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 1j9k_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRILVTNDDG IQSKGIIVLA ELLSEEHEVF VVAPDKERSA TGHSITIHVP DATA SEQUENCE LWMKKVFISE RVVAYSTTGT PADCVKLAYN VVMDKRVDLI VSGVNRGPNM DATA SEQUENCE GMDILHSGTV SGAMEGAMMN IPSIAISSAN YESPDFEGAA RFLIDFLKEF DATA SEQUENCE DFSLLDPFTM LNINVPAGEI KGWRFTRQSR RRWNDYFEER VSPFGEKYYW DATA SEQUENCE MMGEVIEDDD RDDVDYKAVR EGYVSITPIH PFLTNEQCLK KLREVYD 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 0.000 176.375 176.300 0.124 0.000 1.140 1 M CA 0.000 55.388 55.300 0.147 0.000 0.988 1 M CB 0.000 32.621 32.600 0.036 0.000 1.302 2 R N 4.686 125.230 120.500 0.073 0.000 2.196 2 R HA 0.636 4.977 4.340 0.001 0.000 0.340 2 R C -1.072 175.264 176.300 0.059 0.000 1.043 2 R CA -0.069 56.104 56.100 0.121 0.000 0.883 2 R CB 0.449 30.789 30.300 0.067 0.000 1.078 2 R HN 0.563 nan 8.270 nan 0.000 0.462 3 I N 3.958 124.593 120.570 0.109 0.000 2.412 3 I HA 0.250 4.421 4.170 0.001 0.000 0.296 3 I C -0.616 175.578 176.117 0.128 0.000 0.987 3 I CA -1.203 60.126 61.300 0.048 0.000 1.180 3 I CB 1.686 39.675 38.000 -0.018 0.000 1.340 3 I HN 0.288 nan 8.210 nan 0.000 0.455 4 L N 7.887 129.152 121.223 0.069 0.000 2.287 4 L HA 0.587 4.928 4.340 0.001 0.000 0.287 4 L C -0.845 176.067 176.870 0.070 0.000 1.022 4 L CA -0.254 54.640 54.840 0.090 0.000 0.814 4 L CB 1.460 43.546 42.059 0.044 0.000 1.217 4 L HN 0.316 nan 8.230 nan 0.000 0.420 5 V N 4.923 124.887 119.914 0.084 0.000 2.495 5 V HA 0.762 4.883 4.120 0.001 0.000 0.298 5 V C 0.141 176.263 176.094 0.046 0.000 1.031 5 V CA -0.207 62.124 62.300 0.051 0.000 0.871 5 V CB 1.630 33.476 31.823 0.039 0.000 0.988 5 V HN 0.959 nan 8.190 nan 0.000 0.432 6 T N 3.626 118.196 114.554 0.027 0.000 2.681 6 T HA 0.679 5.030 4.350 0.001 0.000 0.296 6 T C -1.489 173.214 174.700 0.005 0.000 1.157 6 T CA -0.424 61.688 62.100 0.021 0.000 1.025 6 T CB 1.906 70.787 68.868 0.022 0.000 1.441 6 T HN 0.983 nan 8.240 nan 0.000 0.504 7 N N 0.073 118.775 118.700 0.002 0.000 3.395 7 N HA 0.251 4.992 4.740 0.001 0.000 0.293 7 N C -1.330 174.183 175.510 0.004 0.000 1.489 7 N CA -0.159 52.890 53.050 -0.002 0.000 0.871 7 N CB 0.340 38.815 38.487 -0.020 0.000 1.649 7 N HN 0.626 nan 8.380 nan 0.000 0.501 8 D N -2.299 118.109 120.400 0.012 0.000 2.500 8 D HA 0.206 4.847 4.640 0.001 0.000 0.217 8 D C -0.394 175.924 176.300 0.031 0.000 1.159 8 D CA 0.143 54.156 54.000 0.021 0.000 0.828 8 D CB 0.014 40.830 40.800 0.027 0.000 1.039 8 D HN 0.453 nan 8.370 nan 0.000 0.512 9 D N 0.712 121.126 120.400 0.024 0.000 2.354 9 D HA 0.294 4.935 4.640 0.001 0.000 0.209 9 D C 0.957 177.267 176.300 0.018 0.000 1.015 9 D CA 1.076 55.094 54.000 0.030 0.000 0.867 9 D CB 1.090 41.905 40.800 0.027 0.000 0.933 9 D HN 0.414 nan 8.370 nan 0.000 0.520 10 G N 1.133 109.938 108.800 0.009 0.000 2.592 10 G HA2 -0.182 3.778 3.960 0.001 0.000 0.685 10 G HA3 -0.182 3.778 3.960 0.001 0.000 0.685 10 G C 0.302 175.198 174.900 -0.006 0.000 1.278 10 G CA -0.525 44.580 45.100 0.009 0.000 0.822 10 G HN 0.142 nan 8.290 nan 0.000 0.652 11 I N 0.119 120.692 120.570 0.004 0.000 2.657 11 I HA -0.128 4.043 4.170 0.001 0.000 0.261 11 I C 2.133 178.235 176.117 -0.024 0.000 1.212 11 I CA 1.688 62.984 61.300 -0.006 0.000 1.453 11 I CB 0.037 38.045 38.000 0.013 0.000 1.092 11 I HN 0.656 nan 8.210 nan 0.000 0.452 12 Q N -0.347 119.442 119.800 -0.018 0.000 2.360 12 Q HA 0.108 4.448 4.340 0.001 0.000 0.202 12 Q C 0.778 176.754 176.000 -0.040 0.000 0.915 12 Q CA -0.208 55.581 55.803 -0.023 0.000 0.943 12 Q CB 0.391 29.126 28.738 -0.005 0.000 1.064 12 Q HN 0.321 nan 8.270 nan 0.000 0.511 13 S N 0.850 116.513 115.700 -0.060 0.000 2.562 13 S HA 0.014 4.485 4.470 0.001 0.000 0.281 13 S C 1.062 175.556 174.600 -0.177 0.000 1.333 13 S CA -0.215 57.925 58.200 -0.100 0.000 1.052 13 S CB 0.978 64.110 63.200 -0.113 0.000 0.884 13 S HN 0.299 nan 8.310 nan 0.000 0.506 14 K N 3.437 123.716 120.400 -0.201 0.000 2.147 14 K HA -0.074 4.247 4.320 0.001 0.000 0.205 14 K C 1.911 178.149 176.600 -0.603 0.000 1.049 14 K CA 1.503 57.642 56.287 -0.246 0.000 0.936 14 K CB -0.860 31.620 32.500 -0.033 0.000 0.722 14 K HN 0.804 nan 8.250 nan 0.000 0.446 15 G N 1.404 109.505 108.800 -1.165 0.000 2.422 15 G HA2 -0.238 3.723 3.960 0.001 0.000 0.218 15 G HA3 -0.238 3.723 3.960 0.001 0.000 0.218 15 G C 1.450 176.034 174.900 -0.527 0.000 1.146 15 G CA 0.722 44.961 45.100 -1.435 0.000 0.769 15 G HN 0.397 nan 8.290 nan 0.000 0.547 16 I N -0.046 120.325 120.570 -0.332 0.000 2.584 16 I HA 0.068 4.239 4.170 0.001 0.000 0.255 16 I C 2.499 178.537 176.117 -0.131 0.000 1.145 16 I CA 0.405 61.604 61.300 -0.169 0.000 1.462 16 I CB 0.037 37.971 38.000 -0.111 0.000 1.102 16 I HN 0.131 nan 8.210 nan 0.000 0.433 17 I N 0.006 120.487 120.570 -0.147 0.000 2.142 17 I HA -0.272 3.898 4.170 0.001 0.000 0.240 17 I C 2.462 178.530 176.117 -0.083 0.000 1.078 17 I CA 1.264 62.500 61.300 -0.108 0.000 1.343 17 I CB -0.457 37.483 38.000 -0.099 0.000 1.046 17 I HN 0.039 nan 8.210 nan 0.000 0.405 18 V N 0.818 120.681 119.914 -0.084 0.000 2.287 18 V HA -0.290 3.830 4.120 0.001 0.000 0.248 18 V C 2.431 178.519 176.094 -0.011 0.000 1.053 18 V CA 1.809 64.093 62.300 -0.026 0.000 1.027 18 V CB -0.659 31.176 31.823 0.020 0.000 0.646 18 V HN 0.366 nan 8.190 nan 0.000 0.447 19 L N 0.912 122.118 121.223 -0.027 0.000 2.012 19 L HA -0.138 4.203 4.340 0.001 0.000 0.210 19 L C 2.455 179.327 176.870 0.004 0.000 1.073 19 L CA 2.517 57.358 54.840 0.002 0.000 0.748 19 L CB -1.040 41.013 42.059 -0.010 0.000 0.891 19 L HN 0.226 nan 8.230 nan 0.000 0.431 20 A N -0.758 122.050 122.820 -0.020 0.000 1.877 20 A HA -0.229 4.092 4.320 0.001 0.000 0.216 20 A C 2.127 179.699 177.584 -0.020 0.000 1.186 20 A CA 1.823 53.849 52.037 -0.019 0.000 0.620 20 A CB -0.720 18.254 19.000 -0.044 0.000 0.822 20 A HN 0.631 nan 8.150 nan 0.000 0.443 21 E N -0.524 119.656 120.200 -0.034 0.000 2.085 21 E HA -0.199 4.152 4.350 0.001 0.000 0.194 21 E C 1.832 178.430 176.600 -0.003 0.000 0.994 21 E CA 1.289 57.670 56.400 -0.031 0.000 0.801 21 E CB -0.309 29.371 29.700 -0.035 0.000 0.743 21 E HN 0.444 nan 8.360 nan 0.000 0.453 22 L N 0.452 121.684 121.223 0.015 0.000 2.093 22 L HA -0.149 4.192 4.340 0.001 0.000 0.208 22 L C 2.214 179.116 176.870 0.053 0.000 1.085 22 L CA 1.338 56.199 54.840 0.034 0.000 0.755 22 L CB -0.344 41.743 42.059 0.048 0.000 0.904 22 L HN 0.134 nan 8.230 nan 0.000 0.435 23 L N -1.123 120.139 121.223 0.065 0.000 2.240 23 L HA -0.101 4.239 4.340 0.001 0.000 0.211 23 L C 2.500 179.440 176.870 0.116 0.000 1.106 23 L CA 1.011 55.924 54.840 0.122 0.000 0.793 23 L CB -0.529 41.594 42.059 0.106 0.000 0.927 23 L HN 0.395 nan 8.230 nan 0.000 0.446 24 S N -0.139 115.590 115.700 0.049 0.000 2.474 24 S HA -0.196 4.275 4.470 0.001 0.000 0.235 24 S C 1.618 176.218 174.600 -0.001 0.000 0.997 24 S CA 0.989 59.199 58.200 0.018 0.000 0.949 24 S CB -0.426 62.759 63.200 -0.025 0.000 0.766 24 S HN 0.678 nan 8.310 nan 0.000 0.517 25 E N 1.137 121.336 120.200 -0.002 0.000 2.347 25 E HA -0.081 4.269 4.350 0.001 0.000 0.196 25 E C 1.391 177.953 176.600 -0.062 0.000 1.008 25 E CA 1.164 57.550 56.400 -0.023 0.000 0.852 25 E CB -0.224 29.469 29.700 -0.011 0.000 0.783 25 E HN 0.765 nan 8.360 nan 0.000 0.505 26 E N -0.728 119.405 120.200 -0.112 0.000 2.568 26 E HA 0.155 4.505 4.350 0.001 0.000 0.220 26 E C 0.066 176.394 176.600 -0.452 0.000 0.869 26 E CA -0.158 56.069 56.400 -0.288 0.000 1.268 26 E CB 0.592 30.054 29.700 -0.397 0.000 1.252 26 E HN 0.239 nan 8.360 nan 0.000 0.606 27 H N 0.406 119.484 119.070 0.013 0.000 2.864 27 H HA 0.303 4.860 4.556 0.001 0.000 0.354 27 H C -0.798 174.541 175.328 0.019 0.000 1.208 27 H CA -0.649 55.412 56.048 0.022 0.000 1.191 27 H CB 1.529 31.308 29.762 0.030 0.000 1.889 27 H HN -0.053 nan 8.280 nan 0.000 0.574 28 E N 1.803 122.120 120.200 0.195 0.000 2.001 28 E HA 0.324 4.674 4.350 0.001 0.000 0.279 28 E C -1.107 175.588 176.600 0.158 0.000 1.045 28 E CA -0.453 56.019 56.400 0.119 0.000 0.833 28 E CB 0.383 30.188 29.700 0.175 0.000 1.077 28 E HN 0.186 nan 8.360 nan 0.000 0.397 29 V N 5.771 125.703 119.914 0.030 0.000 2.427 29 V HA 0.352 4.473 4.120 0.001 0.000 0.286 29 V C -0.537 175.515 176.094 -0.071 0.000 1.034 29 V CA -0.476 61.860 62.300 0.060 0.000 0.893 29 V CB 0.629 32.468 31.823 0.028 0.000 0.982 29 V HN 0.533 nan 8.190 nan 0.000 0.452 30 F N 3.283 123.252 119.950 0.032 0.000 2.467 30 F HA 0.601 5.129 4.527 0.001 0.000 0.336 30 F C -0.014 175.814 175.800 0.047 0.000 1.123 30 F CA -0.803 57.228 58.000 0.052 0.000 0.964 30 F CB 2.006 41.042 39.000 0.060 