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 1c79_1_B DATA FIRST_RESID 9 DATA SEQUENCE YKKGDDASYF EPTGPYLMVN VTGVDGKGNE LLSPHYVEFP IKPGTTLTKE DATA SEQUENCE KIEYYVEWAL DATAYKEFRV VELDPSAKIE VTYYDKNKKK EETKSFPITE DATA SEQUENCE KGFVVPDLSE HIKNPGFNLI TKVVIEKK 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 9 Y HA 0.000 nan 4.550 nan 0.000 0.201 9 Y C 0.000 175.907 175.900 0.012 0.000 1.272 9 Y CA 0.000 58.105 58.100 0.009 0.000 1.940 9 Y CB 0.000 38.465 38.460 0.009 0.000 1.050 10 K N 1.457 121.935 120.400 0.129 0.000 4.085 10 K HA 0.470 4.789 4.320 -0.000 0.000 0.195 10 K C -0.020 176.635 176.600 0.092 0.000 1.134 10 K CA -0.395 55.947 56.287 0.091 0.000 1.809 10 K CB 0.451 32.983 32.500 0.054 0.000 2.561 10 K HN 0.616 nan 8.250 nan 0.000 0.604 11 K N 0.522 120.968 120.400 0.078 0.000 2.726 11 K HA 0.245 4.565 4.320 -0.000 0.000 0.209 11 K C -0.902 175.746 176.600 0.081 0.000 1.082 11 K CA 0.063 56.399 56.287 0.083 0.000 1.081 11 K CB 1.165 33.718 32.500 0.088 0.000 0.830 11 K HN 0.760 nan 8.250 nan 0.000 0.470 12 G N 1.956 110.799 108.800 0.073 0.000 2.999 12 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.686 12 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.686 12 G C -0.493 174.441 174.900 0.056 0.000 1.057 12 G CA -0.715 44.424 45.100 0.065 0.000 0.784 12 G HN 0.266 nan 8.290 nan 0.000 0.575 13 D N 1.152 121.578 120.400 0.043 0.000 1.658 13 D HA 0.117 4.757 4.640 -0.000 0.000 0.319 13 D C 1.872 178.193 176.300 0.036 0.000 1.076 13 D CA 0.759 54.778 54.000 0.031 0.000 0.860 13 D CB -0.039 40.773 40.800 0.019 0.000 1.368 13 D HN 0.501 nan 8.370 nan 0.000 0.468 14 D N -0.349 120.068 120.400 0.028 0.000 2.397 14 D HA 0.066 4.706 4.640 -0.000 0.000 0.219 14 D C -0.389 175.927 176.300 0.026 0.000 0.975 14 D CA 1.199 55.214 54.000 0.024 0.000 0.940 14 D CB -0.393 40.420 40.800 0.022 0.000 0.884 14 D HN 0.493 nan 8.370 nan 0.000 0.505 15 A N -1.259 121.582 122.820 0.035 0.000 2.435 15 A HA -0.135 4.185 4.320 -0.000 0.000 0.686 15 A C 0.530 178.138 177.584 0.041 0.000 0.138 15 A CA 0.369 52.421 52.037 0.026 0.000 0.024 15 A CB -1.320 17.673 19.000 -0.012 0.000 3.974 15 A HN 0.192 nan 8.150 nan 0.000 0.548 16 S N 0.217 115.948 115.700 0.051 0.000 2.559 16 S HA 0.266 4.736 4.470 -0.000 0.000 0.282 16 S C 0.888 175.528 174.600 0.066 0.000 1.336 16 S CA 0.975 59.238 58.200 0.106 0.000 1.037 16 S CB 0.128 63.396 63.200 0.113 0.000 0.853 16 S HN 1.840 nan 8.310 nan 0.000 0.523 17 Y N 4.069 124.330 120.300 -0.065 0.000 2.500 17 Y HA 0.366 4.916 4.550 -0.000 0.000 0.270 17 Y C -0.267 175.332 175.900 -0.502 0.000 1.134 17 Y CA -0.173 57.742 58.100 -0.307 0.000 1.293 17 Y CB -0.070 38.120 38.460 -0.449 0.000 1.063 17 Y HN 0.561 nan 8.280 nan 0.000 0.534 18 F N 0.750 120.516 119.950 -0.307 0.000 2.456 18 F HA 0.325 4.852 4.527 -0.000 0.000 0.364 18 F C 0.609 176.262 175.800 -0.245 0.000 1.092 18 F CA -1.233 56.552 58.000 -0.358 0.000 1.125 18 F CB -0.117 38.768 39.000 -0.192 0.000 1.543 18 F HN -0.259 nan 8.300 nan 0.000 0.504 19 E N 1.400 121.621 120.200 0.034 0.000 2.354 19 E HA 0.239 4.589 4.350 -0.000 0.000 0.269 19 E C -2.464 174.084 176.600 -0.086 0.000 1.036 19 E CA -1.806 54.551 56.400 -0.072 0.000 0.876 19 E CB 0.669 30.352 29.700 -0.028 0.000 1.009 19 E HN 0.118 nan 8.360 nan 0.000 0.416 20 P HA -0.013 nan 4.420 nan 0.000 0.270 20 P C -0.149 177.136 177.300 -0.025 0.000 1.227 20 P CA 0.095 63.088 63.100 -0.178 0.000 0.788 20 P CB 0.582 32.026 31.700 -0.425 0.000 0.926 21 T N -2.978 111.595 114.554 0.031 0.000 3.084 21 T HA 0.482 4.831 4.350 -0.000 0.000 0.270 21 T C 0.564 175.320 174.700 0.094 0.000 1.008 21 T CA -0.250 61.884 62.100 0.057 0.000 0.900 21 T CB -0.268 68.618 68.868 0.029 0.000 1.084 21 T HN 0.488 nan 8.240 nan 0.000 0.538 22 G N 1.276 110.161 108.800 0.141 0.000 2.733 22 G HA2 0.678 4.638 3.960 -0.000 0.000 0.288 22 G HA3 0.678 4.638 3.960 -0.000 0.000 0.288 22 G C -3.330 171.743 174.900 0.289 0.000 1.373 22 G CA -2.044 43.157 45.100 0.168 0.000 0.895 22 G HN -0.091 nan 8.290 nan 0.000 0.479 23 P HA 0.307 nan 4.420 nan 0.000 0.267 23 P C -1.273 176.245 177.300 0.364 0.000 1.200 23 P CA 0.397 63.668 63.100 0.285 0.000 0.772 23 P CB 0.255 32.097 31.700 0.236 0.000 0.855 24 Y N 0.585 121.020 120.300 0.226 0.000 2.609 24 Y HA 0.695 5.245 4.550 -0.000 0.000 0.336 24 Y C -1.877 174.147 175.900 0.207 0.000 1.129 24 Y CA -1.868 56.331 58.100 0.165 0.000 1.040 