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 1jdv_1_D DATA FIRST_RESID 2 DATA SEQUENCE NPVHILAKKG EVAERVLVVG DPGRARLLST LLQNPKLTNE NRGFLVYTGK DATA SEQUENCE YNGETVSIAT HGIGGPSIAI VLEELAMLGA NVFIRYGTTG ALVPYINLGE DATA SEQUENCE YIIVTGASYN QGGLFYQYLR DNACVASTPD FELTNKLVTS FSKRNLKYYV DATA SEQUENCE GNVFSSDAFY AEDEEFVKKW SSRGNIAVEM ECATLFTLSK VKGWKSATVL DATA SEQUENCE VVSDNLAKXX XXXXXXELEK SVMDGAKAVL DTLTS 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.513 175.510 0.006 0.000 1.280 2 N CA 0.000 53.054 53.050 0.007 0.000 0.885 2 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 3 P HA 0.064 nan 4.420 nan 0.000 0.265 3 P C 0.392 177.682 177.300 -0.016 0.000 1.187 3 P CA -0.320 62.792 63.100 0.021 0.000 0.766 3 P CB 0.622 32.333 31.700 0.019 0.000 0.820 4 V N -1.577 118.304 119.914 -0.054 0.000 3.432 4 V HA 0.209 4.329 4.120 -0.000 0.000 0.298 4 V C 0.654 176.545 176.094 -0.338 0.000 1.464 4 V CA 0.537 62.718 62.300 -0.198 0.000 1.046 4 V CB -0.756 30.905 31.823 -0.270 0.000 0.887 4 V HN 0.498 nan 8.190 nan 0.000 0.441 5 H N 0.567 119.596 119.070 -0.068 0.000 2.373 5 H HA 0.508 5.064 4.556 -0.000 0.000 0.290 5 H C 0.678 175.959 175.328 -0.078 0.000 0.989 5 H CA 0.383 56.374 56.048 -0.094 0.000 1.250 5 H CB 0.490 30.112 29.762 -0.233 0.000 1.477 5 H HN 0.299 nan 8.280 nan 0.000 0.551 6 I N 2.999 123.588 120.570 0.032 0.000 2.291 6 I HA 0.073 4.243 4.170 -0.000 0.000 0.290 6 I C -0.146 175.975 176.117 0.006 0.000 1.050 6 I CA 0.029 61.333 61.300 0.006 0.000 1.245 6 I CB 1.117 39.098 38.000 -0.032 0.000 1.405 6 I HN 0.212 nan 8.210 nan 0.000 0.478 7 L N 6.640 127.868 121.223 0.008 0.000 2.805 7 L HA 0.350 4.690 4.340 -0.000 0.000 0.237 7 L C 1.070 177.936 176.870 -0.007 0.000 1.252 7 L CA -0.246 54.592 54.840 -0.003 0.000 1.064 7 L CB -0.541 41.515 42.059 -0.005 0.000 1.361 7 L HN 0.600 nan 8.230 nan 0.000 0.474 8 A N 0.546 123.362 122.820 -0.007 0.000 2.388 8 A HA 0.336 4.656 4.320 -0.000 0.000 0.257 8 A C 0.315 177.894 177.584 -0.008 0.000 1.095 8 A CA -0.332 51.699 52.037 -0.011 0.000 0.791 8 A CB 0.356 19.349 19.000 -0.012 0.000 1.029 8 A HN 0.307 nan 8.150 nan 0.000 0.489 9 K N 1.526 121.921 120.400 -0.008 0.000 2.326 9 K HA 0.107 4.427 4.320 -0.000 0.000 0.275 9 K C 0.099 176.696 176.600 -0.004 0.000 1.018 9 K CA -0.177 56.107 56.287 -0.005 0.000 0.962 9 K CB 0.737 33.234 32.500 -0.005 0.000 0.953 9 K HN 0.660 nan 8.250 nan 0.000 0.475 10 K N 0.921 121.319 120.400 -0.003 0.000 2.447 10 K HA -0.045 4.275 4.320 -0.000 0.000 0.281 10 K C 0.676 177.274 176.600 -0.003 0.000 1.031 10 K CA 1.049 57.334 56.287 -0.002 0.000 1.019 10 K CB 0.190 32.690 32.500 0.001 0.000 0.918 10 K HN 0.872 nan 8.250 nan 0.000 0.476 11 G N 3.473 112.270 108.800 -0.005 0.000 2.231 11 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.206 11 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.206 11 G C 0.439 175.336 174.900 -0.005 0.000 0.996 11 G CA 0.039 45.136 45.100 -0.005 0.000 0.645 11 G HN 0.725 nan 8.290 nan 0.000 0.498 12 E N -0.348 119.849 120.200 -0.005 0.000 2.481 12 E HA 0.356 4.706 4.350 -0.000 0.000 0.198 12 E C 0.072 176.670 176.600 -0.003 0.000 1.027 12 E CA 0.151 56.549 56.400 -0.003 0.000 0.900 12 E CB 1.245 30.942 29.700 -0.004 0.000 0.993 12 E HN 0.291 nan 8.360 nan 0.000 0.482 13 V N 1.584 121.493 119.914 -0.009 0.000 2.495 13 V HA 0.453 4.573 4.120 -0.000 0.000 0.298 13 V C 0.169 176.246 176.094 -0.029 0.000 1.031 13 V CA -0.790 61.502 62.300 -0.014 0.000 0.871 13 V CB 1.447 33.261 31.823 -0.015 0.000 0.988 13 V HN 0.139 nan 8.190 nan 0.000 0.432 14 A N 3.274 126.074 122.820 -0.034 0.000 2.296 14 A HA 0.416 4.736 4.320 -0.000 0.000 0.264 14 A C 0.990 178.513 177.584 -0.102 0.000 1.097 14 A CA -0.134 51.872 52.037 -0.052 0.000 0.811 14 A CB 0.242 19.219 19.000 -0.039 0.000 1.072 14 A HN 0.923 nan 8.150 nan 0.000 0.495 15 E N -0.223 119.912 120.200 -0.108 0.000 2.208 15 E HA -0.076 4.274 4.350 -0.000 0.000 0.193 15 E C 0.054 176.508 176.600 -0.243 0.000 0.988 15 E CA 0.700 57.004 56.400 -0.161 0.000 0.828 15 E CB 0.064 29.698 29.700 -0.110 0.000 0.763 15 E HN 0.519 nan 8.360 nan 0.000 0.478 16 R N 0.892 121.285 120.500 -0.178 0.000 2.294 16 R HA 0.396 4.736 4.340 -0.000 0.000 0.319 16 R C -1.044 175.160 176.300 -0.159 0.000 0.984 16 R CA -0.367 55.622 56.100 -0.185 0.000 0.861 16 R CB 1.942 32.179 30.300 -0.105 0.000 1.104 16 R HN -0.153 nan 8.270 nan 0.000 0.451 17 V N 4.400 124.203 119.914 -0.186 0.000 2.709 17 V HA 0.340 4.460 4.120 -0.000 0.000 0.308 17 V C -0.575 175.553 176.094 0.057 0.000 1.062 17 V CA -0.915 61.359 62.300 -0.044 0.000 0.901 17 V CB 2.255 34.092 31.823 0.023 0.000 1.003 17 V HN 0.636 nan 8.190 nan 0.000 0.425 18 L N 6.005 127.269 121.223 0.069 0.000 2.265 18 L HA 0.725 5.065 4.340 -0.000 0.000 0.289 18 L C -0.423 176.540 176.870 0.155 0.000 1.033 18 L CA -0.571 54.324 54.840 0.092 0.000 0.814 18 L CB 1.372 43.447 42.059 0.026 0.000 1.203 18 L HN 0.691 nan 8.230 nan 0.000 0.423 19 V N 4.386 124.425 119.914 0.209 0.000 2.435 19 V HA 0.759 4.879 4.120 -0.000 0.000 0.290 19 V C -0.293 175.945 176.094 0.240 0.000 1.030 19 V CA -0.518 61.926 62.300 0.240 0.000 0.881 19 V CB 1.417 33.410 31.823 0.284 0.000 0.983 19 V HN 0.549 nan 8.190 nan 0.000 0.445 20 V N 1.866 121.830 119.914 0.084 0.000 2.823 20 V HA 0.889 5.009 4.120 -0.000 0.000 0.312 20 V C 0.965 176.714 176.094 -0.574 0.000 1.072 20 V CA 0.261 62.502 62.300 -0.098 0.000 0.937 20 V CB 1.440 33.256 31.823 -0.012 0.000 1.013 20 V HN 0.996 nan 8.190 nan 0.000 0.430 21 G N 1.267 109.649 108.800 -0.695 0.000 2.403 21 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.216 21 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.216 21 G C 0.387 175.084 174.900 -0.338 0.000 1.154 21 G CA 0.904 45.554 45.100 -0.750 0.000 0.784 21 G HN 0.845 nan 8.290 nan 0.000 0.538 22 D N 0.124 120.393 120.400 -0.217 0.000 2.280 22 D HA 0.308 4.948 4.640 -0.000 0.000 0.243 22 D C -1.420 174.819 176.300 -0.103 0.000 1.129 22 D CA -2.481 51.434 54.000 -0.142 0.000 0.848 22 D CB 1.889 42.626 40.800 -0.106 0.000 1.107 22 D HN -0.065 nan 8.370 nan 0.000 0.471 23 P HA -0.053 nan 4.420 nan 0.000 0.216 23 P C 1.276 178.578 177.300 0.003 0.000 1.150 23 P CA 1.085 64.156 63.100 -0.048 0.000 0.837 23 P CB 0.243 31.891 31.700 -0.086 0.000 0.786 24 G N -0.340 108.446 108.800 -0.023 0.000 2.408 24 G HA2 -0.255 3.704 3.960 -0.000 0.000 0.217 24 G HA3 -0.255 3.704 3.960 -0.000 0.000 0.217 24 G C 1.755 176.650 174.900 -0.009 0.000 1.150 24 G CA 0.427 45.521 45.100 -0.011 0.000 0.776 24 G HN 0.223 nan 8.290 nan 0.000 0.542 25 R N 0.354 120.843 120.500 -0.018 0.000 2.090 25 R HA 0.117 4.457 4.340 -0.000 0.000 0.228 25 R C 2.867 179.173 176.300 0.009 0.000 1.110 25 R CA 1.165 57.260 56.100 -0.008 0.000 0.973 25 R CB -0.279 30.008 30.300 -0.021 0.000 0.869 25 R HN 0.278 nan 8.270 nan 0.000 0.440 26 A N 1.128 123.968 122.820 0.034 0.000 1.908 26 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 26 A C 2.165 179.735 177.584 -0.024 0.000 1.181 26 A CA 1.605 53.694 52.037 0.085 0.000 0.627 26 A CB -0.548 18.568 19.000 0.194 0.000 0.818 26 A HN 0.374 nan 8.150 nan 0.000 0.445 27 R N -0.891 119.606 120.500 -0.004 0.000 2.075 27 R HA -0.111 4.229 4.340 -0.000 0.000 0.232 27 R C 2.058 178.226 176.300 -0.221 0.000 1.126 27 R CA 1.610 57.591 56.100 -0.198 0.000 0.963 27 R CB -0.403 29.906 30.300 0.014 0.000 0.858 27 R HN 0.439 nan 8.270 nan 0.000 0.435 28 L N 0.927 122.091 121.223 -0.098 0.000 2.046 28 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 28 L C 1.785 178.610 176.870 -0.076 0.000 1.077 28 L CA 1.720 56.518 54.840 -0.070 0.000 0.747 28 L CB -0.365 41.679 42.059 -0.024 0.000 0.896 28 L HN 0.253 nan 8.230 nan 0.000 0.432 29 L N -0.446 120.739 121.223 -0.064 0.000 2.376 29 L HA -0.073 4.267 4.340 -0.000 0.000 0.219 29 L C 2.500 179.308 176.870 -0.103 0.000 1.133 29 L CA 0.935 55.748 54.840 -0.046 0.000 0.816 29 L CB -0.678 41.388 42.059 0.012 0.000 0.933 29 L