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 2zvv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLELRLVQGS LLKKVLESIK DLVNDANFDC SSTGFSLQAM DSSHVALVSL DATA SEQUENCE LLRSEGFEHY RCDRNLSMGM NLGNMSKMLK CAGNDDIITI KADDGGDTVT DATA SEQUENCE FMFESPTQDK IADFEMKLMD IDSEHLGIPD AEYHSIVRMP SNEFSRICKD DATA SEQUENCE LSSIGDTVVI SVTKEGVKFS TAGDIGTANI VLRQNTTVDK PEDAIVIEMK DATA SEQUENCE EPVSLSFALR YMNSFTKATP LSDTVTISLS SELPVVVEYK VAEMGYIRYY DATA SEQUENCE LAPKI 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.268 176.300 -0.054 0.000 1.140 1 M CA 0.000 55.280 55.300 -0.033 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.028 0.000 1.302 2 L N 1.811 122.991 121.223 -0.071 0.000 2.381 2 L HA 0.649 4.989 4.340 0.000 0.000 0.274 2 L C -1.375 175.422 176.870 -0.123 0.000 0.988 2 L CA 0.293 55.063 54.840 -0.117 0.000 0.824 2 L CB 1.809 43.808 42.059 -0.101 0.000 1.263 2 L HN 0.688 nan 8.230 nan 0.000 0.410 3 E N 5.526 125.631 120.200 -0.159 0.000 2.378 3 E HA 0.427 4.777 4.350 0.000 0.000 0.282 3 E C -2.055 174.457 176.600 -0.147 0.000 0.910 3 E CA -0.388 55.958 56.400 -0.089 0.000 0.816 3 E CB 0.962 30.682 29.700 0.033 0.000 1.359 3 E HN 0.664 nan 8.360 nan 0.000 0.397 4 L N 4.388 125.483 121.223 -0.214 0.000 2.319 4 L HA 0.575 4.915 4.340 0.000 0.000 0.281 4 L C -0.052 176.855 176.870 0.061 0.000 1.005 4 L CA -0.792 53.866 54.840 -0.304 0.000 0.828 4 L CB 1.635 43.255 42.059 -0.730 0.000 1.227 4 L HN 0.345 nan 8.230 nan 0.000 0.415 5 R N 3.637 124.283 120.500 0.242 0.000 2.215 5 R HA 0.500 4.840 4.340 0.000 0.000 0.336 5 R C -1.388 175.116 176.300 0.340 0.000 0.996 5 R CA -0.744 55.510 56.100 0.256 0.000 0.847 5 R CB 1.167 31.585 30.300 0.197 0.000 1.127 5 R HN 0.473 nan 8.270 nan 0.000 0.465 6 L N 6.385 127.729 121.223 0.203 0.000 2.294 6 L HA 0.224 4.564 4.340 0.000 0.000 0.283 6 L C 0.512 177.364 176.870 -0.029 0.000 1.015 6 L CA -0.114 54.714 54.840 -0.020 0.000 0.831 6 L CB 1.785 43.730 42.059 -0.189 0.000 1.217 6 L HN 0.570 nan 8.230 nan 0.000 0.420 7 V N 2.998 122.892 119.914 -0.032 0.000 2.287 7 V HA -0.194 3.926 4.120 0.000 0.000 0.248 7 V C 1.331 177.394 176.094 -0.051 0.000 1.053 7 V CA 1.554 63.840 62.300 -0.023 0.000 1.027 7 V CB -0.514 31.300 31.823 -0.014 0.000 0.646 7 V HN 0.767 nan 8.190 nan 0.000 0.447 8 Q N 0.314 120.063 119.800 -0.085 0.000 3.027 8 Q HA 0.172 4.512 4.340 0.000 0.000 0.260 8 Q C 1.568 177.502 176.000 -0.110 0.000 1.379 8 Q CA 0.318 56.066 55.803 -0.091 0.000 1.038 8 Q CB 0.469 29.151 28.738 -0.094 0.000 1.578 8 Q HN 0.616 nan 8.270 nan 0.000 0.571 9 G N 0.891 109.632 108.800 -0.100 0.000 2.475 9 G HA2 -0.341 3.619 3.960 0.000 0.000 0.220 9 G HA3 -0.341 3.619 3.960 0.000 0.000 0.220 9 G C 1.528 176.339 174.900 -0.148 0.000 1.125 9 G CA 1.242 46.269 45.100 -0.121 0.000 0.755 9 G HN 0.608 nan 8.290 nan 0.000 0.565 10 S N 0.490 116.110 115.700 -0.134 0.000 2.419 10 S HA -0.036 4.434 4.470 0.000 0.000 0.235 10 S C 2.256 176.791 174.600 -0.107 0.000 1.019 10 S CA 1.116 59.240 58.200 -0.127 0.000 0.982 10 S CB -0.342 62.797 63.200 -0.101 0.000 0.789 10 S HN 0.349 nan 8.310 nan 0.000 0.490 11 L N -0.103 121.058 121.223 -0.103 0.000 2.046 11 L HA -0.022 4.318 4.340 0.000 0.000 0.208 11 L C 2.621 179.447 176.870 -0.074 0.000 1.077 11 L CA 0.974 55.763 54.840 -0.085 0.000 0.747 11 L CB -0.578 41.419 42.059 -0.103 0.000 0.896 11 L HN 0.313 nan 8.230 nan 0.000 0.432 12 L N -0.036 121.128 121.223 -0.097 0.000 2.093 12 L HA -0.176 4.164 4.340 0.000 0.000 0.208 12 L C 2.491 179.309 176.870 -0.087 0.000 1.085 12 L CA 1.739 56.530 54.840 -0.081 0.000 0.755 12 L CB -0.446 41.541 42.059 -0.121 0.000 0.904 12 L HN 0.089 nan 8.230 nan 0.000 0.435 13 K N -0.515 119.808 120.400 -0.129 0.000 2.009 13 K HA -0.202 4.118 4.320 0.000 0.000 0.210 13 K C 2.089 178.644 176.600 -0.076 0.000 1.049 13 K CA 1.817 58.024 56.287 -0.134 0.000 0.929 13 K CB -0.215 32.182 32.500 -0.171 0.000 0.714 13 K HN 0.289 nan 8.250 nan 0.000 0.440 14 K N 0.649 121.011 120.400 -0.063 0.000 2.057 14 K HA -0.114 4.206 4.320 0.000 0.000 0.207 14 K C 2.144 178.740 176.600 -0.007 0.000 1.049 14 K CA 1.224 57.488 56.287 -0.038 0.000 0.931 14 K CB -0.209 32.267 32.500 -0.041 0.000 0.714 14 K HN -0.059 nan 8.250 nan 0.000 0.440 15 V N 1.863 121.783 119.914 0.011 0.000 2.287 15 V HA -0.253 3.867 4.120 0.000 0.000 0.248 15 V C 2.265 178.415 176.094 0.094 0.000 1.053 15 V CA 1.464 63.800 62.300 0.059 0.000 1.027 15 V CB -0.361 31.520 31.823 0.097 0.000 0.646 15 V HN 0.314 nan 8.190 nan 0.000 0.447 16 L N -0.317 120.956 121.223 0.083 0.000 2.046 16 L HA -0.119 4.221 4.340 0.000 0.000 0.208 16 L C 2.663 179.579 176.870 0.078 0.000 1.077 16 L CA 1.843 56.746 54.840 0.106 0.000 0.747 16 L CB -1.331 40.761 42.059 0.055 0.000 0.896 16 L HN 0.406 nan 8.230 nan 0.000 0.432 17 E N -0.384 119.838 120.200 0.036 0.000 2.153 17 E HA -0.124 4.226 4.350 0.000 0.000 0.194 17 E C 2.243 178.875 176.600 0.052 0.000 0.988 17 E CA 0.982 57.398 56.400 0.027 0.000 0.811 17 E CB 0.028 29.725 29.700 -0.005 0.000 0.746 17 E HN 0.388 nan 8.360 nan 0.000 0.466 18 S N 0.543 116.286 115.700 0.073 0.000 2.428 18 S HA -0.038 4.432 4.470 0.000 0.000 0.230 18 S C 2.063 176.797 174.600 0.224 0.000 1.014 18 S CA 0.952 59.230 58.200 0.130 0.000 0.957 18 S CB -0.026 63.248 63.200 0.125 0.000 0.784 18 S HN 0.459 nan 8.310 nan 0.000 0.499 19 I N -0.633 120.045 120.570 0.179 0.000 4.312 19 I HA 0.250 4.420 4.170 0.000 0.000 0.324 19 I C 1.778 177.989 176.117 0.157 0.000 1.298 19 I CA -0.017 61.401 61.300 0.198 0.000 1.231 19 I CB -0.149 37.938 38.000 0.145 0.000 1.152 19 I HN 0.075 nan 8.210 nan 0.000 0.421 20 K N 1.179 121.655 120.400 0.126 0.000 2.211 20 K HA -0.141 4.179 4.320 0.000 0.000 0.204 20 K C 0.731 177.385 176.600 0.090 0.000 1.047 20 K CA 1.982 58.332 56.287 0.105 0.000 0.935 20 K CB -0.369 32.183 32.500 0.088 0.000 0.728 20 K HN 0.261 nan 8.250 nan 0.000 0.452 21 D N 0.335 120.787 120.400 0.086 0.000 2.349 21 D HA -0.008 4.632 4.640 0.000 0.000 0.215 21 D C 1.497 177.843 176.300 0.078 0.000 1.016 21 D CA 0.322 54.358 54.000 0.061 0.000 0.870 21 D CB 0.352 41.170 40.800 0.029 0.000 0.917 21 D HN 0.186 nan 8.370 nan 0.000 0.524 22 L N -0.229 121.077 121.223 0.137 0.000 2.286 22 L HA 0.151 4.491 4.340 0.000 0.000 0.203 22 L C 0.129 177.105 176.870 0.177 0.000 1.068 22 L CA 0.766 55.721 54.840 0.192 0.000 0.811 22 L CB 0.595 42.844 42.059 0.317 0.000 0.989 22 L HN -0.307 nan 8.230 nan 0.000 0.467 23 V N 0.796 120.800 119.914 0.149 0.000 2.588 23 V HA 0.362 4.482 4.120 0.000 0.000 0.304 23 V C 0.451 176.601 176.094 0.094 0.000 1.042 23 V CA -0.790 61.582 62.300 0.120 0.000 0.877 23 V CB 1.444 33.328 31.823 0.101 0.000 0.996 23 V HN 0.152 nan 8.190 nan 0.000 0.425 24 N N 1.801 120.551 118.700 0.084 0.000 2.092 24 N HA -0.005 4.735 4.740 0.000 0.000 0.189 24 N C 0.096 175.652 175.510 0.077 0.000 1.040 24 N CA 1.161 54.256 53.050 0.076 0.000 0.845 24 N CB 0.246 38.773 38.487 0.066 0.000 1.017 24 N HN 0.692 nan 8.380 nan 0.000 0.426 25 D N -0.457 119.985 120.400 0.069 0.000 2.481 25 D HA 0.663 5.303 4.640 0.000 0.000 0.244 25 D C -0.707 175.616 176.300 0.037 0.000 1.057 25 D CA -0.344 53.695 54.000 0.065 0.000 0.848 25 D CB 2.592 43.430 40.800 0.064 0.000 1.388 25 D HN 0.160 nan 8.370 nan 0.000 0.475 26 A N 1.739 124.566 122.820 0.011 0.000 2.601 26 A HA 0.487 4.807 4.320 0.000 0.000 0.291 26 A C -1.329 176.196 177.584 -0.098 0.000 1.075 26 A CA -0.884 51.115 52.037 -0.064 0.000 0.671 26 A CB 1.360 20.266 19.000 -0.156 0.000 1.277 26 A HN 0.394 nan 8.150 nan 0.000 0.417 27 N N 0.222 118.854 118.700 -0.113 0.000 2.456 27 N HA 0.571 5.311 4.740 0.000 0.000 0.288 27 N C -1.633 173.740 175.510 -0.227 0.000 1.059 27 N CA 0.277 53.282 53.050 -0.075 0.000 0.946 27 N CB 0.806 39.280 38.487 -0.022 0.000 1.150 27 N HN 0.466 nan 8.380 nan 0.000 0.479 28 F N 0.937 120.848 119.950 -0.064 0.000 2.385 28 F HA 0.225 4.752 4.527 0.000 0.000 0.360 28 F C 0.436 176.110 175.800 -0.210 0.000 1.122 28 F CA -0.700 57.144 58.000 -0.260 0.000 1.090 28 F CB 1.126 39.914 39.000 -0.353 0.000 1.150 28 F HN 0.163 nan 8.300 nan 0.000 0.472 29 D N 3.640 123.999 120.400 -0.068 0.000 2.274 29 D HA 0.286 4.926 4.640 0.000 0.000 0.239 29 D C -0.807 175.503 176.300 0.015 0.000 1.104 29 D CA -0.063 53.936 54.000 -0.001 0.000 0.840 29 D CB 1.527 42.346 40.800 0.033 0.000 1.100 29 D HN 0.343 nan 8.370 nan 0.000 0.477 30 C N 2.044 121.395 119.300 0.085 0.000 2.351 30 C HA 0.746 5.206 4.460 0.000 0.000 0.326 30 C C 0.563 175.631 174.990 0.129 0.000 1.272 30 C CA -0.577 58.535 59.018 0.157 0.000 1.650 30 C CB 0.341 28.177 27.740 0.160 0.000 2.257 30 C HN 0.738 nan 8.230 nan 0.000 0.505 31 S N 0.621 116.428 115.700 0.178 0.000 2.656 31 S HA 0.465 4.935 4.470 0.000 0.000 0.273 31 S C 0.551 175.267 174.600 0.193 0.000 1.168 31 S CA 0.108 58.390 58.200 0.137 0.000 0.817 31 S CB 0.993 64.244 63.200 0.085 0.000 1.146 31 S HN 0.923 