.006 126 T HN 0.537 nan 8.240 nan 0.000 0.468 127 A N 3.014 125.924 122.820 0.151 0.000 1.881 127 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 127 A C 2.081 179.726 177.584 0.102 0.000 1.215 127 A CA 2.576 54.695 52.037 0.137 0.000 0.648 127 A CB -1.187 17.936 19.000 0.205 0.000 0.832 127 A HN 0.789 nan 8.150 nan 0.000 0.455 128 Q N -0.405 119.469 119.800 0.123 0.000 2.291 128 Q HA -0.125 4.214 4.340 -0.000 0.000 0.205 128 Q C 1.864 177.944 176.000 0.133 0.000 0.970 128 Q CA 1.980 57.852 55.803 0.114 0.000 0.876 128 Q CB -0.289 28.519 28.738 0.116 0.000 0.935 128 Q HN 0.807 nan 8.270 nan 0.000 0.455 129 E N -0.562 119.735 120.200 0.163 0.000 2.158 129 E HA -0.113 4.237 4.350 -0.000 0.000 0.191 129 E C 1.749 178.552 176.600 0.338 0.000 0.982 129 E CA 0.782 57.328 56.400 0.243 0.000 0.823 129 E CB -0.063 29.768 29.700 0.220 0.000 0.766 129 E HN 0.500 nan 8.360 nan 0.000 0.468 130 I N 0.665 121.344 120.570 0.182 0.000 2.179 130 I HA -0.273 3.897 4.170 -0.000 0.000 0.242 130 I C 2.385 178.507 176.117 0.008 0.000 1.088 130 I CA 0.821 62.042 61.300 -0.131 0.000 1.357 130 I CB -0.212 37.483 38.000 -0.508 0.000 1.051 130 I HN 0.051 nan 8.210 nan 0.000 0.409 131 V N 0.655 120.612 119.914 0.071 0.000 2.343 131 V HA -0.295 3.825 4.120 -0.000 0.000 0.247 131 V C 2.079 178.360 176.094 0.312 0.000 1.051 131 V CA 1.969 64.372 62.300 0.172 0.000 1.036 131 V CB -0.670 31.203 31.823 0.083 0.000 0.654 131 V HN 0.407 nan 8.190 nan 0.000 0.451 132 D N -0.689 119.865 120.400 0.255 0.000 2.117 132 D HA -0.145 4.495 4.640 -0.000 0.000 0.198 132 D C 1.915 178.429 176.300 0.356 0.000 0.982 132 D CA 1.169 55.330 54.000 0.268 0.000 0.828 132 D CB -0.269 40.655 40.800 0.206 0.000 0.967 132 D HN 0.416 nan 8.370 nan 0.000 0.464 133 F N 2.073 122.184 119.950 0.268 0.000 2.046 133 F HA -0.270 4.257 4.527 -0.000 0.000 0.297 133 F C 2.542 178.529 175.800 0.312 0.000 1.123 133 F CA 1.595 59.792 58.000 0.329 0.000 1.199 133 F CB -0.391 38.781 39.000 0.285 0.000 0.972 133 F HN -0.154 nan 8.300 nan 0.000 0.474 134 S N 0.194 116.122 115.700 0.381 0.000 2.381 134 S HA -0.288 4.182 4.470 -0.000 0.000 0.230 134 S C 1.890 176.497 174.600 0.012 0.000 1.052 134 S CA 2.025 60.351 58.200 0.211 0.000 1.068 134 S CB -0.968 62.361 63.200 0.215 0.000 0.918 134 S HN 0.401 nan 8.310 nan 0.000 0.448 135 F N 0.951 120.934 119.950 0.054 0.000 2.325 135 F HA 0.073 4.600 4.527 -0.000 0.000 0.299 135 F C 2.515 178.280 175.800 -0.058 0.000 1.090 135 F CA 0.870 58.870 58.000 0.001 0.000 1.392 135 F CB -0.086 38.920 39.000 0.009 0.000 1.053 135 F HN 0.052 nan 8.300 nan 0.000 0.521 136 R N -0.714 119.817 120.500 0.051 0.000 2.066 136 R HA -0.043 4.297 4.340 -0.000 0.000 0.224 136 R C 0.761 176.821 176.300 -0.401 0.000 1.122 136 R CA 1.249 57.243 56.100 -0.177 0.000 0.974 136 R CB -0.197 29.978 30.300 -0.207 0.000 0.871 136 R HN 0.244 nan 8.270 nan 0.000 0.435 137 H N -1.048 117.826 119.070 -0.326 0.000 2.487 137 H HA 0.380 4.936 4.556 -0.000 0.000 0.290 137 H C -0.144 175.061 175.328 -0.204 0.000 1.081 137 H CA 0.193 56.021 56.048 -0.367 0.000 1.116 137 H CB 1.270 30.531 29.762 -0.834 0.000 1.560 137 H HN 0.277 nan 8.280 nan 0.000 0.548 138 G N -0.426 108.319 108.800 -0.091 0.000 2.642 138 G HA2 0.485 4.445 3.960 -0.000 0.000 0.293 138 G HA3 0.485 4.445 3.960 -0.000 0.000 0.293 138 G C -1.378 173.444 174.900 -0.131 0.000 1.341 138 G CA -0.640 44.407 45.100 -0.089 0.000 0.916 138 G HN 0.055 nan 8.290 nan 0.000 0.474 139 V N 0.634 120.471 119.914 -0.128 0.000 2.394 139 V HA 0.421 4.541 4.120 -0.000 0.000 0.282 139 V C 0.201 176.182 176.094 -0.188 0.000 1.031 139 V CA -0.542 61.677 62.300 -0.134 0.000 0.881 139 V CB 1.253 33.016 31.823 -0.100 0.000 0.982 139 V HN 0.779 nan 8.190 nan 0.000 0.451 140 Q N 4.797 124.483 119.800 -0.190 0.000 2.257 140 Q HA 0.434 4.774 4.340 -0.000 0.000 0.255 140 Q C -0.547 175.357 176.000 -0.160 0.000 0.920 140 Q CA -0.583 55.099 55.803 -0.202 0.000 0.927 140 Q CB 1.125 29.761 28.738 -0.170 0.000 1.229 140 Q HN 0.675 nan 8.270 nan 0.000 0.433 141 K N 2.206 122.474 120.400 -0.220 0.000 2.267 141 K HA 0.352 4.672 4.320 -0.000 0.000 0.236 141 K C -0.553 175.976 176.600 -0.118 0.000 1.030 141 K CA -1.001 55.143 56.287 -0.238 0.000 0.930 141 K CB 0.753 32.910 32.500 -0.572 0.000 1.182 141 K HN 0.574 nan 8.250 nan 0.000 0.474 142 E N 2.003 122.185 120.200 -0.031 0.000 2.360 142 E HA 0.140 4.490 4.350 -0.000 0.000 0.269 142 E C -2.329 174.353 176.600 0.137 0.000 1.022 142 E CA -2.104 54.337 56.400 0.067 0.000 0.887 142 E CB -0.100 29.664 29.700 0.107 0.000 0.990 142 E HN 0.211 nan 8.360 nan 0.000 0.426 143 P HA -0.104 nan 4.420 nan 0.000 0.265 143 P C -0.437 176.951 177.300 0.147 0.000 1.193 143 P CA 0.351 63.461 63.100 0.016 0.000 0.765 143 P CB 0.115 31.786 31.700 -0.048 0.000 0.823 144 W N -0.376 120.985 121.300 0.103 0.000 2.560 144 W HA -0.284 4.376 4.660 -0.000 0.000 0.279 144 W C 1.605 178.113 176.519 -0.019 0.000 1.090 144 W CA 0.952 58.309 57.345 0.018 0.000 0.535 144 W CB -2.914 26.566 29.460 0.033 0.000 2.121 144 W HN 0.678 nan 8.180 nan 0.000 1.314 145 H N -0.575 118.597 119.070 0.170 0.000 2.426 145 H HA 0.290 4.846 4.556 -0.000 0.000 0.298 145 H C 1.488 176.881 175.328 0.108 0.000 1.107 145 H CA 1.840 57.956 56.048 0.114 0.000 1.298 145 H CB -0.322 29.475 29.762 0.058 0.000 1.377 145 H HN 0.336 nan 8.280 nan 0.000 0.519 146 G N -0.808 107.626 108.800 -0.609 0.000 2.343 146 G HA2 0.195 4.155 3.960 -0.000 0.000 0.289 146 G HA3 0.195 4.155 3.960 -0.000 0.000 0.289 146 G C -1.629 172.962 174.900 -0.515 0.000 1.295 146 G CA -0.400 44.473 45.100 -0.378 0.000 0.869 146 G HN 0.287 nan 8.290 nan 0.000 0.522 147 M N 1.148 120.645 119.600 -0.172 0.000 2.157 147 M HA 0.725 5.204 4.480 -0.000 0.000 0.354 147 M C -0.793 175.553 176.300 0.075 0.000 1.170 147 M CA -0.271 55.008 55.300 -0.036 0.000 1.060 147 M CB 0.879 33.512 32.600 0.054 0.000 1.615 147 M HN 0.713 nan 8.290 nan 0.000 0.460 148 E N 4.372 124.656 120.200 0.140 0.000 2.334 148 E HA 0.179 4.529 4.350 -0.000 0.000 0.280 148 E C -1.895 174.797 176.600 0.154 0.000 0.899 148 E CA -0.506 56.006 56.400 0.188 0.000 0.813 148 E CB 1.217 31.088 29.700 0.285 0.000 1.318 148 E HN 0.589 nan 8.360 nan 0.000 0.399 149 Y N 3.127 123.383 120.300 -0.074 0.000 2.881 149 Y HA 0.047 4.597 4.550 -0.000 0.000 0.335 149 Y C -0.262 175.641 175.900 0.005 0.000 1.263 149 Y CA 1.176 59.175 58.100 -0.169 0.000 1.572 149 Y CB 0.682 38.884 38.460 -0.430 0.000 1.237 149 Y HN 0.339 nan 8.280 nan 0.000 0.568 150 S N 6.059 121.688 115.700 -0.118 0.000 2.707 150 S HA 0.351 4.821 4.470 -0.000 0.000 0.312 150 S C 0.266 174.789 174.600 -0.128 0.000 1.116 150 S CA -0.901 57.252 58.200 -0.077 0.000 1.078 150 S CB 0.348 63.538 63.200 -0.016 0.000 0.997 150 S HN 0.857 nan 8.310 nan 0.000 0.477 151 N N 3.054 121.653 118.700 -0.168 0.000 2.173 151 N HA -0.079 4.661 4.740 -0.000 0.000 0.184 151 N C 1.431 177.046 175.510 0.176 0.000 1.025 151 N CA 1.535 54.533 53.050 -0.088 0.000 0.852 151 N CB -0.593 37.602 38.487 -0.486 0.000 0.998 151 N HN 0.647 nan 8.380 nan 0.000 0.427 152 T N 0.578 115.256 114.554 0.206 0.000 2.737 152 T HA -0.126 4.224 4.350 -0.000 0.000 0.269 152 T C 1.965 176.702 174.700 0.063 0.000 1.040 152 T CA 1.440 63.700 62.100 0.268 0.000 1.142 152 T CB -0.699 68.268 68.868 0.166 0.000 0.861 152 T HN 0.397 nan 8.240 nan 0.000 0.456 153 G N -0.169 108.616 108.800 -0.025 0.000 2.418 153 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.217 153 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.217 153 G C 1.207 175.963 174.900 -0.239 0.000 1.158 153 G CA 0.412 45.410 45.100 -0.170 0.000 0.771 153 G HN 0.511 nan 8.290 nan 0.000 0.545 154 Y N 0.108 120.335 120.300 -0.122 0.000 2.395 154 Y HA 0.043 4.593 4.550 -0.000 0.000 0.293 154 Y C 2.907 178.741 175.900 -0.110 0.000 1.123 154 Y CA 0.306 58.332 58.100 -0.123 0.000 1.227 154 Y CB -0.007 38.389 38.460 -0.106 0.000 1.012 154 Y HN 0.040 nan 8.280 nan 0.000 0.552 155 V N 0.056 120.023 119.914 0.087 0.000 2.295 155 V HA -0.320 3.799 4.120 -0.000 0.000 0.246 155 V C 2.150 178.218 176.094 -0.043 0.000 1.049 155 V CA 1.860 64.178 62.300 0.030 0.000 1.024 155 V CB -0.674 31.179 31.823 0.051 0.000 0.648 155 V HN 0.380 nan 8.190 nan 0.000 0.447 156 L N -0.145 121.000 121.223 -0.130 0.000 2.201 156 L HA -0.078 4.262 4.340 -0.000 0.000 0.212 156 L C 2.634 179.444 176.870 -0.099 0.000 1.105 156 L CA 1.218 55.904 54.840 -0.255 0.000 0.775 156 L CB -0.704 41.057 42.059 -0.497 0.000 0.913 156 L HN 0.341 nan 8.230 nan 0.000 0.440 157 A N 0.341 123.062 122.820 -0.166 0.000 1.898 157 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 157 A C 2.424 179.926 177.584 -0.137 0.000 1.181 157 A CA 1.594 53.508 52.037 -0.205 0.000 0.620 157 A CB -1.190 17.622 19.000 -0.313 0.000 0.819 157 A HN 0.412 nan 8.150 nan 0.000 0.442 158 G N -0.383 108.347 108.800 -0.115 0.000 2.418 158 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.217 158 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.217 158 G C 1.611 176.571 174.900 0.101 0.000 1.158 158 G CA 1.238 46.274 45.100 -0.107 0.000 0.771 158 G HN 0.487 nan 8.290 nan 0.000 0.545 159 M N -0.001 119.683 119.600 0.140 0.000 2.279 159 M HA 0.108 4.588 4.480 -0.000 0.000 0.264 159 M C 2.399 178.789 176.300 0.150 0.000 1.062 159 M CA 0.953 56.393 55.300 0.232 0.000 1.099 159 M CB -0.248 32.570 32.600 0.363 0.000 1.394 159 M HN 0.191 nan 8.290 nan 0.000 0.426 160 I N -0.046 120.505 120.570 -0.033 0.000 2.286 160 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 160 I C 2.207 178.239 176.117 -0.142 0.000 1.104 160 I CA 1.190 62.270 61.300 -0.366 0.000 1.397 160 I CB -0.302 37.202 38.000 -0.826 0.000 1.072 160 I HN 0.238 nan 8.210 nan 0.000 0.417 161 I N 1.053 121.556 120.570 -0.112 0.000 2.142 161 I HA -0.294 3.876 4.170 -0.000 0.000 0.240 161 I C 2.864 178.954 176.117 -0.045 0.000 1.078 161 I CA 1.557 62.784 61.300 -0.121 0.000 1.343 161 I CB -0.506 37.439 38.000 -0.091 0.000 1.046 161 I HN 0.156 nan 8.210 nan 0.000 0.405 162 A N -0.057 122.803 122.820 0.067 0.000 1.908 162 A HA -0.306 4.014 4.320 -0.000 0.000 0.218 162 A C 2.360 179.995 177.584 0.084 0.000 1.181 162 A CA 2.024 54.107 52.037 0.077 0.000 0.627 162 A CB -1.185 17.890 19.000 0.125 0.000 0.818 162 A HN 0.587 nan 8.150 nan 0.000 0.445 163 H N -0.384 118.712 119.070 0.043 0.000 2.270 163 H HA -0.113 4.443 4.556 -0.000 0.000 0.299 163 H C 1.830 177.193 175.328 0.059 0.000 1.077 163 H CA 1.860 57.950 56.048 0.070 0.000 1.294 163 H CB -0.043 29.800 29.762 0.135 0.000 1.371 163 H HN 0.459 nan 8.280 nan 0.000 0.491 164 E N -0.101 120.079 120.200 -0.033 0.000 2.150 164 E HA -0.097 4.253 4.350 -0.000 0.000 0.193 164 E C 2.301 178.835 176.600 -0.109 0.000 0.985 164 E CA 1.573 57.920 56.400 -0.087 0.000 0.814 164 E CB -0.244 29.500 29.700 0.073 0.000 0.752 164 E HN 0.701 nan 8.360 nan 0.000 0.466 165 T N -2.979 111.517 114.554 -0.097 0.000 3.014 165 T HA 0.151 4.501 4.350 -0.000 0.000 0.263 165 T C 1.666 176.332 174.700 -0.056 0.000 1.078 165 T CA 1.043 63.099 62.100 -0.074 0.000 1.135 165 T CB 0.185 69.004 68.868 -0.082 0.000 0.895 165 T HN 0.263 nan 8.240 nan 0.000 0.480 166 G N 0.753 109.512 108.800 -0.068 0.000 2.176 166 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.253 166 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.253 166 G C -0.041 174.843 174.900 -0.026 0.000 0.979 166 G CA 0.313 45.381 45.100 -0.053 0.000 0.641 166 G HN 0.722 nan 8.290 nan 0.000 0.530 167 K N 0.269 120.653 120.400 -0.026 0.000 2.352 167 K HA 0.694 5.014 4.320 -0.000 0.000 0.240 167 K C -2.642 173.920 176.600 -0.064 0.000 1.017 167 K CA -2.217 54.050 56.287 -0.033 0.000 0.851 167 K CB 1.384 33.872 32.500 -0.020 0.000 1.261 167 K HN -0.044 nan 8.250 nan 0.000 0.451 168 P HA -0.051 nan 4.420 nan 0.000 0.267 168 P C -0.069 177.074 177.300 -0.263 0.000 1.200 168 P CA 0.016 62.918 63.100 -0.331 0.000 0.772 168 P CB 0.131 31.494 31.700 -0.562 0.000 0.855 169 Y N 0.905 121.104 120.300 -0.168 0.000 2.315 169 Y HA -0.206 4.344 4.550 -0.000 0.000 0.288 169 Y C 1.975 177.860 175.900 -0.025 0.000 1.154 169 Y CA 1.470 59.535 58.100 -0.058 0.000 1.229 169 Y CB -2.072 36.382 38.460 -0.010 0.000 0.980 169 Y HN 0.315 nan 8.280 nan 0.000 0.540 170 S N -0.290 115.235 115.700 -0.290 0.000 2.419 170 S HA -0.272 4.198 4.470 -0.000 0.000 0.235 170 S C 1.625 176.230 174.600 0.008 0.000 1.019 170 S CA 1.357 59.526 58.200 -0.053 0.000 0.982 170 S CB -0.784 62.355 63.200 -0.101 0.000 0.789 170 S HN 0.653 nan 8.310 nan 0.000 0.490 171 D N 0.958 121.345 120.400 -0.022 0.000 2.097 171 D HA -0.177 4.463 4.640 -0.000 0.000 0.197 171 D C 1.920 178.237 176.300 0.029 0.000 0.984 171 D CA 1.417 55.423 54.000 0.011 0.000 0.826 171 D CB -0.419 40.386 40.800 0.008 0.000 0.973 171 D HN 0.567 nan 8.370 nan 0.000 0.460 172 H N -0.996 118.046 119.070 -0.046 0.000 2.353 172 H HA -0.011 4.545 4.556 -0.000 0.000 0.300 172 H C 1.727 176.966 175.328 -0.147 0.000 1.090 172 H CA 1.264 57.279 56.048 -0.056 0.000 1.327 172 H CB -0.178 29.578 29.762 -0.008 0.000 1.383 172 H HN 0.129 nan 8.280 nan 0.000 0.508 173 L N -0.111 120.993 121.223 -0.198 0.000 2.217 173 L HA -0.001 4.339 4.340 -0.000 0.000 0.211 173 L C 2.592 178.777 176.870 -1.143 0.000 1.107 173 L CA 1.297 55.747 54.840 -0.650 0.000 0.783 173 L CB -0.595 41.099 42.059 -0.609 0.000 0.919 173 L HN 0.188 nan 8.230 nan 0.000 0.442 174 R N -0.449 119.731 120.500 -0.533 0.000 2.055 174 R HA -0.113 4.227 4.340 -0.000 0.000 0.228 174 R C 2.492 178.703 176.300 -0.148 0.000 1.143 174 R CA 1.524 57.514 56.100 -0.183 0.000 0.945 174 R CB -0.173 30.160 30.300 0.056 0.000 0.841 174 R HN 0.439 nan 8.270 nan 0.000 0.429 175 S N -0.229 115.393 115.700 -0.129 0.000 2.423 175 S HA -0.064 4.406 4.470 -0.000 0.000 0.231 175 S C 1.718 176.243 174.600 -0.126 0.000 1.014 175 S CA 0.816 58.963 58.200 -0.089 0.000 0.965 175 S CB -0.047 63.123 63.200 -0.050 0.000 0.785 175 S HN 0.373 nan 8.310 nan 0.000 0.495 176 R N -0.700 119.664 120.500 -0.227 