0.000 1.136 30 F HN 0.153 nan 8.300 nan 0.000 0.447 31 V N 4.588 124.618 119.914 0.192 0.000 2.384 31 V HA 0.558 4.679 4.120 0.001 0.000 0.287 31 V C -0.677 175.521 176.094 0.173 0.000 1.020 31 V CA -0.704 61.673 62.300 0.129 0.000 0.850 31 V CB 1.700 33.548 31.823 0.041 0.000 0.987 31 V HN 0.496 nan 8.190 nan 0.000 0.436 32 V N 4.717 124.717 119.914 0.143 0.000 2.398 32 V HA 0.841 4.961 4.120 0.001 0.000 0.282 32 V C 0.119 176.267 176.094 0.090 0.000 1.014 32 V CA -0.225 62.162 62.300 0.145 0.000 0.838 32 V CB 1.263 33.157 31.823 0.118 0.000 1.018 32 V HN 0.982 nan 8.190 nan 0.000 0.432 33 A N 6.403 129.273 122.820 0.084 0.000 2.485 33 A HA 1.065 5.385 4.320 0.001 0.000 0.292 33 A C -3.116 174.503 177.584 0.057 0.000 1.147 33 A CA -2.092 49.977 52.037 0.053 0.000 0.750 33 A CB 2.049 21.068 19.000 0.032 0.000 1.331 33 A HN 0.538 nan 8.150 nan 0.000 0.419 34 P HA 0.118 nan 4.420 nan 0.000 0.269 34 P C -0.529 176.799 177.300 0.047 0.000 1.215 34 P CA 0.253 63.382 63.100 0.047 0.000 0.780 34 P CB 0.469 32.190 31.700 0.036 0.000 0.898 35 D N 1.447 121.879 120.400 0.053 0.000 2.325 35 D HA 0.026 4.667 4.640 0.001 0.000 0.225 35 D C 0.209 176.530 176.300 0.035 0.000 1.096 35 D CA 0.273 54.301 54.000 0.046 0.000 0.844 35 D CB -0.222 40.609 40.800 0.053 0.000 0.925 35 D HN 0.451 nan 8.370 nan 0.000 0.513 36 K N -1.760 118.660 120.400 0.034 0.000 2.680 36 K HA 0.331 4.652 4.320 0.001 0.000 0.295 36 K C -1.110 175.510 176.600 0.034 0.000 1.052 36 K CA -1.042 55.264 56.287 0.031 0.000 0.863 36 K CB 0.610 33.128 32.500 0.030 0.000 1.549 36 K HN -0.201 nan 8.250 nan 0.000 0.391 37 E N 0.970 121.191 120.200 0.036 0.000 2.493 37 E HA -0.025 4.326 4.350 0.001 0.000 0.255 37 E C -0.322 176.302 176.600 0.040 0.000 0.999 37 E CA 0.383 56.808 56.400 0.042 0.000 0.934 37 E CB 0.469 30.198 29.700 0.048 0.000 0.940 37 E HN 0.512 nan 8.360 nan 0.000 0.473 38 R N 2.798 123.322 120.500 0.040 0.000 2.600 38 R HA 0.209 4.550 4.340 0.001 0.000 0.392 38 R C -0.402 175.923 176.300 0.042 0.000 1.032 38 R CA -0.253 55.869 56.100 0.037 0.000 1.139 38 R CB 0.215 30.534 30.300 0.031 0.000 1.400 38 R HN 0.353 nan 8.270 nan 0.000 0.566 39 S N 0.732 116.462 115.700 0.050 0.000 2.562 39 S HA 0.283 4.754 4.470 0.001 0.000 0.281 39 S C 0.996 175.627 174.600 0.052 0.000 1.333 39 S CA 0.651 58.886 58.200 0.058 0.000 1.052 39 S CB 1.145 64.384 63.200 0.065 0.000 0.884 39 S HN 0.462 nan 8.310 nan 0.000 0.506 40 A N 1.427 124.297 122.820 0.082 0.000 2.952 40 A HA -0.197 4.124 4.320 0.001 0.000 0.252 40 A C 1.423 179.047 177.584 0.068 0.000 1.323 40 A CA 1.367 53.458 52.037 0.090 0.000 0.957 40 A CB -2.727 16.262 19.000 -0.019 0.000 1.130 40 A HN 1.130 nan 8.150 nan 0.000 0.799 41 T N -2.917 111.677 114.554 0.066 0.000 3.100 41 T HA 0.464 4.815 4.350 0.001 0.000 0.253 41 T C 2.375 177.117 174.700 0.070 0.000 1.118 41 T CA 1.386 63.519 62.100 0.054 0.000 1.058 41 T CB -0.211 68.680 68.868 0.039 0.000 0.953 41 T HN 2.536 nan 8.240 nan 0.000 0.515 42 G N 1.782 110.638 108.800 0.094 0.000 2.574 42 G HA2 -0.349 3.612 3.960 0.001 0.000 0.282 42 G HA3 -0.349 3.612 3.960 0.001 0.000 0.282 42 G C 0.072 175.015 174.900 0.072 0.000 1.257 42 G CA 0.343 45.507 45.100 0.105 0.000 0.956 42 G HN 0.595 nan 8.290 nan 0.000 0.560 43 H N 1.894 120.983 119.070 0.031 0.000 2.640 43 H HA 0.454 5.011 4.556 0.001 0.000 0.312 43 H C 1.407 176.740 175.328 0.008 0.000 1.110 43 H CA 0.716 56.771 56.048 0.013 0.000 1.098 43 H CB -0.998 28.762 29.762 -0.003 0.000 1.485 43 H HN 0.698 nan 8.280 nan 0.000 0.526 44 S N 0.825 116.598 115.700 0.122 0.000 2.585 44 S HA 0.390 4.860 4.470 0.001 0.000 0.273 44 S C 0.587 175.236 174.600 0.082 0.000 1.339 44 S CA -0.666 57.592 58.200 0.097 0.000 1.028 44 S CB 1.340 64.579 63.200 0.066 0.000 0.906 44 S HN 0.448 nan 8.310 nan 0.000 0.528 45 I N -2.082 118.527 120.570 0.064 0.000 2.969 45 I HA 0.578 4.748 4.170 0.001 0.000 0.307 45 I C -1.017 175.103 176.117 0.005 0.000 1.149 45 I CA -1.064 60.259 61.300 0.038 0.000 1.008 45 I CB 2.252 40.277 38.000 0.043 0.000 1.232 45 I HN 0.440 nan 8.210 nan 0.000 0.435 46 T N 4.779 119.332 114.554 -0.002 0.000 2.781 46 T HA 0.478 4.829 4.350 0.001 0.000 0.305 46 T C 0.879 175.541 174.700 -0.064 0.000 1.001 46 T CA -0.265 61.828 62.100 -0.012 0.000 0.950 46 T CB 0.611 69.495 68.868 0.026 0.000 0.955 46 T HN 0.663 nan 8.240 nan 0.000 0.471 47 I N -0.854 119.617 120.570 -0.165 0.000 4.471 47 I HA 0.247 4.418 4.170 0.001 0.000 0.326 47 I C 1.447 177.436 176.117 -0.214 0.000 1.300 47 I CA -0.133 61.036 61.300 -0.218 0.000 1.237 47 I CB 0.100 37.918 38.000 -0.302 0.000 1.195 47 I HN 0.454 nan 8.210 nan 0.000 0.427 48 H N 2.544 121.624 119.070 0.016 0.000 2.470 48 H HA 0.266 4.823 4.556 0.001 0.000 0.289 48 H C 0.904 176.246 175.328 0.024 0.000 1.033 48 H CA 1.419 57.478 56.048 0.018 0.000 1.331 48 H CB 0.375 30.149 29.762 0.020 0.000 1.414 48 H HN 0.388 nan 8.280 nan 0.000 0.545 49 V N -1.562 118.430 119.914 0.130 0.000 3.141 49 V HA 0.547 4.668 4.120 0.001 0.000 0.312 49 V C -2.480 173.650 176.094 0.060 0.000 1.157 49 V CA -2.227 60.138 62.300 0.108 0.000 1.041 49 V CB 2.465 34.374 31.823 0.143 0.000 1.071 49 V HN -0.135 nan 8.190 nan 0.000 0.441 50 P HA 0.469 nan 4.420 nan 0.000 0.274 50 P C -1.056 176.188 177.300 -0.093 0.000 1.246 50 P CA -0.365 62.677 63.100 -0.097 0.000 0.795 50 P CB 1.146 32.705 31.700 -0.235 0.000 1.006 51 L N 0.340 121.426 121.223 -0.228 0.000 2.331 51 L HA 0.504 4.844 4.340 0.001 0.000 0.275 51 L C -0.515 176.169 176.870 -0.309 0.000 1.022 51 L CA -0.519 54.258 54.840 -0.105 0.000 0.812 51 L CB 1.084 43.113 42.059 -0.050 0.000 1.257 51 L HN 0.428 nan 8.230 nan 0.000 0.435 52 W N 2.375 123.690 121.300 0.025 0.000 2.950 52 W HA 0.729 5.390 4.660 0.001 0.000 0.340 52 W C -0.486 176.062 176.519 0.048 0.000 1.139 52 W CA -0.374 56.991 57.345 0.034 0.000 1.188 52 W CB 1.436 30.917 29.460 0.036 0.000 1.426 52 W HN 0.108 nan 8.180 nan 0.000 0.531 53 M N 1.956 121.732 119.600 0.294 0.000 2.619 53 M HA 0.497 4.978 4.480 0.001 0.000 0.297 53 M C -0.849 175.627 176.300 0.292 0.000 1.229 53 M CA -1.129 54.322 55.300 0.251 0.000 0.860 53 M CB 2.882 35.586 32.600 0.173 0.000 1.741 53 M HN 0.380 nan 8.290 nan 0.000 0.462 54 K N 1.864 122.442 120.400 0.296 0.000 2.535 54 K HA 0.358 4.678 4.320 0.001 0.000 0.250 54 K C -1.516 175.157 176.600 0.122 0.000 0.948 54 K CA -0.669 55.741 56.287 0.205 0.000 0.796 54 K CB 2.451 35.025 32.500 0.123 0.000 1.216 54 K HN 0.664 nan 8.250 nan 0.000 0.432 55 K N 3.533 123.911 120.400 -0.037 0.000 2.339 55 K HA 0.205 4.526 4.320 0.001 0.000 0.286 55 K C -0.382 176.105 176.600 -0.188 0.000 1.050 55 K CA -0.488 55.545 56.287 -0.424 0.000 0.956 55 K CB 0.661 32.896 32.500 -0.441 0.000 0.990 55 K HN 0.437 nan 8.250 nan 0.000 0.475 56 V N 1.132 120.936 119.914 -0.184 0.000 3.074 56 V HA 0.610 4.730 4.120 0.001 0.000 0.314 56 V C -1.002 175.092 176.094 -0.000 0.000 1.117 56 V CA -1.224 61.050 62.300 -0.043 0.000 1.014 56 V CB 1.370 33.184 31.823 -0.014 0.000 1.057 56 V HN 0.689 nan 8.190 nan 0.000 0.438 57 F N 3.163 123.062 119.950 -0.084 0.000 2.421 57 F HA 0.767 5.295 4.527 0.002 0.000 0.337 57 F C 0.630 176.397 175.800 -0.054 0.000 1.105 57 F CA -0.448 57.508 58.000 -0.073 0.000 1.049 57 F CB 1.704 40.668 39.000 -0.059 0.000 1.139 57 F HN 0.695 nan 8.300 nan 0.000 0.479 58 I N 1.126 121.223 120.570 -0.788 0.000 4.827 58 I HA 0.428 4.599 4.170 0.001 0.000 0.362 58 I C -0.477 175.221 176.117 -0.697 0.000 1.237 58 I CA 0.027 61.009 61.300 -0.531 0.000 1.366 58 I CB 0.460 38.299 38.000 -0.268 0.000 1.742 58 I HN 0.490 nan 8.210 nan 0.000 0.588 59 S N 2.337 117.334 115.700 -1.171 0.000 2.744 59 S HA 0.059 4.530 4.470 0.001 0.000 0.310 59 S C 0.227 174.492 174.600 -0.558 0.000 0.896 59 S CA 0.011 57.776 58.200 -0.725 0.000 0.807 59 S CB 0.728 63.729 63.200 -0.332 0.000 1.007 59 S HN 0.397 nan 8.310 nan 0.000 0.483 60 E N 4.056 124.161 120.200 -0.159 0.000 2.463 60 E HA -0.059 4.291 4.350 0.001 0.000 0.201 60 E C 1.016 177.602 176.600 -0.023 0.000 1.045 60 E CA 0.482 56.941 56.400 0.097 0.000 0.872 60 E CB -0.107 29.717 29.700 0.207 0.000 0.797 60 E HN 0.508 nan 8.360 nan 0.000 0.538 61 R N 0.843 121.288 120.500 -0.092 0.000 2.254 61 R HA 0.169 4.510 4.340 0.001 0.000 0.195 61 R C 1.047 177.266 176.300 -0.134 0.000 0.957 61 R CA 0.656 56.703 56.100 -0.088 0.000 1.024 61 R CB 0.274 30.531 30.300 -0.071 0.000 0.952 61 R HN 0.266 nan 8.270 nan 0.000 0.484 62 V N -2.485 117.320 119.914 -0.182 0.000 2.914 62 V HA 0.581 4.701 4.120 0.001 0.000 0.314 62 V C -0.121 175.829 176.094 -0.240 0.000 