nan 8.310 nan 0.000 0.475 32 S N 0.055 115.826 115.700 0.119 0.000 2.442 32 S HA -0.078 4.392 4.470 0.000 0.000 0.236 32 S C 1.415 175.966 174.600 -0.082 0.000 1.007 32 S CA 1.608 59.852 58.200 0.072 0.000 0.965 32 S CB -1.163 62.058 63.200 0.034 0.000 0.773 32 S HN 0.762 nan 8.310 nan 0.000 0.504 33 T N 1.122 115.654 114.554 -0.038 0.000 2.942 33 T HA 0.470 4.820 4.350 0.000 0.000 0.265 33 T C 0.920 175.555 174.700 -0.109 0.000 1.062 33 T CA 0.987 63.045 62.100 -0.070 0.000 1.139 33 T CB -0.291 68.572 68.868 -0.009 0.000 0.883 33 T HN 0.812 nan 8.240 nan 0.000 0.468 34 G N 0.173 108.961 108.800 -0.021 0.000 2.327 34 G HA2 0.363 4.323 3.960 0.000 0.000 0.291 34 G HA3 0.363 4.323 3.960 0.000 0.000 0.291 34 G C -2.115 172.984 174.900 0.332 0.000 1.290 34 G CA -1.066 44.091 45.100 0.095 0.000 0.857 34 G HN 0.083 nan 8.290 nan 0.000 0.520 35 F N 2.414 122.501 119.950 0.228 0.000 2.385 35 F HA 0.720 5.247 4.527 0.000 0.000 0.360 35 F C 0.604 176.528 175.800 0.207 0.000 1.122 35 F CA -0.042 58.093 58.000 0.225 0.000 1.090 35 F CB 1.340 40.502 39.000 0.269 0.000 1.150 35 F HN 0.820 nan 8.300 nan 0.000 0.472 36 S N 6.478 122.116 115.700 -0.104 0.000 2.732 36 S HA 0.892 5.362 4.470 0.000 0.000 0.293 36 S C -1.383 173.105 174.600 -0.186 0.000 1.159 36 S CA -0.887 57.254 58.200 -0.098 0.000 0.847 36 S CB 2.091 65.265 63.200 -0.043 0.000 1.169 36 S HN 0.970 nan 8.310 nan 0.000 0.501 37 L N -0.141 120.976 121.223 -0.177 0.000 2.591 37 L HA 0.587 4.927 4.340 0.000 0.000 0.257 37 L C -2.087 174.637 176.870 -0.243 0.000 0.935 37 L CA -0.213 54.463 54.840 -0.273 0.000 0.873 37 L CB 1.974 43.724 42.059 -0.515 0.000 1.397 37 L HN 0.951 nan 8.230 nan 0.000 0.414 38 Q N 3.224 122.840 119.800 -0.308 0.000 2.263 38 Q HA 0.805 5.145 4.340 0.000 0.000 0.266 38 Q C -1.934 173.908 176.000 -0.263 0.000 1.002 38 Q CA -0.411 55.157 55.803 -0.391 0.000 0.790 38 Q CB 2.384 30.671 28.738 -0.752 0.000 1.272 38 Q HN 0.875 nan 8.270 nan 0.000 0.435 39 A N 3.926 126.665 122.820 -0.135 0.000 2.604 39 A HA 0.734 5.054 4.320 0.000 0.000 0.295 39 A C -1.419 176.177 177.584 0.021 0.000 1.067 39 A CA -0.661 51.358 52.037 -0.030 0.000 0.683 39 A CB 1.749 20.740 19.000 -0.015 0.000 1.281 39 A HN 0.734 nan 8.150 nan 0.000 0.407 40 M N 1.915 121.553 119.600 0.063 0.000 2.598 40 M HA 0.317 4.797 4.480 0.000 0.000 0.317 40 M C -0.067 176.356 176.300 0.205 0.000 1.201 40 M CA -0.860 54.516 55.300 0.126 0.000 0.971 40 M CB 1.422 34.078 32.600 0.092 0.000 1.657 40 M HN 0.950 nan 8.290 nan 0.000 0.470 41 D N 0.273 120.823 120.400 0.249 0.000 2.384 41 D HA 0.024 4.664 4.640 0.000 0.000 0.244 41 D C 0.829 177.263 176.300 0.223 0.000 1.251 41 D CA -0.032 54.119 54.000 0.252 0.000 0.961 41 D CB 0.529 41.537 40.800 0.347 0.000 1.116 41 D HN 0.713 nan 8.370 nan 0.000 0.484 42 S N -0.310 115.479 115.700 0.148 0.000 2.442 42 S HA -0.148 4.322 4.470 0.000 0.000 0.236 42 S C 1.616 176.178 174.600 -0.063 0.000 1.007 42 S CA 0.911 59.139 58.200 0.046 0.000 0.965 42 S CB -0.351 62.871 63.200 0.038 0.000 0.773 42 S HN 0.423 nan 8.310 nan 0.000 0.504 43 S N 0.213 115.939 115.700 0.044 0.000 2.548 43 S HA 0.149 4.619 4.470 0.000 0.000 0.215 43 S C -0.182 174.442 174.600 0.040 0.000 0.976 43 S CA 0.013 58.220 58.200 0.011 0.000 0.908 43 S CB -0.311 62.964 63.200 0.125 0.000 0.781 43 S HN 0.657 nan 8.310 nan 0.000 0.519 44 H N -0.816 118.291 119.070 0.062 0.000 2.899 44 H HA -0.114 4.442 4.556 0.000 0.000 0.282 44 H C 0.949 176.280 175.328 0.006 0.000 1.198 44 H CA 0.554 56.624 56.048 0.037 0.000 1.140 44 H CB -2.261 27.520 29.762 0.031 0.000 1.317 44 H HN 0.266 nan 8.280 nan 0.000 0.375 45 V N -1.672 118.283 119.914 0.069 0.000 2.825 45 V HA 0.312 4.432 4.120 0.000 0.000 0.246 45 V C 1.582 177.596 176.094 -0.133 0.000 1.068 45 V CA 1.244 63.481 62.300 -0.104 0.000 1.088 45 V CB 0.281 31.901 31.823 -0.338 0.000 0.733 45 V HN 0.629 nan 8.190 nan 0.000 0.468 46 A N -0.228 122.559 122.820 -0.056 0.000 2.423 46 A HA 0.854 5.174 4.320 0.000 0.000 0.304 46 A C -1.344 176.359 177.584 0.198 0.000 1.104 46 A CA -0.475 51.643 52.037 0.134 0.000 0.757 46 A CB 2.071 21.251 19.000 0.301 0.000 1.313 46 A HN 0.210 nan 8.150 nan 0.000 0.423 47 L N 1.137 122.499 121.223 0.232 0.000 2.445 47 L HA 0.789 5.129 4.340 0.000 0.000 0.262 47 L C -1.593 175.395 176.870 0.197 0.000 0.974 47 L CA -0.799 54.133 54.840 0.155 0.000 0.822 47 L CB 2.051 44.120 42.059 0.016 0.000 1.339 47 L HN 0.701 nan 8.230 nan 0.000 0.409 48 V N 3.376 123.351 119.914 0.102 0.000 2.495 48 V HA 0.685 4.805 4.120 0.000 0.000 0.298 48 V C -0.781 175.287 176.094 -0.043 0.000 1.031 48 V CA -0.019 62.278 62.300 -0.004 0.000 0.871 48 V CB 2.080 33.893 31.823 -0.017 0.000 0.988 48 V HN 0.804 nan 8.190 nan 0.000 0.432 49 S N 6.717 122.406 115.700 -0.018 0.000 2.640 49 S HA 0.687 5.157 4.470 0.000 0.000 0.320 49 S C -1.125 173.508 174.600 0.056 0.000 1.097 49 S CA -0.556 57.665 58.200 0.036 0.000 1.092 49 S CB 1.074 64.388 63.200 0.190 0.000 0.988 49 S HN 0.939 nan 8.310 nan 0.000 0.470 50 L N 5.737 126.939 121.223 -0.034 0.000 2.334 50 L HA 0.940 5.280 4.340 0.000 0.000 0.276 50 L C -1.630 175.137 176.870 -0.173 0.000 1.014 50 L CA -0.639 54.154 54.840 -0.079 0.000 0.815 50 L CB 1.751 43.790 42.059 -0.034 0.000 1.268 50 L HN 0.650 nan 8.230 nan 0.000 0.428 51 L N 5.649 126.635 121.223 -0.396 0.000 2.516 51 L HA 0.563 4.903 4.340 0.000 0.000 0.267 51 L C -1.997 174.728 176.870 -0.242 0.000 0.957 51 L CA -0.253 54.354 54.840 -0.388 0.000 0.860 51 L CB 1.839 43.477 42.059 -0.702 0.000 1.265 51 L HN 0.589 nan 8.230 nan 0.000 0.403 52 L N 5.676 126.935 121.223 0.061 0.000 2.318 52 L HA 0.555 4.895 4.340 0.000 0.000 0.277 52 L C 0.222 177.244 176.870 0.252 0.000 1.008 52 L CA -0.704 54.240 54.840 0.174 0.000 0.846 52 L CB 1.294 43.586 42.059 0.388 0.000 1.220 52 L HN 0.625 nan 8.230 nan 0.000 0.423 53 R N 0.828 121.390 120.500 0.104 0.000 2.623 53 R HA 0.000 4.340 4.340 0.000 0.000 0.271 53 R C 1.514 177.894 176.300 0.132 0.000 1.043 53 R CA 0.290 56.432 56.100 0.071 0.000 1.083 53 R CB 0.871 31.180 30.300 0.015 0.000 0.974 53 R HN 0.774 nan 8.270 nan 0.000 0.436 54 S N 1.839 117.470 115.700 -0.116 0.000 2.402 54 S HA -0.216 4.254 4.470 0.000 0.000 0.233 54 S C 1.178 175.748 174.600 -0.049 0.000 1.030 54 S CA 1.495 59.429 58.200 -0.442 0.000 1.003 54 S CB -0.150 62.426 63.200 -1.040 0.000 0.813 54 S HN 0.647 nan 8.310 nan 0.000 0.477 55 E N 1.725 121.910 120.200 -0.025 0.000 2.265 55 E HA 0.081 4.431 4.350 0.000 0.000 0.196 55 E C 2.074 178.708 176.600 0.057 0.000 0.996 55 E CA 0.900 57.310 56.400 0.016 0.000 0.832 55 E CB -0.898 28.800 29.700 -0.004 0.000 0.756 55 E HN 0.705 nan 8.360 nan 0.000 0.491 56 G N -0.302 108.538 108.800 0.067 0.000 2.572 56 G HA2 -0.048 3.912 3.960 0.000 0.000 0.216 56 G HA3 -0.048 3.912 3.960 0.000 0.000 0.216 56 G C 0.044 174.888 174.900 -0.093 0.000 1.133 56 G CA -0.193 44.881 45.100 -0.044 0.000 0.791 56 G HN 0.050 nan 8.290 nan 0.000 0.538 57 F N -0.049 119.934 119.950 0.055 0.000 2.371 57 F HA 0.339 4.866 4.527 0.000 0.000 0.329 57 F C 1.506 177.358 175.800 0.088 0.000 1.107 57 F CA -0.708 57.352 58.000 0.099 0.000 1.137 57 F CB 1.567 40.702 39.000 0.225 0.000 1.214 57 F HN 0.055 nan 8.300 nan 0.000 0.536 58 E N 0.401 120.758 120.200 0.262 0.000 2.112 58 E HA -0.145 4.205 4.350 0.000 0.000 0.190 58 E C -0.316 176.432 176.600 0.248 0.000 0.979 58 E CA 0.662 57.177 56.400 0.191 0.000 0.814 58 E CB 0.197 29.980 29.700 0.139 0.000 0.762 58 E HN 0.651 nan 8.360 nan 0.000 0.460 59 H N -1.317 117.864 119.070 0.184 0.000 2.667 59 H HA 0.282 4.838 4.556 0.000 0.000 0.353 59 H C -2.118 173.301 175.328 0.151 0.000 1.072 59 H CA -0.731 55.397 56.048 0.133 0.000 1.214 59 H CB 1.053 30.855 29.762 0.067 0.000 1.600 59 H HN 0.027 nan 8.280 nan 0.000 0.527 60 Y N 4.975 125.038 120.300 -0.395 0.000 2.333 60 Y HA 0.358 4.908 4.550 0.000 0.000 0.324 60 Y C -1.125 174.557 175.900 -0.364 0.000 1.033 60 Y CA -0.771 57.135 58.100 -0.323 0.000 1.224 60 Y CB 0.755 39.089 38.460 -0.211 0.000 1.120 60 Y HN 0.660 nan 8.280 nan 0.000 0.457 61 R N 5.253 125.479 120.500 -0.456 0.000 2.388 61 R HA 0.654 4.994 4.340 0.000 0.000 0.314 61 R C -1.979 174.161 176.300 -0.267 0.000 0.959 61 R CA -0.344 55.604 56.100 -0.253 0.000 0.851 61 R CB 0.965 31.189 30.300 -0.126 0.000 1.168 61 R HN 0.710 nan 8.270 nan 0.000 0.472 62 C N 5.755 124.979 119.300 -0.128 0.000 2.801 62 C HA 0.299 4.759 4.460 0.000 0.000 0.296 62 C C 0.581 175.568 174.990 -0.006 0.000 1.054 62 C CA -0.736 58.235 59.018 -0.079 0.000 1.442 62 C CB 0.264 27.998 27.740 -0.011 0.000 1.860 62 C HN 0.942 nan 8.230 nan 0.000 0.459 63 D N 2.341 122.730 120.400 -0.017 0.000 2.104 63 D HA -0.068 4.572 4.640 0.000 0.000 0.194 63 D C 0.971 177.276 176.300 0.008 0.000 0.994 63 D CA 1.427 55.426 54.000 -0.002 0.000 0.830 63 D CB 0.230 41.026 40.800 -0.007 0.000 0.959 63 D HN 0.753 nan 8.370 nan 0.000 