0.000 2.476 176 R HA 0.522 4.862 4.340 -0.000 0.000 0.276 176 R C 0.971 177.181 176.300 -0.151 0.000 0.941 176 R CA 0.201 56.175 56.100 -0.211 0.000 1.088 176 R CB 0.367 30.461 30.300 -0.343 0.000 1.216 176 R HN 0.424 nan 8.270 nan 0.000 0.533 177 I N -1.600 118.854 120.570 -0.193 0.000 3.878 177 I HA 0.071 4.241 4.170 -0.000 0.000 0.273 177 I C 0.865 177.029 176.117 0.078 0.000 1.165 177 I CA 0.127 61.392 61.300 -0.058 0.000 1.360 177 I CB 0.047 37.999 38.000 -0.081 0.000 1.539 177 I HN -0.112 nan 8.210 nan 0.000 0.447 178 F N 2.001 121.942 119.950 -0.015 0.000 2.084 178 F HA -0.019 4.508 4.527 -0.000 0.000 0.296 178 F C 2.688 178.461 175.800 -0.044 0.000 1.111 178 F CA 1.255 59.218 58.000 -0.062 0.000 1.224 178 F CB -1.430 37.472 39.000 -0.163 0.000 0.991 178 F HN -0.002 nan 8.300 nan 0.000 0.471 179 A N 0.880 123.778 122.820 0.129 0.000 1.854 179 A HA -0.050 4.269 4.320 -0.000 0.000 0.214 179 A C -0.144 177.470 177.584 0.050 0.000 1.192 179 A CA 1.328 53.403 52.037 0.063 0.000 0.611 179 A CB -2.246 16.773 19.000 0.032 0.000 0.832 179 A HN 0.267 nan 8.150 nan 0.000 0.442 180 P HA -0.063 nan 4.420 nan 0.000 0.231 180 P C 0.876 178.206 177.300 0.051 0.000 1.158 180 P CA 0.856 63.977 63.100 0.034 0.000 0.763 180 P CB -0.019 31.694 31.700 0.021 0.000 0.805 181 L N -1.686 119.582 121.223 0.075 0.000 2.737 181 L HA 0.545 4.885 4.340 -0.000 0.000 0.182 181 L C 1.293 178.201 176.870 0.063 0.000 1.361 181 L CA 0.641 55.529 54.840 0.080 0.000 0.955 181 L CB -0.967 41.166 42.059 0.124 0.000 1.267 181 L HN -0.069 nan 8.230 nan 0.000 0.572 182 G N 0.245 109.086 108.800 0.069 0.000 3.813 182 G HA2 0.147 4.107 3.960 -0.000 0.000 0.234 182 G HA3 0.147 4.107 3.960 -0.000 0.000 0.234 182 G C -0.607 174.300 174.900 0.012 0.000 3.831 182 G CA -0.657 44.464 45.100 0.035 0.000 0.585 182 G HN 0.021 nan 8.290 nan 0.000 0.267 183 M N 1.705 121.307 119.600 0.004 0.000 2.664 183 M HA 0.274 4.754 4.480 -0.000 0.000 0.332 183 M C 1.268 177.420 176.300 -0.246 0.000 1.354 183 M CA -0.532 54.713 55.300 -0.091 0.000 1.399 183 M CB 0.803 33.352 32.600 -0.085 0.000 1.224 183 M HN -0.011 nan 8.290 nan 0.000 0.479 184 K N 0.423 120.699 120.400 -0.207 0.000 2.365 184 K HA 0.017 4.337 4.320 -0.000 0.000 0.197 184 K C 0.199 176.529 176.600 -0.450 0.000 1.042 184 K CA 0.858 56.987 56.287 -0.264 0.000 0.987 184 K CB 0.216 32.651 32.500 -0.108 0.000 0.779 184 K HN 0.499 nan 8.250 nan 0.000 0.484 185 D N 0.642 120.815 120.400 -0.379 0.000 2.358 185 D HA 0.031 4.671 4.640 -0.000 0.000 0.224 185 D C -0.631 175.381 176.300 -0.480 0.000 1.123 185 D CA 0.297 54.122 54.000 -0.293 0.000 0.833 185 D CB 0.520 41.315 40.800 -0.008 0.000 0.946 185 D HN -0.095 nan 8.370 nan 0.000 0.505 186 T N 0.680 114.691 114.554 -0.904 0.000 2.772 186 T HA 0.290 4.640 4.350 -0.000 0.000 0.288 186 T C -0.522 173.556 174.700 -1.037 0.000 0.994 186 T CA -0.646 60.925 62.100 -0.882 0.000 0.951 186 T CB 1.084 69.268 68.868 -1.140 0.000 0.933 186 T HN 0.016 nan 8.240 nan 0.000 0.447 187 W N 1.691 122.770 121.300 -0.369 0.000 2.781 187 W HA 0.516 5.176 4.660 -0.000 0.000 0.345 187 W C -0.782 175.662 176.519 -0.127 0.000 1.085 187 W CA -1.064 56.173 57.345 -0.181 0.000 1.198 187 W CB 1.913 31.351 29.460 -0.035 0.000 1.423 187 W HN 0.208 nan 8.180 nan 0.000 0.532 188 V N 2.433 122.507 119.914 0.267 0.000 2.270 188 V HA 0.172 4.292 4.120 -0.000 0.000 0.263 188 V C 1.183 177.433 176.094 0.259 0.000 1.066 188 V CA -0.038 62.419 62.300 0.261 0.000 0.857 188 V CB 0.205 32.226 31.823 0.330 0.000 1.099 188 V HN 0.929 nan 8.190 nan 0.000 0.476 189 G N 3.712 112.630 108.800 0.197 0.000 2.556 189 G HA2 -0.290 3.669 3.960 -0.000 0.000 0.220 189 G HA3 -0.290 3.669 3.960 -0.000 0.000 0.220 189 G C 1.398 176.392 174.900 0.158 0.000 1.156 189 G CA 1.902 47.119 45.100 0.196 0.000 0.766 189 G HN 0.583 nan 8.290 nan 0.000 0.583 190 T N -0.355 114.275 114.554 0.127 0.000 2.833 190 T HA -0.058 4.292 4.350 -0.000 0.000 0.269 190 T C 1.818 176.327 174.700 -0.317 0.000 1.054 190 T CA 1.774 63.839 62.100 -0.059 0.000 1.135 190 T CB -0.212 68.641 68.868 -0.024 0.000 0.869 190 T HN 0.613 nan 8.240 nan 0.000 0.466 191 H N -0.417 118.677 119.070 0.041 0.000 3.241 191 H HA 0.419 4.975 4.556 -0.000 0.000 0.260 191 H C 0.127 175.492 175.328 0.061 0.000 1.084 191 H CA -0.186 55.862 56.048 0.001 0.000 1.203 191 H CB 0.913 30.605 29.762 -0.118 0.000 1.524 191 H HN 0.281 nan 8.280 nan 0.000 0.521 192 E N 0.441 120.769 120.200 0.214 0.000 2.272 192 E HA 0.318 4.668 4.350 -0.000 0.000 0.269 192 E C -0.914 175.806 176.600 0.200 0.000 0.877 192 E CA -0.688 55.854 56.400 0.236 0.000 0.755 192 E CB 2.286 32.208 29.700 0.370 0.000 1.192 192 E HN -0.004 nan 8.360 nan 0.000 0.422 193 T N 3.148 117.750 114.554 0.080 0.000 2.749 193 T HA 0.327 4.677 4.350 -0.000 0.000 0.295 193 T C -0.333 174.182 174.700 -0.307 0.000 0.936 193 T CA -0.424 61.633 62.100 -0.071 0.000 1.060 193 T CB -0.257 68.535 68.868 -0.127 0.000 0.904 193 T HN 0.313 nan 8.240 nan 0.000 0.500 194 F N 2.006 121.619 119.950 -0.561 0.000 2.432 194 F HA 0.706 5.233 4.527 -0.000 0.000 0.329 194 F C -2.687 172.694 175.800 -0.698 0.000 1.076 194 F CA -3.536 53.808 58.000 -1.094 0.000 1.018 194 F CB -0.154 38.331 39.000 -0.859 0.000 1.201 194 F HN 0.209 nan 8.300 nan 0.000 0.489 195 P HA 0.155 nan 4.420 nan 0.000 0.268 195 P C 0.455 177.518 177.300 -0.394 0.000 1.282 195 P CA -0.028 62.791 63.100 -0.469 0.000 0.880 195 P CB 0.314 31.825 31.700 -0.315 0.000 0.971 196 I N 3.217 123.474 120.570 -0.521 0.000 2.044 196 I HA -0.332 3.838 4.170 -0.000 0.000 0.234 196 I C 2.407 178.434 176.117 -0.149 0.000 1.031 196 I CA 1.724 62.770 61.300 -0.423 0.000 1.305 196 I CB -1.282 36.494 38.000 -0.374 0.000 1.026 196 I HN 0.354 nan 8.210 nan 0.000 0.392 197 E N 2.360 122.479 120.200 -0.134 0.000 2.301 197 E HA -0.289 4.061 4.350 -0.000 0.000 0.202 197 E C 1.840 178.409 176.600 -0.052 0.000 1.017 197 E CA 1.558 57.914 56.400 -0.072 0.000 0.831 197 E CB -0.799 28.856 29.700 -0.074 0.000 0.742 197 E HN 0.598 nan 8.360 nan 0.000 0.491 198 R N 1.400 121.859 120.500 -0.069 0.000 2.323 198 R HA 0.028 4.368 4.340 -0.000 0.000 0.198 198 R C 0.944 177.213 176.300 -0.051 0.000 0.988 198 R CA 0.634 56.684 56.100 -0.083 0.000 1.041 198 R CB -0.237 30.025 30.300 -0.064 0.000 0.926 198 R HN 0.554 nan 8.270 nan 0.000 0.476 199 E N 0.670 120.889 120.200 0.032 0.000 2.248 199 E HA 0.512 4.862 4.350 -0.000 0.000 0.272 199 E C -0.874 175.778 176.600 0.086 0.000 1.008 199 E CA -0.708 55.717 56.400 0.043 0.000 0.856 199 E CB 1.231 31.033 29.700 0.170 0.000 1.120 199 E HN -0.024 nan 8.360 nan 0.000 0.397 200 A N 2.778 125.562 122.820 -0.059 0.000 2.351 200 A HA 0.277 4.597 4.320 -0.000 0.000 0.257 200 A C -0.009 177.657 177.584 0.137 0.000 1.087 200 A CA -0.693 51.316 52.037 -0.046 0.000 0.798 200 A CB 0.390 19.228 19.000 -0.270 0.000 1.033 200 A HN 0.558 nan 8.150 nan 0.000 0.488 201 R N 0.526 121.065 120.500 0.064 0.000 2.539 201 R HA 0.414 4.754 4.340 -0.000 0.000 0.275 201 R