HN 0.495 nan 8.230 nan 0.000 0.449 30 S N -1.203 114.361 115.700 -0.227 0.000 2.447 30 S HA -0.154 4.316 4.470 -0.000 0.000 0.233 30 S C 1.946 176.446 174.600 -0.167 0.000 1.006 30 S CA 1.219 59.247 58.200 -0.287 0.000 0.957 30 S CB -0.832 61.896 63.200 -0.787 0.000 0.773 30 S HN 0.558 nan 8.310 nan 0.000 0.507 31 T N 0.036 114.509 114.554 -0.135 0.000 3.155 31 T HA 0.210 4.560 4.350 -0.000 0.000 0.264 31 T C 1.384 176.073 174.700 -0.018 0.000 1.160 31 T CA 0.477 62.536 62.100 -0.069 0.000 1.075 31 T CB -0.604 68.231 68.868 -0.055 0.000 0.921 31 T HN 0.451 nan 8.240 nan 0.000 0.533 32 L N -0.278 120.944 121.223 -0.002 0.000 2.585 32 L HA 0.416 4.756 4.340 -0.000 0.000 0.226 32 L C 0.712 177.670 176.870 0.146 0.000 1.113 32 L CA -0.048 54.833 54.840 0.068 0.000 0.876 32 L CB -0.082 42.009 42.059 0.054 0.000 1.072 32 L HN 0.257 nan 8.230 nan 0.000 0.468 33 L N -0.208 121.067 121.223 0.087 0.000 2.399 33 L HA 0.276 4.616 4.340 -0.000 0.000 0.265 33 L C 0.044 176.955 176.870 0.069 0.000 1.089 33 L CA -0.505 54.409 54.840 0.122 0.000 0.802 33 L CB 0.865 42.970 42.059 0.076 0.000 1.180 33 L HN 0.061 nan 8.230 nan 0.000 0.454 34 Q N 1.441 121.278 119.800 0.062 0.000 2.279 34 Q HA 0.139 4.479 4.340 -0.000 0.000 0.256 34 Q C -0.154 175.864 176.000 0.030 0.000 0.937 34 Q CA -0.220 55.598 55.803 0.024 0.000 0.933 34 Q CB 0.740 29.479 28.738 0.001 0.000 1.189 34 Q HN 0.554 nan 8.270 nan 0.000 0.417 35 N N 2.009 120.723 118.700 0.023 0.000 2.696 35 N HA -0.136 4.604 4.740 -0.000 0.000 0.256 35 N C -2.478 173.060 175.510 0.047 0.000 1.031 35 N CA -0.673 52.394 53.050 0.029 0.000 0.730 35 N CB -0.125 38.375 38.487 0.023 0.000 0.894 35 N HN 0.333 nan 8.380 nan 0.000 0.544 36 P HA 0.154 nan 4.420 nan 0.000 0.271 36 P C -0.677 176.704 177.300 0.135 0.000 1.216 36 P CA 0.360 63.517 63.100 0.096 0.000 0.771 36 P CB 0.710 32.443 31.700 0.056 0.000 0.864 37 K N 2.425 122.922 120.400 0.162 0.000 2.378 37 K HA 0.385 4.705 4.320 -0.000 0.000 0.252 37 K C -0.864 175.808 176.600 0.122 0.000 0.931 37 K CA -1.074 55.289 56.287 0.126 0.000 0.794 37 K CB 2.013 34.551 32.500 0.064 0.000 1.181 37 K HN 0.302 nan 8.250 nan 0.000 0.425 38 L N 3.417 124.666 121.223 0.044 0.000 2.342 38 L HA 0.128 4.468 4.340 -0.000 0.000 0.285 38 L C 1.024 177.809 176.870 -0.142 0.000 1.095 38 L CA 0.580 55.295 54.840 -0.209 0.000 0.843 38 L CB 0.262 42.196 42.059 -0.208 0.000 1.201 38 L HN 0.791 nan 8.230 nan 0.000 0.445 39 T N 0.723 115.188 114.554 -0.149 0.000 3.107 39 T HA 0.261 4.611 4.350 -0.000 0.000 0.249 39 T C 0.536 175.189 174.700 -0.078 0.000 1.096 39 T CA 0.096 62.149 62.100 -0.079 0.000 1.012 39 T CB -0.446 68.397 68.868 -0.041 0.000 0.977 39 T HN 0.569 nan 8.240 nan 0.000 0.527 40 N N 0.557 119.185 118.700 -0.120 0.000 2.928 40 N HA 0.205 4.945 4.740 -0.000 0.000 0.247 40 N C -0.496 174.963 175.510 -0.084 0.000 1.141 40 N CA -0.513 52.495 53.050 -0.069 0.000 0.977 40 N CB 1.437 39.910 38.487 -0.023 0.000 1.663 40 N HN 0.278 nan 8.380 nan 0.000 0.509 41 E N 0.947 121.126 120.200 -0.034 0.000 2.712 41 E HA 0.149 4.499 4.350 -0.000 0.000 0.221 41 E C -0.684 175.933 176.600 0.028 0.000 0.943 41 E CA -0.461 55.925 56.400 -0.024 0.000 1.259 41 E CB -0.070 29.603 29.700 -0.045 0.000 1.167 41 E HN 0.431 nan 8.360 nan 0.000 0.569 42 N N 2.187 120.922 118.700 0.057 0.000 2.412 42 N HA -0.022 4.718 4.740 -0.000 0.000 0.258 42 N C -0.078 175.545 175.510 0.189 0.000 1.236 42 N CA 0.580 53.683 53.050 0.088 0.000 0.882 42 N CB 0.261 38.790 38.487 0.071 0.000 1.066 42 N HN 0.259 nan 8.380 nan 0.000 0.465 43 R N 2.178 122.766 120.500 0.148 0.000 3.953 43 R HA -0.223 4.117 4.340 -0.000 0.000 0.340 43 R C 0.909 177.213 176.300 0.007 0.000 1.195 43 R CA 0.783 56.994 56.100 0.185 0.000 0.929 43 R CB -2.034 28.527 30.300 0.434 0.000 1.402 43 R HN 1.015 nan 8.270 nan 0.000 0.540 44 G N -0.783 107.993 108.800 -0.040 0.000 2.179 44 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.260 44 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.260 44 G C 0.074 174.811 174.900 -0.273 0.000 0.977 44 G CA 0.305 45.295 45.100 -0.184 0.000 0.641 44 G HN 0.297 nan 8.290 nan 0.000 0.533 45 F N 2.002 121.945 119.950 -0.012 0.000 2.652 45 F HA 0.470 4.997 4.527 -0.000 0.000 0.352 45 F C 1.354 177.129 175.800 -0.042 0.000 1.259 45 F CA -0.526 57.464 58.000 -0.017 0.000 1.249 45 F CB 0.150 39.150 39.000 0.000 0.000 1.628 45 F HN 0.011 nan 8.300 nan 0.000 0.654 46 L N 2.816 124.057 121.223 0.030 0.000 2.513 46 L HA 0.192 4.532 4.340 -0.000 0.000 0.272 46 L C -0.094 176.740 176.870 -0.060 0.000 1.187 46 L CA -0.245 54.555 54.840 -0.067 0.000 0.895 46 L CB 0.131 42.164 42.059 -0.043 0.000 1.147 46 L HN 0.109 nan 8.230 nan 0.000 0.483 47 V N 4.062 123.857 119.914 -0.198 0.000 2.531 47 V HA 0.407 4.527 4.120 -0.000 0.000 0.301 47 V C -0.783 175.152 176.094 -0.264 0.000 1.034 47 V CA -0.620 61.617 62.300 -0.104 0.000 0.865 47 V CB 1.625 33.430 31.823 -0.030 0.000 0.995 47 V HN 0.397 nan 8.190 nan 0.000 0.424 48 Y N 1.605 121.924 120.300 0.031 0.000 2.429 48 Y HA 0.706 5.256 4.550 -0.000 0.000 0.342 48 Y C 0.538 176.449 175.900 0.019 0.000 1.004 48 Y CA -0.649 57.465 58.100 0.023 0.000 1.075 48 Y CB 2.505 40.978 38.460 0.022 0.000 1.214 48 Y HN 0.514 nan 8.280 nan 0.000 0.455 49 T N 1.952 116.605 114.554 0.164 0.000 2.879 49 T HA 0.724 5.074 4.350 -0.000 0.000 0.290 49 T C -0.084 174.671 174.700 0.092 0.000 0.993 49 T CA -0.724 61.434 62.100 0.097 0.000 0.975 49 T CB 1.410 70.309 68.868 0.051 0.000 0.981 49 T HN 0.973 nan 8.240 nan 0.000 0.439 50 G N 2.128 110.975 108.800 0.077 0.000 2.753 50 G HA2 0.692 4.652 3.960 -0.000 0.000 0.303 50 G HA3 0.692 4.652 3.960 -0.000 0.000 0.303 50 G C -1.715 173.223 174.900 0.064 0.000 1.242 50 G CA -0.757 44.384 45.100 0.068 0.000 0.810 50 G HN 0.546 nan 8.290 nan 0.000 0.515 51 K N -0.980 119.462 120.400 0.070 0.000 2.340 51 K HA 0.636 4.955 4.320 -0.000 0.000 0.244 51 K C -2.095 174.590 176.600 0.141 0.000 0.973 51 K CA -0.769 55.564 56.287 0.077 0.000 0.828 51 K CB 2.766 35.287 32.500 0.035 0.000 1.226 51 K HN 0.500 nan 8.250 nan 0.000 0.437 52 Y N 1.303 121.591 120.300 -0.020 0.000 2.348 52 Y HA 0.118 4.668 4.550 -0.000 0.000 0.321 52 Y C -0.990 174.892 175.900 -0.030 0.000 1.163 52 Y CA -0.710 57.373 58.100 -0.028 0.000 1.070 52 Y CB 1.137 39.578 38.460 -0.033 0.000 1.250 52 Y HN 0.727 nan 8.280 nan 0.000 0.425 53 N N 4.075 122.584 118.700 -0.318 0.000 2.714 53 N HA -0.189 4.551 4.740 -0.000 0.000 0.252 53 N C 0.792 176.270 175.510 -0.055 0.000 1.014 53 N CA 1.856 54.798 53.050 -0.179 0.000 0.735 53 N CB -1.071 37.365 38.487 -0.085 0.000 0.924 53 N HN 1.474 nan 8.380 nan 0.000 0.540 54 G N -1.160 107.609 108.800 -0.052 0.000 2.225 54 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.267 54 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.267 54 G C -0.153 174.749 174.900 0.002 0.000 1.024 54 G CA 0.922 46.008 45.100 -0.023 0.000 0.784 54 G HN 0.607 nan 8.290 nan 0.000 0.507 55 E N -0.542 119.675 120.200 0.027 0.000 2.314 55 E HA 0.627 4.977 4.350 -0.000 0.000 0.272 55 E C -0.003 176.623 176.600 0.043 0.000 0.884 55 E CA -0.390 56.030 56.400 0.033 0.000 0.753 55 E CB 1.209 30.935 29.700 0.044 0.000 1.213 55 E HN 0.064 nan 8.360 nan 0.000 0.432 56 T N 1.985 116.552 114.554 0.022 0.000 2.851 56 T HA 0.487 4.837 4.350 -0.000 0.000 0.298 56 T C -0.633 174.076 174.700 0.015 0.000 0.977 56 T CA -0.284 61.829 62.100 0.021 0.000 1.126 56 T CB 0.362 69.234 68.868 0.007 0.000 0.916 56 T HN 0.186 nan 8.240 nan 0.000 0.529 57 V N 2.579 122.508 119.914 0.025 0.000 2.971 57 V HA 0.565 4.685 4.120 -0.000 0.000 0.309 57 V C -0.308 175.798 176.094 0.021 0.000 1.130 57 V CA -0.930 61.374 62.300 0.007 0.000 0.964 57 V CB 2.684 34.506 31.823 -0.002 0.000 1.029 57 V HN 0.879 nan 8.190 nan 0.000 0.427 58 S N 3.114 118.822 115.700 0.013 0.000 2.568 58 S HA 0.770 5.240 4.470 -0.000 0.000 0.302 58 S C -0.728 173.910 174.600 0.064 0.000 1.082 58 S CA -0.516 57.713 