24 Y CB 0.655 39.184 38.460 0.113 0.000 1.310 24 Y HN 0.154 nan 8.280 nan 0.000 0.460 25 L N 3.386 124.739 121.223 0.217 0.000 2.282 25 L HA 0.645 4.985 4.340 -0.000 0.000 0.288 25 L C -1.075 175.893 176.870 0.164 0.000 1.033 25 L CA -0.872 54.039 54.840 0.117 0.000 0.807 25 L CB 1.287 43.320 42.059 -0.043 0.000 1.209 25 L HN 0.811 nan 8.230 nan 0.000 0.423 26 M N 5.467 125.129 119.600 0.104 0.000 2.129 26 M HA 0.429 4.909 4.480 -0.000 0.000 0.348 26 M C -0.928 175.358 176.300 -0.023 0.000 1.116 26 M CA -0.646 54.653 55.300 -0.001 0.000 1.022 26 M CB 1.670 34.363 32.600 0.154 0.000 1.599 26 M HN 0.299 nan 8.290 nan 0.000 0.449 27 V N 4.008 123.841 119.914 -0.135 0.000 2.370 27 V HA 0.315 4.435 4.120 -0.000 0.000 0.283 27 V C -0.130 175.944 176.094 -0.033 0.000 1.023 27 V CA -0.691 61.609 62.300 0.001 0.000 0.857 27 V CB 1.314 33.223 31.823 0.143 0.000 0.985 27 V HN 0.762 nan 8.190 nan 0.000 0.443 28 N N 4.038 122.780 118.700 0.070 0.000 2.626 28 N HA 0.437 5.177 4.740 -0.000 0.000 0.242 28 N C -0.798 174.773 175.510 0.103 0.000 1.005 28 N CA -0.033 53.085 53.050 0.113 0.000 0.905 28 N CB 2.055 40.628 38.487 0.142 0.000 1.128 28 N HN 0.587 nan 8.380 nan 0.000 0.512 29 V N -0.150 119.834 119.914 0.116 0.000 2.628 29 V HA 0.670 4.790 4.120 -0.000 0.000 0.306 29 V C 0.225 176.378 176.094 0.097 0.000 1.045 29 V CA -0.539 61.826 62.300 0.108 0.000 0.905 29 V CB 1.841 33.737 31.823 0.122 0.000 0.997 29 V HN 0.260 nan 8.190 nan 0.000 0.436 30 T N 3.544 118.131 114.554 0.054 0.000 2.770 30 T HA 0.692 5.042 4.350 -0.000 0.000 0.283 30 T C 0.296 174.986 174.700 -0.017 0.000 0.988 30 T CA 0.007 62.120 62.100 0.021 0.000 0.957 30 T CB 1.221 70.100 68.868 0.018 0.000 0.930 30 T HN 1.284 nan 8.240 nan 0.000 0.443 31 G N 2.183 110.939 108.800 -0.075 0.000 2.335 31 G HA2 0.608 4.568 3.960 -0.000 0.000 0.316 31 G HA3 0.608 4.568 3.960 -0.000 0.000 0.316 31 G C -0.141 174.665 174.900 -0.156 0.000 1.129 31 G CA -0.589 44.429 45.100 -0.136 0.000 0.899 31 G HN 0.779 nan 8.290 nan 0.000 0.448 32 V N 0.139 119.993 119.914 -0.100 0.000 3.158 32 V HA 0.850 4.970 4.120 -0.000 0.000 0.315 32 V C -0.329 175.734 176.094 -0.051 0.000 1.148 32 V CA -1.105 61.148 62.300 -0.078 0.000 1.042 32 V CB 2.016 33.816 31.823 -0.039 0.000 1.101 32 V HN 0.703 nan 8.190 nan 0.000 0.448 33 D N 0.548 120.934 120.400 -0.023 0.000 2.529 33 D HA 0.406 5.045 4.640 -0.000 0.000 0.273 33 D C 1.245 177.555 176.300 0.016 0.000 1.197 33 D CA 0.023 54.034 54.000 0.018 0.000 1.070 33 D CB 0.666 41.491 40.800 0.041 0.000 1.134 33 D HN 0.822 nan 8.370 nan 0.000 0.590 34 G N -1.290 107.525 108.800 0.025 0.000 2.653 34 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.212 34 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.212 34 G C 0.805 175.711 174.900 0.011 0.000 1.138 34 G CA 0.210 45.320 45.100 0.015 0.000 0.782 34 G HN 0.426 nan 8.290 nan 0.000 0.535 35 K N -0.570 119.837 120.400 0.011 0.000 2.469 35 K HA 0.275 4.594 4.320 -0.000 0.000 0.204 35 K C 1.375 177.978 176.600 0.004 0.000 1.047 35 K CA 0.181 56.473 56.287 0.009 0.000 1.072 35 K CB 1.000 33.507 32.500 0.012 0.000 0.863 35 K HN 0.185 nan 8.250 nan 0.000 0.530 36 G N 2.095 110.896 108.800 0.001 0.000 2.166 36 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.260 36 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.260 36 G C -0.170 174.725 174.900 -0.007 0.000 0.986 36 G CA -0.021 45.076 45.100 -0.004 0.000 0.683 36 G HN 0.290 nan 8.290 nan 0.000 0.527 37 N N 0.701 119.397 118.700 -0.005 0.000 2.518 37 N HA 0.300 5.040 4.740 -0.000 0.000 0.266 37 N C 0.240 175.735 175.510 -0.026 0.000 1.196 37 N CA 0.079 53.125 53.050 -0.007 0.000 0.947 37 N CB 0.998 39.487 38.487 0.003 0.000 1.098 37 N HN 0.649 nan 8.380 nan 0.000 0.450 38 E N 2.069 122.252 120.200 -0.028 0.000 2.259 38 E HA 0.144 4.494 4.350 -0.000 0.000 0.281 38 E C 0.345 176.898 176.600 -0.078 0.000 1.027 38 E CA -0.307 56.062 56.400 -0.051 0.000 0.838 38 E CB 0.626 30.308 29.700 -0.030 0.000 1.066 38 E HN 0.486 nan 8.360 nan 0.000 0.401 39 L N 3.770 124.892 121.223 -0.169 0.000 2.445 39 L HA 0.250 4.590 4.340 -0.000 0.000 0.207 39 L C 0.196 176.908 176.870 -0.263 0.000 1.053 39 L CA -0.044 54.630 54.840 -0.276 0.000 0.841 39 L CB 0.319 42.006 42.059 -0.620 0.000 1.074 39 L HN 0.443 nan 8.230 nan 0.000 0.479 40 L N 0.707 121.769 121.223 -0.268 0.000 2.372 40 L HA 0.387 4.727 4.340 -0.000 0.000 0.274 40 L C 