1.084 62 V CA -1.085 61.083 62.300 -0.221 0.000 0.963 62 V CB 2.726 34.443 31.823 -0.177 0.000 1.025 62 V HN -0.260 nan 8.190 nan 0.000 0.432 63 V N 3.338 123.064 119.914 -0.313 0.000 2.406 63 V HA 0.817 4.938 4.120 0.001 0.000 0.272 63 V C 0.658 176.715 176.094 -0.061 0.000 1.043 63 V CA 0.508 62.682 62.300 -0.209 0.000 0.915 63 V CB 0.734 32.381 31.823 -0.293 0.000 0.988 63 V HN 1.408 nan 8.190 nan 0.000 0.466 64 A N 5.069 127.832 122.820 -0.095 0.000 2.401 64 A HA 0.929 5.250 4.320 0.001 0.000 0.310 64 A C -1.607 175.894 177.584 -0.139 0.000 1.075 64 A CA -0.501 51.516 52.037 -0.033 0.000 0.746 64 A CB 1.377 20.323 19.000 -0.091 0.000 1.277 64 A HN 0.702 nan 8.150 nan 0.000 0.425 65 Y N 0.236 120.568 120.300 0.053 0.000 2.479 65 Y HA 0.517 5.067 4.550 0.001 0.000 0.338 65 Y C 0.463 176.396 175.900 0.055 0.000 1.055 65 Y CA -0.306 57.831 58.100 0.063 0.000 1.023 65 Y CB 2.571 41.078 38.460 0.079 0.000 1.287 65 Y HN 0.847 nan 8.280 nan 0.000 0.447 66 S N 0.678 116.502 115.700 0.206 0.000 2.593 66 S HA 0.904 5.375 4.470 0.001 0.000 0.297 66 S C -0.363 174.337 174.600 0.166 0.000 1.112 66 S CA -0.398 57.886 58.200 0.141 0.000 1.043 66 S CB 1.982 65.237 63.200 0.092 0.000 1.054 66 S HN 0.766 nan 8.310 nan 0.000 0.516 67 T N -2.043 112.590 114.554 0.131 0.000 2.896 67 T HA 0.531 4.881 4.350 0.001 0.000 0.297 67 T C 0.745 175.520 174.700 0.125 0.000 1.108 67 T CA -0.139 62.045 62.100 0.139 0.000 1.004 67 T CB 1.113 70.047 68.868 0.109 0.000 1.159 67 T HN 0.886 nan 8.240 nan 0.000 0.499 68 T N -1.061 113.589 114.554 0.160 0.000 3.194 68 T HA 0.378 4.729 4.350 0.001 0.000 0.251 68 T C 1.035 175.805 174.700 0.117 0.000 1.132 68 T CA 0.113 62.299 62.100 0.143 0.000 1.028 68 T CB -0.598 68.398 68.868 0.213 0.000 0.976 68 T HN 0.975 nan 8.240 nan 0.000 0.535 69 G N 1.305 110.163 108.800 0.097 0.000 2.613 69 G HA2 0.543 4.504 3.960 0.001 0.000 0.303 69 G HA3 0.543 4.504 3.960 0.001 0.000 0.303 69 G C 0.029 174.958 174.900 0.049 0.000 1.312 69 G CA -0.357 44.784 45.100 0.069 0.000 1.036 69 G HN 0.455 nan 8.290 nan 0.000 0.513 70 T N -1.953 112.621 114.554 0.033 0.000 2.788 70 T HA 0.347 4.698 4.350 0.001 0.000 0.280 70 T C -1.642 173.056 174.700 -0.003 0.000 0.984 70 T CA -1.042 61.068 62.100 0.016 0.000 0.972 70 T CB 1.651 70.524 68.868 0.007 0.000 1.039 70 T HN 0.112 nan 8.240 nan 0.000 0.530 71 P HA -0.042 nan 4.420 nan 0.000 0.215 71 P C 1.662 178.922 177.300 -0.067 0.000 1.153 71 P CA 1.674 64.751 63.100 -0.039 0.000 0.853 71 P CB -0.348 31.319 31.700 -0.054 0.000 0.788 72 A N -0.370 122.375 122.820 -0.125 0.000 1.930 72 A HA -0.207 4.114 4.320 0.001 0.000 0.217 72 A C 1.986 179.549 177.584 -0.035 0.000 1.175 72 A CA 1.898 53.852 52.037 -0.137 0.000 0.627 72 A CB -1.341 17.514 19.000 -0.241 0.000 0.815 72 A HN 0.094 nan 8.150 nan 0.000 0.443 73 D N -0.281 120.111 120.400 -0.014 0.000 2.117 73 D HA -0.127 4.513 4.640 0.001 0.000 0.197 73 D C 2.036 178.342 176.300 0.010 0.000 0.987 73 D CA 1.432 55.436 54.000 0.007 0.000 0.829 73 D CB -0.600 40.211 40.800 0.018 0.000 0.961 73 D HN 0.450 nan 8.370 nan 0.000 0.460 74 C N 0.379 119.686 119.300 0.011 0.000 2.413 74 C HA -0.083 4.377 4.460 0.001 0.000 0.277 74 C C 2.956 177.958 174.990 0.020 0.000 1.265 74 C CA 0.206 59.238 59.018 0.022 0.000 1.752 74 C CB -0.834 26.923 27.740 0.028 0.000 1.998 74 C HN 0.171 nan 8.230 nan 0.000 0.489 75 V N 0.925 120.845 119.914 0.010 0.000 2.358 75 V HA -0.203 3.918 4.120 0.001 0.000 0.246 75 V C 2.436 178.555 176.094 0.041 0.000 1.047 75 V CA 1.792 64.103 62.300 0.017 0.000 1.035 75 V CB -0.577 31.242 31.823 -0.007 0.000 0.658 75 V HN 0.571 nan 8.190 nan 0.000 0.452 76 K N -0.094 120.325 120.400 0.031 0.000 2.026 76 K HA -0.121 4.199 4.320 0.001 0.000 0.208 76 K C 2.128 178.771 176.600 0.071 0.000 1.048 76 K CA 1.400 57.721 56.287 0.057 0.000 0.929 76 K CB -0.329 32.190 32.500 0.032 0.000 0.713 76 K HN 0.338 nan 8.250 nan 0.000 0.439 77 L N 0.502 121.740 121.223 0.024 0.000 2.056 77 L HA -0.180 4.161 4.340 0.001 0.000 0.207 77 L C 2.634 179.483 176.870 -0.036 0.000 1.078 77 L CA 1.081 55.913 54.840 -0.015 0.000 0.749 77 L CB -0.605 41.438 42.059 -0.026 0.000 0.901 77 L HN 0.222 nan 8.230 nan 0.000 0.433 78 A N -0.491 122.323 122.820 -0.010 0.000 1.865 78 A HA -0.309 4.012 4.320 0.001 0.000 0.217 78 A C 2.202 179.759 177.584 -0.045 0.000 1.191 78 A CA 1.863 53.880 52.037 -0.035 0.000 0.623 78 A CB -1.028 17.979 19.000 0.011 0.000 0.826 78 A HN 0.461 nan 8.150 nan 0.000 0.444 79 Y N 1.363 121.603 120.300 -0.100 0.000 2.097 79 Y HA -0.269 4.282 4.550 0.002 0.000 0.282 79 Y C 2.067 177.906 175.900 -0.102 0.000 1.152 79 Y CA 2.532 60.572 58.100 -0.101 0.000 1.136 79 Y CB -0.519 37.902 38.460 -0.065 0.000 0.975 79 Y HN 0.435 nan 8.280 nan 0.000 0.498 80 N N -1.210 117.448 118.700 -0.070 0.000 2.333 80 N HA -0.057 4.683 4.740 0.001 0.000 0.178 80 N C 1.299 176.707 175.510 -0.171 0.000 1.018 80 N CA 1.448 54.399 53.050 -0.164 0.000 0.882 80 N CB 0.166 38.646 38.487 -0.011 0.000 0.984 80 N HN 0.260 nan 8.380 nan 0.000 0.434 81 V N -1.125 118.700 119.914 -0.149 0.000 3.484 81 V HA 0.144 4.265 4.120 0.001 0.000 0.252 81 V C 1.586 177.562 176.094 -0.196 0.000 1.282 81 V CA 0.367 62.571 62.300 -0.160 0.000 1.104 81 V CB 0.555 32.290 31.823 -0.146 0.000 0.868 81 V HN 0.015 nan 8.190 nan 0.000 0.457 82 V N -0.588 119.192 119.914 -0.224 0.000 2.672 82 V HA 0.071 4.192 4.120 0.001 0.000 0.242 82 V C 1.852 177.809 176.094 -0.228 0.000 1.059 82 V CA 1.369 63.527 62.300 -0.237 0.000 1.081 82 V CB -0.185 31.484 31.823 -0.257 0.000 0.752 82 V HN 0.398 nan 8.190 nan 0.000 0.472 83 M N -0.187 119.213 119.600 -0.335 0.000 2.431 83 M HA 0.220 4.700 4.480 0.001 0.000 0.237 83 M C 0.611 176.694 176.300 -0.363 0.000 1.130 83 M CA 0.199 55.197 55.300 -0.503 0.000 1.002 83 M CB -0.079 32.165 32.600 -0.593 0.000 1.524 83 M HN 0.304 nan 8.290 nan 0.000 0.482 84 D N 2.739 122.964 120.400 -0.292 0.000 2.708 84 D HA -0.213 4.428 4.640 0.001 0.000 0.236 84 D C -0.225 175.870 176.300 -0.340 0.000 1.146 84 D CA 1.041 54.883 54.000 -0.262 0.000 0.662 84 D CB -0.793 39.904 40.800 -0.171 0.000 1.059 84 D HN 0.566 nan 8.370 nan 0.000 0.428 85 K N -1.829 118.239 120.400 -0.554 0.000 3.209 85 K HA -0.272 4.049 4.320 0.001 0.000 0.289 85 K C -0.147 176.258 176.600 -0.325 0.000 1.191 85 K CA 1.198 57.007 56.287 -0.795 0.000 0.851 85 K CB -0.942 31.157 32.500 -0.667 0.000 1.242 85 K HN 0.472 nan 8.250 nan 0.000 0.480 86 R N 1.092 121.445 120.500 -0.245 0.000 2.396 86 R HA 0.290 4.630 4.340 0.001 0.000 0.292 86 R C -0.863 175.362 176.300 -0.125 0.000 1.240 86 R CA -0.425 55.593 56.100 -0.138 0.000 1.270 86 R CB 1.205 31.425 30.300 -0.132 0.000 1.108 86 R HN -0.121 nan 8.270 nan 0.000 0.573 87 V N 2.334 122.228 119.914 -0.033 0.000 2.483 87 V HA 0.155 4.276 4.120 0.001 0.000 0.297 87 V C 0.139 176.221 176.094 -0.019 0.000 1.027 87 V CA -0.683 61.603 62.300 -0.023 0.000 0.855 87 V CB 1.929 33.781 31.823 0.048 0.000 0.995 87 V HN 0.569 nan 8.190 nan 0.000 0.424 88 D N 2.709 123.080 120.400 -0.048 0.000 2.301 88 D HA 0.192 4.832 4.640 0.001 0.000 0.206 88 D C 0.131 176.351 176.300 -0.132 0.000 0.979 88 D CA 0.879 54.830 54.000 -0.082 0.000 0.874 88 D CB 1.275 42.020 40.800 -0.091 0.000 0.968 88 D HN 0.362 nan 8.370 nan 0.000 0.510 89 L N 0.094 121.248 121.223 -0.115 0.000 2.506 89 L HA 0.430 4.770 4.340 0.001 0.000 0.257 89 L C -2.022 174.816 176.870 -0.053 0.000 0.964 89 L CA -0.607 54.156 54.840 -0.128 0.000 0.836 89 L CB 2.513 44.437 42.059 -0.225 0.000 1.384 89 L HN -0.248 nan 8.230 nan 0.000 0.410 90 I N 4.413 124.972 120.570 -0.018 0.000 2.436 90 I HA 0.605 4.776 4.170 0.001 0.000 0.289 90 I C -1.077 175.055 176.117 0.026 0.000 1.010 90 I CA -0.897 60.408 61.300 0.010 0.000 1.098 90 I CB 2.027 40.036 38.000 0.015 0.000 1.266 90 I HN 0.299 nan 8.210 nan 0.000 0.434 91 V N 4.690 124.620 119.914 0.026 0.000 2.483 91 V HA 0.328 4.449 4.120 0.001 0.000 0.297 91 V C -0.191 175.917 176.094 0.025 0.000 1.027 91 V CA -0.515 61.804 62.300 0.032 0.000 0.855 91 V CB 1.808 33.651 31.823 0.032 0.000 0.995 91 V HN 0.740 nan 8.190 nan 0.000 0.424 92 S N 3.536 119.249 115.700 0.022 0.000 2.498 92 S HA 0.883 5.354 4.470 0.001 0.000 0.324 92 S C 0.149 174.757 174.600 0.014 0.000 1.071 92 S CA 0.512 58.720 58.200 0.013 0.000 1.113 92 S CB 0.607 63.812 63.200 0.007 0.000 0.976 92 S HN 1.500 nan 8.310 nan 0.000 0.462 93 G N 2.478 111.281 108.800 0.006 0.000 2.350 93 G HA2 0.178 4.138 3.960 0.001 0.000 0.276 93 G HA3 0.178 4.138 3.960 0.001 0.000 0.276 93 G C -1.561 173.318 174.900 -0.035 0.000 1.313 