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 3km2_1_F DATA FIRST_RESID 1 DATA SEQUENCE ATKKAVAVLK GNSNVEGVVT LSQDDDGPTT VNVRITGLAP GLHGFHLHEY DATA SEQUENCE GDTTNGcMST GAHFNPNKLT HGAPGDEIRH AGDLGNIVAN ADGVAEVTLV DATA SEQUENCE DNQIPLTGPN SVVGRALVVH ELEDDLGKGG HELSLTTGNA GGRLAcGVVG DATA SEQUENCE LTP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.587 177.584 0.006 0.000 1.274 1 A CA 0.000 52.040 52.037 0.005 0.000 0.836 1 A CB 0.000 19.003 19.000 0.006 0.000 0.831 2 T N 2.922 117.479 114.554 0.005 0.000 2.817 2 T HA 0.451 4.800 4.350 -0.003 0.000 0.293 2 T C -0.039 174.664 174.700 0.005 0.000 0.964 2 T CA -0.096 62.007 62.100 0.006 0.000 1.085 2 T CB 0.629 69.501 68.868 0.005 0.000 0.921 2 T HN 0.447 nan 8.240 nan 0.000 0.502 3 K N 3.361 123.765 120.400 0.006 0.000 2.156 3 K HA 0.642 4.961 4.320 -0.003 0.000 0.254 3 K C -0.630 175.973 176.600 0.006 0.000 0.950 3 K CA -0.957 55.333 56.287 0.005 0.000 0.849 3 K CB 2.193 34.696 32.500 0.005 0.000 1.100 3 K HN 0.436 nan 8.250 nan 0.000 0.434 4 K N 0.349 120.752 120.400 0.004 0.000 2.469 4 K HA 0.703 5.021 4.320 -0.003 0.000 0.254 4 K C -1.374 175.227 176.600 0.003 0.000 0.939 4 K CA -0.747 55.543 56.287 0.005 0.000 0.812 4 K CB 2.467 34.969 32.500 0.004 0.000 1.301 4 K HN 0.819 nan 8.250 nan 0.000 0.433 5 A N 1.122 123.944 122.820 0.004 0.000 2.593 5 A HA 0.842 5.160 4.320 -0.003 0.000 0.290 5 A C -1.743 175.845 177.584 0.006 0.000 1.126 5 A CA -0.701 51.337 52.037 0.002 0.000 0.695 5 A CB 1.961 20.959 19.000 -0.003 0.000 1.290 5 A HN 0.407 nan 8.150 nan 0.000 0.414 6 V N -0.893 119.024 119.914 0.005 0.000 3.114 6 V HA 0.907 5.025 4.120 -0.003 0.000 0.308 6 V C -0.949 175.150 176.094 0.009 0.000 1.168 6 V CA 0.148 62.454 62.300 0.009 0.000 1.015 6 V CB 2.089 33.915 31.823 0.006 0.000 1.050 6 V HN 2.262 nan 8.190 nan 0.000 0.433 7 A N 3.804 126.634 122.820 0.016 0.000 2.422 7 A HA 0.826 5.144 4.320 -0.003 0.000 0.302 7 A C -1.526 176.067 177.584 0.015 0.000 1.041 7 A CA -0.475 51.571 52.037 0.014 0.000 0.708 7 A CB 2.011 21.026 19.000 0.024 0.000 1.257 7 A HN 1.091 nan 8.150 nan 0.000 0.414 8 V N 3.386 123.303 119.914 0.005 0.000 2.347 8 V HA 0.333 4.452 4.120 -0.003 0.000 0.280 8 V C -0.771 175.322 176.094 -0.001 0.000 1.021 8 V CA -0.407 61.894 62.300 0.002 0.000 0.847 8 V CB 0.992 32.812 31.823 -0.004 0.000 0.990 8 V HN 0.716 nan 8.190 nan 0.000 0.444 9 L N 6.738 127.962 121.223 0.001 0.000 2.265 9 L HA 0.540 4.878 4.340 -0.003 0.000 0.288 9 L C 0.267 177.128 176.870 -0.016 0.000 1.058 9 L CA 0.443 55.280 54.840 -0.004 0.000 0.809 9 L CB 0.668 42.734 42.059 0.012 0.000 1.179 9 L HN 0.577 nan 8.230 nan 0.000 0.429 10 K N 1.512 121.899 120.400 -0.022 0.000 