0.219 177.066 176.870 -0.037 0.000 0.988 40 L CA -0.391 54.373 54.840 -0.128 0.000 0.833 40 L CB 1.652 43.602 42.059 -0.182 0.000 1.236 40 L HN 0.076 nan 8.230 nan 0.000 0.410 41 S N 4.252 119.961 115.700 0.015 0.000 2.600 41 S HA 0.553 5.023 4.470 -0.000 0.000 0.265 41 S C -2.460 172.188 174.600 0.079 0.000 1.325 41 S CA -1.029 57.192 58.200 0.036 0.000 1.002 41 S CB 0.109 63.333 63.200 0.041 0.000 0.921 41 S HN 0.574 nan 8.310 nan 0.000 0.554 42 P HA -0.057 nan 4.420 nan 0.000 0.258 42 P C -0.733 176.675 177.300 0.181 0.000 1.136 42 P CA 1.174 64.342 63.100 0.113 0.000 0.761 42 P CB -0.167 31.583 31.700 0.084 0.000 0.724 43 H N 3.041 122.170 119.070 0.098 0.000 2.589 43 H HA 0.508 5.064 4.556 -0.000 0.000 0.351 43 H C -1.779 173.648 175.328 0.166 0.000 1.074 43 H CA -0.887 55.233 56.048 0.120 0.000 1.203 43 H CB 0.646 30.465 29.762 0.095 0.000 1.558 43 H HN 0.294 nan 8.280 nan 0.000 0.522 44 Y N 5.430 125.443 120.300 -0.477 0.000 2.377 44 Y HA 0.634 5.184 4.550 -0.000 0.000 0.339 44 Y C -1.569 174.066 175.900 -0.442 0.000 1.011 44 Y CA -0.540 57.361 58.100 -0.332 0.000 1.093 44 Y CB 1.037 39.412 38.460 -0.142 0.000 1.201 44 Y HN 0.547 nan 8.280 nan 0.000 0.455 45 V N 5.093 124.510 119.914 -0.829 0.000 3.087 45 V HA 0.370 4.490 4.120 -0.000 0.000 0.306 45 V C -1.303 174.302 176.094 -0.815 0.000 1.187 45 V CA -1.161 60.723 62.300 -0.693 0.000 0.999 45 V CB 2.360 33.884 31.823 -0.499 0.000 1.049 45 V HN 0.774 nan 8.190 nan 0.000 0.431 46 E N 2.010 121.816 120.200 -0.658 0.000 2.212 46 E HA 0.713 5.063 4.350 -0.000 0.000 0.268 46 E C -1.901 174.422 176.600 -0.461 0.000 0.902 46 E CA -0.425 55.732 56.400 -0.404 0.000 0.779 46 E CB 2.457 32.027 29.700 -0.217 0.000 1.172 46 E HN 0.468 nan 8.360 nan 0.000 0.409 47 F N 2.689 122.661 119.950 0.037 0.000 2.547 47 F HA 0.354 4.881 4.527 -0.000 0.000 0.316 47 F C -2.205 173.649 175.800 0.090 0.000 1.121 47 F CA -2.396 55.640 58.000 0.061 0.000 0.911 47 F CB 1.738 40.740 39.000 0.003 0.000 1.179 47 F HN 0.212 nan 8.300 nan 0.000 0.443 48 P HA 0.402 nan 4.420 nan 0.000 0.275 48 P C -0.824 176.593 177.300 0.194 0.000 1.228 48 P CA -0.040 63.200 63.100 0.233 0.000 0.786 48 P CB 1.558 33.361 31.700 0.173 0.000 0.927 49 I N -1.812 118.846 120.570 0.147 0.000 3.042 49 I HA 0.639 4.809 4.170 -0.000 0.000 0.310 49 I C -0.686 175.458 176.117 0.045 0.000 1.117 49 I CA -1.520 59.818 61.300 0.063 0.000 1.003 49 I CB 2.901 40.870 38.000 -0.052 0.000 1.228 49 I HN 0.121 nan 8.210 nan 0.000 0.443 50 K N 3.496 123.899 120.400 0.005 0.000 2.244 50 K HA 0.605 4.925 4.320 -0.000 0.000 0.260 50 K C -2.715 173.858 176.600 -0.045 0.000 0.951 50 K CA -1.727 54.562 56.287 0.003 0.000 0.826 50 K CB 1.840 34.347 32.500 0.012 0.000 1.108 50 K HN 0.351 nan 8.250 nan 0.000 0.433 51 P HA 0.087 nan 4.420 nan 0.000 0.269 51 P C 0.182 177.450 177.300 -0.054 0.000 1.209 51 P CA 0.604 63.676 63.100 -0.047 0.000 0.776 51 P CB 0.817 32.519 31.700 0.004 0.000 0.876 52 G N 0.636 109.389 108.800 -0.079 0.000 2.195 52 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.224 52 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.224 52 G C 0.293 175.134 174.900 -0.099 0.000 0.990 52 G CA -0.101 44.959 45.100 -0.068 0.000 0.639 52 G HN 0.608 nan 8.290 nan 0.000 0.514 53 T N 2.075 116.544 114.554 -0.141 0.000 2.897 53 T HA 0.525 4.875 4.350 -0.000 0.000 0.294 53 T C 0.360 174.907 174.700 -0.255 0.000 1.004 53 T CA 0.671 62.673 62.100 -0.163 0.000 1.106 53 T CB 1.339 70.113 68.868 -0.157 0.000 0.949 53 T HN 0.190 nan 8.240 nan 0.000 0.520 54 T N 4.291 118.711 114.554 -0.223 0.000 2.733 54 T HA 0.375 4.724 4.350 -0.000 0.000 0.294 54 T C 0.125 174.619 174.700 -0.345 0.000 0.956 54 T CA -0.491 61.435 62.100 -0.289 0.000 0.987 54 T CB 0.019 68.785 68.868 -0.171 0.000 0.920 54 T HN 0.324 nan 8.240 nan 0.000 0.470 55 L N 4.911 125.766 121.223 -0.613 0.000 2.268 55 L HA 0.358 4.698 4.340 -0.000 0.000 0.289 55 L C 1.234 177.918 176.870 -0.309 0.000 1.064 55 L CA -0.665 53.876 54.840 -0.498 0.000 0.824 55 L CB 0.451 42.055 42.059 -0.760 0.000 1.202 55 L HN 0.719 nan 8.230 nan 0.000 0.433 56 T N -1.521 112.954 114.554 -0.132 0.000 2.912 56 T HA 0.219 4.569 4.350 -0.000 0.000 0.280 56 T C 0.994 175.694 174.700 -0.001 0.000 0.989 56 T CA -0.833 61.240 62.100 -0.045 0.000 0.995 56 T CB 1.944 70.792 68.868 -0.034 0.000 1.077 56 T HN 0.557 nan 8.240 nan 0.000 0.531 57 K N 0.190 120.602 120.400 0.021 