58.200 0.048 0.000 1.009 58 S CB 1.621 64.842 63.200 0.035 0.000 1.069 58 S HN 0.534 nan 8.310 nan 0.000 0.500 59 I N 2.129 122.769 120.570 0.116 0.000 2.410 59 I HA 0.596 4.766 4.170 -0.000 0.000 0.286 59 I C -0.244 175.975 176.117 0.169 0.000 1.009 59 I CA -0.510 60.869 61.300 0.132 0.000 1.111 59 I CB 1.493 39.570 38.000 0.128 0.000 1.262 59 I HN 0.663 nan 8.210 nan 0.000 0.443 60 A N 4.215 127.123 122.820 0.147 0.000 2.365 60 A HA 0.791 5.111 4.320 -0.000 0.000 0.318 60 A C -0.310 177.354 177.584 0.133 0.000 1.091 60 A CA -0.514 51.608 52.037 0.142 0.000 0.763 60 A CB 1.360 20.439 19.000 0.132 0.000 1.248 60 A HN 0.571 nan 8.150 nan 0.000 0.442 61 T N 1.516 116.151 114.554 0.136 0.000 2.856 61 T HA 0.411 4.761 4.350 -0.000 0.000 0.292 61 T C 0.611 175.456 174.700 0.241 0.000 0.980 61 T CA 0.383 62.531 62.100 0.081 0.000 1.091 61 T CB 0.371 69.262 68.868 0.038 0.000 0.936 61 T HN 0.851 nan 8.240 nan 0.000 0.503 62 H N 0.167 119.347 119.070 0.183 0.000 2.893 62 H HA 0.543 5.099 4.556 -0.000 0.000 0.270 62 H C 0.973 176.456 175.328 0.259 0.000 1.095 62 H CA -0.225 55.954 56.048 0.219 0.000 1.186 62 H CB -0.265 29.524 29.762 0.045 0.000 1.562 62 H HN 0.943 nan 8.280 nan 0.000 0.536 63 G N 0.780 109.657 108.800 0.128 0.000 2.697 63 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.240 63 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.240 63 G C -0.488 174.510 174.900 0.165 0.000 1.346 63 G CA -0.124 45.022 45.100 0.076 0.000 0.887 63 G HN 0.411 nan 8.290 nan 0.000 0.569 64 I N 1.850 122.472 120.570 0.087 0.000 2.377 64 I HA 0.611 4.781 4.170 -0.000 0.000 0.293 64 I C 0.890 177.040 176.117 0.055 0.000 0.987 64 I CA 0.484 61.823 61.300 0.065 0.000 1.185 64 I CB 1.142 39.137 38.000 -0.009 0.000 1.341 64 I HN 2.074 nan 8.210 nan 0.000 0.455 65 G N 3.600 112.417 108.800 0.029 0.000 2.663 65 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.686 65 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.686 65 G C 0.522 175.388 174.900 -0.056 0.000 1.246 65 G CA -0.440 44.654 45.100 -0.011 0.000 0.795 65 G HN 0.964 nan 8.290 nan 0.000 0.627 66 G N 0.449 109.201 108.800 -0.080 0.000 2.459 66 G HA2 0.013 3.973 3.960 -0.000 0.000 0.217 66 G HA3 0.013 3.973 3.960 -0.000 0.000 0.217 66 G C 0.153 174.978 174.900 -0.124 0.000 1.183 66 G CA 2.122 47.139 45.100 -0.139 0.000 0.776 66 G HN 0.706 nan 8.290 nan 0.000 0.552 67 P HA -0.084 nan 4.420 nan 0.000 0.216 67 P C 2.286 179.544 177.300 -0.069 0.000 1.150 67 P CA 1.737 64.800 63.100 -0.061 0.000 0.837 67 P CB -0.041 31.641 31.700 -0.030 0.000 0.786 68 S N -1.143 114.537 115.700 -0.034 0.000 2.345 68 S HA -0.116 4.354 4.470 -0.000 0.000 0.220 68 S C 1.852 176.417 174.600 -0.058 0.000 1.031 68 S CA 0.820 59.022 58.200 0.002 0.000 0.996 68 S CB -0.972 62.307 63.200 0.132 0.000 0.882 68 S HN -0.009 nan 8.310 nan 0.000 0.445 69 I N 1.148 121.666 120.570 -0.087 0.000 2.361 69 I HA -0.124 4.046 4.170 -0.000 0.000 0.251 69 I C 2.332 178.321 176.117 -0.214 0.000 1.133 69 I CA 1.155 62.340 61.300 -0.192 0.000 1.413 69 I CB -0.447 37.301 38.000 -0.419 0.000 1.073 69 I HN 0.398 nan 8.210 nan 0.000 0.424 70 A N 1.098 123.814 122.820 -0.173 0.000 1.883 70 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 70 A C 2.226 179.749 177.584 -0.102 0.000 1.186 70 A CA 1.791 53.757 52.037 -0.120 0.000 0.624 70 A CB -0.857 18.119 19.000 -0.040 0.000 0.822 70 A HN 0.508 nan 8.150 nan 0.000 0.444 71 I N -0.501 119.969 120.570 -0.167 0.000 2.179 71 I HA -0.219 3.951 4.170 -0.000 0.000 0.242 71 I C 2.378 178.319 176.117 -0.292 0.000 1.088 71 I CA 1.251 62.395 61.300 -0.260 0.000 1.357 71 I CB -0.268 37.442 38.000 -0.483 0.000 1.051 71 I HN 0.171 nan 8.210 nan 0.000 0.409 72 V N 1.046 120.760 119.914 -0.332 0.000 2.295 72 V HA -0.278 3.842 4.120 -0.000 0.000 0.246 72 V C 2.361 178.301 176.094 -0.257 0.000 1.049 72 V CA 1.678 63.793 62.300 -0.308 0.000 1.024 72 V CB -0.543 31.143 31.823 -0.229 0.000 0.648 72 V HN 0.354 nan 8.190 nan 0.000 0.447 73 L N -0.487 120.539 121.223 -0.328 0.000 2.017 73 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 73 L C 2.767 179.403 176.870 -0.390 0.000 1.073 73 L CA 1.557 56.053 54.840 -0.573 0.000 0.745 73 L CB -0.748 40.932 42.059 -0.631 0.000 0.894 73 L HN 0.331 nan 8.230 nan 0.000 0.432 74 E N 0.323 120.475 120.200 -0.081 0.000 2.085 74 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 74 E C 2.046 178.665 176.600 0.031 0.000 0.994 74 E CA 1.500 57.967 56.400 0.111 0.000 0.801 74 E CB -0.132 29.651 29.700 0.138 0.000 0.743 74 E HN 0.610 nan 8.360 nan 0.000 0.453 75 E N 0.425 120.602 120.200 -0.039 0.000 2.107 75 E HA -0.066 4.284 4.350 -0.000 0.000 0.191 75 E C 2.396 178.979 176.600 -0.028 0.000 0.982 75 E CA 0.325 56.712 56.400 -0.021 0.000 0.809 75 E CB -0.045 29.635 29.700 -0.034 0.000 0.756 75 E HN 0.200 nan 8.360 nan 0.000 0.459 76 L N 0.826 122.015 121.223 -0.058 0.000 2.046 76 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 76 L C 2.630 179.490 176.870 -0.016 0.000 1.077 76 L CA 0.994 55.828 54.840 -0.010 0.000 0.747 76 L CB -0.472 41.630 42.059 0.072 0.000 0.896 76 L HN 0.133 nan 8.230 nan 0.000 0.432 77 A N -0.258 122.525 122.820 -0.062 0.000 1.933 77 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 77 A C 2.264 179.871 177.584 0.039 0.000 1.175 77 A CA 1.749 53.745 52.037 -0.069 0.000 0.628 77 A CB -0.493 18.450 19.000 -0.096 0.000 0.814 77 A HN 0.374 nan 8.150 nan 0.000 0.444 78 M N -0.859 118.773 119.600 0.053 0.000 2.374 78 M HA 0.013 4.493 4.480 -0.000 0.000 0.264 78 M C 1.247 177.565 176.300 0.029 0.000 1.067 78 M CA 0.973 56.308 55.300 0.058 0.000 1.103 78 M CB -0.195 32.438 32.600 0.054 0.000 1.402 78 M HN 0.317 nan 8.290 nan 0.000 0.444 79 L N -1.194 120.034 121.223 0.009 0.000 2.607 79 L HA 0.236 4.576 4.340 -0.000 0.000 0.228 79 L C 1.350 178.213 176.870 -0.013 0.000 1.123 79 L CA 0.261 55.100 54.840 -0.001 0.000 0.890 79 L CB 0.078 42.133 42.059 -0.006 0.000 1.103 79 L HN 0.551 nan 8.230 nan 0.000 0.468 80 G N -0.554 108.234 108.800 -0.019 0.000 2.336 80 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.194 80 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.194 80 G C 0.401 175.244 174.900 -0.094 0.000 0.999 80 G CA -0.210 44.868 45.100 -0.037 0.000 0.669 80 G HN 0.347 nan 8.290 nan 0.000 0.482 81 A N 0.694 123.423 122.820 -0.151 0.000 2.445 81 A HA 0.602 4.922 4.320 -0.000 0.000 0.242 81 A C 0.849 178.148 177.584 -0.475 0.000 1.075 81 A CA 1.196 53.023 52.037 -0.349 0.000 0.777 81 A CB 0.161 18.912 19.000 -0.416 0.000 1.013 81 A HN 1.349 nan 8.150 nan 0.000 0.493 82 N N -0.720 117.627 118.700 -0.588 0.000 1.986 82 N HA 0.178 4.918 4.740 -0.000 0.000 0.227 82 N C -1.163 174.128 175.510 -0.365 0.000 1.387 82 N CA 0.059 52.885 53.050 -0.373 0.000 0.810 82 N CB 0.433 38.898 38.487 -0.036 0.000 1.140 82 N HN 0.257 nan 8.380 nan 0.000 0.504 83 V N 1.423 120.929 119.914 -0.680 0.000 2.482 83 V HA 0.577 4.697 4.120 -0.000 0.000 0.295 83 V C -1.531 174.199 176.094 -0.607 0.000 1.026 83 V CA -0.555 61.508 62.300 -0.395 0.000 0.856 83 V CB 0.996 32.695 31.823 -0.208 0.000 1.001 83 V HN 0.078 nan 8.190 nan 0.000 0.424 84 F N 4.779 124.734 119.950 0.008 0.000 2.547 84 F HA 0.688 5.215 4.527 -0.000 0.000 0.316 84 F C -0.119 175.714 175.800 0.056 0.000 1.121 84 F CA -0.685 57.318 58.000 0.005 0.000 0.911 84 F CB 2.005 40.993 39.000 -0.019 0.000 1.179 84 F HN 0.211 nan 8.300 nan 0.000 0.443 85 I N 3.155 123.866 120.570 0.234 0.000 2.439 85 I HA 0.374 4.543 4.170 -0.000 0.000 0.285 85 I C -0.381 175.857 176.117 0.201 0.000 1.021 85 I CA -0.711 60.699 61.300 0.184 0.000 1.091 85 I CB 1.950 40.008 38.000 0.096 0.000 1.242 85 I HN 0.588 nan 8.210 nan 0.000 0.439 86 R N 5.475 126.100 120.500 0.209 0.000 2.340 86 R HA 0.246 4.586 4.340 -0.000 0.000 0.300 86 R C -1.643 174.828 176.300 0.285 0.000 1.069 86 R CA -0.213 56.018 56.100 0.218 0.000 0.984 86 R CB 0.829 31.206 30.300 0.129 0.000 1.003 86 R HN 0.510 nan 8.270 nan 