C 0.476 176.724 176.300 -0.087 0.000 1.077 201 R CA 0.206 56.245 56.100 -0.102 0.000 1.097 201 R CB 0.470 30.604 30.300 -0.277 0.000 1.018 201 R HN 0.811 nan 8.270 nan 0.000 0.483 202 G N 1.426 110.036 108.800 -0.316 0.000 2.371 202 G HA2 0.550 4.510 3.960 -0.000 0.000 0.326 202 G HA3 0.550 4.510 3.960 -0.000 0.000 0.326 202 G C -1.307 173.195 174.900 -0.662 0.000 1.127 202 G CA -0.300 44.653 45.100 -0.245 0.000 0.885 202 G HN 0.376 nan 8.290 nan 0.000 0.477 203 Y N 0.574 120.790 120.300 -0.140 0.000 2.499 203 Y HA 0.609 5.159 4.550 -0.000 0.000 0.347 203 Y C 0.238 175.840 175.900 -0.498 0.000 0.987 203 Y CA -1.099 56.814 58.100 -0.311 0.000 1.044 203 Y CB 2.564 40.894 38.460 -0.216 0.000 1.245 203 Y HN 0.181 nan 8.280 nan 0.000 0.461 204 M N 2.670 121.978 119.600 -0.486 0.000 2.465 204 M HA 0.458 4.938 4.480 -0.000 0.000 0.316 204 M C -1.138 174.766 176.300 -0.660 0.000 1.121 204 M CA -0.652 54.361 55.300 -0.479 0.000 0.934 204 M CB 1.859 34.303 32.600 -0.260 0.000 1.692 204 M HN 0.876 nan 8.290 nan 0.000 0.444 230 S N 0.862 116.032 115.700 -0.883 0.000 2.846 230 S HA 0.137 4.607 4.470 -0.000 0.000 0.249 230 S C 1.280 175.431 174.600 -0.750 0.000 1.028 230 S CA 0.038 57.379 58.200 -1.431 0.000 1.043 230 S CB 0.297 62.306 63.200 -1.985 0.000 0.990 230 S HN 0.395 nan 8.310 nan 0.000 0.564 231 T N 2.501 116.766 114.554 -0.481 0.000 2.699 231 T HA -0.099 4.251 4.350 -0.000 0.000 0.268 231 T C 0.866 175.494 174.700 -0.121 0.000 1.036 231 T CA 1.550 63.469 62.100 -0.302 0.000 1.147 231 T CB -0.321 68.410 68.868 -0.229 0.000 0.862 231 T HN 0.589 nan 8.240 nan 0.000 0.446 232 E N -0.631 119.546 120.200 -0.040 0.000 2.651 232 E HA 0.127 4.477 4.350 -0.000 0.000 0.213 232 E C 0.269 177.015 176.600 0.243 0.000 1.028 232 E CA -0.487 55.963 56.400 0.084 0.000 1.183 232 E CB 0.207 29.935 29.700 0.047 0.000 1.188 232 E HN 0.419 nan 8.360 nan 0.000 0.444 233 W N 0.162 121.476 121.300 0.023 0.000 2.484 233 W HA 0.084 4.744 4.660 -0.000 0.000 0.320 233 W C 0.741 177.314 176.519 0.090 0.000 1.159 233 W CA 0.079 57.455 57.345 0.051 0.000 1.352 233 W CB -0.588 28.913 29.460 0.069 0.000 1.185 233 W HN 0.061 nan 8.180 nan 0.000 0.470 234 F N 3.604 123.719 119.950 0.276 0.000 2.410 234 F HA 0.306 4.832 4.527 -0.000 0.000 0.348 234 F C -1.567 174.311 175.800 0.130 0.000 1.106 234 F CA -2.566 55.534 58.000 0.167 0.000 1.163 234 F CB 0.478 39.568 39.000 0.149 0.000 1.129 234 F HN -0.304 nan 8.300 nan 0.000 0.516 235 P HA 0.083 nan 4.420 nan 0.000 0.275 235 P C 0.720 178.156 177.300 0.226 0.000 1.227 235 P CA -0.127 63.015 63.100 0.070 0.000 0.781 235 P CB 1.338 33.032 31.700 -0.009 0.000 0.906 236 L N 1.881 123.235 121.223 0.220 0.000 2.083 236 L HA -0.183 4.157 4.340 -0.000 0.000 0.209 236 L C 2.613 179.604 176.870 0.203 0.000 1.083 236 L CA 2.208 57.185 54.840 0.229 0.000 0.752 236 L CB -0.910 41.265 42.059 0.194 0.000 0.899 236 L HN 0.490 nan 8.230 nan 0.000 0.433 237 S N 0.002 115.795 115.700 0.156 0.000 2.419 237 S HA -0.146 4.324 4.470 -0.000 0.000 0.235 237 S C 2.012 176.692 174.600 0.132 0.000 1.019 237 S CA 1.095 59.376 58.200 0.134 0.000 0.982 237 S CB -0.898 62.367 63.200 0.108 0.000 0.789 237 S HN 0.457 nan 8.310 nan 0.000 0.490 238 G N 0.835 109.705 108.800 0.115 0.000 2.448 238 G HA2 0.168 4.128 3.960 -0.000 0.000 0.219 238 G HA3 0.168 4.128 3.960 -0.000 0.000 0.219 238 G C 1.499 176.414 174.900 0.025 0.000 1.127 238 G CA 0.712 45.656 45.100 -0.260 0.000 0.766 238 G HN 0.797 nan 8.290 nan 0.000 0.552 239 A N -0.094 122.901 122.820 0.291 0.000 1.901 239 A HA 0.305 4.625 4.320 -0.000 0.000 0.210 239 A C 1.270 178.987 177.584 0.222 0.000 1.208 239 A CA 1.354 53.584 52.037 0.322 0.000 0.644 239 A CB -0.305 18.844 19.000 0.249 0.000 0.863 239 A HN 0.571 nan 8.150 nan 0.000 0.454 240 N N -1.960 116.847 118.700 0.180 0.000 1.870 240 N HA -0.275 4.465 4.740 -0.000 0.000 0.135 240 N C 0.753 176.385 175.510 0.203 0.000 0.856 240 N CA 2.486 55.668 53.050 0.220 0.000 0.877 240 N CB -1.424 37.151 38.487 0.146 0.000 0.915 240 N HN 0.847 nan 8.380 nan 0.000 0.658 241 A N -0.721 122.153 122.820 0.091 0.000 2.178 241 A HA 0.269 4.588 4.320 -0.000 0.000 0.218 241 A C 2.288 179.871 177.584 -0.002 0.000 1.157 241 A CA 2.610 54.562 52.037 -0.142 0.000 0.689 241 A CB -1.240 17.441 19.000 -0.532 0.000 0.787 241 A HN 1.115 nan 8.150 nan 0.000 0.465 242 A N -0.917 121.970 122.820 0.112 0.000 1.898 242 A HA 0.342 4.662 4.320 -0.000 0.000 0.216 242 A C 1.570 179.179 177.584 0.041 0.000 1.181 242 A CA 1.564 53.666 52.037 0.108 0.000 0.620 242 A CB -0.380 18.779 19.000 0.266 0.000 0.819 242 A HN 1.348 nan 8.150 nan 0.000 0.442 243 G N -0.087 108.766 108.800 0.087 0.000 5.061 243 G HA2 0.327 4.287 3.960 -0.000 0.000 0.213 243 G HA3 0.327 4.287 3.960 -0.000 0.000 0.213 243 G C -0.239 174.712 174.900 0.084 0.000 1.463 243 G CA 0.657 45.792 45.100 0.058 0.000 0.617 243 G HN 0.331 nan 8.290 nan 0.000 0.289 244 D N -0.523 119.943 120.400 0.111 0.000 2.349 244 D HA 0.137 4.777 4.640 -0.000 0.000 0.214 244 D C 1.051 177.393 176.300 0.070 0.000 1.063 244 D CA -0.251 53.826 54.000 0.127 0.000 0.847 244 D CB 0.163 41.081 40.800 0.198 0.000 0.933 244 D HN 0.354 nan 8.370 nan 0.000 0.513 245 M N 0.520 120.140 119.600 0.033 0.000 2.255 245 M HA 0.313 4.793 4.480 -0.000 0.000 0.336 245 M C -0.680 175.562 176.300 -0.098 0.000 1.135 245 M CA -0.384 54.894 55.300 -0.037 0.000 1.145 245 M CB 2.199 34.746 32.600 -0.089 0.000 1.473 245 M HN -0.268 nan 8.290 nan 0.000 0.462 246 V N 1.537 121.354 119.914 -0.163 0.000 2.638 246 V HA 0.687 4.807 4.120 -0.000 0.000 0.306 246 V C -0.487 175.551 176.094 -0.093 0.000 1.052 246 V CA -0.191 61.988 62.300 -0.202 0.000 0.885 246 V CB 1.971 33.421 31.823 -0.621 0.000 0.999 246 V HN 0.986 nan 8.190 nan 0.000 0.424 247 S N 2.234 117.935 115.700 0.002 0.000 2.683 247 S HA 0.642 5.112 4.470 -0.000 0.000 0.269 247 S C -0.587 174.122 174.600 0.181 0.000 1.165 247 S CA 0.081 58.301 58.200 0.033 0.000 0.840 247 S CB 2.018 65.162 63.200 -0.094 0.000 1.169 247 S HN 1.034 nan 8.310 nan 0.000 0.490 248 T N 0.291 114.944 114.554 0.163 0.000 2.943 248 T HA 0.595 4.945 4.350 -0.000 0.000 0.284 248 T C -2.346 172.466 174.700 0.186 0.000 1.015 248 T CA -1.727 60.537 62.100 0.272 0.000 1.042 248 T CB 1.052 70.032 68.868 0.187 0.000 1.055 248 T HN 0.275 nan 8.240 nan 0.000 0.500 249 P HA -0.087 nan 4.420 nan 0.000 0.220 249 P C 1.537 178.887 177.300 0.083 0.000 1.144 249 P CA 0.761 63.905 63.100 0.073 0.000 0.800 249 P CB 0.071 31.781 31.700 0.017 0.000 0.772 250 R N 0.061 120.616 120.500 0.092 0.000 2.073 250 R HA -0.145 4.195 4.340 -0.000 0.000 0.234 250 R C 1.473 177.822 176.300 0.082 0.000 1.134 250 R CA 1.886 58.031 56.100 0.076 0.000 0.952 250 R CB -0.536 29.805 30.300 0.067 0.000 0.850 250 R HN 0.087 nan 8.270 nan 0.000 0.433 251 D N 0.390 120.836 120.400 0.075 0.000 2.149 251 D HA -0.114 4.525 4.640 -0.000 0.000 0.201 251 D C 1.923 178.329 176.300 0.176 0.000 0.972 251 D CA 0.743 54.790 54.000 0.078 0.000 0.835 