0.000 2.063 57 K HA -0.208 4.112 4.320 -0.000 0.000 0.208 57 K C 2.077 178.662 176.600 -0.024 0.000 1.048 57 K CA 1.830 58.126 56.287 0.016 0.000 0.928 57 K CB -0.179 32.329 32.500 0.014 0.000 0.713 57 K HN 0.812 nan 8.250 nan 0.000 0.442 58 E N 0.423 120.607 120.200 -0.027 0.000 2.106 58 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 58 E C 1.799 178.383 176.600 -0.027 0.000 0.984 58 E CA 1.157 57.528 56.400 -0.048 0.000 0.806 58 E CB 0.196 29.899 29.700 0.004 0.000 0.750 58 E HN 0.266 nan 8.360 nan 0.000 0.458 59 K N 0.243 120.642 120.400 -0.003 0.000 2.057 59 K HA -0.129 4.191 4.320 -0.000 0.000 0.207 59 K C 2.091 178.674 176.600 -0.027 0.000 1.049 59 K CA 1.001 57.274 56.287 -0.024 0.000 0.931 59 K CB -0.014 32.473 32.500 -0.023 0.000 0.714 59 K HN 0.149 nan 8.250 nan 0.000 0.440 60 I N 1.829 122.416 120.570 0.028 0.000 2.163 60 I HA -0.255 3.915 4.170 -0.000 0.000 0.243 60 I C 2.013 178.108 176.117 -0.037 0.000 1.085 60 I CA 1.620 62.961 61.300 0.068 0.000 1.347 60 I CB -1.095 36.944 38.000 0.065 0.000 1.044 60 I HN 0.257 nan 8.210 nan 0.000 0.408 61 E N -0.142 119.975 120.200 -0.138 0.000 2.097 61 E HA -0.259 4.091 4.350 -0.000 0.000 0.196 61 E C 2.302 178.640 176.600 -0.438 0.000 1.000 61 E CA 1.601 57.841 56.400 -0.266 0.000 0.804 61 E CB -0.237 29.251 29.700 -0.353 0.000 0.740 61 E HN 0.519 nan 8.360 nan 0.000 0.454 62 Y N -1.006 119.007 120.300 -0.479 0.000 2.242 62 Y HA -0.218 4.332 4.550 -0.000 0.000 0.291 62 Y C 1.982 177.165 175.900 -1.195 0.000 1.137 62 Y CA 1.193 58.716 58.100 -0.961 0.000 1.181 62 Y CB -0.141 37.582 38.460 -1.228 0.000 0.989 62 Y HN 0.131 nan 8.280 nan 0.000 0.527 63 Y N -0.932 119.004 120.300 -0.607 0.000 2.224 63 Y HA -0.268 4.281 4.550 -0.000 0.000 0.289 63 Y C 2.576 178.410 175.900 -0.109 0.000 1.146 63 Y CA 1.314 59.150 58.100 -0.441 0.000 1.182 63 Y CB -0.431 37.800 38.460 -0.382 0.000 0.983 63 Y HN 0.071 nan 8.280 nan 0.000 0.524 64 V N -1.734 118.224 119.914 0.072 0.000 2.427 64 V HA -0.230 3.890 4.120 -0.000 0.000 0.248 64 V C 1.780 177.959 176.094 0.142 0.000 1.051 64 V CA 2.121 64.507 62.300 0.144 0.000 1.048 64 V CB -0.628 31.243 31.823 0.080 0.000 0.666 64 V HN 0.384 nan 8.190 nan 0.000 0.456 65 E N -0.457 119.741 120.200 -0.003 0.000 2.077 65 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 65 E C 2.005 178.764 176.600 0.264 0.000 0.989 65 E CA 2.040 58.469 56.400 0.048 0.000 0.800 65 E CB -0.212 29.418 29.700 -0.116 0.000 0.746 65 E HN 0.799 nan 8.360 nan 0.000 0.452 66 W N 0.152 121.576 121.300 0.207 0.000 2.402 66 W HA 0.013 4.673 4.660 -0.000 0.000 0.286 66 W C 2.324 179.086 176.519 0.407 0.000 1.221 66 W CA 0.829 58.340 57.345 0.277 0.000 1.257 66 W CB -1.109 28.497 29.460 0.243 0.000 1.120 66 W HN 0.197 nan 8.180 nan 0.000 0.551 67 A N 0.357 123.594 122.820 0.694 0.000 1.933 67 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 67 A C 2.108 179.947 177.584 0.427 0.000 1.175 67 A CA 1.387 53.759 52.037 0.559 0.000 0.628 67 A CB -1.003 18.283 19.000 0.477 0.000 0.814 67 A HN 0.247 nan 8.150 nan 0.000 0.444 68 L N -0.400 121.022 121.223 0.332 0.000 2.275 68 L HA -0.132 4.208 4.340 -0.000 0.000 0.215 68 L C 1.293 178.277 176.870 0.189 0.000 1.119 68 L CA 0.785 55.757 54.840 0.220 0.000 0.790 68 L CB -0.557 41.620 42.059 0.197 0.000 0.919 68 L HN 0.282 nan 8.230 nan 0.000 0.443 69 D N 0.711 121.260 120.400 0.248 0.000 2.350 69 D HA -0.079 4.561 4.640 -0.000 0.000 0.216 69 D C 1.608 177.989 176.300 0.135 0.000 0.968 69 D CA 0.928 55.046 54.000 0.197 0.000 0.894 69 D CB 0.234 41.172 40.800 0.230 0.000 0.909 69 D HN 0.286 nan 8.370 nan 0.000 0.520 70 A N 0.417 123.321 122.820 0.140 0.000 2.577 70 A HA 0.313 4.633 4.320 -0.000 0.000 0.280 70 A C 0.824 178.401 177.584 -0.011 0.000 1.331 70 A CA -0.069 52.026 52.037 0.096 0.000 0.935 70 A CB -0.190 18.917 19.000 0.179 0.000 1.082 70 A HN 0.198 nan 8.150 nan 0.000 0.525 71 T N -6.065 108.460 114.554 -0.049 0.000 2.804 71 T HA 0.598 4.947 4.350 -0.000 0.000 0.290 71 T C 1.008 175.634 174.700 -0.122 0.000 1.099 71 T CA 0.158 62.185 62.100 -0.122 0.000 1.011 71 T CB 1.155 69.919 68.868 -0.174 0.000 1.291 71 T HN 0.556 nan 8.240 nan 0.000 0.523 72 A N -0.494 122.184 122.820 -0.237 0.000 2.178 72 A HA 0.117 4.437 4.320 -0.000 0.000 0.218 72 A C 0.885 178.081 177.584 -0.647 0.000 1.157 72 A CA 0.869 52.637 52.037 -0.449 0.000 0.689 72 A CB -1.122 17.494 19.000 -0.641 0.000 0.787 72 A