93 G CA -0.434 44.669 45.100 0.005 0.000 0.903 93 G HN 0.763 nan 8.290 nan 0.000 0.490 94 V N 1.507 121.387 119.914 -0.056 0.000 2.432 94 V HA 0.388 4.509 4.120 0.001 0.000 0.271 94 V C 0.707 176.841 176.094 0.066 0.000 1.046 94 V CA -0.398 61.927 62.300 0.042 0.000 0.945 94 V CB 0.953 32.867 31.823 0.152 0.000 0.992 94 V HN 0.739 nan 8.190 nan 0.000 0.471 95 N N 3.800 122.574 118.700 0.124 0.000 2.525 95 N HA 0.148 4.889 4.740 0.001 0.000 0.271 95 N C 0.110 175.806 175.510 0.310 0.000 1.194 95 N CA -0.271 52.879 53.050 0.165 0.000 0.964 95 N CB 0.614 39.174 38.487 0.121 0.000 1.126 95 N HN 0.649 nan 8.380 nan 0.000 0.452 96 R N 2.429 123.133 120.500 0.340 0.000 2.235 96 R HA 0.474 4.815 4.340 0.001 0.000 0.338 96 R C -0.494 176.007 176.300 0.335 0.000 1.087 96 R CA 0.135 56.431 56.100 0.326 0.000 0.948 96 R CB -0.720 29.741 30.300 0.268 0.000 1.099 96 R HN 0.782 nan 8.270 nan 0.000 0.483 97 G N 4.422 113.371 108.800 0.248 0.000 2.428 97 G HA2 -0.114 3.847 3.960 0.001 0.000 0.681 97 G HA3 -0.114 3.847 3.960 0.001 0.000 0.681 97 G C -3.138 171.859 174.900 0.161 0.000 1.340 97 G CA -1.075 44.187 45.100 0.270 0.000 0.915 97 G HN 0.444 nan 8.290 nan 0.000 0.645 98 P HA 0.316 nan 4.420 nan 0.000 0.274 98 P C -0.770 176.583 177.300 0.088 0.000 1.237 98 P CA -0.461 62.691 63.100 0.088 0.000 0.793 98 P CB 0.954 32.699 31.700 0.074 0.000 0.977 99 N N 1.974 120.709 118.700 0.057 0.000 2.727 99 N HA 0.324 5.065 4.740 0.001 0.000 0.252 99 N C -0.542 174.986 175.510 0.030 0.000 1.283 99 N CA -0.079 52.995 53.050 0.039 0.000 0.782 99 N CB 0.490 38.993 38.487 0.027 0.000 1.199 99 N HN 0.450 nan 8.380 nan 0.000 0.520 100 M N -0.666 118.960 119.600 0.044 0.000 2.658 100 M HA 0.572 5.053 4.480 0.001 0.000 0.295 100 M C 0.865 177.197 176.300 0.053 0.000 1.248 100 M CA -0.637 54.694 55.300 0.052 0.000 0.843 100 M CB 2.111 34.761 32.600 0.082 0.000 1.749 100 M HN 0.384 nan 8.290 nan 0.000 0.464 101 G N 0.877 109.719 108.800 0.070 0.000 2.552 101 G HA2 -0.275 3.686 3.960 0.001 0.000 0.265 101 G HA3 -0.275 3.686 3.960 0.001 0.000 0.265 101 G C 0.236 175.163 174.900 0.045 0.000 1.234 101 G CA 0.294 45.434 45.100 0.068 0.000 0.944 101 G HN 0.756 nan 8.290 nan 0.000 0.568 102 M N 0.267 119.900 119.600 0.054 0.000 2.557 102 M HA 0.043 4.524 4.480 0.001 0.000 0.259 102 M C 1.663 177.965 176.300 0.003 0.000 1.086 102 M CA 1.415 56.747 55.300 0.053 0.000 1.096 102 M CB -0.249 32.405 32.600 0.090 0.000 1.424 102 M HN 0.456 nan 8.290 nan 0.000 0.488 103 D N 1.114 121.504 120.400 -0.017 0.000 2.264 103 D HA -0.109 4.531 4.640 0.001 0.000 0.208 103 D C 1.814 177.837 176.300 -0.461 0.000 0.966 103 D CA 0.919 54.758 54.000 -0.268 0.000 0.864 103 D CB -0.311 40.498 40.800 0.016 0.000 0.933 103 D HN 0.572 nan 8.370 nan 0.000 0.499 104 I N -2.246 118.218 120.570 -0.175 0.000 2.756 104 I HA -0.155 4.016 4.170 0.001 0.000 0.262 104 I C 1.375 177.430 176.117 -0.102 0.000 1.225 104 I CA 0.744 61.975 61.300 -0.115 0.000 1.472 104 I CB -0.175 37.810 38.000 -0.025 0.000 1.094 104 I HN -0.139 nan 8.210 nan 0.000 0.454 105 L N 1.891 123.052 121.223 -0.103 0.000 2.201 105 L HA -0.139 4.202 4.340 0.001 0.000 0.212 105 L C 2.558 179.451 176.870 0.038 0.000 1.105 105 L CA 1.587 56.425 54.840 -0.004 0.000 0.775 105 L CB -1.033 41.053 42.059 0.045 0.000 0.913 105 L HN 0.570 nan 8.230 nan 0.000 0.440 106 H N -3.897 115.206 119.070 0.055 0.000 2.672 106 H HA 0.287 4.844 4.556 0.002 0.000 0.277 106 H C 0.672 176.019 175.328 0.032 0.000 1.074 106 H CA -0.064 56.008 56.048 0.040 0.000 1.173 106 H CB 0.242 30.018 29.762 0.024 0.000 1.558 106 H HN 0.125 nan 8.280 nan 0.000 0.539 107 S N 0.971 116.654 115.700 -0.029 0.000 2.481 107 S HA 0.256 4.726 4.470 0.001 0.000 0.276 107 S C 1.495 176.111 174.600 0.027 0.000 1.247 107 S CA -0.039 58.169 58.200 0.013 0.000 1.053 107 S CB 0.899 64.078 63.200 -0.034 0.000 0.925 107 S HN 0.548 nan 8.310 nan 0.000 0.491 108 G N 3.658 112.481 108.800 0.039 0.000 2.403 108 G HA2 -0.114 3.846 3.960 0.001 0.000 0.216 108 G HA3 -0.114 3.846 3.960 0.001 0.000 0.216 108 G C 1.293 176.185 174.900 -0.013 0.000 1.154 108 G CA 1.040 46.144 45.100 0.006 0.000 0.784 108 G HN 0.716 nan 8.290 nan 0.000 0.538 109 T N 1.045 115.605 114.554 0.010 0.000 2.684 109 T HA -0.131 4.219 4.350 0.001 0.000 0.267 109 T C 2.533 177.230 174.700 -0.004 0.000 1.036 109 T CA 1.362 63.467 62.100 0.008 0.000 1.148 109 T CB -0.293 68.591 68.868 0.027 0.000 0.863 109 T HN 0.059 nan 8.240 nan 0.000 0.436 110 V N 1.414 121.327 119.914 -0.002 0.000 2.427 110 V HA -0.143 3.977 4.120 0.001 0.000 0.248 110 V C 2.692 178.778 176.094 -0.013 0.000 1.051 110 V CA 1.636 63.938 62.300 0.003 0.000 1.048 110 V CB -0.738 31.092 31.823 0.011 0.000 0.666 110 V HN 0.432 nan 8.190 nan 0.000 0.456 111 S N 0.594 116.257 115.700 -0.061 0.000 2.382 111 S HA -0.131 4.340 4.470 0.001 0.000 0.228 111 S C 2.092 176.536 174.600 -0.261 0.000 1.027 111 S CA 1.340 59.409 58.200 -0.218 0.000 0.991 111 S CB -0.637 62.356 63.200 -0.345 0.000 0.823 111 S HN 0.701 nan 8.310 nan 0.000 0.469 112 G N 1.416 110.131 108.800 -0.142 0.000 2.421 112 G HA2 -0.106 3.855 3.960 0.001 0.000 0.216 112 G HA3 -0.106 3.855 3.960 0.001 0.000 0.216 112 G C 1.567 176.441 174.900 -0.044 0.000 1.171 112 G CA 0.927 45.971 45.100 -0.094 0.000 0.775 112 G HN 0.584 nan 8.290 nan 0.000 0.543 113 A N 0.013 122.826 122.820 -0.013 0.000 1.930 113 A HA 0.054 4.374 4.320 0.001 0.000 0.217 113 A C 2.311 179.923 177.584 0.048 0.000 1.175 113 A CA 2.142 54.192 52.037 0.023 0.000 0.627 113 A CB -0.336 18.684 19.000 0.034 0.000 0.815 113 A HN 0.384 nan 8.150 nan 0.000 0.443 114 M N -0.209 119.425 119.600 0.058 0.000 2.213 114 M HA -0.100 4.380 4.480 0.001 0.000 0.263 114 M C 1.720 178.113 176.300 0.156 0.000 1.062 114 M CA 2.115 57.491 55.300 0.125 0.000 1.105 114 M CB -0.396 32.320 32.600 0.192 0.000 1.385 114 M HN 0.435 nan 8.290 nan 0.000 0.417 115 E N -0.533 119.743 120.200 0.127 0.000 2.110 115 E HA -0.072 4.278 4.350 0.001 0.000 0.193 115 E C 1.927 178.549 176.600 0.037 0.000 0.988 115 E CA 1.751 58.222 56.400 0.118 0.000 0.804 115 E CB -0.837 28.881 29.700 0.030 0.000 0.745 115 E HN 0.568 nan 8.360 nan 0.000 0.458 116 G N 0.148 108.961 108.800 0.022 0.000 2.402 116 G HA2 -0.198 3.763 3.960 0.001 0.000 0.216 116 G HA3 -0.198 3.763 3.960 0.001 0.000 0.216 116 G C 1.710 176.627 174.900 0.029 0.000 1.162 116 G CA 0.905 46.003 45.100 -0.004 0.000 0.777 116 G HN 0.432 nan 8.290 nan 0.000 0.539 117 A N 0.788 123.659 122.820 0.084 0.000 1.940 117 A HA -0.009 4.312 4.320 0.001 0.000 0.219 117 A C 2.420 180.129 177.584 0.210 0.000 1.176 117 A CA 1.797 53.918 52.037 0.140 0.000 0.631 117 A CB -0.384 18.721 19.000 0.175 0.000 0.814 117 A HN 0.390 nan 8.150 nan 0.000 0.446 118 M N -1.319 118.386 119.600 0.175 0.000 2.358 118 M HA -0.011 4.470 4.480 0.001 0.000 0.264 118 M C 1.558 177.991 176.300 0.221 0.000 1.064 118 M CA 1.142 56.572 55.300 0.215 0.000 1.093 118 M CB -0.229 32.400 32.600 0.047 0.000 1.401 118 M HN 0.365 nan 8.290 nan 0.000 0.440 119 M N -0.541 119.093 119.600 0.057 0.000 2.419 119 M HA 0.135 4.616 4.480 0.001 0.000 0.252 119 M C -0.039 176.216 176.300 -0.075 0.000 1.143 119 M CA 0.004 55.270 55.300 -0.057 0.000 0.985 119 M CB 0.259 32.697 32.600 -0.271 0.000 1.489 119 M HN 0.216 nan 8.290 nan 0.000 0.484 120 N N 1.747 120.414 118.700 -0.055 0.000 2.725 120 N HA -0.152 4.588 4.740 0.001 0.000 0.249 120 N C -0.824 174.645 175.510 -0.068 0.000 1.103 120 N CA 0.799 53.768 53.050 -0.135 0.000 0.707 120 N CB -1.107 37.217 38.487 -0.272 0.000 1.043 120 N HN 0.426 nan 8.380 nan 0.000 0.553 121 I N 1.661 122.208 120.570 -0.038 0.000 2.336 121 I HA 0.238 4.409 4.170 0.001 0.000 0.292 121 I C -1.843 174.286 176.117 0.020 0.000 0.991 121 I CA -1.885 59.401 61.300 -0.024 0.000 1.227 121 I CB 1.499 39.473 38.000 -0.043 0.000 1.366 121 I HN -0.211 nan 8.210 nan 0.000 0.466 122 P HA 0.009 nan 4.420 nan 0.000 0.260 122 P C -0.888 176.469 177.300 0.095 0.000 1.185 122 P CA 0.276 63.443 63.100 0.112 0.000 0.763 122 P CB 0.490 32.215 31.700 0.042 0.000 0.776 123 S N 3.135 118.926 115.700 0.151 0.000 2.548 123 S HA 0.694 5.164 4.470 0.001 0.000 0.286 123 S C -0.156 174.527 174.600 0.138 0.000 1.098 123 S CA -0.632 57.636 58.200 0.114 0.000 0.930 123 S CB 1.430 64.677 63.200 0.077 0.000 1.070 123 S HN 0.313 nan 8.310 nan 0.000 0.480 124 I N 1.445 122.075 120.570 0.101 0.000 2.569 124 I HA 0.609 4.779 4.170 0.001 0.000 0.290 124 I C -0.567 175.572 176.117 0.036 0.000 1.088 124 I CA -0.831 60.511 61.300 0.070 0.000 1.047 124 I CB 1.987 40.037 38.000 