2.509 10 K HA 0.921 5.239 4.320 -0.003 0.000 0.266 10 K C -0.413 176.170 176.600 -0.028 0.000 0.987 10 K CA -0.991 55.282 56.287 -0.023 0.000 0.868 10 K CB 2.798 35.288 32.500 -0.018 0.000 1.421 10 K HN 0.682 nan 8.250 nan 0.000 0.444 11 G N 0.187 108.972 108.800 -0.024 0.000 2.490 11 G HA2 0.094 4.053 3.960 -0.003 0.000 0.308 11 G HA3 0.094 4.053 3.960 -0.003 0.000 0.308 11 G C -1.349 173.541 174.900 -0.016 0.000 1.286 11 G CA -0.655 44.431 45.100 -0.025 0.000 0.825 11 G HN 0.413 nan 8.290 nan 0.000 0.479 12 N N 1.255 119.947 118.700 -0.013 0.000 3.303 12 N HA 0.396 5.134 4.740 -0.003 0.000 0.304 12 N C 0.324 175.833 175.510 -0.003 0.000 1.302 12 N CA 0.605 53.651 53.050 -0.006 0.000 1.213 12 N CB 0.101 38.587 38.487 -0.002 0.000 1.481 12 N HN 0.782 nan 8.380 nan 0.000 0.546 13 S N -0.839 114.858 115.700 -0.006 0.000 3.856 13 S HA 0.274 4.743 4.470 -0.003 0.000 0.290 13 S C -0.292 174.303 174.600 -0.007 0.000 1.095 13 S CA -0.668 57.530 58.200 -0.003 0.000 1.307 13 S CB 1.050 64.251 63.200 0.000 0.000 1.721 13 S HN 0.078 nan 8.310 nan 0.000 0.462 14 N N 0.283 118.978 118.700 -0.009 0.000 2.291 14 N HA 0.405 5.143 4.740 -0.003 0.000 0.244 14 N C -1.107 174.389 175.510 -0.024 0.000 1.216 14 N CA 0.136 53.177 53.050 -0.014 0.000 0.879 14 N CB 1.270 39.751 38.487 -0.010 0.000 1.167 14 N HN 0.405 nan 8.380 nan 0.000 0.515 15 V N 0.948 120.845 119.914 -0.029 0.000 2.407 15 V HA 0.379 4.498 4.120 -0.003 0.000 0.278 15 V C 0.178 176.249 176.094 -0.039 0.000 1.037 15 V CA -0.309 61.965 62.300 -0.044 0.000 0.900 15 V CB 1.949 33.739 31.823 -0.054 0.000 0.983 15 V HN 0.065 nan 8.190 nan 0.000 0.459 16 E N 1.851 122.026 120.200 -0.042 0.000 2.408 16 E HA 0.819 5.168 4.350 -0.003 0.000 0.275 16 E C -0.241 176.336 176.600 -0.039 0.000 0.935 16 E CA -0.553 55.827 56.400 -0.034 0.000 0.775 16 E CB 2.704 32.387 29.700 -0.028 0.000 1.277 16 E HN 0.899 nan 8.360 nan 0.000 0.455 17 G N -0.200 108.582 108.800 -0.029 0.000 2.506 17 G HA2 0.482 4.441 3.960 -0.003 0.000 0.292 17 G HA3 0.482 4.441 3.960 -0.003 0.000 0.292 17 G C -1.750 173.141 174.900 -0.016 0.000 1.425 17 G CA -0.490 44.591 45.100 -0.031 0.000 0.788 17 G HN 0.321 nan 8.290 nan 0.000 0.490 18 V N -0.364 119.540 119.914 -0.018 0.000 2.656 18 V HA 0.742 4.860 4.120 -0.003 0.000 0.307 18 V C -0.483 175.613 176.094 0.003 0.000 1.051 18 V CA -0.722 61.575 62.300 -0.004 0.000 0.893 18 V CB 1.791 33.608 31.823 -0.009 0.000 0.999 18 V HN 0.709 nan 8.190 nan 0.000 0.426 19 V N 3.093 123.025 119.914 0.029 0.000 2.531 19 V HA 0.643 4.761 4.120 -0.003 0.000 0.301 19 V C 0.068 176.187 176.094 0.042 0.000 1.034 19 V CA -0.447 61.883 62.300 0.052 0.000 0.865 19 V CB 2.314 34.220 