HN 0.789 nan 8.150 nan 0.000 0.465 73 Y N 0.053 120.256 120.300 -0.163 0.000 2.708 73 Y HA 0.150 4.700 4.550 -0.000 0.000 0.287 73 Y C 1.687 177.615 175.900 0.048 0.000 1.145 73 Y CA 0.022 57.980 58.100 -0.237 0.000 1.249 73 Y CB -0.125 37.991 38.460 -0.572 0.000 1.152 73 Y HN 0.477 nan 8.280 nan 0.000 0.532 74 K N -0.647 119.835 120.400 0.137 0.000 2.209 74 K HA -0.141 4.179 4.320 -0.000 0.000 0.204 74 K C 0.820 177.562 176.600 0.237 0.000 1.048 74 K CA 1.508 57.904 56.287 0.182 0.000 0.940 74 K CB 0.058 32.632 32.500 0.123 0.000 0.729 74 K HN 0.109 nan 8.250 nan 0.000 0.451 75 E N 0.343 120.716 120.200 0.288 0.000 2.502 75 E HA 0.099 4.449 4.350 -0.000 0.000 0.194 75 E C -0.419 176.355 176.600 0.291 0.000 1.062 75 E CA 0.180 56.727 56.400 0.245 0.000 0.867 75 E CB -0.043 29.759 29.700 0.171 0.000 0.888 75 E HN 0.195 nan 8.360 nan 0.000 0.510 76 F N 0.817 120.838 119.950 0.118 0.000 2.378 76 F HA 0.347 4.874 4.527 -0.000 0.000 0.325 76 F C 1.176 177.021 175.800 0.075 0.000 1.097 76 F CA -0.577 57.488 58.000 0.109 0.000 1.079 76 F CB 0.699 39.792 39.000 0.156 0.000 1.240 76 F HN -0.355 nan 8.300 nan 0.000 0.519 77 R N 0.369 120.983 120.500 0.190 0.000 2.787 77 R HA 0.552 4.892 4.340 -0.000 0.000 0.271 77 R C -1.316 175.024 176.300 0.066 0.000 0.993 77 R CA -1.104 55.049 56.100 0.088 0.000 0.993 77 R CB 1.710 32.023 30.300 0.021 0.000 1.155 77 R HN 0.344 nan 8.270 nan 0.000 0.486 78 V N 2.605 122.512 119.914 -0.012 0.000 2.455 78 V HA 0.054 4.174 4.120 -0.000 0.000 0.273 78 V C 1.223 177.283 176.094 -0.056 0.000 1.045 78 V CA 0.096 62.373 62.300 -0.039 0.000 0.976 78 V CB 1.405 33.165 31.823 -0.105 0.000 0.993 78 V HN 0.537 nan 8.190 nan 0.000 0.475 79 V N 4.302 124.200 119.914 -0.026 0.000 2.492 79 V HA 0.199 4.319 4.120 -0.000 0.000 0.241 79 V C 0.715 176.787 176.094 -0.037 0.000 1.041 79 V CA 1.054 63.336 62.300 -0.029 0.000 1.057 79 V CB 0.151 31.970 31.823 -0.006 0.000 0.711 79 V HN 0.888 nan 8.190 nan 0.000 0.468 80 E N -0.691 119.491 120.200 -0.028 0.000 2.366 80 E HA 0.491 4.840 4.350 -0.000 0.000 0.278 80 E C -1.712 174.874 176.600 -0.022 0.000 0.923 80 E CA -0.659 55.725 56.400 -0.027 0.000 0.761 80 E CB 2.934 32.625 29.700 -0.015 0.000 1.231 80 E HN 0.080 nan 8.360 nan 0.000 0.443 81 L N 1.873 123.084 121.223 -0.021 0.000 2.325 81 L HA 0.315 4.655 4.340 -0.000 0.000 0.278 81 L C -0.397 176.473 176.870 -0.000 0.000 1.023 81 L CA -0.431 54.403 54.840 -0.010 0.000 0.811 81 L CB 1.360 43.412 42.059 -0.012 0.000 1.249 81 L HN 0.461 nan 8.230 nan 0.000 0.431 82 D N 5.530 125.935 120.400 0.007 0.000 2.472 82 D HA 0.001 4.641 4.640 -0.000 0.000 0.248 82 D C -1.645 174.662 176.300 0.012 0.000 1.174 82 D CA -0.969 53.037 54.000 0.009 0.000 0.883 82 D CB 1.385 42.193 40.800 0.014 0.000 1.149 82 D HN 0.391 nan 8.370 nan 0.000 0.488 83 P HA -0.102 nan 4.420 nan 0.000 0.230 83 P C 0.906 178.215 177.300 0.015 0.000 1.158 83 P CA 0.541 63.648 63.100 0.012 0.000 0.769 83 P CB 0.133 31.837 31.700 0.008 0.000 0.807 84 S N -1.412 114.295 115.700 0.013 0.000 2.593 84 S HA 0.317 4.787 4.470 -0.000 0.000 0.217 84 S C 1.071 175.681 174.600 0.018 0.000 0.966 84 S CA -0.309 57.898 58.200 0.012 0.000 0.914 84 S CB -0.773 62.431 63.200 0.008 0.000 0.776 84 S HN 0.180 nan 8.310 nan 0.000 0.523 85 A N 2.031 124.867 122.820 0.027 0.000 2.466 85 A HA 0.516 4.836 4.320 -0.000 0.000 0.238 85 A C 0.267 177.877 177.584 0.043 0.000 1.074 85 A CA -0.306 51.754 52.037 0.038 0.000 0.774 85 A CB 0.155 19.184 19.000 0.048 0.000 1.015 85 A HN 0.791 nan 8.150 nan 0.000 0.498 86 K N 0.601 121.031 120.400 0.050 0.000 2.556 86 K HA 0.646 4.966 4.320 -0.000 0.000 0.274 86 K C -1.543 175.106 176.600 0.081 0.000 0.966 86 K CA -0.912 55.403 56.287 0.047 0.000 0.865 86 K CB 1.193 33.695 32.500 0.003 0.000 1.444 86 K HN 0.297 nan 8.250 nan 0.000 0.433 87 I N 2.519 123.156 120.570 0.111 0.000 2.336 87 I HA 0.256 4.426 4.170 -0.000 0.000 0.292 87 I C -0.249 175.990 176.117 0.204 0.000 0.991 87 I CA -0.247 61.175 61.300 0.203 0.000 1.227 87 I CB 1.136 39.313 38.000 0.296 0.000 1.366 87 I HN 0.763 nan 8.210 nan 0.000 0.466 88 E N 5.487 125.790 120.200 0.172 0.000 2.288 88 E HA 0.660 5.010 4.350 -0.000 0.000 0.268 88 E C -1.345 175.307 176.600 0.087 0.000 0.885 88 E CA -0.879 55.580 56.400 0.097 0.000 0.767 88 E CB 3.325 33.028 29.700 0.004 0.000 1.220 88 E HN 0.253 nan 8.360 nan 0.000 0.427 89 V N 1.588 121.523 119.914 0.034 0.000 