0.084 0.000 1.237 124 I HN 0.727 nan 8.210 nan 0.000 0.421 125 A N 7.233 130.062 122.820 0.015 0.000 2.288 125 A HA 0.817 5.137 4.320 0.001 0.000 0.320 125 A C -0.983 176.598 177.584 -0.005 0.000 1.217 125 A CA -0.446 51.597 52.037 0.010 0.000 0.840 125 A CB 1.061 20.067 19.000 0.011 0.000 1.179 125 A HN 0.729 nan 8.150 nan 0.000 0.504 126 I N 1.981 122.556 120.570 0.007 0.000 2.498 126 I HA 0.603 4.774 4.170 0.001 0.000 0.290 126 I C -0.744 175.392 176.117 0.031 0.000 1.032 126 I CA -0.033 61.269 61.300 0.004 0.000 1.073 126 I CB 1.953 39.968 38.000 0.024 0.000 1.251 126 I HN 0.552 nan 8.210 nan 0.000 0.426 127 S N 4.269 119.981 115.700 0.019 0.000 2.548 127 S HA 0.367 4.837 4.470 0.001 0.000 0.286 127 S C -0.772 173.852 174.600 0.038 0.000 1.098 127 S CA -0.590 57.644 58.200 0.057 0.000 0.930 127 S CB 1.857 65.088 63.200 0.053 0.000 1.070 127 S HN 0.611 nan 8.310 nan 0.000 0.480 128 S N 1.887 117.634 115.700 0.079 0.000 2.399 128 S HA 0.425 4.895 4.470 0.001 0.000 0.301 128 S C 0.756 175.362 174.600 0.010 0.000 1.093 128 S CA -0.743 57.465 58.200 0.015 0.000 1.077 128 S CB 0.069 63.252 63.200 -0.028 0.000 0.980 128 S HN 0.870 nan 8.310 nan 0.000 0.494 129 A N 4.994 127.808 122.820 -0.009 0.000 2.088 129 A HA 0.118 4.439 4.320 0.001 0.000 0.218 129 A C 0.699 178.295 177.584 0.020 0.000 1.420 129 A CA 0.159 52.203 52.037 0.012 0.000 1.371 129 A CB -0.806 18.192 19.000 -0.003 0.000 0.788 129 A HN 0.739 nan 8.150 nan 0.000 0.575 130 N N -1.009 117.701 118.700 0.017 0.000 2.664 130 N HA 0.061 4.802 4.740 0.001 0.000 0.268 130 N C -0.154 175.372 175.510 0.025 0.000 1.222 130 N CA -0.456 52.605 53.050 0.018 0.000 0.805 130 N CB 0.460 38.926 38.487 -0.036 0.000 1.399 130 N HN 0.195 nan 8.380 nan 0.000 0.547 131 Y N 3.307 123.599 120.300 -0.013 0.000 2.145 131 Y HA -0.119 4.431 4.550 0.001 0.000 0.286 131 Y C 1.800 177.682 175.900 -0.029 0.000 1.145 131 Y CA 1.912 60.009 58.100 -0.005 0.000 1.148 131 Y CB 0.380 38.855 38.460 0.026 0.000 0.981 131 Y HN 0.507 nan 8.280 nan 0.000 0.507 132 E N 0.085 120.306 120.200 0.035 0.000 2.023 132 E HA -0.153 4.198 4.350 0.001 0.000 0.196 132 E C 0.984 177.502 176.600 -0.137 0.000 1.003 132 E CA 1.634 58.007 56.400 -0.045 0.000 0.809 132 E CB -0.753 28.960 29.700 0.022 0.000 0.755 132 E HN 0.414 nan 8.360 nan 0.000 0.449 133 S N 1.606 117.234 115.700 -0.120 0.000 2.269 133 S HA 0.353 4.824 4.470 0.001 0.000 0.194 133 S C -2.476 171.998 174.600 -0.210 0.000 1.547 133 S CA -1.490 56.618 58.200 -0.154 0.000 1.186 133 S CB 1.464 64.604 63.200 -0.099 0.000 1.069 133 S HN -0.112 nan 8.310 nan 0.000 0.473 134 P HA 0.343 nan 4.420 nan 0.000 0.274 134 P C -0.986 175.998 177.300 -0.527 0.000 1.231 134 P CA -0.085 62.721 63.100 -0.490 0.000 0.790 134 P CB 0.847 32.056 31.700 -0.818 0.000 0.951 135 D N 1.214 121.370 120.400 -0.406 0.000 2.441 135 D HA 0.226 4.867 4.640 0.001 0.000 0.287 135 D C 0.774 177.003 176.300 -0.117 0.000 1.198 135 D CA -0.684 53.173 54.000 -0.238 0.000 0.894 135 D CB -0.616 40.116 40.800 -0.113 0.000 1.070 135 D HN 0.134 nan 8.370 nan 0.000 0.499 136 F N 0.700 120.647 119.950 -0.005 0.000 2.126 136 F HA -0.156 4.372 4.527 0.001 0.000 0.299 136 F C 2.166 177.978 175.800 0.020 0.000 1.096 136 F CA 0.839 58.842 58.000 0.005 0.000 1.255 136 F CB 0.134 39.133 39.000 -0.002 0.000 0.997 136 F HN 0.300 nan 8.300 nan 0.000 0.479 137 E N 0.156 120.476 120.200 0.199 0.000 2.047 137 E HA -0.147 4.204 4.350 0.001 0.000 0.191 137 E C 2.588 179.257 176.600 0.115 0.000 0.987 137 E CA 0.947 57.426 56.400 0.131 0.000 0.799 137 E CB -0.595 29.160 29.700 0.092 0.000 0.752 137 E HN 0.463 nan 8.360 nan 0.000 0.449 138 G N 1.248 110.102 108.800 0.089 0.000 2.442 138 G HA2 -0.272 3.689 3.960 0.001 0.000 0.219 138 G HA3 -0.272 3.689 3.960 0.001 0.000 0.219 138 G C 1.684 176.666 174.900 0.137 0.000 1.141 138 G CA 0.960 46.114 45.100 0.091 0.000 0.763 138 G HN 0.342 nan 8.290 nan 0.000 0.554 139 A N 1.052 123.948 122.820 0.127 0.000 1.898 139 A HA 0.348 4.668 4.320 0.001 0.000 0.216 139 A C 2.811 180.523 177.584 0.215 0.000 1.181 139 A CA 2.105 54.235 52.037 0.154 0.000 0.620 139 A CB -0.732 18.346 19.000 0.129 0.000 0.819 139 A HN 0.735 nan 8.150 nan 0.000 0.442 140 A N -0.247 122.675 122.820 0.170 0.000 1.877 140 A HA -0.140 4.181 4.320 0.001 0.000 0.216 140 A C 2.212 179.873 177.584 0.129 0.000 1.186 140 A CA 1.417 53.535 52.037 0.136 0.000 0.620 140 A CB -0.445 18.620 19.000 0.109 0.000 0.822 140 A HN 0.390 nan 8.150 nan 0.000 0.443 141 R N -1.178 119.405 120.500 0.138 0.000 2.081 141 R HA -0.141 4.199 4.340 0.001 0.000 0.235 141 R C 1.956 178.340 176.300 0.141 0.000 1.131 141 R CA 1.585 57.761 56.100 0.126 0.000 0.960 141 R CB -1.308 29.067 30.300 0.125 0.000 0.856 141 R HN 0.685 nan 8.270 nan 0.000 0.436 142 F N 1.435 121.432 119.950 0.078 0.000 2.134 142 F HA -0.142 4.385 4.527 0.000 0.000 0.299 142 F C 2.132 177.971 175.800 0.065 0.000 1.097 142 F CA 1.142 59.193 58.000 0.086 0.000 1.264 142 F CB -0.401 38.608 39.000 0.015 0.000 1.001 142 F HN -0.073 nan 8.300 nan 0.000 0.479 143 L N 0.252 121.373 121.223 -0.169 0.000 1.989 143 L HA -0.240 4.101 4.340 0.001 0.000 0.211 143 L C 2.494 179.300 176.870 -0.107 0.000 1.071 143 L CA 1.867 56.583 54.840 -0.207 0.000 0.749 143 L CB -0.563 41.519 42.059 0.038 0.000 0.890 143 L HN 0.242 nan 8.230 nan 0.000 0.431 144 I N -0.032 120.534 120.570 -0.006 0.000 2.194 144 I HA -0.365 3.806 4.170 0.001 0.000 0.246 144 I C 2.184 178.330 176.117 0.049 0.000 1.093 144 I CA 1.748 63.083 61.300 0.058 0.000 1.355 144 I CB -0.425 37.621 38.000 0.076 0.000 1.046 144 I HN 0.399 nan 8.210 nan 0.000 0.413 145 D N 0.643 121.046 120.400 0.006 0.000 2.117 145 D HA -0.232 4.409 4.640 0.001 0.000 0.198 145 D C 2.038 178.388 176.300 0.083 0.000 0.982 145 D CA 1.131 55.178 54.000 0.079 0.000 0.828 145 D CB -0.165 40.729 40.800 0.157 0.000 0.967 145 D HN 0.254 nan 8.370 nan 0.000 0.464 146 F N 1.000 120.718 119.950 -0.387 0.000 2.161 146 F HA -0.081 4.446 4.527 -0.001 0.000 0.300 146 F C 1.971 177.725 175.800 -0.077 0.000 1.089 146 F CA 1.165 58.850 58.000 -0.524 0.000 1.282 146 F CB -0.216 38.128 39.000 -1.093 0.000 1.010 146 F HN -0.017 nan 8.300 nan 0.000 0.485 147 L N -0.176 121.087 121.223 0.066 0.000 2.265 147 L HA -0.201 4.139 4.340 0.001 0.000 0.215 147 L C 2.078 179.039 176.870 0.150 0.000 1.117 147 L CA 1.321 56.275 54.840 0.191 0.000 0.782 147 L CB -0.620 41.560 42.059 0.202 0.000 0.914 147 L HN 0.153 nan 8.230 nan 0.000 0.441 148 K N -0.377 120.082 120.400 0.098 0.000 2.262 148 K HA -0.045 4.276 4.320 0.001 0.000 0.200 148 K C 1.595 178.242 176.600 0.079 0.000 1.049 148 K CA 0.559 56.906 56.287 0.099 0.000 0.979 148 K CB 0.253 32.812 32.500 0.098 0.000 0.773 148 K HN 0.084 nan 8.250 nan 0.000 0.474 149 E N -0.382 119.865 120.200 0.079 0.000 2.431 149 E HA 0.099 4.449 4.350 0.001 0.000 0.200 149 E C -0.552 176.068 176.600 0.033 0.000 0.995 149 E CA -0.025 56.441 56.400 0.109 0.000 0.915 149 E CB 0.281 30.159 29.700 0.296 0.000 0.930 149 E HN 0.033 nan 8.360 nan 0.000 0.496 150 F N 1.256 120.970 119.950 -0.394 0.000 2.385 150 F HA 0.289 4.816 4.527 -0.001 0.000 0.336 150 F C -0.338 175.261 175.800 -0.335 0.000 1.100 150 F CA -1.380 56.278 58.000 -0.570 0.000 1.116 150 F CB 1.053 39.167 39.000 -1.477 0.000 1.166 150 F HN -0.256 nan 8.300 nan 0.000 0.511 151 D N 4.872 124.607 120.400 -1.108 0.000 2.443 151 D HA 0.152 4.793 4.640 0.001 0.000 0.221 151 D C 0.292 176.002 176.300 -0.984 0.000 1.097 151 D CA -0.218 53.367 54.000 -0.691 0.000 0.865 151 D CB -0.023 40.519 40.800 -0.430 0.000 1.034 151 D HN 0.370 nan 8.370 nan 0.000 0.511 152 F N 1.627 121.321 119.950 -0.426 0.000 2.583 152 F HA -0.088 4.440 4.527 0.002 0.000 0.297 152 F C 2.567 178.313 175.800 -0.090 0.000 1.131 152 F CA 0.712 58.652 58.000 -0.099 0.000 1.467 152 F CB -0.406 38.653 39.000 0.098 0.000 1.097 152 F HN 0.410 nan 8.300 nan 0.000 0.586 153 S N -0.377 115.311 115.700 -0.021 0.000 2.515 153 S HA -0.052 4.418 4.470 0.001 0.000 0.231 153 S C 1.670 176.236 174.600 -0.056 0.000 0.987 153 S CA 0.520 58.708 58.200 -0.019 0.000 0.936 153 S CB -0.676 62.500 63.200 -0.040 0.000 0.766 153 S HN 0.489 nan 8.310 nan 0.000 0.528 154 L N 0.109 121.250 121.223 -0.137 0.000 2.418 154 L HA 0.257 4.598 4.340 0.001 0.000 0.218 154 L C 0.230 177.095 176.870 -0.008 0.000 1.125 154 L CA -0.097 54.676 54.840 -0.112 0.000 0.835 154 L CB -0.420 41.510 42.059 -0.216 0.000 0.953 154 L HN 0.272 nan 8.230 nan 0.000 0.454 155 L N 1.174 122.438 121.223 0.068 0.000 2.418 155 L HA 0.074 4.415 4.340 0.001 0.000 0.274 155 L C 