251 D CB -0.069 40.719 40.800 -0.020 0.000 0.966 251 D HN 0.195 nan 8.370 nan 0.000 0.476 252 I N 0.820 121.500 120.570 0.185 0.000 2.163 252 I HA -0.184 3.986 4.170 -0.000 0.000 0.243 252 I C 2.414 178.702 176.117 0.286 0.000 1.085 252 I CA 0.783 62.255 61.300 0.288 0.000 1.347 252 I CB -1.080 37.045 38.000 0.208 0.000 1.044 252 I HN -0.072 nan 8.210 nan 0.000 0.408 253 V N 0.759 120.777 119.914 0.174 0.000 2.759 253 V HA -0.209 3.911 4.120 -0.000 0.000 0.256 253 V C 2.432 178.605 176.094 0.133 0.000 1.080 253 V CA 1.255 63.632 62.300 0.128 0.000 1.101 253 V CB -0.744 31.123 31.823 0.073 0.000 0.698 253 V HN 0.402 nan 8.190 nan 0.000 0.477 254 K N -0.335 120.161 120.400 0.160 0.000 2.026 254 K HA -0.183 4.136 4.320 -0.000 0.000 0.208 254 K C 2.084 178.813 176.600 0.214 0.000 1.048 254 K CA 1.910 58.293 56.287 0.160 0.000 0.929 254 K CB -0.338 32.252 32.500 0.151 0.000 0.713 254 K HN 0.460 nan 8.250 nan 0.000 0.439 255 F N 2.001 122.047 119.950 0.159 0.000 2.102 255 F HA -0.154 4.373 4.527 -0.000 0.000 0.298 255 F C 1.697 177.554 175.800 0.095 0.000 1.105 255 F CA 1.240 59.343 58.000 0.170 0.000 1.239 255 F CB -0.409 38.771 39.000 0.300 0.000 0.991 255 F HN -0.116 nan 8.300 nan 0.000 0.474 256 L N 0.549 121.717 121.223 -0.092 0.000 1.956 256 L HA -0.344 3.996 4.340 -0.000 0.000 0.216 256 L C 2.465 179.335 176.870 -0.000 0.000 1.073 256 L CA 1.848 56.620 54.840 -0.114 0.000 0.762 256 L CB -1.198 40.929 42.059 0.113 0.000 0.889 256 L HN 0.186 nan 8.230 nan 0.000 0.433 257 N N 0.228 118.952 118.700 0.041 0.000 2.061 257 N HA -0.227 4.513 4.740 -0.000 0.000 0.193 257 N C 1.843 177.360 175.510 0.011 0.000 1.030 257 N CA 1.746 54.827 53.050 0.051 0.000 0.856 257 N CB -0.557 37.953 38.487 0.038 0.000 1.023 257 N HN 0.408 nan 8.380 nan 0.000 0.424 258 A N 1.350 124.147 122.820 -0.037 0.000 1.892 258 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 258 A C 2.308 179.814 177.584 -0.129 0.000 1.188 258 A CA 1.492 53.500 52.037 -0.049 0.000 0.631 258 A CB -0.872 18.134 19.000 0.010 0.000 0.822 258 A HN 0.279 nan 8.150 nan 0.000 0.447 259 L N -1.767 119.253 121.223 -0.338 0.000 2.005 259 L HA -0.013 4.327 4.340 -0.000 0.000 0.207 259 L C 2.200 178.865 176.870 -0.342 0.000 1.072 259 L CA 1.990 56.558 54.840 -0.453 0.000 0.744 259 L CB -0.732 40.784 42.059 -0.906 0.000 0.895 259 L HN 0.313 nan 8.230 nan 0.000 0.433 260 F N 0.249 120.089 119.950 -0.184 0.000 2.234 260 F HA -0.138 4.389 4.527 -0.000 0.000 0.299 260 F C 2.044 177.804 175.800 -0.068 0.000 1.087 260 F CA 1.243 59.177 58.000 -0.109 0.000 1.340 260 F CB -0.673 38.265 39.000 -0.104 0.000 1.031 260 F HN 0.181 nan 8.300 nan 0.000 0.500 261 D N -0.255 120.205 120.400 0.100 0.000 2.392 261 D HA 0.042 4.681 4.640 -0.000 0.000 0.228 261 D C 2.038 178.355 176.300 0.028 0.000 1.003 261 D CA 1.181 55.214 54.000 0.055 0.000 0.917 261 D CB -0.429 40.392 40.800 0.036 0.000 0.890 261 D HN 0.369 nan 8.370 nan 0.000 0.532 262 G N 0.882 109.686 108.800 0.007 0.000 2.136 262 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.242 262 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.242 262 G C 1.141 176.037 174.900 -0.006 0.000 0.989 262 G CA 0.314 45.413 45.100 -0.002 0.000 0.682 262 G HN 0.321 nan 8.290 nan 0.000 0.522 263 R N -0.410 120.083 120.500 -0.012 0.000 2.051 263 R HA 0.236 4.576 4.340 -0.000 0.000 0.225 263 R C 2.727 179.027 176.300 0.000 0.000 1.155 263 R CA 1.462 57.561 56.100 -0.001 0.000 0.945 263 R CB -0.253 30.051 30.300 0.007 0.000 0.840 263 R HN 0.521 nan 8.270 nan 0.000 0.432 264 I N 0.857 121.422 120.570 -0.008 0.000 2.110 264 I HA -0.182 3.988 4.170 -0.000 0.000 0.236 264 I C 0.549 176.672 176.117 0.010 0.000 1.068 264 I CA 0.785 62.092 61.300 0.012 0.000 1.333 264 I CB -0.261 37.761 38.000 0.037 0.000 1.054 264 I HN 0.004 nan 8.210 nan 0.000 0.402 265 L N 1.553 122.768 121.223 -0.012 0.000 2.325 265 L HA 0.195 4.535 4.340 -0.000 0.000 0.279 265 L C 0.125 176.990 176.870 -0.009 0.000 1.054 265 L CA -0.332 54.504 54.840 -0.006 0.000 0.804 265 L CB 0.589 42.627 42.059 -0.035 0.000 1.200 265 L HN 0.235 nan 8.230 nan 0.000 0.436 266 D N 1.963 122.366 120.400 0.006 0.000 2.380 266 D HA -0.012 4.627 4.640 -0.000 0.000 0.254 266 D C 0.672 176.978 176.300 0.011 0.000 1.288 266 D CA -0.224 53.782 54.000 0.009 0.000 1.008 266 D CB 0.508 41.317 40.800 0.016 0.000 1.099 266 D HN 0.363 nan 8.370 nan 0.000 0.537 267 Q N -0.346 119.462 119.800 0.015 0.000 1.956 267 Q HA -0.207 4.132 4.340 -0.000 0.000 0.208 267 Q C 1.861 177.892 176.000 0.052 0.000 0.998 267 Q CA 1.966 57.784 55.803 0.025 0.000 0.855 267 Q CB -0.659 28.080 28.738 0.002 0.000 0.928 267 Q HN 0.512 nan 8.270 nan 0.000 0.418 268 K N 0.314 120.732 120.400 0.030 0.000 2.147 268 K HA -0.122 4.198 4.320 -0.000 0.000 0.205 268 K C 1.963 178.635 176.600 0.120 0.000 1.049 268 K CA 1.247 57.569 56.287 0.059 0.000 0.936 268 K CB -0.064 32.439 32.500 0.004 0.000 0.722 268 K HN -0.069 nan 8.250 nan 0.000 0.446 269 R N -0.360 120.155 120.500 0.025 0.000 2.119 269 R HA 0.097 4.436 4.340 -0.000 0.000 0.222 269 R C 1.919 178.087 176.300 -0.219 0.000 1.088 269 R CA 0.615 56.646 56.100 -0.115 0.000 0.984 269 R CB -0.530 29.723 30.300 -0.079 0.000 0.884 269 R HN 0.230 nan 8.270 nan 0.000 0.447 270 L N -0.840 120.339 121.223 -0.073 0.000 2.156 270 L HA -0.024 4.316 4.340 -0.000 0.000 0.208 270 L C 1.753 178.631 176.870 0.013 0.000 1.095 270 L CA 1.489 56.284 54.840 -0.075 0.000 0.770 270 L CB -0.561 41.474 42.059 -0.040 0.000 0.914 270 L HN 0.282 nan 8.230 nan 0.000 0.439 271 W N 0.755 122.009 121.300 -0.076 0.000 2.354 271 W HA -0.166 4.494 4.660 -0.000 0.000 0.315 271 W C 2.309 178.821 176.519 -0.012 0.000 1.206 271 W CA 1.823 59.152 57.345 -0.026 0.000 1.290 271 W CB 0.003 29.455 29.460 -0.014 0.000 1.152 271 W HN 0.116 nan 8.180 nan 0.000 0.489 272 E N 0.040 120.327 120.200 0.145 0.000 2.097 272 E HA -0.316 4.034 4.350 -0.000 0.000 0.196 272 E C 2.113 178.698 176.600 -0.024 0.000 1.000 272 E CA 2.016 58.402 56.400 -0.024 0.000 0.804 272 E CB -0.893 28.793 29.700 -0.023 0.000 0.740 272 E HN 0.473 nan 8.360 nan 0.000 0.454 273 M N 0.493 120.009 119.600 -0.140 0.000 2.099 273 M HA -0.190 4.290 4.480 -0.000 0.000 0.262 273 M C 2.119 178.406 176.300 -0.022 0.000 1.067 273 M CA 1.869 57.148 55.300 -0.035 0.000 1.124 273 M CB 0.082 32.598 32.600 -0.140 0.000 1.353 273 M HN -0.017 nan 8.290 nan 0.000 0.410 274 K N -2.693 117.656 120.400 -0.085 0.000 2.350 274 K HA 0.102 4.422 4.320 -0.000 0.000 0.196 274 K C 0.793 177.320 176.600 -0.122 0.000 1.084 274 K CA 0.637 56.901 56.287 -0.038 0.000 0.967 274 K CB 0.192 32.736 32.500 0.074 0.000 0.950 274 K HN 0.110 nan 8.250 nan 0.000 0.512 275 D N 0.716 120.925 120.400 -0.318 0.000 2.380 275 D HA -0.028 4.612 4.640 -0.000 0.000 0.212 275 D C -0.004 175.877 176.300 -0.698 0.000 1.021 275 D CA 0.401 54.118 54.000 -0.472 0.000 0.884 275 D CB 0.038 40.516 40.800 -0.536 0.000 1.001 275 D HN 0.072 nan 8.370 nan 0.000 0.506 276 N N 1.606 119.753 118.700 -0.923 0.000 3.050 276 N HA 0.095 4.835 4.740 -0.000 0.000 0.289 276 N C -0.427 174.926 175.510 -0.261 0.000 1.209 276 N CA -0.098 52.516 53.050 -0.726 0.000 1.154 276 N CB -0.637 37.391 38.487 -0.764 0.000 1.444 276 N HN 0.231 nan 8.380 nan 0.000 0.529 277 I N -1.822 118.630 120.570 -0.198 0.000 2.676 277 I HA 0.595 4.764 4.170 -0.000 0.000 0.309 277 I C -0.068 176.017 176.117 -0.054 0.000 0.990 277 I CA -0.830 60.402 61.300 -0.112 0.000 1.168 277 I CB 1.580 39.526 38.000 -0.089 0.000 1.343 277 I HN -0.099 nan 8.210 nan 0.000 0.482 278 K N 2.975 123.356 120.400 -0.031 0.000 2.480 278 K HA 0.560 4.880 4.320 -0.000 0.000 0.258 278 K C -2.757 173.848 176.600 0.008 0.000 0.990 278 K CA -1.712 54.576 56.287 0.002 0.000 0.857 278 K CB 2.015 34.535 32.500 0.034 0.000 1.384 278 K HN 0.354 nan 8.250 nan 0.000 0.446 279 P HA 0.032 nan 4.420 nan 0.000 0.265 279 P C -1.550 175.779 177.300 0.049 0.000 1.193 279 P CA 0.065 63.180 63.100 0.025 0.000 0.765 279 P CB 0.687 32.400 31.700 0.022 0.000 0.823 280 A N 3.169 126.027 122.820 0.063 0.000 2.449 280 A HA 0.720 5.040 4.320 -0.000 0.000 0.302 280 A C -1.653 176.027 177.584 0.160 0.000 1.048 280 A CA -0.465 51.631 52.037 0.098 0.000 0.708 280 A CB 0.956 19.999 19.000 0.072 0.000 1.274 280 A HN 0.434 nan 8.150 nan 0.000 0.410 281 F N 1.509 121.468 119.950 0.015 0.000 2.532 281 F HA 0.780 5.307 4.527 -0.000 0.000 0.321 281 F C -1.451 174.375 175.800 0.043 0.000 1.089 281 F CA -1.606 56.403 58.000 0.014 0.000 0.926 281 F CB 1.626 40.624 39.000 -0.004 0.000 1.168 281 F HN 0.519 nan 8.300 nan 0.000 0.459 282 F N 7.576 126.863 119.950 -1.106 0.000 2.730 282 F HA 0.486 5.013 4.527 -0.000 0.000 0.335 282 F C -2.647 172.440 175.800 -1.188 0.000 1.212 282 F CA -2.336 55.046 58.000 -1.031 0.000 1.016 282 F CB 1.416 39.998 39.000 -0.695 0.000 1.290 282 F HN 0.311 nan 8.300 nan 0.000 0.495 283 P HA 0.070 nan 4.420 nan 0.000 0.263 283 P C 0.524 177.800 177.300 -0.041 0.000 1.168 283 P CA 1.939 64.815 63.100 -0.373 0.000 0.759 283 P CB 0.566 32.151 31.700 -0.191 0.000 0.782 284 G N 1.378 110.178 108.800 0.002 0.000 2.166 284 G HA2 -0.223 3.736 3.960 -0.000 0.000 0.260 284 G HA3 -0.223 3.736 3.960 -0.000 0.000 0.260 284 G C 0.265 175.136 174.900 -0.048 0.000 0.986 284 G CA 0.467 45.572 45.100 0.007 0.000 0.683 284 G HN 0.865 nan 8.290 nan 0.000 0.527 285 S N -1.548 114.097 115.700 -0.091 0.000 2.689 285 S HA 0.694 5.164 4.470 -0.000 0.000 0.306 285 S C 0.426 174.936 174.600 -0.150 0.000 1.104 285 S CA -0.420 57.676 58.200 -0.174 0.000 0.973 285 S CB 1.727 64.725 63.200 -0.337 0.000 1.121 285 S HN 0.007 nan 8.310 nan 0.000 0.523 286 N N 0.748 119.305 118.700 -0.238 0.000 2.276 286 N HA 0.208 4.948 4.740 -0.000 0.000 0.212 286 N C -0.591 174.738 175.510 -0.301 0.000 1.127 286 N CA -0.005 52.846 53.050 -0.331 0.000 0.834 286 N CB 0.160 38.217 38.487 -0.718 0.000 1.014 286 N HN 0.637 nan 8.380 nan 0.000 0.491 287 T N 0.211 114.632 114.554 -0.221 0.000 2.867 287 T HA 0.119 4.469 4.350 -0.000 0.000 0.297 287 T C 1.682 176.343 174.700 -0.065 0.000 0.989 287 T CA -0.079 61.925 62.100 -0.160 0.000 1.159 287 T CB 1.158 69.933 68.868 -0.155 0.000 0.928 287 T HN 0.119 nan 8.240 nan 0.000 0.538 288 V N -0.320 119.556 119.914 -0.064 0.000 3.539 288 V HA 0.778 4.898 4.120 -0.000 0.000 0.262 288 V C 0.451 176.543 176.094 -0.003 0.000 1.381 288 V CA 0.299 62.587 62.300 -0.019 0.000 1.060 288 V CB -0.480 31.316 31.823 -0.044 0.000 0.842 288 V HN 1.005 nan 8.190 nan 0.000 0.445 289 A N 1.391 124.199 122.820 -0.021 0.000 2.599 289 A HA 0.808 5.128 4.320 -0.000 0.000 0.290 289 A C -1.412 176.163 177.584 -0.014 0.000 1.101 289 A CA -0.131 51.899 52.037 -0.011 0.000 0.674 289 A CB 1.432 20.418 19.000 -0.023 0.000 1.277 289 A HN 0.671 nan 8.150 nan 0.000 0.419 290 N N -0.214 118.483 118.700 -0.005 0.000 2.484 290 N HA 0.543 5.283 4.740 -0.000 0.000 0.269 290 N C 0.046 175.525 175.510 -0.052 0.000 1.237 290 N CA 0.001 53.053 53.050 0.002 0.000 0.838 290 N CB 1.490 40.030 38.487 0.088 0.000 1.593 290 N HN 0.927 nan 8.380 nan 0.000 0.485 291 G N 0.013 108.779 108.800 -0.057 0.000 3.411 291 G HA2 0.209 4.169 3.960 -0.000 0.000 0.186 291 G HA3 0.209 4.169 3.960 -0.000 0.000 0.186 291 G C -0.749 173.994 174.900 -0.262 0.000 1.766 291 G CA 0.047 45.069 45.100 -0.130 0.000 0.971 291 G HN 0.679 nan 8.290 nan 0.000 0.590 292 H N -1.037 118.087 119.070 0.089 0.000 2.348 292 H HA 0.506 5.062 4.556 -0.000 0.000 0.232 292 H C 0.714 176.201 175.328 0.265 0.000 1.419 292 H CA 0.265 56.412 56.048 0.166 0.000 1.416 292 H CB 0.807 30.713 29.762 0.239 0.000 1.510 292 H HN 0.829 nan 8.280 nan 0.000 0.507 293 G N 0.433 109.425 108.800 0.320 0.000 2.797 293 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.195 293 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.195 293 G C -0.375 174.682 174.900 0.261 0.000 1.026 293 G CA -0.583 44.717 45.100 0.334 0.000 0.759 293 G HN 0.310 nan 8.290 nan 0.000 0.475 294 L N 1.741 123.065 121.223 0.169 0.000 2.346 294 L HA 0.752 5.092 4.340 -0.000 0.000 0.274 294 L C 0.086 176.972 176.870 0.028 0.000 1.007 294 L CA -1.032 53.870 54.840 0.105 0.000 0.818 294 L CB 2.037 44.153 42.059 0.095 0.000 1.284 294 L HN 0.070 nan 8.230 nan 0.000 0.424 295 L N 2.867 124.039 121.223 -0.086 0.000 2.344 295 L HA 0.518 4.858 4.340 -0.000 0.000 0.272 295 L C -0.650 176.176 176.870 -0.074 0.000 1.035 295 L CA -0.780 53.988 54.840 -0.121 0.000 0.807 295 L CB 1.709 43.600 42.059 -0.281 0.000 1.237 295 L HN 0.368 nan 8.230 nan 0.000 0.442 296 L N 2.727 123.908 121.223 -0.071 0.000 2.280 296 L HA 0.533 4.873 4.340 -0.000 0.000 0.287 296 L C -0.702 176.097 176.870 -0.119 0.000 1.023 296 L CA 0.148 54.946 54.840 -0.071 0.000 0.819 296 L CB 0.964 42.991 42.059 -0.053 0.000 1.212 296 L HN 0.523 nan 8.230 nan 0.000 0.420 297 M N 5.286 124.796 119.600 -0.149 0.000 2.311 297 M HA 0.515 4.995 4.480 -0.000 0.000 0.325 297 M C -0.435 175.644 176.300 -0.370 0.000 1.061 297 M CA -0.485 54.645 55.300 -0.284 0.000 0.957 297 M CB 2.139 34.562 32.600 -0.297 0.000 1.646 297 M HN 0.428 nan 8.290 nan 0.000 0.434 298 R N 2.550 122.781 120.500 -0.448 0.000 2.239 298 R HA 0.359 4.699 4.340 -0.000 0.000 0.332 298 R C -1.768 174.252 176.300 -0.467 0.000 0.988 298 R CA -0.342 55.551 56.100 -0.345 0.000 0.859 298 R CB 0.812 31.003 30.300 -0.182 0.000 1.148 298 R HN 0.573 nan 8.270 nan 0.000 0.482 299 Y N 2.565 122.831 120.300 -0.057 0.000 2.593 299 Y HA 0.248 4.798 4.550 -0.000 0.000 0.331 299 Y C 1.342 177.214 175.900 -0.046 0.000 0.986 299 Y CA 0.270 58.337 58.100 -0.056 0.000 1.262 299 Y CB 1.294 39.713 38.460 -0.068 0.000 1.098 299 Y HN 0.986 nan 8.280 nan 0.000 0.506 300 G N 1.831 110.665 108.800 0.057 0.000 2.601 300 G HA2 -0.424 3.535 3.960 -0.000 0.000 0.306 300 G HA3 -0.424 3.535 3.960 -0.000 0.000 0.306 300 G C 1.389 176.294 174.900 0.009 0.000 1.172 300 G CA 0.904 46.021 45.100 0.028 0.000 0.966 300 G HN 0.926 nan 8.290 nan 0.000 0.542 301 S N -0.337 115.370 115.700 0.011 0.000 2.556 301 S HA 0.564 