2.638 89 V HA 0.469 4.589 4.120 -0.000 0.000 0.306 89 V C -1.262 174.808 176.094 -0.041 0.000 1.052 89 V CA -0.126 62.102 62.300 -0.120 0.000 0.885 89 V CB 2.144 33.678 31.823 -0.481 0.000 0.999 89 V HN 0.813 nan 8.190 nan 0.000 0.424 90 T N 7.444 121.970 114.554 -0.046 0.000 2.807 90 T HA 0.754 5.104 4.350 -0.000 0.000 0.279 90 T C -1.237 173.493 174.700 0.050 0.000 0.993 90 T CA -0.097 61.975 62.100 -0.048 0.000 0.970 90 T CB 1.001 69.836 68.868 -0.056 0.000 0.950 90 T HN 0.812 nan 8.240 nan 0.000 0.441 91 Y N 0.791 121.053 120.300 -0.063 0.000 2.728 91 Y HA 0.740 5.290 4.550 -0.000 0.000 0.330 91 Y C -1.784 174.131 175.900 0.026 0.000 1.234 91 Y CA -2.029 56.065 58.100 -0.009 0.000 1.070 91 Y CB 0.983 39.430 38.460 -0.022 0.000 1.300 91 Y HN 0.518 nan 8.280 nan 0.000 0.467 92 Y N 2.290 122.629 120.300 0.064 0.000 2.342 92 Y HA 0.310 4.860 4.550 -0.000 0.000 0.338 92 Y C -0.191 175.736 175.900 0.046 0.000 0.965 92 Y CA -1.050 57.036 58.100 -0.022 0.000 1.159 92 Y CB 0.664 39.148 38.460 0.040 0.000 1.157 92 Y HN 0.771 nan 8.280 nan 0.000 0.486 93 D N 5.601 125.728 120.400 -0.456 0.000 2.383 93 D HA -0.003 4.637 4.640 -0.000 0.000 0.252 93 D C 0.761 177.001 176.300 -0.100 0.000 1.166 93 D CA 0.047 53.834 54.000 -0.355 0.000 0.879 93 D CB 1.135 41.690 40.800 -0.409 0.000 1.164 93 D HN 0.847 nan 8.370 nan 0.000 0.462 94 K N 3.169 123.786 120.400 0.362 0.000 2.296 94 K HA -0.053 4.266 4.320 -0.000 0.000 0.200 94 K C 0.812 177.510 176.600 0.163 0.000 1.048 94 K CA 0.757 57.216 56.287 0.286 0.000 0.966 94 K CB 0.197 32.876 32.500 0.298 0.000 0.754 94 K HN 0.341 nan 8.250 nan 0.000 0.466 95 N N 0.821 119.618 118.700 0.162 0.000 2.278 95 N HA -0.009 4.731 4.740 -0.000 0.000 0.181 95 N C 1.252 176.773 175.510 0.018 0.000 1.023 95 N CA 0.623 53.727 53.050 0.092 0.000 0.862 95 N CB 0.141 38.699 38.487 0.118 0.000 1.003 95 N HN 0.162 nan 8.380 nan 0.000 0.431 96 K N 0.913 121.289 120.400 -0.040 0.000 2.365 96 K HA 0.071 4.390 4.320 -0.000 0.000 0.197 96 K C -0.157 176.354 176.600 -0.149 0.000 1.042 96 K CA 0.313 56.541 56.287 -0.098 0.000 0.987 96 K CB 0.279 32.692 32.500 -0.144 0.000 0.779 96 K HN -0.108 nan 8.250 nan 0.000 0.484 97 K N 1.133 121.408 120.400 -0.209 0.000 3.150 97 K HA -0.189 4.131 4.320 -0.000 0.000 0.267 97 K C -0.747 175.605 176.600 -0.413 0.000 1.028 97 K CA 0.894 57.036 56.287 -0.241 0.000 0.753 97 K CB -1.289 31.209 32.500 -0.004 0.000 1.288 97 K HN 0.368 nan 8.250 nan 0.000 0.473 98 K N -0.490 119.473 120.400 -0.729 0.000 2.522 98 K HA 0.411 4.731 4.320 -0.000 0.000 0.275 98 K C -1.219 175.022 176.600 -0.599 0.000 1.006 98 K CA -0.940 55.045 56.287 -0.502 0.000 0.890 98 K CB 1.654 33.991 32.500 -0.272 0.000 1.475 98 K HN 0.100 nan 8.250 nan 0.000 0.441 99 E N 1.282 121.315 120.200 -0.279 0.000 2.283 99 E HA 0.099 4.448 4.350 -0.000 0.000 0.278 99 E C -1.288 175.116 176.600 -0.326 0.000 1.027 99 E CA -0.224 56.041 56.400 -0.224 0.000 0.843 99 E CB 1.367 31.028 29.700 -0.066 0.000 1.062 99 E HN 0.415 nan 8.360 nan 0.000 0.401 100 E N 1.678 121.578 120.200 -0.500 0.000 2.256 100 E HA 0.402 4.752 4.350 -0.000 0.000 0.267 100 E C -1.689 174.602 176.600 -0.515 0.000 0.892 100 E CA -0.563 55.505 56.400 -0.554 0.000 0.775 100 E CB 1.983 31.195 29.700 -0.813 0.000 1.207 100 E HN 0.306 nan 8.360 nan 0.000 0.420 101 T N 3.879 118.243 114.554 -0.316 0.000 2.928 101 T HA 0.468 4.818 4.350 -0.000 0.000 0.296 101 T C -1.186 173.411 174.700 -0.171 0.000 1.000 101 T CA -1.042 60.935 62.100 -0.205 0.000 0.989 101 T CB 0.938 69.715 68.868 -0.152 0.000 1.005 101 T HN 0.150 nan 8.240 nan 0.000 0.442 102 K N 1.782 122.099 120.400 -0.138 0.000 2.207 102 K HA 0.768 5.088 4.320 -0.000 0.000 0.255 102 K C -0.447 175.880 176.600 -0.455 0.000 0.941 102 K CA -0.805 55.315 56.287 -0.277 0.000 0.825 102 K CB 2.124 34.520 32.500 -0.175 0.000 1.119 102 K HN 0.470 nan 8.250 nan 0.000 0.430 103 S N 1.599 116.907 115.700 -0.653 0.000 2.503 103 S HA 0.743 5.213 4.470 -0.000 0.000 0.301 103 S C -1.200 172.822 174.600 -0.963 0.000 1.087 103 S CA -0.621 57.233 58.200 -0.576 0.000 1.042 103 S CB 0.469 63.489 63.200 -0.301 0.000 1.043 103 S HN 0.338 nan 8.310 nan 0.000 0.489 104 F N 3.528 123.306 119.950 -0.287 0.000 2.539 104 F HA 0.480 5.006 4.527 -0.000 0.000 0.318 104 F C -2.188 173.419 175.800 -0.322 0.000 1.135 104 F CA -1.953 55.733 58.000 -0.524 0.000 0.915 104 F CB 1.862 39.991 39.000 -1.451 0.000 1.176 