0.452 64 R N -0.437 120.067 120.500 0.007 0.000 2.808 64 R HA 0.476 4.816 4.340 0.000 0.000 0.272 64 R C -0.708 175.605 176.300 0.022 0.000 0.995 64 R CA -0.792 55.316 56.100 0.014 0.000 0.917 64 R CB 0.975 31.279 30.300 0.008 0.000 1.217 64 R HN -0.201 nan 8.270 nan 0.000 0.471 65 N N 0.954 119.670 118.700 0.026 0.000 2.483 65 N HA 0.248 4.988 4.740 0.000 0.000 0.264 65 N C -0.719 174.807 175.510 0.027 0.000 1.197 65 N CA -0.109 52.961 53.050 0.034 0.000 0.927 65 N CB 0.492 38.998 38.487 0.030 0.000 1.065 65 N HN 0.368 nan 8.380 nan 0.000 0.461 66 L N -1.123 120.121 121.223 0.035 0.000 2.479 66 L HA 0.731 5.071 4.340 0.000 0.000 0.255 66 L C -1.012 175.883 176.870 0.042 0.000 1.026 66 L CA -0.827 54.031 54.840 0.031 0.000 0.842 66 L CB 2.095 44.171 42.059 0.027 0.000 1.444 66 L HN 0.175 nan 8.230 nan 0.000 0.409 67 S N 1.719 117.441 115.700 0.037 0.000 2.647 67 S HA 0.742 5.212 4.470 0.000 0.000 0.300 67 S C -0.718 173.923 174.600 0.067 0.000 1.129 67 S CA -0.513 57.714 58.200 0.045 0.000 1.029 67 S CB 1.354 64.560 63.200 0.010 0.000 1.007 67 S HN 0.637 nan 8.310 nan 0.000 0.484 68 M N 2.959 122.631 119.600 0.121 0.000 2.066 68 M HA 0.362 4.842 4.480 0.000 0.000 0.340 68 M C 0.637 177.043 176.300 0.176 0.000 1.053 68 M CA -0.539 54.850 55.300 0.149 0.000 0.983 68 M CB 1.166 33.883 32.600 0.195 0.000 1.520 68 M HN 0.767 nan 8.290 nan 0.000 0.428 69 G N 4.951 113.822 108.800 0.117 0.000 2.380 69 G HA2 0.616 4.576 3.960 0.000 0.000 0.262 69 G HA3 0.616 4.576 3.960 0.000 0.000 0.262 69 G C -0.534 174.457 174.900 0.152 0.000 1.243 69 G CA -0.377 44.787 45.100 0.107 0.000 0.865 69 G HN 0.664 nan 8.290 nan 0.000 0.513 70 M N 1.712 121.420 119.600 0.180 0.000 2.531 70 M HA 0.233 4.713 4.480 0.000 0.000 0.286 70 M C -0.732 175.676 176.300 0.180 0.000 1.232 70 M CA -1.004 54.428 55.300 0.220 0.000 0.877 70 M CB 2.606 35.426 32.600 0.366 0.000 1.726 70 M HN 0.495 nan 8.290 nan 0.000 0.463 71 N N 2.540 121.342 118.700 0.170 0.000 2.415 71 N HA 0.229 4.969 4.740 0.000 0.000 0.246 71 N C 0.440 176.052 175.510 0.169 0.000 1.078 71 N CA 0.030 53.164 53.050 0.140 0.000 0.942 71 N CB 0.733 39.291 38.487 0.119 0.000 1.140 71 N HN 0.723 nan 8.380 nan 0.000 0.501 72 L N 2.816 124.136 121.223 0.161 0.000 2.131 72 L HA -0.082 4.258 4.340 0.000 0.000 0.210 72 L C 2.291 179.243 176.870 0.137 0.000 1.092 72 L CA 1.362 56.309 54.840 0.179 0.000 0.759 72 L CB -0.507 41.645 42.059 0.154 0.000 0.903 72 L HN 0.568 nan 8.230 nan 0.000 0.435 73 G N -0.003 108.862 108.800 0.109 0.000 2.402 73 G HA2 -0.241 3.719 3.960 0.000 0.000 0.216 73 G HA3 -0.241 3.719 3.960 0.000 0.000 0.216 73 G C 1.389 176.343 174.900 0.090 0.000 1.162 73 G CA 0.594 45.745 45.100 0.086 0.000 0.777 73 G HN 0.311 nan 8.290 nan 0.000 0.539 74 N N 0.163 118.930 118.700 0.111 0.000 2.142 74 N HA -0.066 4.674 4.740 0.000 0.000 0.186 74 N C 2.068 177.663 175.510 0.140 0.000 1.023 74 N CA 1.135 54.262 53.050 0.127 0.000 0.852 74 N CB -0.448 38.124 38.487 0.141 0.000 0.998 74 N HN 0.370 nan 8.380 nan 0.000 0.424 75 M N 0.114 119.805 119.600 0.152 0.000 2.117 75 M HA -0.135 4.345 4.480 0.000 0.000 0.262 75 M C 2.143 178.427 176.300 -0.026 0.000 1.065 75 M CA 1.371 56.729 55.300 0.097 0.000 1.114 75 M CB -0.074 32.613 32.600 0.144 0.000 1.361 75 M HN 0.063 nan 8.290 nan 0.000 0.408 76 S N 0.237 115.949 115.700 0.020 0.000 2.368 76 S HA -0.155 4.315 4.470 0.000 0.000 0.225 76 S C 1.792 176.379 174.600 -0.022 0.000 1.030 76 S CA 1.521 59.712 58.200 -0.015 0.000 0.999 76 S CB -0.160 63.053 63.200 0.021 0.000 0.844 76 S HN 0.536 nan 8.310 nan 0.000 0.459 77 K N 0.339 120.755 120.400 0.027 0.000 2.063 77 K HA -0.070 4.250 4.320 0.000 0.000 0.208 77 K C 2.281 178.910 176.600 0.048 0.000 1.048 77 K CA 1.783 58.098 56.287 0.047 0.000 0.928 77 K CB -0.252 32.300 32.500 0.087 0.000 0.713 77 K HN 0.453 nan 8.250 nan 0.000 0.442 78 M N 0.560 120.204 119.600 0.073 0.000 2.099 78 M HA -0.149 4.331 4.480 0.000 0.000 0.262 78 M C 2.157 178.379 176.300 -0.131 0.000 1.067 78 M CA 1.526 56.867 55.300 0.069 0.000 1.124 78 M CB -0.412 32.331 32.600 0.237 0.000 1.353 78 M HN 0.124 nan 8.290 nan 0.000 0.410 79 L N 0.086 121.200 121.223 -0.181 0.000 2.191 79 L HA -0.188 4.152 4.340 0.000 0.000 0.212 79 L C 2.511 179.155 176.870 -0.377 0.000 1.103 79 L CA 1.049 55.690 54.840 -0.331 0.000 0.769 79 L CB -0.724 41.147 42.059 -0.313 0.000 0.908 79 L HN 0.359 nan 8.230 nan 0.000 0.438 80 K N -0.010 120.256 120.400 -0.224 0.000 2.280 80 K HA -0.159 4.161 4.320 0.000 0.000 0.202 80 K C 1.872 178.344 176.600 -0.213 0.000 1.047 80 K CA 1.173 57.353 56.287 -0.178 0.000 0.942 80 K CB -0.054 32.395 32.500 -0.084 0.000 0.739 80 K HN 0.382 nan 8.250 nan 0.000 0.457 81 C N 0.838 119.981 119.300 -0.263 0.000 2.562 81 C HA 0.274 4.734 4.460 0.000 0.000 0.266 81 C C 1.143 175.894 174.990 -0.399 0.000 1.382 81 C CA -0.480 58.406 59.018 -0.221 0.000 1.742 81 C CB -1.027 26.638 27.740 -0.126 0.000 1.812 81 C HN 0.414 nan 8.230 nan 0.000 0.559 82 A N 0.831 123.155 122.820 -0.827 0.000 2.327 82 A HA 0.583 4.903 4.320 0.000 0.000 0.283 82 A C 0.683 177.982 177.584 -0.474 0.000 1.127 82 A CA 0.226 51.648 52.037 -1.025 0.000 0.810 82 A CB 0.122 18.068 19.000 -1.756 0.000 1.066 82 A HN 0.463 nan 8.150 nan 0.000 0.492 83 G N 0.353 108.973 108.800 -0.299 0.000 2.527 83 G HA2 0.257 4.217 3.960 0.000 0.000 0.248 83 G HA3 0.257 4.217 3.960 0.000 0.000 0.248 83 G C 0.449 175.241 174.900 -0.180 0.000 1.231 83 G CA -0.274 44.720 45.100 -0.176 0.000 0.838 83 G HN 0.880 nan 8.290 nan 0.000 0.570 84 N N -0.002 118.618 118.700 -0.133 0.000 2.364 84 N HA -0.100 4.640 4.740 0.000 0.000 0.183 84 N C 0.709 176.161 175.510 -0.097 0.000 1.022 84 N CA 0.830 53.810 53.050 -0.117 0.000 0.883 84 N CB 0.255 38.690 38.487 -0.087 0.000 0.965 84 N HN 0.435 nan 8.380 nan 0.000 0.438 85 D N 0.061 120.412 120.400 -0.081 0.000 2.363 85 D HA 0.051 4.691 4.640 0.000 0.000 0.214 85 D C -0.452 175.815 176.300 -0.055 0.000 1.093 85 D CA 0.234 54.199 54.000 -0.059 0.000 0.837 85 D CB 0.132 40.908 40.800 -0.040 0.000 0.948 85 D HN 0.157 nan 8.370 nan 0.000 0.507 86 D N 0.676 121.029 120.400 -0.078 0.000 2.372 86 D HA 0.149 4.789 4.640 0.000 0.000 0.243 86 D C 0.394 176.672 176.300 -0.037 0.000 1.121 86 D CA -0.104 53.864 54.000 -0.054 0.000 0.898 86 D CB 1.341 42.087 40.800 -0.089 0.000 1.202 86 D HN -0.066 nan 8.370 nan 0.000 0.428 87 I N 2.108 122.685 120.570 0.011 0.000 2.342 87 I HA 0.202 4.372 4.170 0.000 0.000 0.291 87 I C 0.251 176.415 176.117 0.078 0.000 1.010 87 I CA -0.104 61.212 61.300 0.027 0.000 1.308 87 I CB 0.679 38.702 38.000 0.037 0.000 1.400 87 I HN 0.103 nan 8.210 nan 0.000 0.488 88 I N 5.641 126.256 120.570 0.076 0.000 2.404 88 I HA 0.391 4.561 4.170 0.000 0.000 0.293 88 I C -0.332 175.872 176.117 0.146 0.000 0.992 88 I CA -0.371 61.026 61.300 0.162 0.000 1.149 88 I CB 1.627 39.698 38.000 0.119 0.000 1.315 88 I HN 0.464 nan 8.210 nan 0.000 0.446 89 T N 6.779 121.428 114.554 0.158 0.000 2.812 89 T HA 0.564 4.914 4.350 0.000 0.000 0.282 89 T C -0.215 174.539 174.700 0.091 0.000 0.990 89 T CA -0.359 61.801 62.100 0.100 0.000 0.960 89 T CB 1.360 70.258 68.868 0.051 0.000 0.948 89 T HN 0.257 nan 8.240 nan 0.000 0.438 90 I N 3.582 124.172 120.570 0.034 0.000 2.321 90 I HA 0.381 4.551 4.170 0.000 0.000 0.291 90 I C 0.256 176.310 176.117 -0.106 0.000 0.998 90 I CA -0.497 60.794 61.300 -0.014 0.000 1.227 90 I CB 0.888 38.844 38.000 -0.072 0.000 1.368 90 I HN 0.305 nan 8.210 nan 0.000 0.466 91 K N 5.454 125.765 120.400 -0.148 0.000 2.316 91 K HA 0.905 5.225 4.320 0.000 0.000 0.251 91 K C -1.098 175.412 176.600 -0.151 0.000 0.934 91 K CA -0.779 55.428 56.287 -0.133 0.000 0.802 91 K CB 2.659 35.091 32.500 -0.114 0.000 1.171 91 K HN 0.665 nan 8.250 nan 0.000 0.426 92 A N 2.138 124.893 122.820 -0.109 0.000 2.566 92 A HA 0.373 4.693 4.320 0.000 0.000 0.297 92 A C -1.817 175.729 177.584 -0.063 0.000 1.059 92 A CA -0.933 51.050 52.037 -0.091 0.000 0.691 92 A CB 1.199 20.156 19.000 -0.071 0.000 1.282 92 A HN 0.629 nan 8.150 nan 0.000 0.401 93 D N 1.725 122.093 120.400 -0.053 0.000 2.317 93 D HA 0.224 4.864 4.640 0.000 0.000 0.234 93 D C 0.241 176.525 176.300 -0.028 0.000 1.112 93 D CA -0.188 53.788 54.000 -0.039 0.000 0.840 93 D CB 1.551 42.328 40.800 -0.037 0.000 1.078 93 D HN 0.494 nan 8.370 nan 0.000 0.486 94 D N 2.224 122.611 120.400 -0.022 0.000 2.220 94 D HA -0.154 4.486 4.640 0.000 0.000 0.198 94 D C 1.364 177.658 176.300 -0.010 0.000 1.001 94 D CA 1.067 55.059 54.000 -0.013 0.000 0.875 94 D CB 0.289 41.082 40.800 -0.011 0.000 0.921 94 D HN 0.513 nan 8.370 nan 0.000 0.454 95 G N -0.078 108.715 108.800 -0.013 0.000 3.820 95 G HA2 0.433 4.393 3.960 0.000 0.000 0.293 95 G HA3 0.433 4.393 3.960 0.000 0.000 0.293 95 G C 0.378 175.271 174.900 -0.013 0.000 1.152 95 G CA -0.013 45.080 45.100 -0.010 0.000 0.921 95 G HN 0.275 nan 8.290 nan 0.000 0.544 96 G N -0.155 108.636 108.800 -0.016 0.000 2.537 96 G HA2 0.483 4.443 3.960 0.000 0.000 0.323 96 G HA3 0.483 4.443 3.960 0.000 0.000 0.323 96 G C 0.031 174.923 174.900 -0.014 0.000 1.207 96 G CA -0.414 44.674 45.100 -0.019 0.000 0.976 96 G HN 0.083 nan 8.290 nan 0.000 0.487 97 D N -1.616 118.775 120.400 -0.015 0.000 2.479 97 D HA 0.123 4.763 4.640 0.000 0.000 0.218 97 D C 0.666 176.960 176.300 -0.011 0.000 1.177 97 D CA 0.073 54.069 54.000 -0.007 0.000 0.830 97 D CB 0.196 40.994 40.800 -0.003 0.000 1.014 97 D HN 0.478 nan 8.370 nan 0.000 0.503 98 T N -3.020 111.515 114.554 -0.031 0.000 2.896 98 T HA 0.617 4.967 4.350 0.000 0.000 0.297 98 T C -0.896 173.745 174.700 -0.100 0.000 1.108 98 T CA -0.930 61.138 62.100 -0.053 0.000 1.004 98 T CB 2.266 71.098 68.868 -0.059 0.000 1.159 98 T HN -0.056 nan 8.240 nan 0.000 0.499 99 V N 0.881 120.694 119.914 -0.169 0.000 2.680 99 V HA 0.765 4.885 4.120 0.000 0.000 0.309 99 V C -0.834 174.955 176.094 -0.509 0.000 1.052 99 V CA -0.240 61.868 62.300 -0.320 0.000 0.908 99 V CB 2.227 33.839 31.823 -0.352 0.000 1.001 99 V HN 1.222 nan 8.190 nan 0.000 0.431 100 T N 7.088 121.332 114.554 -0.517 0.000 2.807 100 T HA 0.617 4.967 4.350 0.000 0.000 0.279 100 T C -0.953 173.420 174.700 -0.546 0.000 0.993 100 T CA 0.094 61.918 62.100 -0.461 0.000 0.970 100 T CB 0.833 69.564 68.868 -0.229 0.000 0.950 100 T HN 0.437 nan 8.240 nan 0.000 0.441 101 F N 3.450 123.332 119.950 -0.113 0.000 2.402 101 F HA 0.493 5.020 4.527 0.000 0.000 0.355 101 F C 0.359 175.923 175.800 -0.394 0.000 1.123 101 F CA -1.225 56.660 58.000 -0.191 0.000 1.021 101 F CB 1.191 40.085 39.000 -0.176 0.000 1.160 101 F HN 0.111 nan 8.300 nan 0.000 0.451 102 M N 4.305 123.867 119.600 -0.063 0.000 2.209 102 M HA 0.376 4.856 4.480 0.000 0.000 0.355 102 M C -1.119 175.236 176.300 0.092 0.000 1.171 102 M CA -0.556 54.694 55.300 -0.084 0.000 1.069 102 M CB 0.871 33.468 32.600 -0.005 0.000 1.622 102 M HN 0.297 nan 8.290 nan 0.000 0.459 103 F N 1.618 121.617 119.950 0.082 0.000 2.426 103 F HA 0.474 5.001 4.527 0.000 0.000 0.348 103 F C 0.385 176.204 175.800 0.032 0.000 1.124 103 F CA -1.280 56.736 58.000 0.025 0.000 1.008 103 F CB 0.973 39.966 39.000 -0.013 0.000 1.139 103 F HN 0.528 nan 8.300 nan 0.000 0.452 104 E N 2.190 122.510 120.200 0.201 0.000 2.218 104 E HA 0.444 4.794 4.350 0.000 0.000 0.263 104 E C -0.773 175.869 176.600 0.070 0.000 0.879 104 E CA -0.532 55.935 56.400 0.112 0.000 0.762 104 E CB 1.593 31.340 29.700 0.078 0.000 1.166 104 E HN 0.615 nan 8.360 nan 0.000 0.415 105 S N 3.524 119.258 115.700 0.057 0.000 2.579 105 S HA 0.179 4.649 4.470 0.000 0.000 0.275 105 S C -1.824 172.789 174.600 0.021 0.000 1.345 105 S CA -0.914 57.304 58.200 0.030 0.000 1.031 105 S CB 1.115 64.331 63.200 0.028 0.000 0.892 105 S HN 0.439 nan 8.310 nan 0.000 0.529 106 P HA -0.114 nan 4.420 nan 0.000 0.216 106 P C 1.681 178.987 177.300 0.009 0.000 1.153 106 P CA 1.926 65.031 63.100 0.007 0.000 0.858 106 P CB -0.310 31.390 31.700 0.000 0.000 0.789 107 T N -4.965 109.595 114.554 0.010 0.000 3.085 107 T HA -0.031 4.319 4.350 0.000 0.000 0.263 107 T C 1.116 175.824 174.700 0.012 0.000 1.127 107 T CA 0.496 62.602 62.100 0.009 0.000 1.103 107 T CB -0.762 68.111 68.868 0.008 0.000 0.921 107 T HN 0.161 nan 8.240 nan 0.000 0.510 108 Q N 0.230 120.041 119.800 0.017 0.000 2.342 108 Q HA -0.198 4.142 4.340 0.000 0.000 0.196 108 Q C 0.465 176.479 176.000 0.022 0.000 0.629 108 Q CA 0.980 56.796 55.803 0.021 0.000 1.365 108 Q CB -1.981 26.766 28.738 0.015 0.000 1.406 108 Q HN 0.812 nan 8.270 nan 0.000 0.840 109 D N 1.391 121.803 120.400 0.021 0.000 2.384 109 D HA -0.078 4.562 4.640 0.000 0.000 0.222 109 D C 0.467 176.784 176.300 0.029 0.000 0.976 109 D CA 1.728 55.741 54.000 0.021 0.000 0.915 109 D CB 0.114 40.924 40.800 0.017 0.000 0.896 109 D HN 0.389 nan 8.370 nan 0.000 0.523 110 K N 0.088 120.511 120.400 0.039 0.000 2.553 110 K HA 0.540 4.860 4.320 0.000 0.000 0.250 110 K C -1.723 174.921 176.600 0.073 0.000 0.953 110 K CA -0.687 55.633 56.287 0.055 0.000 0.800 110 K CB 1.253 33.789 32.500 0.061 0.000 1.243 110 K HN 0.010 nan 8.250 nan 0.000 0.435 111 I N 3.237 123.853 120.570 0.077 0.000 2.478 111 I HA 0.609 4.779 4.170 0.000 0.000 0.287 111 I C -0.813 175.367 176.117 0.104 0.000 1.042 111 I CA -1.098 60.254 61.300 0.087 0.000 1.067 111 I CB 2.164 40.193 38.000 0.049 0.000 1.233 111 I HN 0.891 nan 8.210 nan 0.000 0.431 112 A N 4.421 127.338 122.820 0.162 0.000 2.325 112 A HA 0.682 5.002 4.320 0.000 0.000 0.333 112 A C -1.117 176.512 177.584 0.074 0.000 1.155 112 A CA -0.427 51.730 52.037 0.201 0.000 0.814 112 A CB 1.333 20.619 19.000 0.477 0.000 1.206 112 A HN 0.667 nan 8.150 nan 0.000 0.482 113 D N 1.492 121.916 120.400 0.041 0.000 2.473 113 D HA 0.499 5.139 4.640 0.000 0.000 0.253 113 D C -1.851 174.410 176.300 -0.064 0.000 1.233 113 D CA -0.049 53.926 54.000 -0.043 0.000 0.908 113 D CB 0.528 41.285 40.800 -0.070 0.000 1.170 113 D HN 0.174 nan 8.370 nan 0.000 0.558 114 F N 2.089 121.871 119.950 -0.280 0.000 2.426 114 F HA 0.362 4.889 4.527 0.000 0.000 0.348 114 F C 0.715 176.460 175.800 -0.092 0.000 1.124 114 F CA -0.622 57.297 58.000 -0.135 0.000 1.008 114 F CB 1.589 40.529 39.000 -0.099 0.000 1.139 114 F HN 0.083 nan 8.300 nan 0.000 0.452 115 E N 4.346 124.565 120.200 0.031 0.000 2.187 115 E HA 0.542 4.892 4.350 0.000 0.000 0.268 115 E C -0.877 175.734 176.600 0.018 0.000 0.896 115 E CA -0.778 55.597 56.400 -0.041 0.000 0.766 115 E CB 2.943 32.594 29.700 -0.081 0.000 1.142 115 E HN 0.549 nan 8.360 nan 0.000 0.408 116 M N 1.943 121.536 119.600 -0.011 0.000 2.530 116 M HA 0.337 4.817 4.480 0.000 0.000 0.307 116 M C -0.944 175.369 176.300 0.021 0.000 1.161 116 M CA -0.986 54.352 55.300 0.063 0.000 0.903 116 M CB 1.769 34.480 32.600 0.185 0.000 1.711 116 M HN 0.135 nan 8.290 nan 0.000 0.451 117 K N 3.146 123.574 120.400 0.046 0.000 2.270 117 K HA 0.441 4.761 4.320 0.000 0.000 0.276 117 K C -0.813 175.819 176.600 0.053 0.000 1.023 117 K CA -0.113 56.195 56.287 0.034 0.000 0.955 117 K CB 0.649 33.171 32.500 0.037 0.000 0.975 117 K HN 0.674 nan 8.250 nan 0.000 0.471 118 L N 3.428 124.675 121.223 0.040 0.000 2.399 118 L HA 0.496 4.836 4.340 0.000 0.000 0.265 118 L C 0.508 177.411 176.870 0.055 0.000 1.089 118 L CA -0.737 54.138 54.840 0.058 0.000 0.802 118 L CB 0.919 43.005 42.059 0.044 0.000 1.180 118 L HN 0.555 nan 8.230 nan 0.000 0.454 119 M N -0.793 118.846 119.600 0.065 0.000 2.572 119 M HA 0.533 5.013 4.480 0.000 0.000 0.299 119 M C -1.596 174.731 176.300 0.045 0.000 1.205 119 M CA -0.914 54.418 55.300 0.052 0.000 0.876 119 M CB 2.278 34.913 32.600 0.059 0.000 1.728 119 M HN 0.203 nan 8.290 nan 0.000 0.458 120 D N 3.082 123.502 120.400 0.033 0.000 2.317 120 D HA 0.543 5.183 4.640 0.000 0.000 0.252 120 D C -0.824 175.489 176.300 0.023 0.000 1.174 120 D CA 0.309 54.323 54.000 0.023 0.000 0.866 120 D CB 1.086 41.895 40.800 0.016 0.000 1.127 120 D HN 0.553 nan 8.370 nan 0.000 0.467 121 I N 1.714 122.294 120.570 0.017 0.000 2.478 121 I HA 0.105 4.275 4.170 0.000 0.000 0.287 121 I C -0.337 175.777 176.117 -0.006 0.000 1.042 121 I CA -0.783 60.525 61.300 0.014 0.000 1.067 121 I CB 2.150 40.162 38.000 0.021 0.000 1.233 121 I HN 0.043 nan 8.210 nan 0.000 0.431 122 D N 5.432 125.831 120.400 -0.002 0.000 2.493 122 D HA 0.219 4.859 4.640 0.000 0.000 0.235 122 D C -0.195 176.100 176.300 -0.009 0.000 1.117 122 D CA -0.090 53.899 54.000 -0.018 0.000 0.930 122 D CB 0.735 41.530 40.800 -0.008 0.000 1.010 122 D HN 0.514 nan 8.370 nan 0.000 0.514 123 S N 1.805 117.487 115.700 -0.029 0.000 2.617 123 S HA 0.397 4.867 4.470 0.000 0.000 0.283 123 S C 0.216 174.810 174.600 -0.010 0.000 1.189 123 S CA -0.966 57.238 58.200 0.007 0.000 1.036 123 S CB 2.008 65.233 63.200 0.041 0.000 1.014 123 S HN 0.393 nan 8.310 nan 0.000 0.522 124 E N 1.125 121.343 120.200 0.030 0.000 2.152 124 E HA 0.158 4.508 4.350 0.000 0.000 0.285 124 E C -0.704 175.957 176.600 0.102 0.000 1.043 124 E CA -0.359 56.046 56.400 0.009 0.000 0.839 124 E CB 0.373 30.035 29.700 -0.063 0.000 1.069 124 E HN 0.738 nan 8.360 nan 0.000 0.399 125 H N 4.302 123.324 119.070 -0.081 0.000 2.463 125 H HA 0.371 4.927 4.556 0.000 0.000 0.332 125 H C -0.314 174.956 175.328 -0.096 0.000 1.127 125 H CA -0.938 55.057 56.048 -0.087 0.000 1.238 125 H CB 1.244 30.965 29.762 -0.068 0.000 1.478 125 H HN 0.343 nan 8.280 nan 0.000 0.499 126 L N 1.446 122.642 121.223 -0.044 0.000 2.334 126 L HA 0.410 4.750 4.340 0.000 0.000 0.273 126 L C 0.765 177.578 176.870 -0.094 0.000 1.013 126 L CA -1.039 53.751 54.840 -0.083 0.000 0.816 126 L CB 1.790 43.766 42.059 -0.138 0.000 1.278 126 L HN 0.670 nan 8.230 nan 0.000 0.431 127 G N 2.486 111.243 108.800 -0.072 0.000 2.333 127 G HA2 0.573 4.533 3.960 0.000 0.000 0.290 127 G HA3 0.573 4.533 3.960 0.000 0.000 0.290 127 G C -0.519 174.326 174.900 -0.092 0.000 1.150 127 G CA -0.288 44.773 45.100 -0.065 0.000 0.895 127 G HN 0.455 nan 8.290 