0.000 0.459 87 Y N 4.231 124.604 120.300 0.122 0.000 2.526 87 Y HA 0.483 5.033 4.550 -0.000 0.000 0.328 87 Y C -0.462 175.500 175.900 0.105 0.000 0.995 87 Y CA -0.720 57.446 58.100 0.111 0.000 1.304 87 Y CB 1.092 39.610 38.460 0.097 0.000 1.096 87 Y HN 0.800 nan 8.280 nan 0.000 0.499 88 G N 1.883 110.687 108.800 0.006 0.000 3.217 88 G HA2 0.604 4.564 3.960 -0.000 0.000 0.213 88 G HA3 0.604 4.564 3.960 -0.000 0.000 0.213 88 G C -0.827 173.999 174.900 -0.124 0.000 1.294 88 G CA -0.586 44.472 45.100 -0.070 0.000 0.987 88 G HN 0.506 nan 8.290 nan 0.000 0.584 89 T N -3.248 111.267 114.554 -0.066 0.000 2.942 89 T HA 0.731 5.081 4.350 -0.000 0.000 0.289 89 T C -0.505 174.190 174.700 -0.008 0.000 1.044 89 T CA -0.616 61.455 62.100 -0.049 0.000 1.023 89 T CB 2.031 70.869 68.868 -0.050 0.000 1.123 89 T HN 0.855 nan 8.240 nan 0.000 0.512 90 T N -0.768 113.785 114.554 -0.002 0.000 2.802 90 T HA 0.646 4.996 4.350 -0.000 0.000 0.311 90 T C -0.838 173.861 174.700 -0.001 0.000 1.405 90 T CA -0.388 61.716 62.100 0.006 0.000 1.016 90 T CB 1.336 70.211 68.868 0.011 0.000 1.352 90 T HN 1.195 nan 8.240 nan 0.000 0.498 91 G N 1.450 110.249 108.800 -0.002 0.000 2.370 91 G HA2 0.646 4.606 3.960 -0.000 0.000 0.317 91 G HA3 0.646 4.606 3.960 -0.000 0.000 0.317 91 G C 0.067 174.954 174.900 -0.020 0.000 1.162 91 G CA -0.142 44.949 45.100 -0.015 0.000 0.922 91 G HN 0.993 nan 8.290 nan 0.000 0.454 92 A N 2.330 125.117 122.820 -0.054 0.000 2.462 92 A HA 0.435 4.755 4.320 -0.000 0.000 0.243 92 A C 1.026 178.564 177.584 -0.077 0.000 1.076 92 A CA -0.248 51.730 52.037 -0.099 0.000 0.773 92 A CB 0.392 19.289 19.000 -0.172 0.000 1.010 92 A HN 0.743 nan 8.150 nan 0.000 0.493 93 L N 2.184 123.356 121.223 -0.085 0.000 2.640 93 L HA 0.149 4.489 4.340 -0.000 0.000 0.230 93 L C -0.041 176.766 176.870 -0.106 0.000 1.123 93 L CA 0.074 54.884 54.840 -0.049 0.000 0.900 93 L CB -0.006 42.051 42.059 -0.004 0.000 1.146 93 L HN 0.650 nan 8.230 nan 0.000 0.484 94 V N -5.327 114.452 119.914 -0.226 0.000 2.769 94 V HA 0.448 4.568 4.120 -0.000 0.000 0.312 94 V C -2.200 173.674 176.094 -0.368 0.000 1.061 94 V CA -1.759 60.350 62.300 -0.319 0.000 0.931 94 V CB 1.532 33.022 31.823 -0.555 0.000 1.010 94 V HN -0.171 nan 8.190 nan 0.000 0.433 95 P HA -0.075 nan 4.420 nan 0.000 0.218 95 P C 1.297 178.529 177.300 -0.113 0.000 1.149 95 P CA 1.521 64.547 63.100 -0.123 0.000 0.817 95 P CB -0.166 31.527 31.700 -0.012 0.000 0.785 96 Y N -1.504 118.762 120.300 -0.057 0.000 2.571 96 Y HA 0.154 4.704 4.550 0.000 0.000 0.294 96 Y C 0.807 176.647 175.900 -0.100 0.000 1.141 96 Y CA -0.540 57.533 58.100 -0.045 0.000 1.308 96 Y CB -1.454 37.003 38.460 -0.006 0.000 1.002 96 Y HN -0.164 nan 8.280 nan 0.000 0.551 97 I N 2.996 123.294 120.570 -0.453 0.000 2.395 97 I HA 0.085 4.255 4.170 -0.000 0.000 0.289 97 I C -0.333 175.684 176.117 -0.167 0.000 1.023 97 I CA -0.259 60.770 61.300 -0.451 0.000 1.350 97 I CB 0.490 38.054 38.000 -0.727 0.000 1.409 97 I HN 0.220 nan 8.210 nan 0.000 0.507 98 N N 6.364 125.051 118.700 -0.022 0.000 2.472 98 N HA 0.471 5.211 4.740 -0.000 0.000 0.289 98 N C -0.483 175.016 175.510 -0.017 0.000 1.156 98 N CA -0.704 52.347 53.050 0.002 0.000 0.940 98 N CB 1.636 40.156 38.487 0.055 0.000 1.200 98 N HN 0.379 nan 8.380 nan 0.000 0.511 99 L N 0.482 121.692 121.223 -0.023 0.000 2.485 99 L HA 0.117 4.457 4.340 -0.000 0.000 0.275 99 L C 1.641 178.482 176.870 -0.049 0.000 1.207 99 L CA 0.357 55.175 54.840 -0.036 0.000 0.855 99 L CB -0.088 41.957 42.059 -0.024 0.000 1.114 99 L HN 0.910 nan 8.230 nan 0.000 0.485 100 G N 1.387 110.133 108.800 -0.090 0.000 2.225 100 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.254 100 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.254 100 G C 0.270 174.974 174.900 -0.325 0.000 0.988 100 G CA -0.024 44.986 45.100 -0.150 0.000 0.625 100 G HN 0.655 nan 8.290 nan 0.000 0.527 101 E N -0.653 119.417 120.200 -0.217 0.000 2.351 101 E HA 0.583 4.933 4.350 -0.000 0.000 0.255 101 E C -0.434 175.988 176.600 -0.298 0.000 1.188 101 E CA -0.517 55.760 56.400 -0.206 0.000 0.940 101 E CB 0.577 30.373 29.700 0.160 0.000 1.094 101 E HN 0.400 nan 8.360 nan 0.000 0.474 102 Y N -0.375 120.108 120.300 0.304 0.000 2.528 102 Y HA 0.515 5.065 4.550 -0.000 0.000 0.335 102 Y C 0.073 176.131 175.900 0.264 0.000 1.093 102 Y CA -0.869 57.383 58.100 0.253 0.000 1.134 102 Y CB 1.199 39.803 38.460 0.240 0.000 1.253 102 Y HN 0.211 nan 8.280 nan 0.000 0.478 103 I N 3.261 124.023 120.570 0.319 0.000 2.439 103 I HA 0.344 4.514 4.170 -0.000 0.000 0.285 103 I C -1.040 175.154 176.117 0.128 0.000 1.021 103 I CA -0.497 60.948 61.300 0.242 0.000 1.091 103 I CB 1.500 39.601 38.000 0.169 0.000 1.242 103 I HN 0.451 nan 8.210 nan 0.000 0.439 104 I N 6.773 127.394 120.570 0.085 0.000 2.315 104 I HA 0.239 4.409 4.170 -0.000 0.000 0.291 104 I C -0.061 176.102 176.117 0.078 0.000 1.006 104 I CA -0.737 60.552 61.300 -0.018 0.000 1.265 104 I CB 1.480 39.383 38.000 -0.161 0.000 1.387 104 I HN 0.191 nan 8.210 nan 0.000 0.475 105 V N 5.563 125.546 119.914 0.114 0.000 2.530 105 V HA 0.096 4.216 4.120 -0.000 0.000 0.282 105 V C 1.193 177.362 176.094 0.125 0.000 1.048 105 V CA -0.028 62.378 62.300 0.177 0.000 0.997 105 V CB 1.097 33.104 31.823 0.306 0.000 0.987 105 V HN 0.926 nan 8.190 nan 0.000 0.477 106 T N 0.105 114.727 114.554 0.113 0.000 3.010 106 T HA 0.516 4.866 4.350 -0.000 0.000 0.257 106 T C 0.578 175.306 174.700 0.045 0.000 1.020 106 T CA 0.373 62.501 62.100 0.047 0.000 0.938 106 T CB 0.513 69.425 68.868 0.074 0.000 1.049 106 T HN 1.147 nan 8.240 nan 0.000 0.522 107 G N -0.067 108.830 108.800 0.161 0.000 2.387 107 G HA2 0.599 4.559 3.960 -0.000 0.000 0.294 107 G HA3 0.599 4.559 3.960 -0.000 0.000 0.294 107 G C -2.070 173.027 174.900 0.328 0.000 1.509 107 G CA -0.389 44.841 45.100 0.217 0.000 0.806 107 G HN 0.632 nan 8.290 nan 0.000 0.546 108 A N 0.259 123.288 122.820 0.348 0.000 2.381 108 A HA 0.860 5.180 4.320 -0.000 0.000 0.299 108 A C 0.022 177.778 177.584 0.287 0.000 1.049 108 A CA -0.335 51.862 52.037 0.267 0.000 0.715 108 A CB 1.581 20.697 19.000 0.192 0.000 1.222 108 A HN 1.193 nan 8.150 nan 0.000 0.428 109 S N 0.757 116.603 115.700 0.242 0.000 2.632 109 S HA 0.817 5.287 4.470 -0.000 0.000 0.271 109 S C -0.737 174.060 174.600 0.330 0.000 1.260 109 S CA -0.096 58.263 58.200 0.265 0.000 1.010 109 S CB 0.650 64.024 63.200 0.290 0.000 0.965 109 S HN 1.079 nan 8.310 nan 0.000 0.534 110 Y N -1.204 119.170 120.300 0.123 0.000 2.677 110 Y HA 0.520 5.070 4.550 -0.000 0.000 0.334 110 Y C -1.273 174.709 175.900 0.137 0.000 1.196 110 Y CA -1.354 56.779 58.100 0.055 0.000 1.059 110 Y CB 0.465 38.764 38.460 -0.270 0.000 1.315 110 Y HN 0.392 nan 8.280 nan 0.000 0.455 111 N N 2.126 121.010 118.700 0.305 0.000 2.479 111 N HA 0.219 4.959 4.740 -0.000 0.000 0.285 111 N C -0.835 174.777 175.510 0.170 0.000 1.075 111 N CA -0.551 52.627 53.050 0.213 0.000 0.967 111 N CB 1.647 40.326 38.487 0.319 0.000 1.137 111 N HN 0.761 nan 8.380 nan 0.000 0.472 112 Q N 0.143 119.988 119.800 0.075 0.000 2.474 112 Q HA 0.429 4.769 4.340 -0.000 0.000 0.256 112 Q C 0.472 176.612 176.000 0.234 0.000 1.048 112 Q CA 0.502 56.392 55.803 0.147 0.000 0.922 112 Q CB 0.588 29.375 28.738 0.081 0.000 1.288 112 Q HN 0.836 nan 8.270 nan 0.000 0.484 113 G N -0.641 108.353 108.800 0.323 0.000 2.356 113 G HA2 0.246 4.206 3.960 -0.000 0.000 0.288 113 G HA3 0.246 4.206 3.960 -0.000 0.000 0.288 113 G C 0.292 175.399 174.900 0.345 0.000 1.302 113 G CA -0.230 45.038 45.100 0.279 0.000 0.887 113 G HN 0.824 nan 8.290 nan 0.000 0.521 114 G N -0.089 108.853 108.800 0.237 0.000 3.889 114 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.260 114 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.260 114 G C 1.901 176.913 174.900 0.188 0.000 0.899 114 G CA 2.463 47.682 45.100 0.200 0.000 0.756 114 G HN 1.649 nan 8.290 nan 0.000 1.407 115 L N -0.568 120.701 121.223 0.077 0.000 2.021 115 L HA -0.153 4.187 4.340 -0.000 0.000 