104 F HN 0.306 nan 8.300 nan 0.000 0.440 105 P HA 0.373 nan 4.420 nan 0.000 0.278 105 P C -0.755 176.619 177.300 0.123 0.000 1.258 105 P CA -0.321 62.796 63.100 0.029 0.000 0.811 105 P CB 1.790 33.506 31.700 0.026 0.000 1.063 106 I N 1.475 122.118 120.570 0.121 0.000 2.321 106 I HA 0.367 4.537 4.170 -0.000 0.000 0.291 106 I C 0.966 177.151 176.117 0.114 0.000 0.998 106 I CA 0.514 61.910 61.300 0.161 0.000 1.227 106 I CB 1.013 39.086 38.000 0.123 0.000 1.368 106 I HN 0.461 nan 8.210 nan 0.000 0.466 107 T N 0.196 114.826 114.554 0.127 0.000 2.812 107 T HA 0.398 4.748 4.350 -0.000 0.000 0.294 107 T C 0.669 175.409 174.700 0.067 0.000 1.159 107 T CA -0.699 61.452 62.100 0.084 0.000 1.008 107 T CB 1.451 70.371 68.868 0.088 0.000 1.289 107 T HN 0.573 nan 8.240 nan 0.000 0.514 108 E N 0.448 120.674 120.200 0.043 0.000 2.072 108 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 108 E C 1.933 178.549 176.600 0.026 0.000 0.985 108 E CA 1.204 57.620 56.400 0.027 0.000 0.801 108 E CB -0.041 29.670 29.700 0.017 0.000 0.750 108 E HN 0.670 nan 8.360 nan 0.000 0.452 109 K N -0.177 120.246 120.400 0.038 0.000 2.148 109 K HA -0.040 4.280 4.320 -0.000 0.000 0.204 109 K C 0.805 177.425 176.600 0.034 0.000 1.050 109 K CA 1.023 57.330 56.287 0.033 0.000 0.942 109 K CB -0.136 32.390 32.500 0.043 0.000 0.724 109 K HN 0.288 nan 8.250 nan 0.000 0.446 110 G N -0.152 108.693 108.800 0.076 0.000 2.693 110 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.226 110 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.226 110 G C -0.431 174.574 174.900 0.175 0.000 1.354 110 G CA -0.118 45.036 45.100 0.089 0.000 0.873 110 G HN 0.501 nan 8.290 nan 0.000 0.562 111 F N -2.687 117.255 119.950 -0.013 0.000 2.645 111 F HA 0.759 5.286 4.527 -0.000 0.000 0.310 111 F C -0.280 175.456 175.800 -0.108 0.000 1.102 111 F CA -1.564 56.423 58.000 -0.021 0.000 0.952 111 F CB 1.288 40.308 39.000 0.033 0.000 1.326 111 F HN 0.626 nan 8.300 nan 0.000 0.456 112 V N 2.705 122.579 119.914 -0.067 0.000 2.432 112 V HA 0.342 4.462 4.120 -0.000 0.000 0.275 112 V C 0.056 176.048 176.094 -0.169 0.000 1.043 112 V CA -1.028 61.162 62.300 -0.182 0.000 0.925 112 V CB 1.025 32.816 31.823 -0.053 0.000 0.985 112 V HN 0.737 nan 8.190 nan 0.000 0.466 113 V N 8.705 128.413 119.914 -0.345 0.000 2.458 113 V HA 0.095 4.215 4.120 -0.000 0.000 0.287 113 V C -1.423 174.586 176.094 -0.142 0.000 1.009 113 V CA -0.700 61.389 62.300 -0.352 0.000 1.091 113 V CB 0.293 31.838 31.823 -0.463 0.000 0.960 113 V HN 0.786 nan 8.190 nan 0.000 0.476 114 P HA 0.196 nan 4.420 nan 0.000 0.276 114 P C -0.845 176.522 177.300 0.111 0.000 1.244 114 P CA -0.447 62.709 63.100 0.094 0.000 0.801 114 P CB 0.957 32.779 31.700 0.204 0.000 1.006 115 D N 1.054 121.499 120.400 0.075 0.000 2.313 115 D HA 0.201 4.841 4.640 -0.000 0.000 0.239 115 D C 0.297 176.620 176.300 0.039 0.000 1.142 115 D CA -0.338 53.697 54.000 0.058 0.000 0.847 115 D CB -0.028 40.790 40.800 0.030 0.000 1.082 115 D HN 0.179 nan 8.370 nan 0.000 0.480 116 L N 3.279 124.511 121.223 0.016 0.000 2.818 116 L HA 0.158 4.498 4.340 -0.000 0.000 0.243 116 L C 1.912 178.734 176.870 -0.079 0.000 1.185 116 L CA -0.258 54.532 54.840 -0.084 0.000 0.988 116 L CB -0.024 41.877 42.059 -0.263 0.000 1.292 116 L HN 0.427 nan 8.230 nan 0.000 0.519 117 S N 0.748 116.423 115.700 -0.041 0.000 2.390 117 S HA -0.336 4.133 4.470 -0.000 0.000 0.234 117 S C 1.887 176.431 174.600 -0.093 0.000 1.063 117 S CA 2.285 60.460 58.200 -0.041 0.000 1.108 117 S CB -0.126 63.059 63.200 -0.026 0.000 0.975 117 S HN 0.602 nan 8.310 nan 0.000 0.442 118 E N -0.379 119.718 120.200 -0.172 0.000 2.169 118 E HA -0.273 4.077 4.350 -0.000 0.000 0.202 118 E C 1.530 177.879 176.600 -0.419 0.000 1.016 118 E CA 1.833 58.044 56.400 -0.315 0.000 0.817 118 E CB -0.035 29.402 29.700 -0.438 0.000 0.736 118 E HN 0.758 nan 8.360 nan 0.000 0.462 119 H N -1.488 117.566 119.070 -0.026 0.000 2.506 119 H HA 0.390 4.946 4.556 -0.000 0.000 0.289 119 H C 0.242 175.597 175.328 0.045 0.000 1.009 119 H CA 0.561 56.627 56.048 0.029 0.000 1.303 119 H CB 1.142 30.935 29.762 0.051 0.000 1.453 119 H HN 0.064 nan 8.280 nan 0.000 0.526 120 I N 1.252 121.870 120.570 0.081 0.000 2.692 120 I HA 0.130 4.300 4.170 -0.000 0.000 0.293 120 I C 0.147 176.288 176.117 0.041 0.000 1.200 120 I CA -0.768 60.578 61.300 0.076 0.000 1.036 120 I CB 1.682 39.742 38.000 0.100 0.000 1.258 120 I HN 0.128 nan 8.210 