31.823 0.138 0.000 0.995 19 V HN 1.037 nan 8.190 nan 0.000 0.424 20 T N 3.245 117.818 114.554 0.032 0.000 2.855 20 T HA 0.871 5.220 4.350 -0.003 0.000 0.281 20 T C -0.954 173.766 174.700 0.033 0.000 1.007 20 T CA -0.638 61.477 62.100 0.025 0.000 1.009 20 T CB 1.539 70.414 68.868 0.012 0.000 0.983 20 T HN 0.232 nan 8.240 nan 0.000 0.455 21 L N 2.518 123.757 121.223 0.027 0.000 2.362 21 L HA 0.818 5.157 4.340 -0.003 0.000 0.271 21 L C 0.061 176.943 176.870 0.019 0.000 1.002 21 L CA -0.530 54.327 54.840 0.028 0.000 0.818 21 L CB 2.399 44.474 42.059 0.027 0.000 1.298 21 L HN 1.075 nan 8.230 nan 0.000 0.420 22 S N 1.584 117.296 115.700 0.019 0.000 2.536 22 S HA 0.876 5.344 4.470 -0.003 0.000 0.271 22 S C -1.242 173.367 174.600 0.016 0.000 1.134 22 S CA -0.748 57.461 58.200 0.015 0.000 0.897 22 S CB 2.043 65.250 63.200 0.012 0.000 1.094 22 S HN 0.708 nan 8.310 nan 0.000 0.473 23 Q N 0.807 120.615 119.800 0.014 0.000 2.482 23 Q HA 0.624 4.963 4.340 -0.003 0.000 0.286 23 Q C -2.233 173.774 176.000 0.012 0.000 1.007 23 Q CA -0.882 54.929 55.803 0.014 0.000 0.801 23 Q CB 1.911 30.659 28.738 0.017 0.000 1.455 23 Q HN 0.665 nan 8.270 nan 0.000 0.398 24 D N 2.845 123.252 120.400 0.012 0.000 2.471 24 D HA 0.303 4.942 4.640 -0.003 0.000 0.245 24 D C -0.697 175.609 176.300 0.011 0.000 1.116 24 D CA -0.121 53.886 54.000 0.010 0.000 0.853 24 D CB 1.096 41.901 40.800 0.009 0.000 1.123 24 D HN 0.683 nan 8.370 nan 0.000 0.540 25 D N 1.635 122.041 120.400 0.011 0.000 3.555 25 D HA -0.241 4.397 4.640 -0.003 0.000 0.215 25 D C 0.585 176.893 176.300 0.014 0.000 1.480 25 D CA 0.368 54.375 54.000 0.011 0.000 1.126 25 D CB -0.675 40.131 40.800 0.010 0.000 0.676 25 D HN 0.567 nan 8.370 nan 0.000 0.824 26 D N 1.145 121.553 120.400 0.013 0.000 2.392 26 D HA 0.138 4.777 4.640 -0.003 0.000 0.228 26 D C 1.079 177.389 176.300 0.016 0.000 1.003 26 D CA 1.299 55.308 54.000 0.015 0.000 0.917 26 D CB -0.421 40.387 40.800 0.014 0.000 0.890 26 D HN 0.560 nan 8.370 nan 0.000 0.532 27 G N 0.206 109.015 108.800 0.015 0.000 2.750 27 G HA2 0.216 4.175 3.960 -0.003 0.000 0.250 27 G HA3 0.216 4.175 3.960 -0.003 0.000 0.250 27 G C -2.250 172.661 174.900 0.019 0.000 1.230 27 G CA -0.910 44.199 45.100 0.015 0.000 0.883 27 G HN 0.168 nan 8.290 nan 0.000 0.573 28 P HA 0.243 nan 4.420 nan 0.000 0.274 28 P C -0.103 177.212 177.300 0.025 0.000 1.237 28 P CA -0.104 63.010 63.100 0.023 0.000 0.793 28 P CB 0.725 32.438 31.700 0.021 0.000 0.977 29 T N 1.467 116.040 114.554 0.031 0.000 2.806 29 T HA 0.313 4.661 4.350 -0.003 0.000 0.290 29 T C -0.012 174.709 174.700 0.035 0.000 0.966 29 T CA -0.174 61.945 62.100 0.032 0.000 1.060 29 T CB -0.056 68.835 68.868 0.037 0.000 0.927 