nan 0.000 0.444 128 I N 3.929 124.436 120.570 -0.105 0.000 2.405 128 I HA 0.200 4.370 4.170 0.000 0.000 0.280 128 I C -1.953 174.136 176.117 -0.046 0.000 1.027 128 I CA -1.597 59.634 61.300 -0.114 0.000 1.161 128 I CB 1.893 39.757 38.000 -0.226 0.000 1.300 128 I HN 0.309 nan 8.210 nan 0.000 0.463 129 P HA 0.139 nan 4.420 nan 0.000 0.271 129 P C -0.919 176.379 177.300 -0.002 0.000 1.218 129 P CA -0.314 62.773 63.100 -0.022 0.000 0.780 129 P CB 0.494 32.172 31.700 -0.036 0.000 0.901 130 D N 1.105 121.505 120.400 0.000 0.000 2.416 130 D HA 0.353 4.993 4.640 0.000 0.000 0.240 130 D C 0.128 176.414 176.300 -0.025 0.000 1.250 130 D CA 0.327 54.337 54.000 0.016 0.000 0.967 130 D CB -0.173 40.634 40.800 0.012 0.000 1.059 130 D HN 0.360 nan 8.370 nan 0.000 0.512 131 A N 2.749 125.526 122.820 -0.071 0.000 2.264 131 A HA 0.518 4.838 4.320 0.000 0.000 0.304 131 A C 0.188 177.637 177.584 -0.224 0.000 1.100 131 A CA -0.584 51.307 52.037 -0.243 0.000 0.839 131 A CB 0.744 19.428 19.000 -0.528 0.000 1.121 131 A HN 0.375 nan 8.150 nan 0.000 0.496 132 E N 0.252 120.313 120.200 -0.232 0.000 2.063 132 E HA 0.464 4.814 4.350 0.000 0.000 0.265 132 E C -1.623 174.879 176.600 -0.164 0.000 0.919 132 E CA -0.145 56.202 56.400 -0.088 0.000 0.756 132 E CB 0.031 29.717 29.700 -0.024 0.000 1.120 132 E HN 0.452 nan 8.360 nan 0.000 0.414 133 Y N 1.819 122.088 120.300 -0.051 0.000 2.480 133 Y HA 0.034 4.584 4.550 0.000 0.000 0.338 133 Y C 1.512 177.420 175.900 0.013 0.000 1.220 133 Y CA 0.558 58.603 58.100 -0.092 0.000 1.430 133 Y CB 0.616 39.024 38.460 -0.086 0.000 1.311 133 Y HN 0.686 nan 8.280 nan 0.000 0.575 134 H N -0.299 118.838 119.070 0.111 0.000 2.423 134 H HA 0.034 4.590 4.556 0.000 0.000 0.297 134 H C -0.009 175.352 175.328 0.055 0.000 1.075 134 H CA 0.784 56.867 56.048 0.058 0.000 1.342 134 H CB 0.384 30.169 29.762 0.039 0.000 1.395 134 H HN 0.347 nan 8.280 nan 0.000 0.530 135 S N 0.217 116.028 115.700 0.184 0.000 2.548 135 S HA 0.476 4.946 4.470 0.000 0.000 0.276 135 S C -0.906 173.716 174.600 0.038 0.000 1.129 135 S CA -0.725 57.529 58.200 0.089 0.000 0.931 135 S CB 2.204 65.443 63.200 0.065 0.000 1.068 135 S HN 0.105 nan 8.310 nan 0.000 0.480 136 I N 2.311 122.880 120.570 -0.002 0.000 2.499 136 I HA 0.466 4.636 4.170 0.000 0.000 0.288 136 I C -1.131 174.947 176.117 -0.065 0.000 1.048 136 I CA -0.884 60.381 61.300 -0.058 0.000 1.062 136 I CB 2.048 40.016 38.000 -0.053 0.000 1.238 136 I HN 0.259 nan 8.210 nan 0.000 0.426 137 V N 6.332 126.186 119.914 -0.099 0.000 2.378 137 V HA 0.445 4.565 4.120 0.000 0.000 0.288 137 V C -0.072 175.954 176.094 -0.114 0.000 1.016 137 V CA -0.613 61.641 62.300 -0.077 0.000 0.840 137 V CB 1.676 33.472 31.823 -0.045 0.000 0.994 137 V HN 0.661 nan 8.190 nan 0.000 0.431 138 R N 6.604 127.054 120.500 -0.084 0.000 2.265 138 R HA 0.822 5.162 4.340 0.000 0.000 0.328 138 R C -0.542 175.723 176.300 -0.058 0.000 0.969 138 R CA -0.344 55.698 56.100 -0.097 0.000 0.832 138 R CB 1.005 31.258 30.300 -0.078 0.000 1.139 138 R HN 0.890 nan 8.270 nan 0.000 0.457 139 M N 2.015 121.574 119.600 -0.068 0.000 2.683 139 M HA 0.619 5.099 4.480 0.000 0.000 0.274 139 M C -2.719 173.578 176.300 -0.004 0.000 1.272 139 M CA -2.688 52.603 55.300 -0.015 0.000 0.833 139 M CB 2.342 34.956 32.600 0.025 0.000 1.708 139 M HN 0.203 nan 8.290 nan 0.000 0.463 140 P HA 0.090 nan 4.420 nan 0.000 0.264 140 P C 0.390 177.744 177.300 0.090 0.000 1.193 140 P CA 0.140 63.268 63.100 0.047 0.000 0.763 140 P CB 0.832 32.558 31.700 0.043 0.000 0.810 141 S N 3.207 118.978 115.700 0.118 0.000 2.383 141 S HA -0.259 4.211 4.470 0.000 0.000 0.229 141 S C 1.478 176.201 174.600 0.205 0.000 1.030 141 S CA 1.671 60.009 58.200 0.229 0.000 1.002 141 S CB -1.418 61.969 63.200 0.312 0.000 0.829 141 S HN 0.631 nan 8.310 nan 0.000 0.467 142 N N 1.641 120.411 118.700 0.118 0.000 2.166 142 N HA -0.227 4.513 4.740 0.000 0.000 0.186 142 N C 1.803 177.338 175.510 0.041 0.000 1.019 142 N CA 1.318 54.408 53.050 0.066 0.000 0.856 142 N CB -0.367 38.142 38.487 0.038 0.000 0.993 142 N HN 0.451 nan 8.380 nan 0.000 0.426 143 E N 0.896 121.128 120.200 0.054 0.000 2.072 143 E HA -0.163 4.187 4.350 0.000 0.000 0.191 143 E C 1.602 178.209 176.600 0.011 0.000 0.985 143 E CA 0.784 57.197 56.400 0.022 0.000 0.801 143 E CB -0.445 29.274 29.700 0.031 0.000 0.750 143 E HN 0.463 nan 8.360 nan 0.000 0.452 144 F N 0.501 120.401 119.950 -0.083 0.000 2.134 144 F HA -0.100 4.427 4.527 0.000 0.000 0.299 144 F C 2.468 178.205 175.800 -0.104 0.000 1.097 144 F CA 1.655 59.576 58.000 -0.131 0.000 1.264 144 F CB -0.944 38.022 39.000 -0.057 0.000 1.001 144 F HN 0.092 nan 8.300 nan 0.000 0.479 145 S N 0.169 115.781 115.700 -0.147 0.000 2.356 145 S HA -0.190 4.280 4.470 0.000 0.000 0.223 145 S C 2.270 176.726 174.600 -0.239 0.000 1.032 145 S CA 1.442 59.506 58.200 -0.226 0.000 1.005 145 S CB -0.276 62.888 63.200 -0.060 0.000 0.867 145 S HN 0.480 nan 8.310 nan 0.000 0.449 146 R N 0.272 120.676 120.500 -0.160 0.000 2.081 146 R HA 0.025 4.365 4.340 0.000 0.000 0.235 146 R C 2.336 178.523 176.300 -0.188 0.000 1.131 146 R CA 1.714 57.730 56.100 -0.140 0.000 0.960 146 R CB -0.525 29.721 30.300 -0.090 0.000 0.856 146 R HN 0.459 nan 8.270 nan 0.000 0.436 147 I N 0.251 120.668 120.570 -0.255 0.000 2.163 147 I HA -0.384 3.786 4.170 0.000 0.000 0.243 147 I C 2.404 178.332 176.117 -0.315 0.000 1.085 147 I CA 1.208 62.321 61.300 -0.312 0.000 1.347 147 I CB -0.344 37.350 38.000 -0.510 0.000 1.044 147 I HN 0.295 nan 8.210 nan 0.000 0.408 148 C N 0.385 119.424 119.300 -0.435 0.000 2.446 148 C HA -0.162 4.298 4.460 0.000 0.000 0.277 148 C C 2.846 177.697 174.990 -0.231 0.000 1.275 148 C CA 0.812 59.610 59.018 -0.367 0.000 1.727 148 C CB -0.904 26.510 27.740 -0.543 0.000 2.010 148 C HN 0.450 nan 8.230 nan 0.000 0.486 149 K N 0.887 121.158 120.400 -0.215 0.000 2.026 149 K HA -0.170 4.150 4.320 0.000 0.000 0.208 149 K C 1.535 178.068 176.600 -0.111 0.000 1.048 149 K CA 1.928 58.127 56.287 -0.147 0.000 0.929 149 K CB -0.227 32.196 32.500 -0.129 0.000 0.713 149 K HN 0.378 nan 8.250 nan 0.000 0.439 150 D N 1.015 121.348 120.400 -0.110 0.000 2.092 150 D HA -0.178 4.462 4.640 0.000 0.000 0.193 150 D C 2.030 178.294 176.300 -0.062 0.000 0.994 150 D CA 1.157 55.110 54.000 -0.077 0.000 0.828 150 D CB -0.302 40.454 40.800 -0.074 0.000 0.963 150 D HN 0.223 nan 8.370 nan 0.000 0.450 151 L N 1.044 122.226 121.223 -0.068 0.000 2.083 151 L HA -0.159 4.181 4.340 0.000 0.000 0.209 151 L C 2.495 179.346 176.870 -0.032 0.000 1.083 151 L CA 1.364 56.184 54.840 -0.033 0.000 0.752 151 L CB -0.598 41.454 42.059 -0.012 0.000 0.899 151 L HN 0.089 nan 8.230 nan 0.000 0.433 152 S N -0.888 114.778 115.700 -0.057 0.000 2.474 152 S HA -0.135 4.335 4.470 0.000 0.000 0.235 152 S C 2.005 176.578 174.600 -0.044 0.000 0.997 152 S CA 0.993 59.161 58.200 -0.053 0.000 0.949 152 S CB -0.401 62.751 63.200 -0.080 0.000 0.766 152 S HN 0.532 nan 8.310 nan 0.000 0.517 153 S N 0.565 116.239 115.700 -0.044 0.000 2.527 153 S HA 0.209 4.679 4.470 0.000 0.000 0.222 153 S C 1.515 176.101 174.600 -0.024 0.000 0.985 153 S CA 0.026 58.205 58.200 -0.035 0.000 0.921 153 S CB -0.368 62.810 63.200 -0.037 0.000 0.772 153 S HN 0.465 nan 8.310 nan 0.000 0.529 154 I N 1.065 121.624 120.570 -0.018 0.000 2.947 154 I HA 0.396 4.566 4.170 0.000 0.000 0.263 154 I C 1.423 177.537 176.117 -0.004 0.000 1.130 154 I CA 0.840 62.135 61.300 -0.008 0.000 1.448 154 I CB -1.168 36.831 38.000 -0.002 0.000 1.222 154 I HN 0.477 nan 8.210 nan 0.000 0.453 155 G N -0.070 108.729 108.800 -0.002 0.000 2.788 155 G HA2 0.384 4.344 3.960 0.000 0.000 0.293 155 G HA3 0.384 4.344 3.960 0.000 0.000 0.293 155 G C -0.703 174.198 174.900 0.003 0.000 1.392 155 G CA -0.180 44.922 45.100 0.004 0.000 0.810 155 G HN -0.034 nan 8.290 nan 0.000 0.508 156 D N -0.537 119.869 120.400 0.010 0.000 2.392 156 D HA 0.165 4.805 4.640 0.000 0.000 0.206 156 D C 0.511 176.832 176.300 0.036 0.000 1.046 156 D CA 0.899 54.907 54.000 0.013 0.000 0.865 156 D CB 0.818 41.625 40.800 0.012 0.000 0.969 156 D HN 0.222 nan 8.370 nan 0.000 0.509 157 T N 0.602 115.182 114.554 0.044 0.000 2.829 157 T HA 0.434 4.784 4.350 0.000 0.000 0.280 157 T C -0.689 174.061 174.700 0.083 0.000 0.999 157 T CA -0.561 61.578 62.100 0.065 0.000 0.983 157 T CB 2.984 71.877 68.868 0.042 0.000 0.968 157 T HN -0.249 nan 8.240 nan 0.000 0.446 158 V N 4.350 124.344 119.914 0.134 0.000 2.448 158 V HA 0.606 4.726 4.120 0.000 0.000 0.295 158 V C -0.759 175.444 176.094 0.182 0.000 1.025 158 V CA -0.531 61.875 62.300 0.176 0.000 0.859 158 V CB 1.415 33.384 31.823 0.244 0.000 0.988 158 V HN 0.722 nan 8.190 nan 0.000 0.431 159 V N 8.610 128.598 119.914 0.124 0.000 2.364 159 V HA 0.454 4.574 4.120 0.000 0.000 0.272 159 V C 0.180 176.320 176.094 0.077 0.000 1.036 159 V CA -0.276 62.063 62.300 0.065 0.000 0.880 159 V CB 1.223 33.056 31.823 0.017 0.000 0.991 159 V HN 0.702 nan 8.190 nan 