0.195 177.112 176.870 0.079 0.000 1.135 155 L CA 0.461 55.381 54.840 0.133 0.000 0.870 155 L CB -0.003 42.199 42.059 0.238 0.000 1.154 155 L HN -0.014 nan 8.230 nan 0.000 0.462 156 D N 5.889 126.329 120.400 0.066 0.000 2.360 156 D HA 0.192 4.833 4.640 0.001 0.000 0.242 156 D C -2.097 174.241 176.300 0.063 0.000 1.184 156 D CA -1.086 52.947 54.000 0.055 0.000 0.930 156 D CB 0.157 40.995 40.800 0.065 0.000 1.161 156 D HN 0.336 nan 8.370 nan 0.000 0.447 157 P HA -0.005 nan 4.420 nan 0.000 0.269 157 P C 0.033 177.379 177.300 0.076 0.000 1.215 157 P CA -0.098 62.919 63.100 -0.139 0.000 0.780 157 P CB 0.212 31.736 31.700 -0.292 0.000 0.898 158 F N -2.361 117.690 119.950 0.168 0.000 3.069 158 F HA -0.206 4.320 4.527 -0.002 0.000 0.285 158 F C 0.306 176.249 175.800 0.240 0.000 0.827 158 F CA 0.823 58.942 58.000 0.199 0.000 1.108 158 F CB -2.618 36.564 39.000 0.304 0.000 1.252 158 F HN 0.191 nan 8.300 nan 0.000 0.483 159 T N 1.790 116.520 114.554 0.294 0.000 2.792 159 T HA 0.719 5.069 4.350 0.001 0.000 0.280 159 T C 0.168 174.978 174.700 0.184 0.000 0.990 159 T CA -0.641 61.605 62.100 0.242 0.000 0.960 159 T CB 1.731 70.703 68.868 0.173 0.000 0.939 159 T HN 0.289 nan 8.240 nan 0.000 0.439 160 M N 1.633 121.331 119.600 0.163 0.000 2.821 160 M HA 0.835 5.316 4.480 0.001 0.000 0.304 160 M C -1.578 174.782 176.300 0.101 0.000 1.233 160 M CA -1.249 54.133 55.300 0.137 0.000 0.851 160 M CB 0.982 33.654 32.600 0.120 0.000 1.723 160 M HN 0.177 nan 8.290 nan 0.000 0.493 161 L N 2.100 123.369 121.223 0.077 0.000 2.298 161 L HA 0.438 4.779 4.340 0.001 0.000 0.284 161 L C -0.688 176.172 176.870 -0.016 0.000 1.013 161 L CA -0.117 54.731 54.840 0.012 0.000 0.824 161 L CB 1.138 43.166 42.059 -0.052 0.000 1.221 161 L HN 0.846 nan 8.230 nan 0.000 0.418 162 N N 5.355 124.045 118.700 -0.018 0.000 2.437 162 N HA 0.375 5.116 4.740 0.001 0.000 0.243 162 N C -1.046 174.420 175.510 -0.074 0.000 1.041 162 N CA -0.343 52.692 53.050 -0.025 0.000 0.940 162 N CB 0.660 39.147 38.487 -0.001 0.000 1.133 162 N HN 0.495 nan 8.380 nan 0.000 0.506 163 I N 2.481 122.990 120.570 -0.102 0.000 2.404 163 I HA 0.263 4.434 4.170 0.001 0.000 0.293 163 I C -0.734 175.301 176.117 -0.137 0.000 0.992 163 I CA -0.856 60.344 61.300 -0.167 0.000 1.149 163 I CB 1.658 39.516 38.000 -0.237 0.000 1.315 163 I HN 0.465 nan 8.210 nan 0.000 0.446 164 N N 4.739 123.341 118.700 -0.164 0.000 2.442 164 N HA 0.450 5.191 4.740 0.001 0.000 0.274 164 N C -1.146 174.241 175.510 -0.205 0.000 1.002 164 N CA -0.404 52.570 53.050 -0.125 0.000 0.910 164 N CB 2.359 40.809 38.487 -0.062 0.000 1.244 164 N HN 0.181 nan 8.380 nan 0.000 0.492 165 V N 3.444 123.235 119.914 -0.205 0.000 2.427 165 V HA 0.497 4.618 4.120 0.001 0.000 0.286 165 V C -2.021 173.982 176.094 -0.152 0.000 1.034 165 V CA -1.898 60.242 62.300 -0.267 0.000 0.893 165 V CB 1.514 33.165 31.823 -0.286 0.000 0.982 165 V HN 0.551 nan 8.190 nan 0.000 0.452 166 P HA 0.163 nan 4.420 nan 0.000 0.269 166 P C 0.369 177.621 177.300 -0.080 0.000 1.215 166 P CA -0.004 63.045 63.100 -0.085 0.000 0.780 166 P CB 0.847 32.499 31.700 -0.079 0.000 0.898 167 A N 2.840 125.622 122.820 -0.064 0.000 1.975 167 A HA 0.127 4.448 4.320 0.001 0.000 0.215 167 A C 1.722 179.270 177.584 -0.059 0.000 1.170 167 A CA 1.730 53.724 52.037 -0.071 0.000 0.656 167 A CB -1.269 17.685 19.000 -0.077 0.000 0.821 167 A HN 0.605 nan 8.150 nan 0.000 0.449 168 G N -0.171 108.600 108.800 -0.049 0.000 3.078 168 G HA2 0.246 4.207 3.960 0.001 0.000 0.163 168 G HA3 0.246 4.207 3.960 0.001 0.000 0.163 168 G C 0.222 175.096 174.900 -0.042 0.000 1.894 168 G CA 0.283 45.358 45.100 -0.041 0.000 0.951 168 G HN 0.507 nan 8.290 nan 0.000 0.446 169 E N -0.349 119.823 120.200 -0.046 0.000 2.249 169 E HA 0.360 4.710 4.350 0.001 0.000 0.280 169 E C -0.624 175.921 176.600 -0.091 0.000 1.016 169 E CA -0.495 55.872 56.400 -0.055 0.000 0.830 169 E CB 0.865 30.533 29.700 -0.053 0.000 1.081 169 E HN 0.193 nan 8.360 nan 0.000 0.395 170 I N 5.569 126.087 120.570 -0.086 0.000 2.287 170 I HA 0.102 4.273 4.170 0.001 0.000 0.290 170 I C 0.807 176.804 176.117 -0.200 0.000 1.069 170 I CA -0.217 61.008 61.300 -0.124 0.000 1.237 170 I CB 0.795 38.782 38.000 -0.021 0.000 1.418 170 I HN 0.522 nan 8.210 nan 0.000 0.481 171 K N 4.683 124.823 120.400 -0.434 0.000 2.444 171 K HA 0.308 4.629 4.320 0.001 0.000 0.193 171 K C 0.703 176.868 176.600 -0.724 0.000 1.024 171 K CA -0.154 55.778 56.287 -0.593 0.000 1.077 171 K CB 0.375 32.433 32.500 -0.737 0.000 0.833 171 K HN 0.886 nan 8.250 nan 0.000 0.517 172 G N 0.464 108.963 108.800 -0.503 0.000 2.368 172 G HA2 0.024 3.985 3.960 0.001 0.000 0.302 172 G HA3 0.024 3.985 3.960 0.001 0.000 0.302 172 G C -2.096 172.960 174.900 0.261 0.000 1.329 172 G CA -1.145 43.863 45.100 -0.154 0.000 0.935 172 G HN 0.014 nan 8.290 nan 0.000 0.590 173 W N 0.033 121.388 121.300 0.091 0.000 2.570 173 W HA 0.887 5.546 4.660 -0.001 0.000 0.337 173 W C 0.523 177.023 176.519 -0.032 0.000 1.067 173 W CA -1.263 56.086 57.345 0.007 0.000 1.229 173 W CB 1.668 31.137 29.460 0.016 0.000 1.355 173 W HN 0.709 nan 8.180 nan 0.000 0.555 174 R N 1.880 122.412 120.500 0.053 0.000 2.522 174 R HA 0.406 4.746 4.340 0.001 0.000 0.283 174 R C -1.651 174.548 176.300 -0.168 0.000 1.074 174 R CA -0.595 55.479 56.100 -0.044 0.000 0.925 174 R CB 1.037 31.348 30.300 0.018 0.000 1.205 174 R HN 0.339 nan 8.270 nan 0.000 0.436 175 F N 3.134 123.142 119.950 0.096 0.000 2.438 175 F HA 0.244 4.774 4.527 0.004 0.000 0.356 175 F C 1.110 176.917 175.800 0.012 0.000 1.099 175 F CA 0.381 58.411 58.000 0.051 0.000 1.185 175 F CB 1.574 40.620 39.000 0.075 0.000 1.115 175 F HN 0.476 nan 8.300 nan 0.000 0.526 176 T N 1.309 115.950 114.554 0.144 0.000 2.888 176 T HA 0.720 5.071 4.350 0.001 0.000 0.288 176 T C -0.474 174.256 174.700 0.050 0.000 1.063 176 T CA -1.313 60.823 62.100 0.059 0.000 1.010 176 T CB 2.026 70.892 68.868 -0.003 0.000 1.214 176 T HN 0.675 nan 8.240 nan 0.000 0.533 177 R N 0.251 120.761 120.500 0.016 0.000 2.758 177 R HA 0.542 4.882 4.340 0.001 0.000 0.265 177 R C -0.264 176.041 176.300 0.009 0.000 1.016 177 R CA -1.038 55.071 56.100 0.015 0.000 1.040 177 R CB 1.138 31.443 30.300 0.008 0.000 1.152 177 R HN 0.768 nan 8.270 nan 0.000 0.503 178 Q N 1.766 121.579 119.800 0.022 0.000 2.332 178 Q HA 0.096 4.436 4.340 0.001 0.000 0.263 178 Q C -0.504 175.517 176.000 0.035 0.000 0.979 178 Q CA -0.131 55.692 55.803 0.032 0.000 0.885 178 Q CB 0.967 29.731 28.738 0.044 0.000 1.218 178 Q HN 0.809 nan 8.270 nan 0.000 0.405 179 S N 3.257 118.990 115.700 0.056 0.000 2.694 179 S HA 0.350 4.820 4.470 0.001 0.000 0.278 179 S C 0.400 175.058 174.600 0.096 0.000 1.152 179 S CA -0.606 57.644 58.200 0.083 0.000 1.010 179 S CB 0.879 64.192 63.200 0.187 0.000 1.104 179 S HN 0.846 nan 8.310 nan 0.000 0.547 180 R N -0.421 120.145 120.500 0.111 0.000 2.552 180 R HA 0.325 4.666 4.340 0.001 0.000 0.314 180 R C 0.422 176.756 176.300 0.057 0.000 1.041 180 R CA -0.619 55.527 56.100 0.077 0.000 1.076 180 R CB -0.120 30.217 30.300 0.062 0.000 1.290 180 R HN 0.560 nan 8.270 nan 0.000 0.563 181 R N 2.441 122.981 120.500 0.066 0.000 2.585 181 R HA -0.019 4.322 4.340 0.001 0.000 0.275 181 R C -0.282 175.968 176.300 -0.084 0.000 1.018 181 R CA 0.628 56.679 56.100 -0.081 0.000 1.072 181 R CB 0.480 30.698 30.300 -0.136 0.000 0.953 181 R HN 0.560 nan 8.270 nan 0.000 0.419 182 R N 2.381 122.775 120.500 -0.177 0.000 3.380 182 R HA 0.420 4.760 4.340 0.001 0.000 0.260 182 R C -1.449 174.694 176.300 -0.261 0.000 1.074 182 R CA -1.046 55.023 56.100 -0.052 0.000 0.924 182 R CB 0.792 31.135 30.300 0.072 0.000 1.514 182 R HN 0.406 nan 8.270 nan 0.000 0.417 183 W N -0.359 120.942 121.300 0.001 0.000 2.950 183 W HA 0.485 5.146 4.660 0.001 0.000 0.340 183 W C -0.798 175.723 176.519 0.003 0.000 1.139 183 W CA -0.631 56.706 57.345 -0.013 0.000 1.188 183 W CB 1.716 31.154 29.460 -0.036 0.000 1.426 183 W HN 0.495 nan 8.180 nan 0.000 0.531 184 N N 1.731 120.595 118.700 0.272 0.000 2.949 184 N HA 0.152 4.893 4.740 0.001 0.000 0.243 184 N C -1.308 174.372 175.510 0.283 0.000 1.113 184 N CA -0.391 52.790 53.050 0.219 0.000 0.980 184 N CB 0.106 38.702 38.487 0.181 0.000 1.256 184 N HN 0.404 nan 8.380 nan 0.000 0.508 185 D N 0.456 120.960 120.400 0.173 0.000 2.177 185 D HA 0.302 4.943 4.640 0.001 0.000 0.247 185 D C -0.337 175.949 176.300 -0.024 0.000 1.063 185 D CA -0.506 53.465 54.000 -0.047 0.000 0.867 185 D CB 0.735 41.413 40.800 -0.203 0.000 1.168 185 D HN 0.329 nan 8.370 nan 0.000 0.445 186 Y N -0.928 119.240 120.300 -0.220 0.000 2.965 186 Y HA 0.737 5.287 4.550 0.001 