29 T HN 0.225 nan 8.240 nan 0.000 0.485 30 T N 3.307 117.879 114.554 0.030 0.000 2.771 30 T HA 0.438 4.786 4.350 -0.003 0.000 0.291 30 T C -0.100 174.623 174.700 0.038 0.000 0.954 30 T CA -0.500 61.618 62.100 0.030 0.000 1.045 30 T CB 0.673 69.554 68.868 0.021 0.000 0.917 30 T HN 0.315 nan 8.240 nan 0.000 0.484 31 V N 5.384 125.327 119.914 0.049 0.000 2.350 31 V HA 0.346 4.465 4.120 -0.003 0.000 0.285 31 V C -0.192 175.926 176.094 0.040 0.000 1.014 31 V CA -1.069 61.271 62.300 0.067 0.000 0.831 31 V CB 1.186 33.085 31.823 0.125 0.000 1.000 31 V HN 0.794 nan 8.190 nan 0.000 0.433 32 N N 4.200 122.914 118.700 0.023 0.000 2.457 32 N HA 0.418 5.156 4.740 -0.003 0.000 0.250 32 N C -0.723 174.770 175.510 -0.028 0.000 0.982 32 N CA -0.202 52.843 53.050 -0.008 0.000 0.941 32 N CB 2.343 40.826 38.487 -0.007 0.000 1.120 32 N HN 0.366 nan 8.380 nan 0.000 0.505 33 V N 2.655 122.517 119.914 -0.086 0.000 2.435 33 V HA 0.441 4.559 4.120 -0.003 0.000 0.290 33 V C 0.419 176.432 176.094 -0.136 0.000 1.030 33 V CA -0.692 61.514 62.300 -0.158 0.000 0.881 33 V CB 1.751 33.349 31.823 -0.375 0.000 0.983 33 V HN 0.545 nan 8.190 nan 0.000 0.445 34 R N 4.924 125.358 120.500 -0.110 0.000 2.507 34 R HA 0.648 4.987 4.340 -0.003 0.000 0.298 34 R C -1.725 174.518 176.300 -0.095 0.000 1.087 34 R CA -0.401 55.641 56.100 -0.096 0.000 0.917 34 R CB 1.139 31.401 30.300 -0.062 0.000 1.173 34 R HN 0.735 nan 8.270 nan 0.000 0.472 35 I N 3.213 123.712 120.570 -0.119 0.000 2.509 35 I HA 0.361 4.530 4.170 -0.003 0.000 0.293 35 I C 0.139 176.196 176.117 -0.101 0.000 1.020 35 I CA -0.783 60.451 61.300 -0.111 0.000 1.088 35 I CB 2.482 40.394 38.000 -0.147 0.000 1.267 35 I HN 0.604 nan 8.210 nan 0.000 0.430 36 T N 0.458 114.963 114.554 -0.081 0.000 2.924 36 T HA 0.694 5.042 4.350 -0.003 0.000 0.291 36 T C 0.622 175.279 174.700 -0.072 0.000 1.045 36 T CA -0.044 62.014 62.100 -0.070 0.000 1.015 36 T CB 1.859 70.698 68.868 -0.049 0.000 1.103 36 T HN 1.080 nan 8.240 nan 0.000 0.496 37 G N 0.595 109.358 108.800 -0.062 0.000 2.141 37 G HA2 -0.169 3.789 3.960 -0.003 0.000 0.231 37 G HA3 -0.169 3.789 3.960 -0.003 0.000 0.231 37 G C -0.116 174.747 174.900 -0.062 0.000 0.984 37 G CA 0.018 45.088 45.100 -0.050 0.000 0.660 37 G HN 0.879 nan 8.290 nan 0.000 0.525 38 L N 0.824 121.982 121.223 -0.107 0.000 2.418 38 L HA 0.671 5.009 4.340 -0.003 0.000 0.265 38 L C 1.267 178.120 176.870 -0.028 0.000 1.143 38 L CA -0.339 54.399 54.840 -0.170 0.000 0.809 38 L CB 1.202 43.011 42.059 -0.416 0.000 1.124 38 L HN 0.323 nan 8.230 nan 0.000 0.456 39 A N 3.752 126.633 122.820 0.102 0.000 2.477 39 A HA 0.426 4.744 4.320 -0.003 0.000 0.246 39 A C -2.273 175.446 177.584 0.225 0.000 