0.215 115 L C 2.929 179.775 176.870 -0.040 0.000 1.074 115 L CA 2.559 57.359 54.840 -0.067 0.000 0.760 115 L CB -0.347 41.553 42.059 -0.266 0.000 0.889 115 L HN 0.371 nan 8.230 nan 0.000 0.433 116 F N -1.602 118.448 119.950 0.167 0.000 2.134 116 F HA -0.254 4.273 4.527 0.000 0.000 0.299 116 F C 2.379 178.306 175.800 0.213 0.000 1.097 116 F CA 1.721 59.822 58.000 0.169 0.000 1.264 116 F CB -0.921 38.180 39.000 0.169 0.000 1.001 116 F HN 0.147 nan 8.300 nan 0.000 0.479 117 Y N 1.231 121.692 120.300 0.268 0.000 2.181 117 Y HA -0.232 4.318 4.550 -0.000 0.000 0.288 117 Y C 2.350 178.306 175.900 0.094 0.000 1.146 117 Y CA 1.609 59.809 58.100 0.167 0.000 1.164 117 Y CB -0.740 37.798 38.460 0.131 0.000 0.982 117 Y HN 0.110 nan 8.280 nan 0.000 0.515 118 Q N -1.609 118.175 119.800 -0.027 0.000 2.167 118 Q HA -0.210 4.130 4.340 -0.000 0.000 0.202 118 Q C 1.761 177.617 176.000 -0.240 0.000 0.970 118 Q CA 1.767 57.440 55.803 -0.218 0.000 0.855 118 Q CB -0.227 28.393 28.738 -0.196 0.000 0.911 118 Q HN 0.564 nan 8.270 nan 0.000 0.438 119 Y N -0.236 119.998 120.300 -0.110 0.000 2.262 119 Y HA -0.011 4.539 4.550 -0.000 0.000 0.295 119 Y C 1.859 177.711 175.900 -0.079 0.000 1.121 119 Y CA 0.699 58.737 58.100 -0.103 0.000 1.144 119 Y CB 0.179 38.568 38.460 -0.119 0.000 1.043 119 Y HN -0.008 nan 8.280 nan 0.000 0.528 120 L N -1.005 120.303 121.223 0.141 0.000 2.418 120 L HA -0.025 4.315 4.340 -0.000 0.000 0.218 120 L C 0.972 177.852 176.870 0.016 0.000 1.125 120 L CA 0.529 55.427 54.840 0.097 0.000 0.835 120 L CB -0.113 42.048 42.059 0.169 0.000 0.953 120 L HN 0.159 nan 8.230 nan 0.000 0.454 121 R N 0.190 120.624 120.500 -0.110 0.000 3.922 121 R HA -0.169 4.171 4.340 -0.000 0.000 0.447 121 R C -0.309 175.917 176.300 -0.124 0.000 1.035 121 R CA 1.441 57.402 56.100 -0.233 0.000 1.289 121 R CB -1.939 28.291 30.300 -0.117 0.000 1.906 121 R HN 0.725 nan 8.270 nan 0.000 0.540 122 D N -2.150 118.299 120.400 0.082 0.000 2.838 122 D HA 0.154 4.794 4.640 -0.000 0.000 0.334 122 D C -0.139 176.365 176.300 0.340 0.000 1.315 122 D CA -0.713 53.452 54.000 0.275 0.000 0.917 122 D CB -0.309 40.588 40.800 0.162 0.000 1.435 122 D HN -0.180 nan 8.370 nan 0.000 0.517 123 N N -0.572 118.281 118.700 0.256 0.000 2.251 123 N HA 0.355 5.095 4.740 -0.000 0.000 0.217 123 N C -0.004 175.591 175.510 0.142 0.000 1.124 123 N CA -0.084 53.089 53.050 0.204 0.000 0.843 123 N CB 0.598 39.161 38.487 0.126 0.000 1.024 123 N HN 0.567 nan 8.380 nan 0.000 0.501 124 A N 0.341 123.243 122.820 0.137 0.000 2.520 124 A HA 0.078 4.398 4.320 -0.000 0.000 0.235 124 A C 0.437 178.089 177.584 0.113 0.000 1.065 124 A CA 0.040 52.138 52.037 0.102 0.000 0.764 124 A CB 0.186 19.242 19.000 0.094 0.000 1.002 124 A HN 0.404 nan 8.150 nan 0.000 0.502 125 C N 3.622 122.961 119.300 0.066 0.000 2.158 125 C HA 0.384 4.844 4.460 -0.000 0.000 0.350 125 C C 0.582 175.638 174.990 0.110 0.000 1.064 125 C CA -0.645 58.405 59.018 0.053 0.000 1.507 125 C CB -1.756 25.957 27.740 -0.045 0.000 1.934 125 C HN 0.564 nan 8.230 nan 0.000 0.479 126 V N 3.870 123.898 119.914 0.189 0.000 2.614 126 V HA 0.310 4.430 4.120 -0.000 0.000 0.291 126 V C 0.972 177.175 176.094 0.182 0.000 1.049 126 V CA -0.199 62.196 62.300 0.159 0.000 1.038 126 V CB 0.938 32.854 31.823 0.156 0.000 0.980 126 V HN 0.913 nan 8.190 nan 0.000 0.481 127 A N 4.073 126.968 122.820 0.125 0.000 2.537 127 A HA 0.225 4.545 4.320 -0.000 0.000 0.260 127 A C 0.766 178.441 177.584 0.153 0.000 1.082 127 A CA 0.393 52.505 52.037 0.125 0.000 0.765 127 A CB -0.033 19.011 19.000 0.074 0.000 1.019 127 A HN 0.834 nan 8.150 nan 0.000 0.507 128 S N 2.982 118.814 115.700 0.221 0.000 2.835 128 S HA 0.484 4.954 4.470 -0.000 0.000 0.286 128 S C 0.315 175.074 174.600 0.266 0.000 1.194 128 S CA 0.065 58.425 58.200 0.267 0.000 1.031 128 S CB -0.706 62.676 63.200 0.302 0.000 1.216 128 S HN 1.066 nan 8.310 nan 0.000 0.502 129 T N 2.557 117.153 114.554 0.070 0.000 2.907 129 T HA 0.726 5.076 4.350 -0.000 0.000 0.292 129 T C -3.088 171.256 174.700 -0.595 0.000 1.043 129 T CA -2.044 59.923 62.100 -0.222 0.000 1.003 129 T CB 1.891 70.706 68.868 -0.088 0.000 1.084 129 T HN 0.311 nan 8.240 nan 0.000 0.483 130 P HA 0.302 nan 4.420 nan 0.000 0.279 130 P C -0.761 176.388 177.300 -0.252 0.000 1.276 130 P CA -0.326 62.283 63.100 -0.818 0.000 0.801 130 P CB 0.498 31.695 31.700 -0.838 0.000 1.127 131 D N -0.503 119.838 120.400 -0.099 0.000 2.417 131 D HA -0.026 4.614 4.640 -0.000 0.000 0.250 131 D C 0.989 177.311 176.300 0.036 0.000 1.166 131 D CA -0.062 53.946 54.000 0.013 0.000 0.881 131 D CB -0.119 40.709 40.800 0.046 0.000 1.164 131 D HN 0.239 nan 8.370 nan 0.000 0.467 132 F N 3.395 123.311 119.950 -0.057 0.000 2.069 132 F HA -0.167 4.360 4.527 -0.000 0.000 0.298 132 F C 1.854 177.636 175.800 -0.029 0.000 1.113 132 F CA 1.551 59.523 58.000 -0.045 0.000 1.214 132 F CB 0.106 39.087 39.000 -0.032 0.000 0.978 132 F HN 0.524 nan 8.300 nan 0.000 0.474 133 E N 0.151 120.360 120.200 0.015 0.000 2.051 133 E HA -0.258 4.092 4.350 -0.000 0.000 0.192 133 E C 2.081 178.602 176.600 -0.132 0.000 0.991 133 E CA 1.452 57.794 56.400 -0.097 0.000 0.799 133 E CB -0.510 29.212 29.700 0.036 0.000 0.748 133 E HN 0.365 nan 8.360 nan 0.000 0.449 134 L N 1.097 122.282 121.223 -0.065 0.000 2.079 134 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 134 L C 2.246 179.062 176.870 -0.090 0.000 1.081 134 L CA 1.851 56.658 54.840 -0.054 0.000 0.752 134 L CB -0.591 41.464 42.059 -0.007 0.000 0.896 134 L HN 0.065 nan 8.230 nan 0.000 0.433 135 T N -0.503 113.974 114.554 -0.129 0.000 2.777 135 T HA -0.112 4.238 4.350 -0.000 0.000 0.266 135 T C 1.725 176.308 174.700 -0.196 0.000 1.040 135 T CA 1.333 63.345 62.100 -0.147 0.000 1.141 135 T CB -0.282 68.495 68.868 -0.150 0.000 0.868 135 T HN 0.344 nan 8.240 nan 0.000 0.444 136 N N 1.145 119.670 118.700 -0.291 0.000 2.223 136 N HA -0.021 4.719 4.740 -0.000 0.000 0.185 136 N C 1.830 177.239 175.510 -0.170 0.000 1.016 136 N CA 0.895 53.780 53.050 -0.275 0.000 0.863 136 N CB -0.102 38.146 38.487 -0.398 0.000 0.983 136 N HN 0.446 nan 8.380 nan 0.000 0.429 137 K N 0.688 121.005 120.400 -0.138 0.000 2.097 137 K HA -0.017 4.303 4.320 -0.000 0.000 0.206 137 K C 2.112 178.671 176.600 -0.068 0.000 1.049 137 K CA 0.579 56.815 56.287 -0.086 0.000 0.933 137 K CB -0.107 32.354 32.500 -0.064 0.000 0.717 137 K HN 0.138 nan 8.250 nan 0.000 0.442 138 L N 0.596 121.773 121.223 -0.076 0.000 1.994 138 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 138 L C 2.357 179.178 176.870 -0.081 0.000 1.071 138 L CA 1.084 55.901 54.840 -0.039 0.000 0.745 138 L CB -0.495 41.505 42.059 -0.099 0.000 0.892 138 L HN -0.003 nan 8.230 nan 0.000 0.431 139 V N -0.516 119.274 119.914 -0.207 0.000 2.324 139 V HA -0.335 3.785 4.120 -0.000 0.000 0.250 139 V C 2.532 178.514 176.094 -0.187 0.000 1.060 139 V CA 2.439 64.539 62.300 -0.333 0.000 1.042 139 V CB -0.869 30.827 31.823 -0.211 0.000 0.650 139 V HN 0.510 nan 8.190 nan 0.000 0.450 140 T N -0.499 114.000 114.554 -0.092 0.000 2.746 140 T HA -0.170 4.180 4.350 -0.000 0.000 0.267 140 T C 2.132 176.813 174.700 -0.031 0.000 1.039 140 T CA 1.825 63.899 62.100 -0.043 0.000 1.142 140 T CB -0.240 68.604 68.868 -0.041 0.000 0.866 140 T HN 0.503 nan 8.240 nan 0.000 0.444 141 S N 0.760 116.442 115.700 -0.030 0.000 2.368 141 S HA 0.019 4.489 4.470 -0.000 0.000 0.224 141 S C 1.652 176.181 174.600 -0.118 0.000 1.029 141 S CA 0.839 59.002 58.200 -0.062 0.000 0.988 141 S CB -0.412 62.746 63.200 -0.070 0.000 0.838 141 S HN 0.386 nan 8.310 nan 0.000 0.462 142 F N 2.092 121.903 119.950 -0.232 0.000 2.186 142 F HA -0.035 4.492 4.527 -0.000 0.000 0.299 142 F C 2.696 178.458 175.800 -0.063 0.000 1.090 142 F CA 0.759 58.624 58.000 -0.224 0.000 1.307 142 F CB -0.665 38.084 39.000 -0.418 0.000 1.019 142 F HN 0.096 nan 8.300 nan 0.000 0.489 143 S N -0.339 115.431 115.700 0.117 0.000 2.368 143 S HA -0.213 4.257 4.470 -0.000 0.000 0.224 143 S C 2.043 176.693 174.600 0.083 