nan 0.000 0.421 121 K N 4.129 124.564 120.400 0.057 0.000 2.062 121 K HA 0.007 4.327 4.320 -0.000 0.000 0.205 121 K C 0.266 176.923 176.600 0.094 0.000 1.051 121 K CA 1.136 57.459 56.287 0.060 0.000 0.941 121 K CB -0.247 32.286 32.500 0.055 0.000 0.719 121 K HN 0.651 nan 8.250 nan 0.000 0.440 122 N N 1.697 120.472 118.700 0.125 0.000 2.990 122 N HA 0.251 4.991 4.740 -0.000 0.000 0.288 122 N C -2.875 172.750 175.510 0.193 0.000 1.624 122 N CA -1.969 51.211 53.050 0.215 0.000 0.961 122 N CB 0.711 39.349 38.487 0.253 0.000 1.259 122 N HN 0.085 nan 8.380 nan 0.000 0.489 123 P HA 0.219 nan 4.420 nan 0.000 0.275 123 P C 0.272 177.323 177.300 -0.415 0.000 1.228 123 P CA -0.001 63.019 63.100 -0.134 0.000 0.786 123 P CB 1.189 32.745 31.700 -0.240 0.000 0.927 124 G N 2.099 110.555 108.800 -0.575 0.000 2.347 124 G HA2 0.470 4.430 3.960 -0.000 0.000 0.314 124 G HA3 0.470 4.430 3.960 -0.000 0.000 0.314 124 G C -1.055 173.567 174.900 -0.462 0.000 1.126 124 G CA -0.390 44.163 45.100 -0.913 0.000 0.929 124 G HN 0.265 nan 8.290 nan 0.000 0.441 125 F N 2.278 122.053 119.950 -0.292 0.000 2.390 125 F HA 0.272 4.799 4.527 -0.000 0.000 0.361 125 F C 0.698 176.483 175.800 -0.026 0.000 1.124 125 F CA -0.922 57.036 58.000 -0.070 0.000 1.149 125 F CB 1.288 40.277 39.000 -0.017 0.000 1.160 125 F HN 0.272 nan 8.300 nan 0.000 0.501 126 N N 3.806 122.592 118.700 0.143 0.000 2.444 126 N HA 0.298 5.038 4.740 -0.000 0.000 0.271 126 N C -1.420 174.175 175.510 0.141 0.000 1.069 126 N CA -0.312 52.812 53.050 0.123 0.000 0.965 126 N CB 1.158 39.696 38.487 0.086 0.000 1.092 126 N HN 0.524 nan 8.380 nan 0.000 0.476 127 L N 5.519 126.818 121.223 0.125 0.000 2.372 127 L HA 0.603 4.943 4.340 -0.000 0.000 0.273 127 L C -1.324 175.606 176.870 0.099 0.000 0.989 127 L CA -0.343 54.566 54.840 0.115 0.000 0.841 127 L CB 0.786 42.916 42.059 0.117 0.000 1.225 127 L HN 0.431 nan 8.230 nan 0.000 0.414 128 I N 5.396 126.018 120.570 0.086 0.000 2.355 128 I HA 0.654 4.824 4.170 -0.000 0.000 0.288 128 I C -0.434 175.721 176.117 0.063 0.000 0.999 128 I CA -0.110 61.236 61.300 0.076 0.000 1.163 128 I CB 1.770 39.809 38.000 0.065 0.000 1.316 128 I HN 0.754 nan 8.210 nan 0.000 0.454 129 T N 2.668 117.258 114.554 0.061 0.000 2.769 129 T HA 0.413 4.762 4.350 -0.000 0.000 0.306 129 T C -0.915 173.810 174.700 0.041 0.000 1.400 129 T CA -1.089 61.040 62.100 0.047 0.000 1.007 129 T CB 2.403 71.299 68.868 0.046 0.000 1.392 129 T HN 0.433 nan 8.240 nan 0.000 0.500 130 K N 0.967 121.384 120.400 0.027 0.000 2.259 130 K HA 0.770 5.090 4.320 -0.000 0.000 0.252 130 K C -1.162 175.444 176.600 0.010 0.000 0.936 130 K CA -0.848 55.449 56.287 0.016 0.000 0.810 130 K CB 1.550 34.056 32.500 0.010 0.000 1.143 130 K HN 0.702 nan 8.250 nan 0.000 0.427 131 V N 0.009 119.923 119.914 0.001 0.000 2.971 131 V HA 0.492 4.612 4.120 -0.000 0.000 0.309 131 V C -0.714 175.373 176.094 -0.012 0.000 1.130 131 V CA -1.140 61.158 62.300 -0.003 0.000 0.964 131 V CB 1.582 33.406 31.823 0.002 0.000 1.029 131 V HN 0.423 nan 8.190 nan 0.000 0.427 132 V N 5.072 124.982 119.914 -0.006 0.000 2.498 132 V HA 0.554 4.674 4.120 -0.000 0.000 0.279 132 V C 0.221 176.326 176.094 0.018 0.000 1.048 132 V CA -0.031 62.270 62.300 0.001 0.000 0.967 132 V CB 0.949 32.775 31.823 0.004 0.000 0.988 132 V HN 0.936 nan 8.190 nan 0.000 0.473 133 I N 2.304 122.902 120.570 0.047 0.000 2.828 133 I HA 0.954 5.124 4.170 -0.000 0.000 0.302 133 I C -0.690 175.560 176.117 0.222 0.000 1.101 133 I CA -0.763 60.612 61.300 0.125 0.000 1.031 133 I CB 2.526 40.604 38.000 0.130 0.000 1.231 133 I HN 0.793 nan 8.210 nan 0.000 0.427 134 E N 3.032 123.372 120.200 0.233 0.000 2.390 134 E HA 0.389 4.739 4.350 -0.000 0.000 0.277 134 E C -1.553 174.909 176.600 -0.230 0.000 0.939 134 E CA -1.195 55.260 56.400 0.092 0.000 0.769 134 E CB 2.173 31.876 29.700 0.006 0.000 1.251 134 E HN 0.657 nan 8.360 nan 0.000 0.450 135 K N 2.038 121.969 120.400 -0.781 0.000 2.448 135 K HA 0.038 4.358 4.320 -0.000 0.000 0.278 135 K C 0.171 176.546 176.600 -0.375 0.000 1.009 135 K CA -0.143 55.538 56.287 -1.010 0.000 0.995 135 K CB 0.832 32.752 32.500 -0.968 0.000 0.917 135 K HN 0.503 nan 8.250 nan 0.000 0.481 136 K N 0.000 120.257 120.400 -0.238 0.000 2.780 136 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 136 K CA 0.000 56.227 56.287 -0.101 0.000 0.838 136 K CB 0.000 32.481 32.500 -0.032 0.000 1.064 136 K HN 0.000 nan 8.250 nan 0.000 0.543