0.000 0.460 160 I N 5.307 125.936 120.570 0.098 0.000 2.321 160 I HA 0.461 4.631 4.170 0.000 0.000 0.291 160 I C 0.168 176.249 176.117 -0.060 0.000 0.998 160 I CA 0.042 61.319 61.300 -0.038 0.000 1.227 160 I CB 1.594 39.644 38.000 0.083 0.000 1.368 160 I HN 0.688 nan 8.210 nan 0.000 0.466 161 S N 5.561 121.176 115.700 -0.141 0.000 2.557 161 S HA 0.727 5.197 4.470 0.000 0.000 0.291 161 S C -0.826 173.712 174.600 -0.104 0.000 1.116 161 S CA -0.740 57.411 58.200 -0.082 0.000 0.992 161 S CB 1.954 65.124 63.200 -0.050 0.000 1.028 161 S HN 0.248 nan 8.310 nan 0.000 0.484 162 V N 3.196 123.074 119.914 -0.060 0.000 2.448 162 V HA 0.816 4.936 4.120 0.000 0.000 0.295 162 V C 0.445 176.526 176.094 -0.021 0.000 1.025 162 V CA -0.208 62.062 62.300 -0.049 0.000 0.859 162 V CB 1.187 32.989 31.823 -0.035 0.000 0.988 162 V HN 1.197 nan 8.190 nan 0.000 0.431 163 T N 0.728 115.269 114.554 -0.021 0.000 2.716 163 T HA 0.426 4.776 4.350 0.000 0.000 0.286 163 T C 0.711 175.406 174.700 -0.009 0.000 1.052 163 T CA -0.522 61.571 62.100 -0.012 0.000 1.024 163 T CB 1.792 70.653 68.868 -0.011 0.000 1.349 163 T HN 0.620 nan 8.240 nan 0.000 0.525 164 K N -0.010 120.386 120.400 -0.006 0.000 2.442 164 K HA 0.014 4.334 4.320 0.000 0.000 0.198 164 K C 0.848 177.447 176.600 -0.002 0.000 1.042 164 K CA 0.899 57.184 56.287 -0.004 0.000 0.958 164 K CB -0.052 32.445 32.500 -0.004 0.000 0.766 164 K HN 0.449 nan 8.250 nan 0.000 0.474 165 E N 1.171 121.370 120.200 -0.002 0.000 2.465 165 E HA 0.140 4.490 4.350 0.000 0.000 0.191 165 E C 0.833 177.435 176.600 0.004 0.000 1.053 165 E CA 0.549 56.950 56.400 0.002 0.000 0.869 165 E CB 0.674 30.376 29.700 0.002 0.000 0.977 165 E HN 0.519 nan 8.360 nan 0.000 0.483 166 G N 0.306 109.106 108.800 -0.001 0.000 2.362 166 G HA2 -0.169 3.791 3.960 0.000 0.000 0.517 166 G HA3 -0.169 3.791 3.960 0.000 0.000 0.517 166 G C -1.300 173.588 174.900 -0.021 0.000 1.256 166 G CA -0.368 44.733 45.100 0.001 0.000 1.027 166 G HN 0.150 nan 8.290 nan 0.000 0.491 167 V N 0.552 120.451 119.914 -0.024 0.000 2.417 167 V HA 0.814 4.934 4.120 0.000 0.000 0.291 167 V C 0.089 176.104 176.094 -0.131 0.000 1.024 167 V CA -0.239 61.992 62.300 -0.116 0.000 0.861 167 V CB 1.298 33.031 31.823 -0.150 0.000 0.985 167 V HN 0.990 nan 8.190 nan 0.000 0.436 168 K N 5.670 125.944 120.400 -0.210 0.000 2.292 168 K HA 0.584 4.904 4.320 0.000 0.000 0.257 168 K C -1.744 174.707 176.600 -0.248 0.000 0.940 168 K CA -0.542 55.678 56.287 -0.112 0.000 0.811 168 K CB 1.353 33.836 32.500 -0.030 0.000 1.120 168 K HN 0.587 nan 8.250 nan 0.000 0.428 169 F N 1.938 121.930 119.950 0.069 0.000 2.402 169 F HA 0.354 4.881 4.527 0.000 0.000 0.355 169 F C -0.162 175.673 175.800 0.059 0.000 1.123 169 F CA -0.504 57.545 58.000 0.083 0.000 1.021 169 F CB 2.063 41.118 39.000 0.092 0.000 1.160 169 F HN 0.305 nan 8.300 nan 0.000 0.451 170 S N 1.501 117.311 115.700 0.183 0.000 2.513 170 S HA 0.773 5.243 4.470 0.000 0.000 0.299 170 S C -0.465 174.195 174.600 0.101 0.000 1.087 170 S CA -0.767 57.503 58.200 0.117 0.000 1.012 170 S CB 2.252 65.493 63.200 0.067 0.000 1.044 170 S HN 0.608 nan 8.310 nan 0.000 0.485 171 T N 0.682 115.281 114.554 0.074 0.000 2.868 171 T HA 0.768 5.118 4.350 0.000 0.000 0.306 171 T C -1.895 172.826 174.700 0.036 0.000 1.224 171 T CA -0.407 61.726 62.100 0.055 0.000 1.012 171 T CB 1.457 70.357 68.868 0.052 0.000 1.221 171 T HN 0.911 nan 8.240 nan 0.000 0.499 172 A N 1.267 124.103 122.820 0.026 0.000 2.455 172 A HA 0.950 5.270 4.320 0.000 0.000 0.300 172 A C -0.034 177.558 177.584 0.013 0.000 1.040 172 A CA -0.070 51.978 52.037 0.018 0.000 0.697 172 A CB 1.615 20.624 19.000 0.015 0.000 1.265 172 A HN 1.323 nan 8.150 nan 0.000 0.407 173 G N -0.345 108.460 108.800 0.009 0.000 2.782 173 G HA2 0.503 4.463 3.960 0.000 0.000 0.304 173 G HA3 0.503 4.463 3.960 0.000 0.000 0.304 173 G C -0.476 174.426 174.900 0.003 0.000 1.315 173 G CA -0.110 44.993 45.100 0.005 0.000 0.791 173 G HN 0.382 nan 8.290 nan 0.000 0.519 174 D N -0.072 120.329 120.400 0.001 0.000 2.123 174 D HA -0.137 4.503 4.640 0.000 0.000 0.196 174 D C 2.435 178.735 176.300 -0.000 0.000 0.992 174 D CA 1.672 55.672 54.000 -0.000 0.000 0.833 174 D CB -0.056 40.743 40.800 -0.002 0.000 0.954 174 D HN 0.459 nan 8.370 nan 0.000 0.455 175 I N -2.761 117.808 120.570 -0.001 0.000 3.444 175 I HA 0.281 4.451 4.170 0.000 0.000 0.287 175 I C 0.997 177.115 176.117 0.001 0.000 1.302 175 I CA 0.478 61.778 61.300 -0.001 0.000 1.368 175 I CB 0.106 38.104 38.000 -0.003 0.000 1.048 175 I HN 0.008 nan 8.210 nan 0.000 0.487 176 G N 1.060 109.862 108.800 0.003 0.000 2.302 176 G HA2 0.160 4.120 3.960 0.000 0.000 0.264 176 G HA3 0.160 4.120 3.960 0.000 0.000 0.264 176 G C -0.562 174.343 174.900 0.008 0.000 1.335 176 G CA -0.204 44.899 45.100 0.005 0.000 0.982 176 G HN 0.459 nan 8.290 nan 0.000 0.473 177 T N -2.182 112.378 114.554 0.010 0.000 2.932 177 T HA 0.993 5.343 4.350 0.000 0.000 0.289 177 T C -0.194 174.518 174.700 0.019 0.000 1.039 177 T CA 0.385 62.494 62.100 0.015 0.000 1.024 177 T CB 1.911 70.788 68.868 0.016 0.000 1.090 177 T HN 2.450 nan 8.240 nan 0.000 0.496 178 A N 2.157 124.993 122.820 0.026 0.000 2.540 178 A HA 0.773 5.093 4.320 0.000 0.000 0.297 178 A C -1.141 176.474 177.584 0.051 0.000 1.056 178 A CA -1.085 50.971 52.037 0.032 0.000 0.700 178 A CB 1.238 20.253 19.000 0.024 0.000 1.280 178 A HN 1.297 nan 8.150 nan 0.000 0.398 179 N N 0.365 119.099 118.700 0.058 0.000 2.277 179 N HA 0.731 5.471 4.740 0.000 0.000 0.286 179 N C -1.557 174.011 175.510 0.097 0.000 1.140 179 N CA -0.579 52.523 53.050 0.086 0.000 0.799 179 N CB 1.336 39.867 38.487 0.072 0.000 1.596 179 N HN 0.468 nan 8.380 nan 0.000 0.473 180 I N 1.204 121.867 120.570 0.156 0.000 2.447 180 I HA 0.409 4.579 4.170 0.000 0.000 0.287 180 I C -0.950 175.300 176.117 0.222 0.000 1.023 180 I CA -1.220 60.178 61.300 0.163 0.000 1.083 180 I CB 2.096 40.184 38.000 0.147 0.000 1.245 180 I HN 0.302 nan 8.210 nan 0.000 0.434 181 V N 7.196 127.198 119.914 0.146 0.000 2.384 181 V HA 0.462 4.582 4.120 0.000 0.000 0.287 181 V C -0.003 176.166 176.094 0.125 0.000 1.020 181 V CA -0.476 61.899 62.300 0.125 0.000 0.850 181 V CB 1.745 33.610 31.823 0.070 0.000 0.987 181 V HN 0.474 nan 8.190 nan 0.000 0.436 182 L N 5.944 127.256 121.223 0.149 0.000 2.325 182 L HA 0.726 5.066 4.340 0.000 0.000 0.278 182 L C -0.171 176.747 176.870 0.079 0.000 1.023 182 L CA -0.717 54.199 54.840 0.127 0.000 0.811 182 L CB 1.972 44.145 42.059 0.189 0.000 1.249 182 L HN 0.602 nan 8.230 nan 0.000 0.431 183 R N 1.231 121.766 120.500 0.059 0.000 2.771 183 R HA 0.409 4.749 4.340 0.000 0.000 0.274 183 R C -1.168 175.151 176.300 0.033 0.000 0.987 183 R CA -0.907 55.216 56.100 0.038 0.000 0.908 183 R CB 1.822 32.140 30.300 0.030 0.000 1.213 183 R HN 0.489 nan 8.270 nan 0.000 0.468 184 Q N 1.374 121.189 119.800 0.024 0.000 2.364 184 Q HA 0.100 4.440 4.340 0.000 0.000 0.267 184 Q C -0.124 175.886 176.000 0.017 0.000 0.999 184 Q CA 0.102 55.917 55.803 0.019 0.000 0.886 184 Q CB 0.591 29.337 28.738 0.012 0.000 1.243 184 Q HN 0.381 nan 8.270 nan 0.000 0.415 185 N N 0.282 118.992 118.700 0.016 0.000 2.294 185 N HA 0.021 4.761 4.740 0.000 0.000 0.248 185 N C 0.888 176.404 175.510 0.010 0.000 1.300 185 N CA 0.068 53.126 53.050 0.014 0.000 0.925 185 N CB 0.634 39.129 38.487 0.013 0.000 1.188 185 N HN 0.504 nan 8.380 nan 0.000 0.512 186 T N -0.414 114.146 114.554 0.009 0.000 2.788 186 T HA -0.091 4.259 4.350 0.000 0.000 0.268 186 T C 0.963 175.667 174.700 0.006 0.000 1.044 186 T CA 1.426 63.530 62.100 0.007 0.000 1.139 186 T CB -0.093 68.779 68.868 0.007 0.000 0.867 186 T HN 0.801 nan 8.240 nan 0.000 0.454 187 T N -1.893 112.665 114.554 0.006 0.000 2.843 187 T HA 0.525 4.875 4.350 0.000 0.000 0.302 187 T C -0.939 173.765 174.700 0.006 0.000 1.232 187 T CA -0.912 61.191 62.100 0.005 0.000 1.009 187 T CB 1.802 70.673 68.868 0.004 0.000 1.254 187 T HN -0.210 nan 8.240 nan 0.000 0.504 188 V N 3.329 123.246 119.914 0.005 0.000 2.267 188 V HA 0.225 4.345 4.120 0.000 0.000 0.254 188 V C 0.950 177.047 176.094 0.005 0.000 1.144 188 V CA -0.104 62.199 62.300 0.006 0.000 0.992 188 V CB -0.166 31.659 31.823 0.004 0.000 1.199 188 V HN 1.027 nan 8.190 nan 0.000 0.493 189 D N 3.488 123.892 120.400 0.006 0.000 2.360 189 D HA 0.043 4.683 4.640 0.000 0.000 0.210 189 D C 0.464 176.767 176.300 0.005 0.000 1.047 189 D CA 0.041 54.044 54.000 0.005 0.000 0.854 189 D CB 0.729 41.532 40.800 0.005 0.000 0.936 189 D HN 0.635 nan 8.370 nan 0.000 0.514 190 K N -1.216 119.188 120.400 0.006 0.000 2.625 190 K HA 0.272 4.592 4.320 0.000 0.000 0.284 190 K C -2.842 173.763 176.600 0.008 0.000 0.984 190 K CA -1.169 55.122 56.287 0.007 0.000 0.865 190 K CB 1.257 33.761 32.500 0.007 0.000 1.468 190 K HN -0.452 nan 8.250 nan 0.000 0.407 191 P HA -0.256 nan 4.420 nan 0.000 0.216 191 P C 1.084 178.392 177.300 0.014 0.000 1.154 191 P CA 1.627 64.734 63.100 0.011 