5.034 4.470 -0.000 0.000 0.216 301 S C 0.793 175.393 174.600 -0.000 0.000 0.970 301 S CA 1.140 59.340 58.200 -0.000 0.000 0.912 301 S CB 0.320 63.518 63.200 -0.003 0.000 0.790 301 S HN 1.094 nan 8.310 nan 0.000 0.504 302 S N 2.643 118.354 115.700 0.018 0.000 2.472 302 S HA 0.467 4.937 4.470 -0.000 0.000 0.303 302 S C -0.730 173.890 174.600 0.033 0.000 1.099 302 S CA -0.862 57.353 58.200 0.024 0.000 1.077 302 S CB 1.218 64.442 63.200 0.040 0.000 1.031 302 S HN 0.633 nan 8.310 nan 0.000 0.487 303 E N 2.926 123.128 120.200 0.002 0.000 2.218 303 E HA 0.458 4.808 4.350 -0.000 0.000 0.263 303 E C -1.215 175.375 176.600 -0.017 0.000 0.879 303 E CA -0.740 55.648 56.400 -0.020 0.000 0.762 303 E CB 1.033 30.703 29.700 -0.051 0.000 1.166 303 E HN 0.386 nan 8.360 nan 0.000 0.415 304 L N 2.486 123.721 121.223 0.021 0.000 2.326 304 L HA 0.350 4.689 4.340 -0.000 0.000 0.278 304 L C 0.135 176.994 176.870 -0.019 0.000 1.092 304 L CA -0.909 53.937 54.840 0.010 0.000 0.810 304 L CB 0.745 42.868 42.059 0.107 0.000 1.153 304 L HN 0.415 nan 8.230 nan 0.000 0.439 305 K N 2.146 122.528 120.400 -0.031 0.000 2.356 305 K HA 0.577 4.897 4.320 -0.000 0.000 0.243 305 K C -0.217 176.494 176.600 0.185 0.000 1.072 305 K CA -0.087 56.242 56.287 0.070 0.000 1.014 305 K CB 0.655 33.224 32.500 0.116 0.000 1.523 305 K HN 0.742 nan 8.250 nan 0.000 0.455 306 G N 1.298 110.156 108.800 0.098 0.000 2.795 306 G HA2 0.239 4.199 3.960 -0.000 0.000 0.127 306 G HA3 0.239 4.199 3.960 -0.000 0.000 0.127 306 G C -1.405 173.513 174.900 0.030 0.000 1.203 306 G CA -0.395 44.780 45.100 0.124 0.000 1.145 306 G HN 0.505 nan 8.290 nan 0.000 0.580 307 H N -1.640 117.444 119.070 0.023 0.000 2.960 307 H HA 0.710 5.266 4.556 -0.000 0.000 0.338 307 H C -1.099 174.157 175.328 -0.121 0.000 1.261 307 H CA -0.629 55.395 56.048 -0.039 0.000 1.136 307 H CB 2.356 32.119 29.762 0.002 0.000 1.875 307 H HN 0.601 nan 8.280 nan 0.000 0.550 308 L N -0.044 121.183 121.223 0.007 0.000 2.409 308 L HA 0.814 5.154 4.340 -0.000 0.000 0.272 308 L C -0.111 176.664 176.870 -0.159 0.000 0.980 308 L CA -0.916 53.813 54.840 -0.186 0.000 0.826 308 L CB 1.916 43.699 42.059 -0.459 0.000 1.268 308 L HN 0.623 nan 8.230 nan 0.000 0.407 309 G N 1.727 110.469 108.800 -0.096 0.000 2.476 309 G HA2 0.500 4.460 3.960 -0.000 0.000 0.269 309 G HA3 0.500 4.460 3.960 -0.000 0.000 0.269 309 G C -0.484 174.383 174.900 -0.055 0.000 1.195 309 G CA -0.152 44.917 45.100 -0.051 0.000 0.843 309 G HN 0.753 nan 8.290 nan 0.000 0.545 310 Q N 0.470 120.266 119.800 -0.008 0.000 4.218 310 Q HA 0.054 4.394 4.340 -0.000 0.000 0.143 310 Q C -1.081 174.913 176.000 -0.011 0.000 0.803 310 Q CA -0.272 55.535 55.803 0.008 0.000 0.824 310 Q CB 0.518 29.289 28.738 0.055 0.000 1.548 310 Q HN 0.759 nan 8.270 nan 0.000 0.439 311 I N -1.782 118.771 120.570 -0.028 0.000 2.730 311 I HA 0.694 4.864 4.170 -0.000 0.000 0.298 311 I C -2.603 173.478 176.117 -0.060 0.000 1.089 311 I CA -2.432 58.814 61.300 -0.090 0.000 1.041 311 I CB 1.770 39.671 38.000 -0.164 0.000 1.235 311 I HN -0.008 nan 8.210 nan 0.000 0.423 312 P HA -0.026 nan 4.420 nan 0.000 0.252 312 P C 0.887 178.097 177.300 -0.150 0.000 1.126 312 P CA 1.937 65.005 63.100 -0.054 0.000 0.777 312 P CB -0.192 31.540 31.700 0.053 0.000 0.711 313 G N 2.705 111.437 108.800 -0.114 0.000 2.420 313 G HA2 -0.209 3.750 3.960 -0.000 0.000 0.221 313 G HA3 -0.209 3.750 3.960 -0.000 0.000 0.221 313 G C -0.137 174.881 174.900 0.196 0.000 1.117 313 G CA -0.277 44.775 45.100 -0.079 0.000 0.657 313 G HN 0.636 nan 8.290 nan 0.000 0.512 314 H N 1.540 120.598 119.070 -0.020 0.000 2.476 314 H HA 0.708 5.264 4.556 -0.000 0.000 0.328 314 H C -0.371 174.949 175.328 -0.014 0.000 1.073 314 H CA 0.244 56.306 56.048 0.023 0.000 1.229 314 H CB 1.488 31.295 29.762 0.075 0.000 1.432 314 H HN 0.253 nan 8.280 nan 0.000 0.477 315 T N 2.311 116.898 114.554 0.056 0.000 2.881 315 T HA 0.534 4.884 4.350 -0.000 0.000 0.291 315 T C -0.272 174.370 174.700 -0.097 0.000 0.990 315 T CA -0.979 61.110 62.100 -0.019 0.000 0.976 315 T CB 1.074 69.932 68.868 -0.017 0.000 0.970 315 T HN 0.611 nan 8.240 nan 0.000 0.438 316 S N 2.525 118.161 115.700 -0.105 0.000 2.632 316 S HA 0.884 5.354 4.470 -0.000 0.000 0.289 316 S C -1.224 173.303 174.600 -0.121 0.000 1.115 316 S CA -1.005 57.112 58.200 -0.139 0.000 0.889 316 S CB 1.514 64.636 63.200 -0.130 0.000 1.116 316 S HN 0.533 nan 8.310 nan 0.000 0.486 317 I N 2.432 122.933 120.570 -0.115 0.000 2.529 317 I HA 0.326 4.496 4.170 -0.000 0.000 0.284 317 I C -0.434 175.654 176.117 -0.049 0.000 1.088 317 I CA -0.526 60.724 61.300 -0.083 0.000 1.062 317 I CB 1.612 39.549 38.000 -0.105 0.000 1.218 317 I HN 0.979 nan 8.210 nan 0.000 0.442 318 M N 4.387 123.994 119.600 0.012 0.000 2.644 318 M HA 1.007 5.487 4.480 -0.000 0.000 0.316 318 M C -0.260 176.081 176.300 0.068 0.000 1.200 318 M CA -0.333 54.997 55.300 0.050 0.000 0.944 318 M CB 2.985 35.653 32.600 0.113 0.000 1.691 318 M HN 0.568 nan 8.290 nan 0.000 0.471 319 G N 1.415 110.255 108.800 0.066 0.000 2.358 319 G HA2 0.316 4.276 3.960 -0.000 0.000 0.301 319 G HA3 0.316 4.276 3.960 -0.000 0.000 0.301 319 G C -2.384 172.508 174.900 -0.014 0.000 1.539 319 G CA -1.125 44.012 45.100 0.061 0.000 0.893 319 G HN 1.075 nan 8.290 nan 0.000 0.636 320 R N 0.579 121.008 120.500 -0.117 0.000 2.514 320 R HA 0.543 4.883 4.340 -0.000 0.000 0.301 320 R C -1.337 174.782 176.300 -0.302 0.000 0.962 320 R CA -0.727 55.189 56.100 -0.307 0.000 0.882 320 R CB 1.647 31.521 30.300 -0.710 0.000 1.143 320 R HN 0.377 nan 8.270 nan 0.000 0.452 321 D N 3.161 123.434 120.400 -0.212 0.000 2.352 321 D HA 0.034 4.674 4.640 -0.000 0.000 0.245 321 D C 0.129 176.309 176.300 -0.201 0.000 1.224 321 D CA 0.148 54.052 54.000 -0.160 0.000 0.879 321 D CB 1.220 41.962 40.800 -0.097 0.000 1.057 321 D HN 0.625 nan 8.370 nan 0.000 0.491 322 E N 2.097 122.172 120.200 -0.208 0.000 2.418 322 E HA -0.084 4.266 4.350 -0.000 0.000 0.197 322 E C 1.080 177.618 176.600 -0.104 0.000 1.026 322 E CA 0.418 56.706 56.400 -0.186 0.000 0.862 322 E CB 0.478 30.081 29.700 -0.163 0.000 0.799 322 E HN 0.598 nan 8.360 nan 0.000 0.518 323 E N -0.251 119.899 120.200 -0.083 0.000 2.112 323 E HA -0.110 4.240 4.350 -0.000 0.000 0.190 323 E C 2.054 178.623 176.600 -0.052 0.000 0.979 323 E CA 1.642 58.010 56.400 -0.055 0.000 0.814 323 E CB 0.235 29.910 29.700 -0.042 0.000 0.762 323 E HN 0.304 nan 8.360 nan 0.000 0.460 324 T N -4.440 110.075 114.554 -0.065 0.000 3.114 324 T HA 0.313 4.662 4.350 -0.000 0.000 0.240 324 T C 1.525 176.186 174.700 -0.065 0.000 0.983 324 T CA 0.669 62.736 62.100 -0.056 0.000 1.151 324 T CB 0.988 69.825 68.868 -0.052 0.000 0.974 324 T HN 0.214 nan 8.240 nan 0.000 0.442 325 G N 1.263 110.008 108.800 -0.091 0.000 2.227 325 G HA2 0.217 4.176 3.960 -0.000 0.000 0.168 325 G HA3 0.217 4.176 3.960 -0.000 0.000 0.168 325 G C 0.174 175.016 174.900 -0.097 0.000 1.006 325 G CA -0.120 44.922 45.100 -0.097 0.000 0.684 325 G HN 1.036 nan 8.290 nan 0.000 0.489 326 A N 0.308 123.072 122.820 -0.094 0.000 2.362 326 A HA 0.861 5.181 4.320 -0.000 0.000 0.276 326 A C 0.565 178.093 177.584 -0.094 0.000 1.153 326 A CA 0.809 52.798 52.037 -0.079 0.000 0.813 326 A CB 0.749 19.708 19.000 -0.068 0.000 1.081 326 A HN 1.968 nan 8.150 nan 0.000 0.507 327 A N 2.794 125.575 122.820 -0.065 0.000 2.318 327 A HA 0.660 4.980 4.320 -0.000 0.000 0.317 327 A C -0.433 177.135 177.584 -0.027 0.000 1.159 327 A CA -0.527 51.482 52.037 -0.046 0.000 0.799 327 A CB 0.388 19.381 19.000 -0.012 0.000 1.194 327 A HN 1.744 nan 8.150 nan 0.000 0.479 328 L N 0.322 121.527 121.223 -0.031 0.000 2.323 328 L HA 1.031 5.371 4.340 -0.000 0.000 0.265 328 L C -0.612 176.245 176.870 -0.022 0.000 1.012 328 L CA -0.924 53.892 54.840 -0.040 0.000 0.820 328 L CB 1.964 43.971 42.059 -0.087 0.000 1.334 328 L HN 0.516 nan 8.230 nan 0.000 0.427 329 M N 3.373 122.952 119.600 -0.036 0.000 2.037 329 M HA 0.462 4.942 4.480 -0.000 0.000 0.255 329 M C -1.990 174.245 176.300 -0.108 0.000 0.914 329 M CA -0.599 54.672 55.300 -0.048 0.000 0.986 329 M CB 1.202 33.803 32.600 0.001 0.000 1.947 329 M HN 0.746 nan 8.290 nan 0.000 0.419 330 L N 5.617 126.753 121.223 -0.144 0.000 2.268 330 L HA 0.633 4.973 4.340 -0.000 0.000 0.289 330 L C -1.371 175.354 176.870 -0.241 0.000 1.064 330 L CA -0.000 54.730 54.840 -0.184 0.000 0.824 330 L CB 0.098 42.042 42.059 -0.192 0.000 1.202 330 L HN 0.700 nan 8.230 nan 0.000 0.433 331 I N 5.486 125.842 120.570 -0.357 0.000 2.378 331 I HA 0.302 4.471 4.170 -0.000 0.000 0.291 331 I C -0.302 175.535 176.117 -0.468 0.000 0.992 331 I CA -0.588 60.385 61.300 -0.545 0.000 1.154 331 I CB 1.745 39.085 38.000 -1.100 0.000 1.315 331 I HN 0.640 nan 8.210 nan 0.000 0.448 332 Q N 5.144 124.777 119.800 -0.279 0.000 2.257 332 Q HA 0.458 4.798 4.340 -0.000 0.000 0.262 332 Q C -0.813 175.147 176.000 -0.066 0.000 0.997 332 Q CA -0.875 54.860 55.803 -0.113 0.000 0.873 332 Q CB 1.902 30.649 28.738 0.015 0.000 1.312 332 Q HN 0.457 nan 8.270 nan 0.000 0.450 333 N N 0.701 119.433 118.700 0.053 0.000 2.214 333 N HA 0.173 4.913 4.740 -0.000 0.000 0.214 333 N C -0.894 174.783 175.510 0.278 0.000 1.132 333 N CA 0.006 53.150 53.050 0.158 0.000 0.856 333 N CB 1.040 39.648 38.487 0.202 0.000 1.020 333 N HN 0.384 nan 8.380 nan 0.000 0.509 334 S N -0.856 114.982 115.700 0.230 0.000 2.664 334 S HA 0.909 5.379 4.470 -0.000 0.000 0.304 334 S C 0.446 175.160 174.600 0.190 0.000 1.099 334 S CA -0.582 57.779 58.200 0.268 0.000 1.003 334 S CB 2.247 65.690 63.200 0.404 0.000 1.092 334 S HN 0.365 nan 8.310 nan 0.000 0.525 335 G N -0.321 108.570 108.800 0.152 0.000 2.554 335 G HA2 0.745 4.705 3.960 -0.000 0.000 0.306 335 G HA3 0.745 4.705 3.960 -0.000 0.000 0.306 335 G C -2.014 172.963 174.900 0.128 0.000 1.320 335 G CA -0.007 45.170 45.100 0.129 0.000 0.800 335 G HN 1.144 nan 8.290 nan 0.000 0.481 336 A N -1.686 121.203 122.820 0.116 0.000 2.583 336 A HA 0.685 5.005 4.320 -0.000 0.000 0.298 336 A C -0.021 177.624 177.584 0.102 0.000 1.055 336 A CA 0.315 52.430 52.037 0.130 0.000 0.714 336 A CB 1.008 20.143 19.000 0.225 0.000 1.277 336 A HN 2.187 nan 8.150 nan 0.000 0.406 337 G N 0.787 109.649 108.800 0.103 0.000 3.401 337 G HA2 0.468 4.428 3.960 -0.000 0.000 0.251 337 G HA3 0.468 4.428 3.960 -0.000 0.000 0.251 337 G C -0.329 174.620 174.900 0.081 0.000 0.960 337 G CA 0.874 46.025 45.100 0.084 0.000 1.900 337 G HN 0.945 nan 8.290 nan 0.000 0.645 342 F N 3.756 123.651 119.950 -0.092 0.000 2.084 342 F HA 0.214 4.741 4.527 -0.000 0.000 0.296 342 F C 0.648 176.351 175.800 -0.162 0.000 1.111 342 F CA 1.268 59.133 58.000 -0.226 0.000 1.224 342 F CB -0.370 38.325 39.000 -0.507 0.000 0.991 342 F HN 0.715 nan 8.300 nan 0.000 0.471 347 V N 2.387 122.188 119.914 -0.187 0.000 3.305 347 V HA 0.070 4.190 4.120 -0.000 0.000 0.269 347 V C 1.700 177.659 176.094 -0.225 0.000 1.157 347 V CA 2.026 64.204 62.300 -0.203 0.000 1.157 347 V CB -0.616 31.120 31.823 -0.143 0.000 0.772 347 V HN 0.418 nan 8.190 nan 0.000 0.498 348 N N 0.031 118.652 118.700 -0.132 0.000 2.494 348 N HA -0.068 4.671 4.740 -0.000 0.000 0.182 348 N C 1.572 177.034 175.510 -0.080 0.000 1.076 348 N CA 0.679 53.715 53.050 -0.024 0.000 0.908 348 N CB 0.054 38.630 38.487 0.148 0.000 0.967 348 N HN 0.631 nan 8.380 nan 0.000 0.449 349 E N 0.956 121.069 120.200 -0.145 0.000 2.023 349 E HA -0.146 4.204 4.350 -0.000 0.000 0.196 349 E C -0.765 175.718 176.600 -0.195 0.000 1.003 349 E CA 1.283 57.611 56.400 -0.120 0.000 0.809 349 E CB -0.728 28.944 29.700 -0.047 0.000 0.755 349 E HN 0.352 nan 8.360 nan 0.000 0.449 350 P HA -0.054 nan 4.420 nan 0.000 0.225 350 P C 1.535 178.666 177.300 -0.281 0.000 1.156 350 P CA 0.881 63.799 63.100 -0.304 0.000 0.787 350 P CB 0.054 31.502 31.700 -0.419 0.000 0.802 351 V N 0.856 120.552 119.914 -0.363 0.000 2.427 351 V HA -0.184 3.936 4.120 -0.000 0.000 0.248 351 V C 2.435 178.205 176.094 -0.539 0.000 1.051 351 V CA 2.263 64.244 62.300 -0.531 0.000 1.048 351 V CB -1.470 29.858 31.823 -0.826 0.000 0.666 351 V HN 0.117 nan 8.190 nan 0.000 0.456 352 D N 0.153 120.354 120.400 -0.333 0.000 2.117 352 D HA -0.145 4.495 4.640 -0.000 0.000 0.198 352 D C 2.330 178.574 176.300 -0.094 0.000 0.982 352 D CA 1.147 55.082 54.000 -0.107 0.000 0.828 352 D CB -0.028 40.811 40.800 0.064 0.000 0.967 352 D HN 0.163 nan 8.370 nan 0.000 0.464 353 R N -0.303 120.135 120.500 -0.103 0.000 2.081 353 R HA -0.023 4.317 4.340 -0.000 0.000 0.235 353 R C 2.419 178.666 176.300 -0.087 0.000 1.131 353 R CA 0.658 56.712 56.100 -0.077 0.000 0.960 353 R CB -0.692 29.568 30.300 -0.067 0.000 0.856 353 R HN 0.106 nan 8.270 nan 0.000 0.436 354 V N 0.529 120.367 119.914 -0.127 0.000 2.295 354 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 354 V C 2.195 178.225 176.094 -0.106 0.000 1.049 354 V CA 1.737 63.965 62.300 -0.119 0.000 1.024 354 V CB -0.411 31.322 31.823 -0.150 0.000 0.648 354 V HN 0.260 nan 8.190 nan 0.000 0.447 355 L N -0.547 120.598 121.223 -0.130 0.000 2.093 355 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 355 L C 2.580 179.419 176.870 -0.051 0.000 1.085 355 L CA 1.504 56.290 54.840 -0.091 0.000 0.755 355 L CB -0.469 41.536 42.059 -0.090 0.000 0.904 355 L HN 0.383 nan 8.230 nan 0.000 0.435 356 E N -0.123 120.050 120.200 -0.044 0.000 2.085 356 E HA -0.248 4.102 4.350 -0.000 0.000 0.194 356 E C 2.127 178.710 176.600 -0.028 0.000 0.994 356 E CA 1.220 57.604 56.400 -0.026 0.000 0.801 356 E CB -0.132 29.556 29.700 -0.021 0.000 0.743 356 E HN 0.511 nan 8.360 nan 0.000 0.453 357 A N 0.593 123.391 122.820 -0.036 0.000 2.168 357 A HA 0.005 4.325 4.320 -0.000 0.000 0.215 357 A C 1.284 178.850 177.584 -0.031 0.000 1.152 357 A CA 0.133 52.151 52.037 -0.032 0.000 0.716 357 A CB -0.243 18.736 19.000 -0.034 0.000 0.794 357 A HN 0.179 nan 8.150 nan 0.000 0.465 358 I N 0.000 120.548 120.570 -0.036 0.000 2.984 358 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 358 I CA 0.000 61.279 61.300 -0.035 0.000 1.566 358 I CB 0.000 37.974 38.000 -0.043 0.000 1.214 358 I HN 0.000 nan 8.210 nan 0.000 0.494