0.000 1.029 143 S CA 1.151 59.468 58.200 0.195 0.000 0.988 143 S CB -0.317 62.991 63.200 0.181 0.000 0.838 143 S HN 0.288 nan 8.310 nan 0.000 0.462 144 K N 1.145 121.557 120.400 0.021 0.000 2.103 144 K HA -0.044 4.276 4.320 -0.000 0.000 0.207 144 K C 1.667 178.252 176.600 -0.024 0.000 1.048 144 K CA 1.092 57.374 56.287 -0.008 0.000 0.930 144 K CB -0.014 32.467 32.500 -0.032 0.000 0.716 144 K HN 0.154 nan 8.250 nan 0.000 0.444 145 R N 0.619 121.083 120.500 -0.060 0.000 2.356 145 R HA 0.112 4.452 4.340 -0.000 0.000 0.234 145 R C -0.312 175.978 176.300 -0.017 0.000 0.929 145 R CA -0.035 56.020 56.100 -0.076 0.000 1.084 145 R CB 0.028 30.217 30.300 -0.186 0.000 1.105 145 R HN 0.266 nan 8.270 nan 0.000 0.515 146 N N 1.204 119.926 118.700 0.036 0.000 2.714 146 N HA -0.201 4.539 4.740 -0.000 0.000 0.252 146 N C -0.939 174.645 175.510 0.123 0.000 1.014 146 N CA 0.995 54.093 53.050 0.079 0.000 0.735 146 N CB -1.001 37.516 38.487 0.051 0.000 0.924 146 N HN 0.293 nan 8.380 nan 0.000 0.540 147 L N -0.063 121.275 121.223 0.192 0.000 2.322 147 L HA 0.335 4.675 4.340 -0.000 0.000 0.279 147 L C 0.869 177.996 176.870 0.428 0.000 1.036 147 L CA -0.956 54.075 54.840 0.318 0.000 0.807 147 L CB 1.241 43.472 42.059 0.286 0.000 1.226 147 L HN -0.079 nan 8.230 nan 0.000 0.433 148 K N 3.410 124.034 120.400 0.374 0.000 2.338 148 K HA 0.242 4.562 4.320 -0.000 0.000 0.290 148 K C -1.161 175.621 176.600 0.303 0.000 1.069 148 K CA 0.106 56.505 56.287 0.187 0.000 0.941 148 K CB -0.042 32.528 32.500 0.118 0.000 1.023 148 K HN 0.384 nan 8.250 nan 0.000 0.477 149 Y N 1.803 122.114 120.300 0.018 0.000 2.605 149 Y HA 0.663 5.213 4.550 -0.000 0.000 0.343 149 Y C -1.436 174.309 175.900 -0.259 0.000 1.036 149 Y CA -1.438 56.686 58.100 0.041 0.000 1.065 149 Y CB 1.014 39.513 38.460 0.065 0.000 1.288 149 Y HN 0.356 nan 8.280 nan 0.000 0.481 150 Y N 0.043 120.495 120.300 0.254 0.000 2.545 150 Y HA 0.699 5.249 4.550 -0.000 0.000 0.348 150 Y C -1.028 175.016 175.900 0.240 0.000 1.002 150 Y CA -1.562 56.641 58.100 0.172 0.000 1.039 150 Y CB 2.388 40.948 38.460 0.167 0.000 1.271 150 Y HN 0.554 nan 8.280 nan 0.000 0.467 151 V N 1.693 121.813 119.914 0.342 0.000 2.444 151 V HA 0.956 5.076 4.120 -0.000 0.000 0.294 151 V C 0.003 176.218 176.094 0.202 0.000 1.022 151 V CA -0.274 62.172 62.300 0.243 0.000 0.850 151 V CB 1.069 33.014 31.823 0.203 0.000 0.992 151 V HN 0.997 nan 8.190 nan 0.000 0.426 152 G N 3.547 112.449 108.800 0.171 0.000 2.430 152 G HA2 0.342 4.302 3.960 -0.000 0.000 0.300 152 G HA3 0.342 4.302 3.960 -0.000 0.000 0.300 152 G C -1.697 173.287 174.900 0.140 0.000 1.330 152 G CA -0.845 44.344 45.100 0.149 0.000 0.813 152 G HN 0.456 nan 8.290 nan 0.000 0.487 153 N N -0.572 118.208 118.700 0.133 0.000 2.493 153 N HA 0.631 5.371 4.740 -0.000 0.000 0.275 153 N C 0.200 175.789 175.510 0.133 0.000 1.186 153 N CA -0.120 53.017 53.050 0.145 0.000 0.978 153 N CB 1.831 40.405 38.487 0.144 0.000 1.184 153 N HN 1.004 nan 8.380 nan 0.000 0.487 154 V N -1.897 118.099 119.914 0.136 0.000 3.040 154 V HA 0.648 4.768 4.120 -0.000 0.000 0.312 154 V C -0.960 175.184 176.094 0.083 0.000 1.115 154 V CA -1.087 61.268 62.300 0.093 0.000 0.998 154 V CB 1.844 33.702 31.823 0.058 0.000 1.042 154 V HN 0.445 nan 8.190 nan 0.000 0.433 155 F N 2.145 121.993 119.950 -0.170 0.000 2.404 155 F HA 0.743 5.270 4.527 -0.000 0.000 0.354 155 F C 0.345 175.988 175.800 -0.261 0.000 1.122 155 F CA -0.584 57.188 58.000 -0.381 0.000 1.080 155 F CB 1.465 39.919 39.000 -0.911 0.000 1.131 155 F HN 0.594 nan 8.300 nan 0.000 0.471 156 S N 4.766 119.974 115.700 -0.821 0.000 2.409 156 S HA 0.246 4.716 4.470 -0.000 0.000 0.308 156 S C -0.018 173.911 174.600 -1.118 0.000 1.080 156 S CA -0.430 57.355 58.200 -0.692 0.000 1.081 156 S CB 0.437 63.452 63.200 -0.308 0.000 1.009 156 S HN 0.718 nan 8.310 nan 0.000 0.502 157 S N 1.712 116.792 115.700 -1.034 0.000 2.610 157 S HA 0.261 4.731 4.470 -0.000 0.000 0.273 157 S C 0.369 174.837 174.600 -0.219 0.000 1.274 157 S CA -0.618 57.171 58.200 -0.685 0.000 1.023 157 S CB 0.622 63.647 63.200 -0.291 0.000 0.962 157 S HN 0.629 nan 8.310 nan 0.000 0.523 158 D N 1.518 121.894 120.400 -0.039 0.000 2.423 158 D HA 0.241 4.881 4.640 -0.000 0.000 0.208 158 D C -0.036 176.302 176.300 0.065 0.000 1.068 158 D CA 0.294 54.313 54.000 0.032 0.000 0.860 158 D CB 0.596 41.451 40.800 0.092 0.000 0.992 158 D HN 0.499 nan 8.370 nan 0.000 0.504 159 A N 0.617 123.481 122.820 0.073 0.000 2.586 159 A HA 0.279 4.599 4.320 -0.000 0.000 0.320 159 A C 0.302 177.906 177.584 0.034 0.000 1.281 159 A CA -0.653 51.437 52.037 0.089 0.000 0.775 159 A CB -0.113 18.950 19.000 0.105 0.000 1.122 159 A HN 0.007 nan 8.150 nan 0.000 0.470 160 F N 1.883 121.755 119.950 -0.130 0.000 2.120 160 F HA -0.228 4.299 4.527 -0.000 0.000 0.300 160 F C 0.991 176.519 175.800 -0.454 0.000 1.095 160 F CA 2.169 59.981 58.000 -0.314 0.000 1.249 160 F CB -0.015 38.753 39.000 -0.386 0.000 0.995 160 F HN 0.673 nan 8.300 nan 0.000 0.480 161 Y N -0.619 119.768 120.300 0.144 0.000 2.596 161 Y HA 0.398 4.948 4.550 0.000 0.000 0.316 161 Y C 1.009 176.883 175.900 -0.043 0.000 1.156 161 Y CA 0.062 58.189 58.100 0.046 0.000 1.300 161 Y CB -0.174 38.359 38.460 0.122 0.000 1.130 161 Y HN 0.123 nan 8.280 nan 0.000 0.518 162 A N -0.110 122.684 122.820 -0.043 0.000 2.616 162 A HA 0.293 4.613 4.320 -0.000 0.000 0.294 162 A C -0.064 177.389 177.584 -0.219 0.000 1.091 162 A CA -0.409 51.603 52.037 -0.042 0.000 0.971 162 A CB -0.082 18.941 19.000 0.038 0.000 1.222 162 A HN 0.314 nan 8.150 nan 0.000 0.521 163 E N 1.765 121.701 120.200 -0.441 0.000 2.103 163 E HA 0.313 4.663 4.350 -0.000 0.000 0.254 163 E C -0.975 175.392 176.600 -0.389 0.000 0.940 163 E CA -0.571 55.308 56.400 -0.867 0.000 0.771 163 E CB 0.670 29.605 29.700 -1.276 0.000 1.153 163 E HN 0.675 nan 8.360 nan 0.000 0.428 164 D N 1.046 121.377 120.400 -0.116 0.000 2.530 164 D HA 0.082 4.722 4.640 -0.000 0.000 0.282 164 D C 0.731 177.101 176.300 0.116 0.000 1.204 164 D CA -0.521 53.489 54.000 0.017 0.000 1.093 164 D CB 0.551 41.376 40.800 0.041 0.000 1.154 164 D HN -0.024 nan 8.370 nan 0.000 0.593 165 E N -0.516 119.734 120.200 0.084 0.000 2.047 165 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 165 E C 1.736 178.391 176.600 0.092 0.000 0.987 165 E CA 1.209 57.657 56.400 0.080 0.000 0.799 165 E CB -0.286 29.439 29.700 0.041 0.000 0.752 165 E HN 0.646 nan 8.360 nan 0.000 0.449 166 E N -0.370 119.876 120.200 0.077 0.000 2.130 166 E HA -0.242 4.108 4.350 -0.000 0.000 0.196 166 E C 1.779 178.410 176.600 0.051 0.000 0.998 166 E CA 0.885 57.307 56.400 0.037 0.000 0.806 166 E CB -0.189 29.526 29.700 0.025 0.000 0.738 166 E HN 0.261 nan 8.360 nan 0.000 0.459 167 F N 0.710 120.655 119.950 -0.008 0.000 2.069 167 F HA -0.272 4.255 4.527 0.000 0.000 0.298 167 F C 2.099 177.955 175.800 0.093 0.000 1.113 167 F CA 1.746 59.782 58.000 0.060 0.000 1.214 167 F CB -0.466 38.603 39.000 0.114 0.000 0.978 167 F HN -0.122 nan 8.300 nan 0.000 0.474 168 V N 0.556 120.594 119.914 0.207 0.000 2.287 168 V HA -0.337 3.783 4.120 -0.000 0.000 0.248 168 V C 2.404 178.471 176.094 -0.046 0.000 1.053 168 V CA 2.374 64.722 62.300 0.079 0.000 1.027 168 V CB -0.782 31.112 31.823 0.118 0.000 0.646 168 V HN 0.296 nan 8.190 nan 0.000 0.447 169 K N -0.159 120.208 120.400 -0.055 0.000 2.097 169 K HA -0.177 4.143 4.320 -0.000 0.000 0.205 169 K C 2.351 178.846 176.600 -0.176 0.000 1.050 169 K CA 1.224 57.457 56.287 -0.089 0.000 0.938 169 K CB -0.198 32.261 32.500 -0.069 0.000 0.718 169 K HN 0.338 nan 8.250 nan 0.000 0.442 170 K N 0.300 120.530 120.400 -0.284 0.000 2.002 170 K HA -0.184 4.136 4.320 -0.000 0.000 0.209 170 K C 1.818 178.057 176.600 -0.602 0.000 1.048 170 K CA 1.669 57.662 56.287 -0.490 0.000 0.930 170 K CB -0.157 31.932 32.500 -0.686 0.000 0.714 170 K HN 0.219 nan 8.250 nan 0.000 0.438 171 W N 1.123 122.160 121.300 -0.437 0.000 2.418 171 W HA -0.132 4.528 4.660 -0.000 0.000 0.292 171 W C 2.679 179.053 