0.000 0.865 191 P CB 0.172 31.879 31.700 0.012 0.000 0.789 192 E N -0.476 119.732 120.200 0.013 0.000 2.204 192 E HA -0.200 4.150 4.350 0.000 0.000 0.195 192 E C 0.454 177.064 176.600 0.017 0.000 0.990 192 E CA 1.108 57.518 56.400 0.015 0.000 0.821 192 E CB -0.299 29.408 29.700 0.013 0.000 0.750 192 E HN 0.190 nan 8.360 nan 0.000 0.477 193 D N -0.178 120.231 120.400 0.015 0.000 2.342 193 D HA 0.119 4.759 4.640 0.000 0.000 0.221 193 D C -0.405 175.904 176.300 0.014 0.000 1.101 193 D CA 0.179 54.188 54.000 0.015 0.000 0.837 193 D CB 0.807 41.615 40.800 0.013 0.000 0.938 193 D HN 0.133 nan 8.370 nan 0.000 0.508 194 A N 1.379 124.207 122.820 0.013 0.000 2.990 194 A HA 0.350 4.670 4.320 0.000 0.000 0.282 194 A C 0.170 177.759 177.584 0.009 0.000 1.688 194 A CA -0.250 51.793 52.037 0.009 0.000 1.391 194 A CB -0.832 18.172 19.000 0.007 0.000 1.112 194 A HN 0.298 nan 8.150 nan 0.000 0.588 195 I N 2.093 122.670 120.570 0.012 0.000 2.418 195 I HA 0.565 4.735 4.170 0.000 0.000 0.287 195 I C -1.435 174.687 176.117 0.008 0.000 1.008 195 I CA -0.735 60.573 61.300 0.015 0.000 1.104 195 I CB 1.847 39.866 38.000 0.033 0.000 1.264 195 I HN 0.105 nan 8.210 nan 0.000 0.438 196 V N 8.352 128.265 119.914 -0.002 0.000 2.487 196 V HA 0.490 4.610 4.120 0.000 0.000 0.298 196 V C -0.172 175.916 176.094 -0.010 0.000 1.028 196 V CA -0.437 61.859 62.300 -0.007 0.000 0.860 196 V CB 1.699 33.513 31.823 -0.015 0.000 0.991 196 V HN 0.525 nan 8.190 nan 0.000 0.427 197 I N 4.132 124.700 120.570 -0.004 0.000 2.411 197 I HA 0.438 4.608 4.170 0.000 0.000 0.284 197 I C -0.152 175.962 176.117 -0.005 0.000 1.012 197 I CA -0.334 60.962 61.300 -0.006 0.000 1.119 197 I CB 1.710 39.710 38.000 0.001 0.000 1.261 197 I HN 0.603 nan 8.210 nan 0.000 0.448 198 E N 6.846 127.042 120.200 -0.007 0.000 2.109 198 E HA 0.422 4.772 4.350 0.000 0.000 0.278 198 E C -0.680 175.927 176.600 0.011 0.000 0.954 198 E CA -0.598 55.803 56.400 0.002 0.000 0.779 198 E CB 1.941 31.642 29.700 0.002 0.000 1.093 198 E HN 0.348 nan 8.360 nan 0.000 0.401 199 M N 4.160 123.768 119.600 0.012 0.000 2.043 199 M HA 0.228 4.708 4.480 0.000 0.000 0.322 199 M C -0.240 176.069 176.300 0.015 0.000 0.962 199 M CA -0.197 55.114 55.300 0.017 0.000 0.927 199 M CB 0.907 33.511 32.600 0.007 0.000 1.466 199 M HN 0.421 nan 8.290 nan 0.000 0.412 200 K N 2.198 122.615 120.400 0.029 0.000 2.141 200 K HA 0.163 4.483 4.320 0.000 0.000 0.202 200 K C -0.149 176.431 176.600 -0.033 0.000 1.045 200 K CA 0.774 57.066 56.287 0.009 0.000 0.971 200 K CB 0.571 33.092 32.500 0.036 0.000 0.795 200 K HN 0.591 nan 8.250 nan 0.000 0.459 201 E N 0.401 120.580 120.200 -0.035 0.000 2.314 201 E HA 0.282 4.632 4.350 0.000 0.000 0.272 201 E C -2.791 173.803 176.600 -0.010 0.000 0.884 201 E CA -2.465 53.875 56.400 -0.100 0.000 0.753 201 E CB 2.421 31.912 29.700 -0.350 0.000 1.213 201 E HN -0.160 nan 8.360 nan 0.000 0.432 202 P HA 0.051 nan 4.420 nan 0.000 0.268 202 P C -1.080 176.249 177.300 0.048 0.000 1.205 202 P CA -0.072 63.036 63.100 0.013 0.000 0.771 202 P CB 0.613 32.311 31.700 -0.003 0.000 0.858 203 V N 1.740 121.688 119.914 0.056 0.000 2.841 203 V HA 0.617 4.737 4.120 0.000 0.000 0.310 203 V C -0.391 175.727 176.094 0.041 0.000 1.090 203 V CA -0.478 61.869 62.300 0.079 0.000 0.930 203 V CB 2.202 34.098 31.823 0.122 0.000 1.014 203 V HN 0.488 nan 8.190 nan 0.000 0.425 204 S N 4.394 120.113 115.700 0.033 0.000 2.776 204 S HA 0.821 5.291 4.470 0.000 0.000 0.284 204 S C -1.361 173.224 174.600 -0.025 0.000 1.160 204 S CA -0.342 57.860 58.200 0.002 0.000 1.051 204 S CB 0.464 63.658 63.200 -0.011 0.000 1.037 204 S HN 0.600 nan 8.310 nan 0.000 0.485 205 L N 2.717 123.909 121.223 -0.051 0.000 2.393 205 L HA 0.644 4.984 4.340 0.000 0.000 0.260 205 L C -0.315 176.282 176.870 -0.455 0.000 1.002 205 L CA -0.811 53.877 54.840 -0.254 0.000 0.818 205 L CB 2.604 44.501 42.059 -0.271 0.000 1.369 205 L HN 0.484 nan 8.230 nan 0.000 0.412 206 S N 0.863 116.187 115.700 -0.626 0.000 2.475 206 S HA 0.805 5.275 4.470 0.000 0.000 0.298 206 S C -1.094 173.044 174.600 -0.769 0.000 1.119 206 S CA -0.387 57.531 58.200 -0.470 0.000 1.085 206 S CB 0.935 64.005 63.200 -0.216 0.000 1.028 206 S HN 0.253 nan 8.310 nan 0.000 0.489 207 F N 0.540 120.537 119.950 0.077 0.000 2.613 207 F HA 0.634 5.161 4.527 0.000 0.000 0.314 207 F C 0.182 176.033 175.800 0.086 0.000 1.075 207 F CA -1.241 56.812 58.000 0.089 0.000 0.945 207 F CB 1.213 40.285 39.000 0.120 0.000 1.310 207 F HN 0.579 nan 8.300 nan 0.000 0.467 208 A N 2.419 125.423 122.820 0.306 0.000 2.396 208 A HA 0.407 4.727 4.320 0.000 0.000 0.279 208 A C 0.921 178.604 177.584 0.165 0.000 1.165 208 A CA -0.232 51.940 52.037 0.226 0.000 0.824 208 A CB -0.084 19.111 19.000 0.325 0.000 1.100 208 A HN 0.974 nan 8.150 nan 0.000 0.516 209 L N 2.123 123.396 121.223 0.083 0.000 2.127 209 L HA -0.187 4.153 4.340 0.000 0.000 0.211 209 L C 2.748 179.560 176.870 -0.096 0.000 1.089 209 L CA 1.738 56.577 54.840 -0.001 0.000 0.757 209 L CB -0.318 41.733 42.059 -0.013 0.000 0.899 209 L HN 0.958 nan 8.230 nan 0.000 0.434 210 R N -0.691 119.744 120.500 -0.108 0.000 2.103 210 R HA -0.239 4.101 4.340 0.000 0.000 0.242 210 R C 2.233 178.300 176.300 -0.388 0.000 1.142 210 R CA 1.926 57.882 56.100 -0.240 0.000 0.960 210 R CB -0.334 29.801 30.300 -0.273 0.000 0.858 210 R HN 0.260 nan 8.270 nan 0.000 0.439 211 Y N -0.245 119.890 120.300 -0.275 0.000 2.243 211 Y HA -0.097 4.453 4.550 0.000 0.000 0.293 211 Y C 2.459 177.722 175.900 -1.061 0.000 1.124 211 Y CA 1.078 58.844 58.100 -0.556 0.000 1.159 211 Y CB -0.119 38.089 38.460 -0.421 0.000 1.008 211 Y HN -0.003 nan 8.280 nan 0.000 0.527 212 M N 0.085 119.360 119.600 -0.542 0.000 2.106 212 M HA -0.270 4.210 4.480 0.000 0.000 0.259 212 M C 1.680 177.758 176.300 -0.369 0.000 1.068 212 M CA 1.436 56.478 55.300 -0.430 0.000 1.100 212 M CB -1.160 31.378 32.600 -0.104 0.000 1.351 212 M HN 0.327 nan 8.290 nan 0.000 0.404 213 N N -0.185 118.319 118.700 -0.326 0.000 2.223 213 N HA -0.106 4.634 4.740 0.000 0.000 0.185 213 N C 1.869 177.244 175.510 -0.226 0.000 1.016 213 N CA 1.294 54.189 53.050 -0.259 0.000 0.863 213 N CB -0.152 38.206 38.487 -0.216 0.000 0.983 213 N HN 0.315 nan 8.380 nan 0.000 0.429 214 S N -0.032 115.493 115.700 -0.292 0.000 2.387 214 S HA -0.016 4.454 4.470 0.000 0.000 0.226 214 S C 1.618 176.155 174.600 -0.104 0.000 1.026 214 S CA 0.549 58.640 58.200 -0.182 0.000 0.972 214 S CB -0.190 62.906 63.200 -0.173 0.000 0.814 214 S HN 0.133 nan 8.310 nan 0.000 0.477 215 F N 2.541 122.277 119.950 -0.356 0.000 2.171 215 F HA -0.011 4.516 4.527 0.000 0.000 0.300 215 F C 2.845 178.441 175.800 -0.340 0.000 1.090 215 F CA 1.328 58.873 58.000 -0.758 0.000 1.293 215 F CB -1.923 36.752 39.000 -0.541 0.000 1.013 215 F HN 0.379 nan 8.300 nan 0.000 0.486 216 T N -2.417 112.164 114.554 0.045 0.000 3.155 216 T HA -0.101 4.249 4.350 0.000 0.000 0.264 216 T C 1.588 176.243 174.700 -0.075 0.000 1.160 216 T CA 0.519 62.641 62.100 0.037 0.000 1.075 216 T CB -0.279 68.559 68.868 -0.049 0.000 0.921 216 T HN 0.011 nan 8.240 nan 0.000 0.533 217 K N 1.180 121.530 120.400 -0.083 0.000 2.439 217 K HA 0.271 4.591 4.320 0.000 0.000 0.197 217 K C 2.063 178.603 176.600 -0.101 0.000 1.041 217 K CA 0.855 57.103 56.287 -0.064 0.000 0.970 217 K CB -0.444 32.046 32.500 -0.015 0.000 0.773 217 K HN 0.584 nan 8.250 nan 0.000 0.479 218 A N 0.634 123.314 122.820 -0.233 0.000 2.251 218 A HA 0.018 4.338 4.320 0.000 0.000 0.209 218 A C 1.872 179.160 177.584 -0.493 0.000 1.187 218 A CA 0.513 52.321 52.037 -0.382 0.000 0.823 218 A CB -0.403 18.280 19.000 -0.528 0.000 0.846 218 A HN 0.161 nan 8.150 nan 0.000 0.486 219 T N 1.983 116.340 114.554 -0.329 0.000 2.653 219 T HA -0.134 4.216 4.350 0.000 0.000 0.268 219 T C -0.316 174.374 174.700 -0.017 0.000 1.035 219 T CA 2.018 64.073 62.100 -0.076 0.000 1.154 219 T CB -1.142 67.740 68.868 0.022 0.000 0.862 219 T HN 0.508 nan 8.240 nan 0.000 0.441 220 P HA 0.041 nan 4.420 nan 0.000 0.228 220 P C 1.353 178.649 177.300 -0.006 0.000 1.151 220 P CA 0.753 63.842 63.100 -0.018 0.000 0.770 220 P CB -0.284 31.397 31.700 -0.031 0.000 0.786 221 L N -1.593 119.623 121.223 -0.011 0.000 2.217 221 L HA 0.031 4.371 4.340 0.000 0.000 0.211 221 L C 1.358 178.270 176.870 0.070 0.000 1.107 221 L CA 0.799 55.651 54.840 0.021 0.000 0.783 221 L CB -0.145 41.926 42.059 0.021 0.000 0.919 221 L HN 0.027 nan 8.230 nan 0.000 0.442 222 S N -1.937 113.835 115.700 0.120 0.000 2.550 222 S HA 0.205 4.675 4.470 0.000 0.000 0.270 222 S C -0.415 174.265 174.600 0.133 0.000 1.145 222 S CA -0.758 57.522 58.200 0.132 0.000 0.852 222 S CB 1.372 64.678 63.200 0.178 0.000 1.119 222 S HN 0.037 nan 8.310 nan 0.000 0.465 223 D N 1.701 122.152 120.400 0.085 0.000 2.355 223 D HA 0.167 4.807 4.640 0.000 0.000 0.218 223 D C 0.148 176.489 176.300 0.069 0.000 1.004 223 D CA 0.893 54.935 54.000 0.070 0.000 0.880 223 D CB 0.308 41.133 40.800 0.041 