0.000 0.310 186 Y C -1.345 174.315 175.900 -0.401 0.000 1.480 186 Y CA -1.770 56.227 58.100 -0.172 0.000 1.094 186 Y CB 1.014 39.476 38.460 0.003 0.000 1.377 186 Y HN 0.284 nan 8.280 nan 0.000 0.514 187 F N 0.163 120.273 119.950 0.265 0.000 2.551 187 F HA 0.414 4.942 4.527 0.001 0.000 0.316 187 F C -0.272 175.697 175.800 0.282 0.000 1.089 187 F CA -1.003 57.122 58.000 0.209 0.000 0.915 187 F CB 2.124 41.255 39.000 0.218 0.000 1.186 187 F HN 0.376 nan 8.300 nan 0.000 0.456 188 E N 2.705 123.166 120.200 0.435 0.000 2.115 188 E HA 0.108 4.458 4.350 0.001 0.000 0.282 188 E C -0.921 175.839 176.600 0.266 0.000 0.987 188 E CA -0.270 56.319 56.400 0.315 0.000 0.797 188 E CB 1.365 31.221 29.700 0.260 0.000 1.086 188 E HN 0.736 nan 8.360 nan 0.000 0.397 189 E N 4.520 124.804 120.200 0.139 0.000 2.249 189 E HA 0.315 4.666 4.350 0.001 0.000 0.280 189 E C -0.523 175.916 176.600 -0.268 0.000 1.016 189 E CA -0.333 56.005 56.400 -0.105 0.000 0.830 189 E CB 0.826 30.506 29.700 -0.033 0.000 1.081 189 E HN 0.384 nan 8.360 nan 0.000 0.395 190 R N 1.833 121.966 120.500 -0.613 0.000 2.869 190 R HA 0.566 4.906 4.340 0.001 0.000 0.263 190 R C -1.347 174.452 176.300 -0.835 0.000 1.066 190 R CA -0.990 54.681 56.100 -0.715 0.000 0.960 190 R CB 2.094 31.865 30.300 -0.882 0.000 1.221 190 R HN 0.293 nan 8.270 nan 0.000 0.474 191 V N 1.202 120.795 119.914 -0.535 0.000 2.604 191 V HA 0.328 4.449 4.120 0.001 0.000 0.305 191 V C 0.217 176.228 176.094 -0.138 0.000 1.043 191 V CA -0.760 61.350 62.300 -0.317 0.000 0.888 191 V CB 1.700 33.407 31.823 -0.194 0.000 0.995 191 V HN 0.976 nan 8.190 nan 0.000 0.429 192 S N 4.409 120.035 115.700 -0.123 0.000 2.655 192 S HA 0.432 4.902 4.470 0.001 0.000 0.265 192 S C -1.749 172.650 174.600 -0.335 0.000 1.240 192 S CA -0.995 57.056 58.200 -0.248 0.000 0.986 192 S CB 1.143 63.852 63.200 -0.818 0.000 0.985 192 S HN 0.520 nan 8.310 nan 0.000 0.562 193 P HA -0.012 nan 4.420 nan 0.000 0.216 193 P C 0.732 177.993 177.300 -0.065 0.000 1.150 193 P CA 0.976 64.007 63.100 -0.116 0.000 0.837 193 P CB -0.204 31.489 31.700 -0.012 0.000 0.786 194 F N -2.718 117.243 119.950 0.017 0.000 2.696 194 F HA 0.563 5.091 4.527 0.001 0.000 0.296 194 F C 1.325 177.130 175.800 0.009 0.000 1.181 194 F CA -0.397 57.608 58.000 0.008 0.000 1.411 194 F CB -1.273 37.727 39.000 0.001 0.000 1.014 194 F HN -0.026 nan 8.300 nan 0.000 0.512 195 G N 0.262 109.023 108.800 -0.064 0.000 2.166 195 G HA2 -0.370 3.590 3.960 0.001 0.000 0.260 195 G HA3 -0.370 3.590 3.960 0.001 0.000 0.260 195 G C 0.070 174.944 174.900 -0.043 0.000 0.986 195 G CA 0.517 45.593 45.100 -0.040 0.000 0.683 195 G HN 0.671 nan 8.290 nan 0.000 0.527 196 E N 0.820 120.948 120.200 -0.120 0.000 2.197 196 E HA 0.471 4.821 4.350 0.001 0.000 0.281 196 E C 0.914 177.449 176.600 -0.109 0.000 0.995 196 E CA -0.936 55.453 56.400 -0.018 0.000 0.808 196 E CB 0.471 30.311 29.700 0.233 0.000 1.093 196 E HN 0.474 nan 8.360 nan 0.000 0.394 197 K N 3.229 123.562 120.400 -0.112 0.000 2.202 197 K HA 0.185 4.506 4.320 0.001 0.000 0.264 197 K C -0.788 175.630 176.600 -0.303 0.000 1.010 197 K CA -0.393 55.726 56.287 -0.279 0.000 0.940 197 K CB 0.540 32.854 32.500 -0.310 0.000 0.983 197 K HN 0.467 nan 8.250 nan 0.000 0.475 198 Y N -1.475 118.463 120.300 -0.604 0.000 2.615 198 Y HA 0.553 5.103 4.550 0.001 0.000 0.341 198 Y C -1.693 173.699 175.900 -0.847 0.000 1.089 198 Y CA -1.639 56.101 58.100 -0.600 0.000 1.049 198 Y CB 1.037 39.280 38.460 -0.362 0.000 1.296 198 Y HN 0.478 nan 8.280 nan 0.000 0.470 199 Y N 0.086 120.404 120.300 0.030 0.000 2.409 199 Y HA 0.457 5.008 4.550 0.001 0.000 0.343 199 Y C -1.295 174.685 175.900 0.133 0.000 0.973 199 Y CA -1.536 56.593 58.100 0.050 0.000 1.064 199 Y CB 1.600 40.001 38.460 -0.097 0.000 1.207 199 Y HN 0.733 nan 8.280 nan 0.000 0.452 200 W N 4.615 126.157 121.300 0.403 0.000 2.376 200 W HA 0.543 5.203 4.660 0.001 0.000 0.312 200 W C -0.129 176.513 176.519 0.205 0.000 1.060 200 W CA -0.833 56.669 57.345 0.262 0.000 1.221 200 W CB 1.477 31.023 29.460 0.143 0.000 1.281 200 W HN 0.370 nan 8.180 nan 0.000 0.456 201 M N 5.494 125.316 119.600 0.370 0.000 2.200 201 M HA 0.376 4.856 4.480 0.001 0.000 0.355 201 M C -0.606 175.510 176.300 -0.306 0.000 1.283 201 M CA 0.977 56.138 55.300 -0.231 0.000 1.124 201 M CB 0.416 32.879 32.600 -0.228 0.000 1.625 201 M HN 0.511 nan 8.290 nan 0.000 0.463 202 M N 2.608 121.852 119.600 -0.594 0.000 2.744 202 M HA 0.855 5.336 4.480 0.001 0.000 0.283 202 M C -0.342 175.461 176.300 -0.828 0.000 1.275 202 M CA -0.886 54.024 55.300 -0.651 0.000 0.796 202 M CB 2.809 34.990 32.600 -0.698 0.000 1.739 202 M HN 0.792 nan 8.290 nan 0.000 0.454 203 G N 0.304 108.733 108.800 -0.619 0.000 2.355 203 G HA2 0.484 4.445 3.960 0.001 0.000 0.296 203 G HA3 0.484 4.445 3.960 0.001 0.000 0.296 203 G C -2.372 172.687 174.900 0.265 0.000 1.507 203 G CA -0.741 44.233 45.100 -0.210 0.000 0.823 203 G HN 0.480 nan 8.290 nan 0.000 0.569 204 E N 0.007 120.463 120.200 0.428 0.000 2.222 204 E HA 0.504 4.855 4.350 0.001 0.000 0.267 204 E C -0.124 176.540 176.600 0.106 0.000 0.884 204 E CA -0.926 55.657 56.400 0.305 0.000 0.764 204 E CB 2.754 32.566 29.700 0.186 0.000 1.169 204 E HN 0.552 nan 8.360 nan 0.000 0.413 205 V N 3.223 122.904 119.914 -0.388 0.000 2.843 205 V HA 0.156 4.277 4.120 0.001 0.000 0.305 205 V C -0.106 175.700 176.094 -0.480 0.000 1.065 205 V CA 0.109 61.845 62.300 -0.940 0.000 1.116 205 V CB 0.292 31.466 31.823 -1.083 0.000 0.968 205 V HN 0.541 nan 8.190 nan 0.000 0.487 206 I N 5.884 126.162 120.570 -0.487 0.000 2.411 206 I HA 0.442 4.613 4.170 0.001 0.000 0.284 206 I C -0.324 175.596 176.117 -0.329 0.000 1.012 206 I CA -0.231 60.900 61.300 -0.282 0.000 1.119 206 I CB 1.422 39.328 38.000 -0.156 0.000 1.261 206 I HN 0.623 nan 8.210 nan 0.000 0.448 207 E N 5.881 125.898 120.200 -0.305 0.000 2.256 207 E HA 0.165 4.516 4.350 0.001 0.000 0.243 207 E C -0.901 175.655 176.600 -0.074 0.000 0.925 207 E CA -0.238 55.943 56.400 -0.364 0.000 0.748 207 E CB 0.970 30.306 29.700 -0.607 0.000 1.206 207 E HN 0.575 nan 8.360 nan 0.000 0.428 208 D N 1.126 121.535 120.400 0.015 0.000 2.620 208 D HA 0.015 4.656 4.640 0.001 0.000 0.260 208 D C -0.222 176.131 176.300 0.088 0.000 1.367 208 D CA -0.400 53.629 54.000 0.049 0.000 0.805 208 D CB 0.260 41.067 40.800 0.011 0.000 1.096 208 D HN 0.096 nan 8.370 nan 0.000 0.488 209 D N 0.856 121.360 120.400 0.172 0.000 2.348 209 D HA 0.065 4.706 4.640 0.001 0.000 0.253 209 D C 0.101 176.429 176.300 0.047 0.000 1.161 209 D CA 0.026 54.090 54.000 0.107 0.000 0.876 209 D CB 1.509 42.378 40.800 0.115 0.000 1.160 209 D HN -0.017 nan 8.370 nan 0.000 0.459 210 D N 1.769 122.180 120.400 0.019 0.000 2.289 210 D HA -0.001 4.640 4.640 0.001 0.000 0.207 210 D C 0.400 176.686 176.300 -0.024 0.000 0.966 210 D CA 0.354 54.355 54.000 0.001 0.000 0.868 210 D CB 0.293 41.095 40.800 0.004 0.000 0.943 210 D HN 0.186 nan 8.370 nan 0.000 0.514 211 R N 0.849 121.328 120.500 -0.034 0.000 2.623 211 R HA 0.058 4.399 4.340 0.001 0.000 0.271 211 R C 0.499 176.745 176.300 -0.090 0.000 1.043 211 R CA 0.136 56.205 56.100 -0.051 0.000 1.083 211 R CB 0.546 30.819 30.300 -0.044 0.000 0.974 211 R HN 0.003 nan 8.270 nan 0.000 0.436 212 D N 0.650 121.003 120.400 -0.080 0.000 2.305 212 D HA -0.096 4.544 4.640 0.001 0.000 0.206 212 D C 0.281 176.510 176.300 -0.118 0.000 0.974 212 D CA 0.687 54.627 54.000 -0.100 0.000 0.871 212 D CB 0.296 41.053 40.800 -0.073 0.000 0.947 212 D HN 0.567 nan 8.370 nan 0.000 0.516 213 D N 0.482 120.826 120.400 -0.094 0.000 2.587 213 D HA 0.007 4.647 4.640 0.001 0.000 0.233 213 D C 0.481 176.725 176.300 -0.092 0.000 1.213 213 D CA -0.389 53.562 54.000 -0.081 0.000 0.827 213 D CB -0.427 40.351 40.800 -0.036 0.000 1.006 213 D HN 0.116 nan 8.370 nan 0.000 0.490 214 V N -1.701 118.115 119.914 -0.162 0.000 2.863 214 V HA 0.285 4.406 4.120 0.001 0.000 0.307 214 V C 1.276 177.254 176.094 -0.193 0.000 1.061 214 V CA -0.501 61.694 62.300 -0.176 0.000 1.024 214 V CB 1.274 32.946 31.823 -0.252 0.000 1.049 214 V HN -0.048 nan 8.190 nan 0.000 0.471 215 D N 2.234 122.573 120.400 -0.103 0.000 2.126 215 D HA -0.329 4.311 4.640 0.001 0.000 0.190 215 D C 1.685 177.967 176.300 -0.029 0.000 1.001 215 D CA 2.614 56.585 54.000 -0.048 0.000 0.841 215 D CB -0.982 39.826 40.800 0.012 0.000 0.949 215 D HN 0.917 nan 8.370 nan 0.000 0.446 216 Y N 0.435 120.717 120.300 -0.031 0.000 2.293 216 Y HA 0.103 4.654 4.550 0.002 0.000 0.291 216 Y C 1.980 177.863 175.900 -0.028 0.000 1.137 216 Y CA 0.871 58.950 58.100 -0.035 0.000 1.202 216 Y CB -0.515 37.916 38.460 -0.049 