176.519 -0.241 0.000 1.213 171 W CA 1.161 58.246 57.345 -0.433 0.000 1.283 171 W CB -0.309 28.752 29.460 -0.665 0.000 1.119 171 W HN 0.249 nan 8.180 nan 0.000 0.542 172 S N -0.255 115.441 115.700 -0.006 0.000 2.402 172 S HA -0.190 4.280 4.470 -0.000 0.000 0.229 172 S C 1.797 176.387 174.600 -0.018 0.000 1.021 172 S CA 1.314 59.515 58.200 0.002 0.000 0.974 172 S CB -1.066 62.124 63.200 -0.017 0.000 0.800 172 S HN 0.195 nan 8.310 nan 0.000 0.484 173 S N 0.981 116.638 115.700 -0.072 0.000 2.607 173 S HA 0.165 4.635 4.470 -0.000 0.000 0.224 173 S C 1.394 175.947 174.600 -0.079 0.000 0.969 173 S CA -0.226 57.928 58.200 -0.076 0.000 0.927 173 S CB -0.369 62.764 63.200 -0.112 0.000 0.772 173 S HN 0.581 nan 8.310 nan 0.000 0.533 174 R N 0.177 120.637 120.500 -0.067 0.000 2.507 174 R HA 0.329 4.669 4.340 -0.000 0.000 0.298 174 R C 1.210 177.534 176.300 0.041 0.000 0.999 174 R CA 0.337 56.413 56.100 -0.039 0.000 1.082 174 R CB 0.269 30.523 30.300 -0.077 0.000 1.246 174 R HN 0.516 nan 8.270 nan 0.000 0.553 175 G N 1.006 109.833 108.800 0.046 0.000 2.143 175 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.249 175 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.249 175 G C -0.356 174.603 174.900 0.098 0.000 0.981 175 G CA -0.349 44.793 45.100 0.070 0.000 0.665 175 G HN 0.311 nan 8.290 nan 0.000 0.528 176 N N 0.132 118.899 118.700 0.113 0.000 2.443 176 N HA 0.581 5.321 4.740 -0.000 0.000 0.295 176 N C 1.411 176.965 175.510 0.074 0.000 1.076 176 N CA 0.054 53.176 53.050 0.120 0.000 0.919 176 N CB 1.329 39.917 38.487 0.169 0.000 1.176 176 N HN 0.466 nan 8.380 nan 0.000 0.487 177 I N -2.247 118.356 120.570 0.054 0.000 4.018 177 I HA 0.546 4.716 4.170 -0.000 0.000 0.337 177 I C 0.277 176.371 176.117 -0.038 0.000 1.327 177 I CA -0.248 61.045 61.300 -0.012 0.000 1.100 177 I CB 0.416 38.407 38.000 -0.014 0.000 1.025 177 I HN 0.301 nan 8.210 nan 0.000 0.396 178 A N 0.495 123.323 122.820 0.013 0.000 2.566 178 A HA 0.732 5.052 4.320 -0.000 0.000 0.290 178 A C -1.656 175.952 177.584 0.041 0.000 1.071 178 A CA -0.467 51.577 52.037 0.011 0.000 0.658 178 A CB 1.863 20.864 19.000 0.002 0.000 1.285 178 A HN 0.054 nan 8.150 nan 0.000 0.427 179 V N 0.777 120.716 119.914 0.042 0.000 2.656 179 V HA 0.855 4.975 4.120 -0.000 0.000 0.307 179 V C -0.717 175.364 176.094 -0.022 0.000 1.051 179 V CA 0.177 62.499 62.300 0.038 0.000 0.893 179 V CB 1.672 33.606 31.823 0.185 0.000 0.999 179 V HN 1.478 nan 8.190 nan 0.000 0.426 180 E N 5.293 125.436 120.200 -0.095 0.000 2.391 180 E HA 0.549 4.899 4.350 -0.000 0.000 0.256 180 E C -0.488 176.020 176.600 -0.154 0.000 0.975 180 E CA -0.647 55.706 56.400 -0.080 0.000 0.881 180 E CB 1.477 31.144 29.700 -0.055 0.000 1.728 180 E HN 0.419 nan 8.360 nan 0.000 0.446 181 M N -0.741 118.792 119.600 -0.113 0.000 2.260 181 M HA 0.320 4.800 4.480 -0.000 0.000 0.326 181 M C 0.126 176.337 176.300 -0.148 0.000 0.930 181 M CA 0.213 55.431 55.300 -0.137 0.000 1.051 181 M CB 0.724 33.291 32.600 -0.055 0.000 1.748 181 M HN 0.474 nan 8.290 nan 0.000 0.606 182 E N -0.511 119.587 120.200 -0.170 0.000 2.485 182 E HA 0.118 4.468 4.350 -0.000 0.000 0.213 182 E C 1.576 177.976 176.600 -0.333 0.000 0.923 182 E CA 0.233 56.488 56.400 -0.242 0.000 1.054 182 E CB 0.096 29.612 29.700 -0.306 0.000 1.077 182 E HN 0.329 nan 8.360 nan 0.000 0.509 183 C N 1.175 120.253 119.300 -0.370 0.000 2.413 183 C HA -0.135 4.325 4.460 -0.000 0.000 0.276 183 C C 2.790 177.361 174.990 -0.698 0.000 1.248 183 C CA 1.289 59.905 59.018 -0.670 0.000 1.742 183 C CB -0.935 26.448 27.740 -0.596 0.000 2.017 183 C HN 0.569 nan 8.230 nan 0.000 0.481 184 A N 0.107 122.736 122.820 -0.318 0.000 1.908 184 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 184 A C 2.183 179.714 177.584 -0.088 0.000 1.181 184 A CA 2.605 54.561 52.037 -0.136 0.000 0.627 184 A CB -1.057 17.895 19.000 -0.079 0.000 0.818 184 A HN 0.593 nan 8.150 nan 0.000 0.445 185 T N -0.038 114.419 114.554 -0.162 0.000 2.737 185 T HA -0.108 4.242 4.350 -0.000 0.000 0.265 185 T C 1.861 176.412 174.700 -0.248 0.000 1.038 185 T CA 1.420 63.354 62.100 -0.278 0.000 1.144 185 T CB -0.402 68.270 68.868 -0.327 0.000 0.866 185 T HN 0.362 nan 8.240 nan 0.000 0.434 186 L N 0.709 121.758 121.223 -0.291 0.000 1.989 186 L HA -0.023 4.317 4.340 -0.000 0.000 0.211 186 L C 2.077 178.960 176.870 0.023 0.000 1.071 186 L CA 1.824 56.538 54.840 -0.209 0.000 0.749 186 L CB -0.862 41.000 42.059 -0.327 0.000 0.890 186 L HN 0.325 nan 8.230 nan 0.000 0.431 187 F N -0.948 118.991 119.950 -0.019 0.000 2.102 187 F HA -0.224 4.303 4.527 0.000 0.000 0.298 187 F C 2.356 178.140 175.800 -0.026 0.000 1.105 187 F CA 1.147 59.153 58.000 0.009 0.000 1.239 187 F CB -0.898 38.119 39.000 0.028 0.000 0.991 187 F HN 0.078 nan 8.300 nan 0.000 0.474 188 T N 0.816 115.453 114.554 0.138 0.000 2.708 188 T HA -0.196 4.154 4.350 -0.000 0.000 0.266 188 T C 1.827 176.455 174.700 -0.121 0.000 1.037 188 T CA 1.100 63.218 62.100 0.029 0.000 1.146 188 T CB -0.489 68.414 68.868 0.057 0.000 0.865 188 T HN 0.057 nan 8.240 nan 0.000 0.435 189 L N 1.082 122.168 121.223 -0.228 0.000 2.141 189 L HA 0.030 4.370 4.340 -0.000 0.000 0.209 189 L C 2.451 179.041 176.870 -0.468 0.000 1.094 189 L CA 1.506 56.086 54.840 -0.433 0.000 0.763 189 L CB -0.788 41.001 42.059 -0.450 0.000 0.908 189 L HN 0.094 nan 8.230 nan 0.000 0.437 190 S N -0.685 114.920 115.700 -0.159 0.000 2.383 190 S HA -0.123 4.347 4.470 -0.000 0.000 0.227 190 S C 1.919 176.420 174.600 -0.164 0.000 1.026 190 S CA 0.866 59.036 58.200 -0.051 0.000 0.981 190 S CB -0.190 63.193 63.200 0.305 0.000 0.818 190 S HN 0.361 nan 8.310 nan 0.000 0.472 191 K N 1.093 121.435 120.400 -0.096 0.000 2.057 191 K HA 0.043 4.363 4.320 -0.000 0.000 0.207 191 K C 2.085 178.590 176.600 -0.158 0.000 1.049 191 K CA 0.837 57.075 56.287 -0.082 0.000 0.931 191 K CB -0.875 31.609 32.500 -0.027 0.000 0.714 191 K HN 0.271 nan 8.250 nan 0.000 0.440 192 V N 1.722 121.497 119.914 -0.231 0.000 2.453 192 V HA -0.137 3.983 4.120 -0.000 0.000 0.247 192 V C 1.970 177.859 176.094 -0.342 0.000 1.048 192 V CA 1.415 63.569 62.300 -0.244 0.000 1.049 192 V CB -0.224 31.450 31.823 -0.248 0.000 0.672 192 V HN 0.190 nan 8.190 nan 0.000 0.457 193 K N -0.108 119.923 120.400 -0.615 0.000 2.393 193 K HA 0.227 4.547 4.320 -0.000 0.000 0.193 193 K C 1.448 177.658 176.600 -0.650 0.000 1.026 193 K CA 0.811 56.604 56.287 -0.823 0.000 1.064 193 K CB 0.302 31.722 32.500 -1.801 0.000 0.833 193 K HN 0.544 nan 8.250 nan 0.000 0.521 194 G N 1.597 110.145 108.800 -0.421 0.000 2.149 194 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.235 194 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.235 194 G C -0.409 174.518 174.900 0.045 0.000 1.018 194 G CA -0.170 44.843 45.100 -0.145 0.000 0.728 194 G HN 0.069 nan 8.290 nan 0.000 0.508 195 W N 0.046 121.397 121.300 0.086 0.000 2.436 195 W HA 0.652 5.312 4.660 -0.000 0.000 0.347 195 W C 0.575 177.164 176.519 0.118 0.000 1.136 195 W CA -1.482 55.941 57.345 0.131 0.000 1.286 195 W CB 0.744 30.380 29.460 0.293 0.000 1.253 195 W HN -0.037 nan 8.180 nan 0.000 0.617 196 K N 1.767 122.365 120.400 0.330 0.000 2.264 196 K HA 0.459 4.779 4.320 -0.000 0.000 0.277 196 K C -0.378 176.372 176.600 0.250 0.000 1.067 196 K CA -0.115 56.297 56.287 0.208 0.000 0.900 196 K CB 1.195 33.762 32.500 0.111 0.000 1.124 196 K HN 0.217 nan 8.250 nan 0.000 0.469 197 S N 1.084 116.940 115.700 0.259 0.000 2.599 197 S HA 0.844 5.314 4.470 -0.000 0.000 0.294 197 S C -1.111 173.628 174.600 0.231 0.000 1.094 197 S CA -0.838 57.551 58.200 0.315 0.000 0.931 197 S CB 2.026 65.495 63.200 0.448 0.000 1.093 197 S HN 0.708 nan 8.310 nan 0.000 0.488 198 A N 0.989 123.980 122.820 0.285 0.000 2.588 198 A HA 0.929 5.249 4.320 -0.000 0.000 0.290 198 A C -1.173 176.612 177.584 0.335 0.000 1.136 198 A CA -0.751 51.429 52.037 0.240 0.000 0.681 198 A CB 1.599 20.656 19.000 0.095 0.000 1.282 198 A HN 0.621 nan 8.150 nan 0.000 0.421 199 T N 0.059 114.790 114.554 