0.000 0.911 223 D HN 0.437 nan 8.370 nan 0.000 0.528 224 T N -0.142 114.452 114.554 0.066 0.000 2.893 224 T HA 0.484 4.834 4.350 0.000 0.000 0.291 224 T C -0.867 173.805 174.700 -0.047 0.000 1.028 224 T CA -0.604 61.503 62.100 0.012 0.000 0.995 224 T CB 3.063 71.922 68.868 -0.015 0.000 1.051 224 T HN -0.257 nan 8.240 nan 0.000 0.470 225 V N 2.196 122.010 119.914 -0.166 0.000 2.789 225 V HA 0.762 4.882 4.120 0.000 0.000 0.311 225 V C -1.012 174.842 176.094 -0.399 0.000 1.073 225 V CA -0.294 61.735 62.300 -0.453 0.000 0.921 225 V CB 2.411 33.873 31.823 -0.601 0.000 1.009 225 V HN 0.986 nan 8.190 nan 0.000 0.426 226 T N 7.635 121.915 114.554 -0.456 0.000 2.809 226 T HA 0.599 4.949 4.350 0.000 0.000 0.284 226 T C -0.485 173.959 174.700 -0.427 0.000 0.992 226 T CA -0.043 61.841 62.100 -0.359 0.000 0.957 226 T CB 0.842 69.544 68.868 -0.277 0.000 0.942 226 T HN 0.507 nan 8.240 nan 0.000 0.439 227 I N 2.737 123.077 120.570 -0.382 0.000 2.330 227 I HA 0.361 4.531 4.170 0.000 0.000 0.289 227 I C 0.166 176.091 176.117 -0.321 0.000 1.001 227 I CA -0.503 60.569 61.300 -0.381 0.000 1.193 227 I CB 1.392 39.191 38.000 -0.336 0.000 1.345 227 I HN 0.484 nan 8.210 nan 0.000 0.461 228 S N 7.393 122.836 115.700 -0.428 0.000 2.449 228 S HA 0.707 5.177 4.470 0.000 0.000 0.310 228 S C -0.407 173.951 174.600 -0.403 0.000 1.096 228 S CA -0.580 57.321 58.200 -0.498 0.000 1.095 228 S CB 1.262 63.897 63.200 -0.942 0.000 1.007 228 S HN 0.345 nan 8.310 nan 0.000 0.474 229 L N 2.118 123.289 121.223 -0.087 0.000 2.354 229 L HA 0.740 5.080 4.340 0.000 0.000 0.269 229 L C -0.115 176.895 176.870 0.233 0.000 1.005 229 L CA -0.339 54.564 54.840 0.105 0.000 0.819 229 L CB 2.248 44.360 42.059 0.089 0.000 1.311 229 L HN 0.545 nan 8.230 nan 0.000 0.423 230 S N -1.089 114.729 115.700 0.196 0.000 2.543 230 S HA 0.166 4.636 4.470 0.000 0.000 0.271 230 S C 0.517 175.129 174.600 0.019 0.000 1.148 230 S CA -0.322 57.838 58.200 -0.067 0.000 0.914 230 S CB 1.919 64.928 63.200 -0.317 0.000 1.096 230 S HN 0.793 nan 8.310 nan 0.000 0.471 231 S N 2.043 117.780 115.700 0.062 0.000 2.392 231 S HA -0.167 4.303 4.470 0.000 0.000 0.232 231 S C 1.260 175.891 174.600 0.051 0.000 1.041 231 S CA 1.634 59.889 58.200 0.091 0.000 1.026 231 S CB -0.568 62.717 63.200 0.140 0.000 0.845 231 S HN 0.926 nan 8.310 nan 0.000 0.465 232 E N 0.647 120.856 120.200 0.016 0.000 2.451 232 E HA 0.684 5.034 4.350 0.000 0.000 0.194 232 E C 0.299 176.909 176.600 0.018 0.000 1.027 232 E CA -0.168 56.239 56.400 0.012 0.000 0.914 232 E CB -0.303 29.397 29.700 -0.000 0.000 1.054 232 E HN 0.698 nan 8.360 nan 0.000 0.461 233 L N -0.992 120.263 121.223 0.054 0.000 2.359 233 L HA 0.571 4.911 4.340 0.000 0.000 0.256 233 L C -2.689 174.308 176.870 0.212 0.000 1.026 233 L CA -2.608 52.300 54.840 0.113 0.000 0.828 233 L CB 2.690 44.809 42.059 0.101 0.000 1.406 233 L HN -0.095 nan 8.230 nan 0.000 0.413 234 P HA 0.079 nan 4.420 nan 0.000 0.272 234 P C -0.758 176.697 177.300 0.258 0.000 1.223 234 P CA -0.244 63.029 63.100 0.288 0.000 0.784 234 P CB 0.927 32.786 31.700 0.265 0.000 0.923 235 V N 3.291 123.298 119.914 0.154 0.000 2.775 235 V HA 0.175 4.295 4.120 0.000 0.000 0.299 235 V C -0.486 175.466 176.094 -0.237 0.000 1.062 235 V CA -0.112 62.117 62.300 -0.117 0.000 1.063 235 V CB 0.953 32.443 31.823 -0.556 0.000 0.994 235 V HN 0.148 nan 8.190 nan 0.000 0.483 236 V N 6.518 126.171 119.914 -0.434 0.000 2.448 236 V HA 0.456 4.576 4.120 0.000 0.000 0.295 236 V C -0.347 175.421 176.094 -0.544 0.000 1.025 236 V CA -0.527 61.382 62.300 -0.651 0.000 0.859 236 V CB 1.657 32.979 31.823 -0.835 0.000 0.988 236 V HN 0.649 nan 8.190 nan 0.000 0.431 237 V N 4.557 124.184 119.914 -0.480 0.000 2.350 237 V HA 0.452 4.572 4.120 0.000 0.000 0.285 237 V C -0.114 175.785 176.094 -0.325 0.000 1.014 237 V CA -0.457 61.619 62.300 -0.373 0.000 0.831 237 V CB 1.471 33.203 31.823 -0.153 0.000 1.000 237 V HN 0.969 nan 8.190 nan 0.000 0.433 238 E N 3.878 123.818 120.200 -0.433 0.000 2.183 238 E HA 0.598 4.948 4.350 0.000 0.000 0.271 238 E C -1.902 174.460 176.600 -0.397 0.000 0.919 238 E CA -0.645 55.557 56.400 -0.330 0.000 0.781 238 E CB 1.684 31.187 29.700 -0.329 0.000 1.140 238 E HN 0.612 nan 8.360 nan 0.000 0.402 239 Y N 2.579 122.866 120.300 -0.022 0.000 2.361 239 Y HA 0.311 4.861 4.550 0.000 0.000 0.337 239 Y C -0.054 175.872 175.900 0.043 0.000 0.965 239 Y CA -1.157 56.959 58.100 0.026 0.000 1.091 239 Y CB 1.453 39.964 38.460 0.085 0.000 1.182 239 Y HN 0.230 nan 8.280 nan 0.000 0.450 240 K N 2.584 123.082 120.400 0.163 0.000 2.298 240 K HA 0.319 4.639 4.320 0.000 0.000 0.280 240 K C -0.625 176.046 176.600 0.118 0.000 1.032 240 K CA -0.485 55.883 56.287 0.135 0.000 0.958 240 K CB 1.611 34.158 32.500 0.079 0.000 0.978 240 K HN 0.413 nan 8.250 nan 0.000 0.472 241 V N 3.583 123.553 119.914 0.092 0.000 2.304 241 V HA 0.190 4.310 4.120 0.000 0.000 0.262 241 V C 0.923 177.026 176.094 0.014 0.000 1.061 241 V CA 0.358 62.682 62.300 0.041 0.000 0.872 241 V CB -0.357 31.472 31.823 0.011 0.000 1.077 241 V HN 1.023 nan 8.190 nan 0.000 0.480 242 A N 5.631 128.458 122.820 0.012 0.000 5.391 242 A HA -0.290 4.030 4.320 0.000 0.000 0.315 242 A C 0.990 178.579 177.584 0.008 0.000 1.874 242 A CA 1.749 53.785 52.037 -0.002 0.000 0.714 242 A CB -1.069 17.912 19.000 -0.031 0.000 1.335 242 A HN 0.741 nan 8.150 nan 0.000 0.382 243 E N -0.605 119.593 120.200 -0.003 0.000 2.693 243 E HA 0.410 4.760 4.350 0.000 0.000 0.214 243 E C 1.061 177.664 176.600 0.005 0.000 0.990 243 E CA 0.607 57.012 56.400 0.008 0.000 1.047 243 E CB 0.364 30.066 29.700 0.004 0.000 1.039 243 E HN 0.638 nan 8.360 nan 0.000 0.475 244 M N -2.991 116.603 119.600 -0.010 0.000 2.313 244 M HA 0.535 5.015 4.480 0.000 0.000 0.273 244 M C 0.732 177.020 176.300 -0.019 0.000 1.049 244 M CA -0.009 55.279 55.300 -0.019 0.000 1.004 244 M CB 1.124 33.686 32.600 -0.063 0.000 1.461 244 M HN -0.001 nan 8.290 nan 0.000 0.514 245 G N 0.768 109.563 108.800 -0.008 0.000 2.392 245 G HA2 0.424 4.384 3.960 0.000 0.000 0.260 245 G HA3 0.424 4.384 3.960 0.000 0.000 0.260 245 G C -2.026 172.884 174.900 0.017 0.000 1.226 245 G CA -0.276 44.773 45.100 -0.085 0.000 0.913 245 G HN 0.608 nan 8.290 nan 0.000 0.483 246 Y N -2.197 118.118 120.300 0.025 0.000 2.779 246 Y HA 0.776 5.326 4.550 0.000 0.000 0.340 246 Y C -1.516 174.373 175.900 -0.018 0.000 1.252 246 Y CA -1.630 56.474 58.100 0.006 0.000 1.072 246 Y CB 1.125 39.573 38.460 -0.019 0.000 1.343 246 Y HN 0.594 nan 8.280 nan 0.000 0.450 247 I N 2.585 123.306 120.570 0.252 0.000 2.468 247 I HA 0.490 4.660 4.170 0.000 0.000 0.285 247 I C -1.069 175.012 176.117 -0.061 0.000 1.039 247 I CA -0.798 60.520 61.300 0.030 0.000 1.074 247 I CB 2.025 39.952 38.000 -0.122 0.000 1.228 247 I HN 0.610 nan 8.210 nan 0.000 0.436 248 R N 5.606 126.021 120.500 -0.141 0.000 2.393 248 R HA 0.533 4.873 4.340 0.000 0.000 0.315 248 R C -1.599 174.423 176.300 -0.464 0.000 0.952 248 R CA -0.751 55.159 56.100 -0.317 0.000 0.842 248 R CB 1.898 32.019 30.300 -0.298 0.000 1.163 248 R HN 0.377 nan 8.270 nan 0.000 0.450 249 Y N 2.164 122.183 120.300 -0.469 0.000 2.342 249 Y HA 0.330 4.880 4.550 0.000 0.000 0.334 249 Y C -0.404 175.077 175.900 -0.698 0.000 1.067 249 Y CA -0.537 57.157 58.100 -0.677 0.000 1.128 249 Y CB 1.090 38.653 38.460 -1.495 0.000 1.200 249 Y HN 0.409 nan 8.280 nan 0.000 0.464 250 Y N 3.163 123.368 120.300 -0.158 0.000 2.393 250 Y HA 0.603 5.153 4.550 0.000 0.000 0.341 250 Y C -0.909 175.042 175.900 0.084 0.000 0.988 250 Y CA -1.160 56.910 58.100 -0.050 0.000 1.078 250 Y CB 1.823 40.267 38.460 -0.026 0.000 1.203 250 Y HN 0.437 nan 8.280 nan 0.000 0.453 251 L N 2.859 124.230 121.223 0.246 0.000 2.439 251 L HA 0.854 5.194 4.340 0.000 0.000 0.270 251 L C -0.620 176.415 176.870 0.275 0.000 0.972 251 L CA -0.798 54.200 54.840 0.264 0.000 0.836 251 L CB 1.323 43.575 42.059 0.322 0.000 1.255 251 L HN 0.705 nan 8.230 nan 0.000 0.404 252 A N 7.244 130.189 122.820 0.208 0.000 2.477 252 A HA 0.628 4.948 4.320 0.000 0.000 0.246 252 A C -2.352 175.397 177.584 0.275 0.000 1.078 252 A CA -0.731 51.430 52.037 0.207 0.000 0.770 252 A CB -0.630 18.431 19.000 0.102 0.000 1.011 252 A HN 0.607 nan 8.150 nan 0.000 0.494 253 P HA 0.262 nan 4.420 nan 0.000 0.276 253 P C -0.979 176.282 177.300 -0.064 0.000 1.261 253 P CA -0.410 62.667 63.100 -0.039 0.000 0.800 253 P CB 0.755 32.345 31.700 -0.183 0.000 1.066 254 K N 1.277 121.583 120.400 -0.158 0.000 2.240 254 K HA 0.562 4.882 4.320 0.000 0.000 0.271 254 K C -0.038 176.506 176.600 -0.094 0.000 1.018 254 K CA -0.362 55.878 56.287 -0.079 0.000 0.874 254 K CB 0.650 33.115 32.500 -0.059 0.000 1.098 254 K HN 0.437 nan 8.250 nan 0.000 0.458 255 I N 0.000 120.539 120.570 -0.051 0.000 2.984 255 I HA 0.000 4.170 4.170 0.000 0.000 0.288 255 I CA 0.000 61.274 61.300 -0.043 0.000 1.566 255 I CB 0.000 37.979 38.000 -0.036 0.000 1.214 255 I HN 0.000 nan 8.210 nan 0.000 0.494