0.000 0.990 216 Y HN -0.132 nan 8.280 nan 0.000 0.537 217 K N 0.853 121.009 120.400 -0.408 0.000 2.057 217 K HA -0.061 4.259 4.320 0.001 0.000 0.206 217 K C 2.511 179.055 176.600 -0.092 0.000 1.050 217 K CA 1.130 57.273 56.287 -0.241 0.000 0.935 217 K CB -0.356 31.925 32.500 -0.364 0.000 0.715 217 K HN 0.465 nan 8.250 nan 0.000 0.439 218 A N 1.060 123.823 122.820 -0.095 0.000 1.902 218 A HA -0.123 4.198 4.320 0.001 0.000 0.217 218 A C 2.364 179.985 177.584 0.061 0.000 1.181 218 A CA 1.414 53.433 52.037 -0.030 0.000 0.623 218 A CB -0.657 18.323 19.000 -0.033 0.000 0.818 218 A HN 0.067 nan 8.150 nan 0.000 0.443 219 V N 0.142 120.078 119.914 0.037 0.000 2.407 219 V HA -0.238 3.883 4.120 0.001 0.000 0.248 219 V C 2.629 178.760 176.094 0.061 0.000 1.055 219 V CA 2.142 64.467 62.300 0.041 0.000 1.049 219 V CB -0.834 31.006 31.823 0.029 0.000 0.662 219 V HN 0.641 nan 8.190 nan 0.000 0.455 220 R N 0.362 120.907 120.500 0.074 0.000 2.127 220 R HA -0.185 4.155 4.340 0.001 0.000 0.238 220 R C 1.847 178.192 176.300 0.075 0.000 1.134 220 R CA 1.738 57.883 56.100 0.075 0.000 0.975 220 R CB -0.115 30.242 30.300 0.096 0.000 0.865 220 R HN 0.607 nan 8.270 nan 0.000 0.447 221 E N -1.110 119.151 120.200 0.102 0.000 2.476 221 E HA 0.067 4.417 4.350 0.001 0.000 0.191 221 E C 0.491 177.265 176.600 0.290 0.000 1.064 221 E CA 0.355 56.855 56.400 0.167 0.000 0.866 221 E CB 0.480 30.246 29.700 0.111 0.000 0.952 221 E HN 0.635 nan 8.360 nan 0.000 0.492 222 G N 0.975 109.870 108.800 0.158 0.000 2.136 222 G HA2 -0.286 3.675 3.960 0.001 0.000 0.242 222 G HA3 -0.286 3.675 3.960 0.001 0.000 0.242 222 G C -0.451 174.389 174.900 -0.100 0.000 0.989 222 G CA -0.069 45.044 45.100 0.021 0.000 0.682 222 G HN 0.222 nan 8.290 nan 0.000 0.522 223 Y N -0.564 119.712 120.300 -0.039 0.000 2.377 223 Y HA 0.551 5.102 4.550 0.002 0.000 0.339 223 Y C 0.890 176.731 175.900 -0.099 0.000 1.011 223 Y CA -1.109 56.966 58.100 -0.042 0.000 1.093 223 Y CB 1.879 40.322 38.460 -0.027 0.000 1.201 223 Y HN 0.080 nan 8.280 nan 0.000 0.455 224 V N 2.752 122.633 119.914 -0.055 0.000 2.599 224 V HA 0.011 4.132 4.120 0.001 0.000 0.300 224 V C 0.399 176.384 176.094 -0.182 0.000 1.034 224 V CA 0.047 62.184 62.300 -0.272 0.000 1.115 224 V CB 0.939 32.366 31.823 -0.660 0.000 0.934 224 V HN 0.802 nan 8.190 nan 0.000 0.485 225 S N 6.179 121.763 115.700 -0.193 0.000 2.438 225 S HA 0.620 5.091 4.470 0.001 0.000 0.293 225 S C -0.568 173.918 174.600 -0.190 0.000 1.141 225 S CA -0.643 57.474 58.200 -0.137 0.000 1.080 225 S CB 0.066 63.218 63.200 -0.080 0.000 0.978 225 S HN 0.523 nan 8.310 nan 0.000 0.479 226 I N 5.036 125.502 120.570 -0.172 0.000 2.437 226 I HA 0.254 4.425 4.170 0.001 0.000 0.279 226 I C -0.387 175.742 176.117 0.019 0.000 1.028 226 I CA -0.418 60.783 61.300 -0.165 0.000 1.142 226 I CB 1.870 39.682 38.000 -0.314 0.000 1.266 226 I HN 0.457 nan 8.210 nan 0.000 0.461 227 T N 7.115 121.671 114.554 0.002 0.000 2.758 227 T HA 0.372 4.722 4.350 0.001 0.000 0.285 227 T C -2.548 172.176 174.700 0.040 0.000 0.981 227 T CA -1.451 60.674 62.100 0.042 0.000 0.965 227 T CB 1.382 70.261 68.868 0.020 0.000 0.927 227 T HN 0.315 nan 8.240 nan 0.000 0.448 228 P HA 0.447 nan 4.420 nan 0.000 0.287 228 P C -0.711 176.584 177.300 -0.008 0.000 1.294 228 P CA -0.520 62.596 63.100 0.027 0.000 0.776 228 P CB 0.520 32.227 31.700 0.012 0.000 0.889 229 I N 1.430 122.017 120.570 0.028 0.000 2.934 229 I HA 0.685 4.856 4.170 0.001 0.000 0.306 229 I C -0.531 175.688 176.117 0.169 0.000 1.110 229 I CA -1.232 60.101 61.300 0.055 0.000 1.019 229 I CB 2.576 40.632 38.000 0.093 0.000 1.227 229 I HN 0.466 nan 8.210 nan 0.000 0.434 230 H N 1.286 120.456 119.070 0.166 0.000 2.946 230 H HA 0.548 5.102 4.556 -0.002 0.000 0.365 230 H C -2.755 172.641 175.328 0.113 0.000 1.197 230 H CA -2.323 53.857 56.048 0.221 0.000 1.131 230 H CB 1.889 31.904 29.762 0.421 0.000 1.849 230 H HN 0.405 nan 8.280 nan 0.000 0.555 231 P HA 0.155 nan 4.420 nan 0.000 0.225 231 P C -1.286 175.496 177.300 -0.862 0.000 1.768 231 P CA 0.105 62.963 63.100 -0.405 0.000 0.943 231 P CB -1.125 30.302 31.700 -0.455 0.000 1.936 232 F N 0.248 120.031 119.950 -0.279 0.000 2.539 232 F HA 0.312 4.844 4.527 0.009 0.000 0.328 232 F C 1.143 176.855 175.800 -0.146 0.000 1.148 232 F CA -0.718 57.090 58.000 -0.318 0.000 0.940 232 F CB 2.056 40.694 39.000 -0.604 0.000 1.194 232 F HN -0.193 nan 8.300 nan 0.000 0.438 233 L N 1.582 122.828 121.223 0.038 0.000 2.667 233 L HA 0.183 4.524 4.340 0.001 0.000 0.232 233 L C 0.446 177.347 176.870 0.052 0.000 1.138 233 L CA 0.113 54.982 54.840 0.047 0.000 0.921 233 L CB -0.123 41.943 42.059 0.012 0.000 1.180 233 L HN 0.533 nan 8.230 nan 0.000 0.487 234 T N 1.361 115.951 114.554 0.060 0.000 2.928 234 T HA -0.046 4.305 4.350 0.001 0.000 0.305 234 T C 0.559 175.286 174.700 0.046 0.000 1.035 234 T CA 0.175 62.301 62.100 0.043 0.000 1.145 234 T CB 0.404 69.293 68.868 0.036 0.000 0.963 234 T HN 0.090 nan 8.240 nan 0.000 0.545 235 N N 2.471 121.192 118.700 0.035 0.000 2.645 235 N HA 0.100 4.840 4.740 0.001 0.000 0.233 235 N C 0.798 176.325 175.510 0.029 0.000 1.058 235 N CA -0.289 52.782 53.050 0.036 0.000 0.942 235 N CB 0.858 39.364 38.487 0.032 0.000 1.210 235 N HN 0.470 nan 8.380 nan 0.000 0.512 236 E N 1.663 121.881 120.200 0.029 0.000 2.038 236 E HA -0.245 4.106 4.350 0.001 0.000 0.195 236 E C 1.491 178.104 176.600 0.021 0.000 1.000 236 E CA 1.477 57.890 56.400 0.021 0.000 0.803 236 E CB -0.005 29.706 29.700 0.019 0.000 0.750 236 E HN 0.697 nan 8.360 nan 0.000 0.448 237 Q N -0.269 119.546 119.800 0.024 0.000 2.062 237 Q HA -0.274 4.067 4.340 0.001 0.000 0.209 237 Q C 2.345 178.361 176.000 0.025 0.000 0.996 237 Q CA 2.057 57.873 55.803 0.023 0.000 0.859 237 Q CB -0.435 28.318 28.738 0.024 0.000 0.920 237 Q HN 0.474 nan 8.270 nan 0.000 0.415 238 C N 0.094 119.410 119.300 0.027 0.000 2.446 238 C HA -0.081 4.380 4.460 0.001 0.000 0.277 238 C C 2.623 177.631 174.990 0.029 0.000 1.275 238 C CA 0.627 59.662 59.018 0.029 0.000 1.727 238 C CB -1.279 26.477 27.740 0.027 0.000 2.010 238 C HN 0.704 nan 8.230 nan 0.000 0.486 239 L N 0.726 121.963 121.223 0.023 0.000 2.012 239 L HA -0.198 4.142 4.340 0.001 0.000 0.210 239 L C 2.740 179.626 176.870 0.027 0.000 1.073 239 L CA 2.213 57.065 54.840 0.020 0.000 0.748 239 L CB -0.730 41.337 42.059 0.014 0.000 0.891 239 L HN 0.417 nan 8.230 nan 0.000 0.431 240 K N 0.037 120.452 120.400 0.025 0.000 2.103 240 K HA -0.290 4.031 4.320 0.001 0.000 0.207 240 K C 2.215 178.836 176.600 0.036 0.000 1.048 240 K CA 1.960 58.263 56.287 0.026 0.000 0.930 240 K CB -0.026 32.486 32.500 0.021 0.000 0.716 240 K HN 0.214 nan 8.250 nan 0.000 0.444 241 K N 0.180 120.604 120.400 0.040 0.000 2.103 241 K HA -0.075 4.246 4.320 0.001 0.000 0.204 241 K C 1.909 178.558 176.600 0.081 0.000 1.052 241 K CA 0.664 56.981 56.287 0.049 0.000 0.945 241 K CB 0.103 32.630 32.500 0.044 0.000 0.722 241 K HN 0.056 nan 8.250 nan 0.000 0.443 242 L N 1.264 122.542 121.223 0.091 0.000 2.191 242 L HA -0.109 4.232 4.340 0.001 0.000 0.212 242 L C 2.297 179.280 176.870 0.189 0.000 1.103 242 L CA 1.554 56.483 54.840 0.148 0.000 0.769 242 L CB -0.815 41.282 42.059 0.063 0.000 0.908 242 L HN 0.276 nan 8.230 nan 0.000 0.438 243 R N 0.287 120.852 120.500 0.108 0.000 2.062 243 R HA -0.128 4.213 4.340 0.001 0.000 0.226 243 R C 1.859 178.214 176.300 0.091 0.000 1.125 243 R CA 1.066 57.225 56.100 0.097 0.000 0.966 243 R CB -0.179 30.153 30.300 0.054 0.000 0.861 243 R HN 0.498 nan 8.270 nan 0.000 0.433 244 E N 0.686 120.923 120.200 0.063 0.000 2.515 244 E HA -0.083 4.267 4.350 0.001 0.000 0.201 244 E C 0.979 177.592 176.600 0.021 0.000 1.071 244 E CA 0.686 57.107 56.400 0.036 0.000 0.880 244 E CB 0.215 29.929 29.700 0.024 0.000 0.828 244 E HN 0.120 nan 8.360 nan 0.000 0.540 245 V N -0.680 119.262 119.914 0.047 0.000 3.151 245 V HA 0.029 4.149 4.120 0.001 0.000 0.241 245 V C 0.824 176.809 176.094 -0.182 0.000 1.173 245 V CA 0.620 62.884 62.300 -0.060 0.000 1.154 245 V CB -0.188 31.609 31.823 -0.044 0.000 0.898 245 V HN 0.221 nan 8.190 nan 0.000 0.473 246 Y N 1.373 121.675 120.300 0.003 0.000 2.662 246 Y HA 0.259 4.808 4.550 -0.001 0.000 0.205 246 Y C 1.414 177.315 175.900 0.002 0.000 0.979 246 Y CA -0.365 57.736 58.100 0.002 0.000 1.320 246 Y CB -0.911 37.550 38.460 0.003 0.000 1.075 246 Y HN 0.351 nan 8.280 nan 0.000 0.472 247 D N 0.000 120.527 120.400 0.211 0.000 6.856 247 D HA 0.000 4.641 4.640 0.001 0.000 0.175 247 D CA 0.000 54.063 54.000 0.104 0.000 0.868 247 D CB 0.000 40.845 40.800 0.074 0.000 0.688 247 D HN 0.000 nan 8.370 nan 0.000 0.683