0.294 0.000 3.041 199 T HA 0.569 4.919 4.350 -0.000 0.000 0.321 199 T C -1.485 173.315 174.700 0.167 0.000 1.184 199 T CA -0.330 61.919 62.100 0.248 0.000 1.050 199 T CB 1.535 70.560 68.868 0.262 0.000 1.159 199 T HN 0.953 nan 8.240 nan 0.000 0.469 200 V N 4.004 124.029 119.914 0.184 0.000 2.588 200 V HA 0.643 4.763 4.120 -0.000 0.000 0.304 200 V C -0.752 175.512 176.094 0.283 0.000 1.042 200 V CA -0.834 61.561 62.300 0.158 0.000 0.877 200 V CB 1.736 33.622 31.823 0.104 0.000 0.996 200 V HN 0.701 nan 8.190 nan 0.000 0.425 201 L N 4.202 125.555 121.223 0.217 0.000 2.362 201 L HA 0.700 5.040 4.340 -0.000 0.000 0.271 201 L C -0.650 176.342 176.870 0.204 0.000 1.002 201 L CA -0.985 53.952 54.840 0.163 0.000 0.818 201 L CB 2.252 44.370 42.059 0.098 0.000 1.298 201 L HN 0.326 nan 8.230 nan 0.000 0.420 202 V N 2.886 122.851 119.914 0.085 0.000 2.407 202 V HA 0.225 4.345 4.120 -0.000 0.000 0.278 202 V C 0.204 176.285 176.094 -0.023 0.000 1.037 202 V CA -0.702 61.621 62.300 0.038 0.000 0.900 202 V CB 1.848 33.653 31.823 -0.029 0.000 0.983 202 V HN 0.417 nan 8.190 nan 0.000 0.459 203 V N 5.402 125.287 119.914 -0.049 0.000 2.421 203 V HA 0.095 4.215 4.120 -0.000 0.000 0.271 203 V C 1.284 177.348 176.094 -0.049 0.000 1.031 203 V CA 0.864 63.136 62.300 -0.046 0.000 1.032 203 V CB 0.899 32.688 31.823 -0.057 0.000 1.009 203 V HN 1.129 nan 8.190 nan 0.000 0.477 204 S N 2.146 117.827 115.700 -0.032 0.000 2.502 204 S HA 0.164 4.634 4.470 -0.000 0.000 0.215 204 S C 0.298 174.890 174.600 -0.013 0.000 1.009 204 S CA -0.094 58.092 58.200 -0.023 0.000 0.908 204 S CB 0.192 63.383 63.200 -0.014 0.000 0.801 204 S HN 0.839 nan 8.310 nan 0.000 0.505 205 D N 0.178 120.567 120.400 -0.017 0.000 2.609 205 D HA 0.262 4.902 4.640 -0.000 0.000 0.239 205 D C -1.798 174.482 176.300 -0.033 0.000 1.229 205 D CA -0.583 53.407 54.000 -0.017 0.000 0.808 205 D CB 0.902 41.700 40.800 -0.004 0.000 1.448 205 D HN 0.038 nan 8.370 nan 0.000 0.433 206 N N 1.123 119.803 118.700 -0.035 0.000 2.531 206 N HA 0.192 4.932 4.740 -0.000 0.000 0.268 206 N C 0.142 175.632 175.510 -0.033 0.000 1.023 206 N CA -0.407 52.613 53.050 -0.049 0.000 0.896 206 N CB 1.482 39.933 38.487 -0.061 0.000 1.233 206 N HN 0.260 nan 8.380 nan 0.000 0.512 207 L N 2.818 124.027 121.223 -0.024 0.000 2.376 207 L HA 0.130 4.470 4.340 -0.000 0.000 0.219 207 L C 2.284 179.156 176.870 0.003 0.000 1.133 207 L CA 1.062 55.902 54.840 -0.000 0.000 0.816 207 L CB -0.377 41.708 42.059 0.042 0.000 0.933 207 L HN 0.645 nan 8.230 nan 0.000 0.449 208 A N -1.157 121.651 122.820 -0.020 0.000 1.898 208 A HA 0.002 4.322 4.320 -0.000 0.000 0.214 208 A C 1.459 179.032 177.584 -0.018 0.000 1.183 208 A CA 0.913 52.937 52.037 -0.023 0.000 0.622 208 A CB -0.007 18.961 19.000 -0.054 0.000 0.824 208 A HN 0.236 nan 8.150 nan 0.000 0.444 219 L N 3.029 124.254 121.223 0.003 0.000 1.989 219 L HA -0.129 4.211 4.340 -0.000 0.000 0.211 219 L C 2.012 178.893 176.870 0.019 0.000 1.071 219 L CA 2.320 57.159 54.840 -0.001 0.000 0.749 219 L CB -0.357 41.694 42.059 -0.014 0.000 0.890 219 L HN 0.163 nan 8.230 nan 0.000 0.431 220 E N -0.591 119.620 120.200 0.019 0.000 2.130 220 E HA -0.322 4.028 4.350 -0.000 0.000 0.196 220 E C 2.113 178.748 176.600 0.059 0.000 0.998 220 E CA 1.467 57.888 56.400 0.034 0.000 0.806 220 E CB -0.204 29.510 29.700 0.022 0.000 0.738 220 E HN 0.318 nan 8.360 nan 0.000 0.459 221 K N 1.034 121.467 120.400 0.054 0.000 2.002 221 K HA -0.083 4.237 4.320 -0.000 0.000 0.209 221 K C 2.149 178.818 176.600 0.116 0.000 1.048 221 K CA 1.769 58.098 56.287 0.070 0.000 0.930 221 K CB -0.430 32.102 32.500 0.053 0.000 0.714 221 K HN -0.088 nan 8.250 nan 0.000 0.438 222 S N -0.151 115.619 115.700 0.116 0.000 2.383 222 S HA -0.082 4.388 4.470 -0.000 0.000 0.227 222 S C 1.947 176.756 174.600 0.349 0.000 1.026 222 S CA 1.178 59.495 58.200 0.196 0.000 0.981 222 S CB -0.285 62.933 63.200 0.030 0.000 0.818 222 S HN 0.135 nan 8.310 nan 0.000 0.472 223 V N 2.186 122.240 119.914 0.232 0.000 2.295 223 V HA -0.197 3.923 4.120 -0.000 0.000 0.246 223 V C 2.438 178.742 176.094 0.349 0.000 1.049 223 V CA 1.478 63.947 62.300 0.281 0.000 1.024 223 V CB -0.555 31.331 31.823 0.104 0.000 0.648 223 V HN 0.453 nan 8.190 nan 0.000 0.447 224 M N -0.442 119.279 119.600 0.203 0.000 2.086 224 M HA -0.158 4.322 4.480 -0.000 0.000 0.261 224 M C 2.066 178.430 176.300 0.107 0.000 1.067 224 M CA 1.720 57.101 55.300 0.136 0.000 1.116 224 M CB -1.303 31.348 32.600 0.084 0.000 1.348 224 M HN 0.391 nan 8.290 nan 0.000 0.407 225 D N -0.097 120.385 120.400 0.137 0.000 2.117 225 D HA -0.100 4.540 4.640 -0.000 0.000 0.197 225 D C 1.961 178.225 176.300 -0.060 0.000 0.987 225 D CA 1.729 55.772 54.000 0.072 0.000 0.829 225 D CB -0.431 40.461 40.800 0.154 0.000 0.961 225 D HN 0.458 nan 8.370 nan 0.000 0.460 226 G N 0.576 109.396 108.800 0.035 0.000 2.464 226 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.217 226 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.217 226 G C 1.711 176.349 174.900 -0.436 0.000 1.138 226 G CA 0.840 45.767 45.100 -0.289 0.000 0.793 226 G HN 0.358 nan 8.290 nan 0.000 0.539 227 A N 1.221 123.884 122.820 -0.261 0.000 1.940 227 A HA -0.043 4.277 4.320 -0.000 0.000 0.219 227 A C 2.284 179.657 177.584 -0.352 0.000 1.176 227 A CA 1.942 53.744 52.037 -0.391 0.000 0.631 227 A CB -0.322 18.643 19.000 -0.059 0.000 0.814 227 A HN 0.389 nan 8.150 nan 0.000 0.446 228 K N -0.312 119.938 120.400 -0.251 0.000 2.097 228 K HA -0.000 4.320 4.320 -0.000 0.000 0.205 228 K C 2.247 178.686 176.600 -0.267 0.000 1.050 228 K CA 1.077 57.248 56.287 -0.194 0.000 0.938 228 K CB -0.301 32.148 32.500 -0.085 0.000 0.718 228 K HN 0.431 nan 8.250 nan 0.000 0.442 229 A N 0.988 123.550 122.820 -0.431 0.000 1.969 229 A HA -0.083 4.237 4.320 -0.000 0.000 0.218 229 A C 2.336 179.706 177.584 -0.357 0.000 1.169 229 A CA 1.130 52.853 52.037 -0.523 0.000 0.635 229 A CB -0.455 17.847 19.000 -1.164 0.000 0.810 229 A HN 0.059 nan 8.150 nan 0.000 0.445 230 V N -0.025 119.672 119.914 -0.362 0.000 2.379 230 V HA -0.206 3.914 4.120 -0.000 0.000 0.245 230 V C 2.520 178.462 176.094 -0.254 0.000 1.044 230 V CA 1.764 63.917 62.300 -0.245 0.000 1.036 230 V CB -0.684 30.905 31.823 -0.389 0.000 0.664 230 V HN 0.562 nan 8.190 nan 0.000 0.453 231 L N -0.287 120.709 121.223 -0.378 0.000 2.093 231 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 231 L C 2.388 179.065 176.870 -0.321 0.000 1.085 231 L CA 1.438 55.956 54.840 -0.537 0.000 0.755 231 L CB -0.684 40.678 42.059 -1.161 0.000 0.904 231 L HN 0.357 nan 8.230 nan 0.000 0.435 232 D N -0.573 119.741 120.400 -0.144 0.000 2.117 232 D HA -0.149 4.491 4.640 -0.000 0.000 0.197 232 D C 2.127 178.415 176.300 -0.020 0.000 0.987 232 D CA 1.736 55.757 54.000 0.034 0.000 0.829 232 D CB -0.120 40.684 40.800 0.007 0.000 0.961 232 D HN 0.286 nan 8.370 nan 0.000 0.460 233 T N 1.387 115.900 114.554 -0.067 0.000 2.746 233 T HA -0.065 4.285 4.350 -0.000 0.000 0.267 233 T C 2.193 176.867 174.700 -0.043 0.000 1.039 233 T CA 0.366 62.437 62.100 -0.047 0.000 1.142 233 T CB -0.250 68.594 68.868 -0.038 0.000 0.866 233 T HN 0.121 nan 8.240 nan 0.000 0.444 234 L N 1.309 122.491 121.223 -0.068 0.000 2.131 234 L HA -0.084 4.256 4.340 -0.000 0.000 0.210 234 L C 2.540 179.389 176.870 -0.035 0.000 1.092 234 L CA 1.477 56.280 54.840 -0.062 0.000 0.759 234 L CB -0.570 41.432 42.059 -0.096 0.000 0.903 234 L HN 0.467 nan 8.230 nan 0.000 0.435 235 T N -4.547 110.004 114.554 -0.005 0.000 3.122 235 T HA 0.106 4.456 4.350 -0.000 0.000 0.250 235 T C 0.856 175.572 174.700 0.027 0.000 1.067 235 T CA 0.088 62.210 62.100 0.037 0.000 0.966 235 T CB -0.081 68.869 68.868 0.136 0.000 1.002 235 T HN 0.279 nan 8.240 nan 0.000 0.542 236 S N 0.000 115.705 115.700 0.009 0.000 2.498 236 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 236 S CA 0.000 58.201 58.200 0.002 0.000 1.107 236 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 236 S HN 0.000 nan 8.310 nan 0.000 0.517