1.078 39 A CA -1.091 51.043 52.037 0.161 0.000 0.770 39 A CB -0.468 18.640 19.000 0.180 0.000 1.011 39 A HN 0.412 nan 8.150 nan 0.000 0.494 40 P HA 0.426 nan 4.420 nan 0.000 0.267 40 P C 0.712 178.077 177.300 0.108 0.000 1.200 40 P CA 1.429 64.588 63.100 0.098 0.000 0.772 40 P CB 0.727 32.457 31.700 0.051 0.000 0.855 41 G N 0.757 109.618 108.800 0.102 0.000 2.318 41 G HA2 0.043 4.001 3.960 -0.003 0.000 0.367 41 G HA3 0.043 4.001 3.960 -0.003 0.000 0.367 41 G C -1.891 173.054 174.900 0.075 0.000 1.260 41 G CA -0.935 44.195 45.100 0.050 0.000 1.055 41 G HN 0.480 nan 8.290 nan 0.000 0.484 42 L N 1.558 122.762 121.223 -0.032 0.000 2.334 42 L HA 0.680 5.019 4.340 -0.003 0.000 0.277 42 L C 0.311 177.082 176.870 -0.166 0.000 1.075 42 L CA -0.301 54.532 54.840 -0.012 0.000 0.804 42 L CB 1.308 43.362 42.059 -0.008 0.000 1.174 42 L HN 0.623 nan 8.230 nan 0.000 0.438 43 H N 1.386 120.481 119.070 0.041 0.000 2.759 43 H HA 0.371 4.926 4.556 -0.002 0.000 0.354 43 H C -0.143 175.236 175.328 0.086 0.000 1.074 43 H CA -0.782 55.307 56.048 0.068 0.000 1.226 43 H CB 1.955 31.750 29.762 0.054 0.000 1.648 43 H HN 0.735 nan 8.280 nan 0.000 0.529 44 G N 1.748 110.674 108.800 0.211 0.000 2.398 44 G HA2 0.250 4.209 3.960 -0.003 0.000 0.246 44 G HA3 0.250 4.209 3.960 -0.003 0.000 0.246 44 G C -1.042 173.889 174.900 0.051 0.000 1.289 44 G CA 0.054 45.205 45.100 0.085 0.000 0.869 44 G HN 0.377 nan 8.290 nan 0.000 0.543 45 F N 2.881 122.551 119.950 -0.467 0.000 2.612 45 F HA 0.522 5.048 4.527 -0.003 0.000 0.332 45 F C -0.566 174.981 175.800 -0.421 0.000 1.167 45 F CA -0.972 56.850 58.000 -0.296 0.000 0.970 45 F CB 1.175 40.108 39.000 -0.112 0.000 1.234 45 F HN 0.615 nan 8.300 nan 0.000 0.453 46 H N 4.416 123.320 119.070 -0.276 0.000 2.928 46 H HA 0.534 5.089 4.556 -0.002 0.000 0.371 46 H C -1.477 173.712 175.328 -0.232 0.000 1.186 46 H CA -1.144 54.741 56.048 -0.273 0.000 1.134 46 H CB 2.530 32.042 29.762 -0.417 0.000 1.824 46 H HN 0.668 nan 8.280 nan 0.000 0.554 47 L N 3.207 124.410 121.223 -0.034 0.000 2.257 47 L HA 0.278 4.616 4.340 -0.003 0.000 0.290 47 L C -0.341 176.607 176.870 0.130 0.000 1.044 47 L CA -0.276 54.568 54.840 0.007 0.000 0.810 47 L CB -0.070 41.974 42.059 -0.025 0.000 1.193 47 L HN 0.641 nan 8.230 nan 0.000 0.425 48 H N 2.821 121.891 119.070 -0.001 0.000 2.509 48 H HA 0.080 4.635 4.556 -0.002 0.000 0.359 48 H C 0.138 175.439 175.328 -0.045 0.000 1.253 48 H CA -0.424 55.654 56.048 0.051 0.000 1.373 48 H CB 1.539 31.351 29.762 0.084 0.000 1.555 48 H HN 0.671 nan 8.280 nan 0.000 0.586 49 E N 0.456 120.647 120.200 -0.016 0.000 2.072 49 E HA -0.123 4.225 4.350 -0.003 0.000 0.191 49 E C -0.474 175.855 176.600 -0.452 0.000 0.985 49 E CA 1.190 57.402 56.400 -0.314 0.000 0.801 49 E CB 0.311 29.569 29.700 -0.737 0.000 0.750 49 E HN 0.322 nan 8.360 nan 0.000 0.452 50 Y N -1.699 118.643 120.300 0.070 0.000 2.446 50 Y HA 0.447 4.995 4.550 -0.003 0.000 0.345 50 Y C 0.866 176.768 175.900 0.004 0.000 0.984 50 Y CA -0.903 57.213 58.100 0.026 0.000 1.058 50 Y CB 1.890 40.372 38.460 0.037 0.000 1.220 50 Y HN -0.121 nan 8.280 nan 0.000 0.455 51 G N 0.698 109.593 108.800 0.158 0.000 3.379 51 G HA2 -0.039 3.920 3.960 -0.003 0.000 0.253 51 G HA3 -0.039 3.920 3.960 -0.003 0.000 0.253 51 G C -0.405 174.533 174.900 0.063 0.000 1.262 51 G CA -0.094 45.048 45.100 0.070 0.000 0.959 51 G HN 0.488 nan 8.290 nan 0.000 0.524 52 D N 0.858 121.314 120.400 0.093 0.000 2.313 52 D HA 0.250 4.889 4.640 -0.003 0.000 0.239 52 D C 1.097 177.415 176.300 0.029 0.000 1.142 52 D CA -0.190 53.834 54.000 0.041 0.000 0.847 52 D CB 1.273 42.080 40.800 0.012 0.000 1.082 52 D HN 0.077 nan 8.370 nan 0.000 0.480 53 T N -0.541 114.019 114.554 0.010 0.000 3.182 53 T HA 0.045 4.394 4.350 -0.003 0.000 0.277 53 T C 1.601 176.299 174.700 -0.003 0.000 1.013 53 T CA 0.134 62.234 62.100 0.001 0.000 0.900 53 T CB -0.075 68.789 68.868 -0.006 0.000 1.098 53 T HN 0.359 nan 8.240 nan 0.000 0.543 54 T N 0.894 115.445 114.554 -0.004 0.000 2.607 54 T HA -0.194 4.155 4.350 -0.003 0.000 0.267 54 T C 1.286 175.983 174.700 -0.005 0.000 1.049 54 T CA 1.619 63.715 62.100 -0.007 0.000 1.162 54 T CB -0.731 68.130 68.868 -0.013 0.000 0.863 54 T HN 0.434 nan 8.240 nan 0.000 0.424 55 N N 2.099 120.797 118.700 -0.002 0.000 3.324 55 N HA 0.400 5.138 4.740 -0.003 0.000 0.302 55 N C 0.785 176.296 175.510 0.002 0.000 1.360 55 N CA 0.733 53.783 53.050 0.001 0.000 1.190 55 N CB -0.474 38.015 38.487 0.003 0.000 1.462 55 N HN 0.789 nan 8.380 nan 0.000 0.532 56 G N 0.551 109.349 108.800 -0.003 0.000 2.547 56 G HA2 -0.347 3.611 3.960 -0.003 0.000 0.271 56 G HA3 -0.347 3.611 3.960 -0.003 0.000 0.271 56 G C 0.984 175.876 174.900 -0.013 0.000 1.209 56 G CA 0.104 45.199 45.100 -0.007 0.000 0.959 56 G HN 0.481 nan 8.290 nan 0.000 0.563 57 c N 0.887 119.473 118.600 -0.023 0.000 2.539 57 c HA 0.232 4.800 4.570 -0.003 0.000 0.268 57 c C 2.995 177.071 174.090 -0.024 0.000 1.395 57 c CA 1.404 57.705 56.329 -0.047 0.000 1.757 57 c CB -1.057 41.402 42.510 -0.084 0.000 1.851 57 c HN 0.535 nan 8.230 nan 0.000 0.545 58 M N 0.897 120.503 119.600 0.010 0.000 2.319 58 M HA -0.040 4.438 4.480 -0.003 0.000 0.265 58 M C 2.070 178.410 176.300 0.067 0.000 1.068 58 M CA 1.259 56.585 55.300 0.043 0.000 1.118 58 M CB -1.245 31.380 32.600 0.040 0.000 1.395 58 M HN 0.328 nan 8.290 nan 0.000 0.435 59 S N 0.009 115.739 115.700 0.051 0.000 2.555 59 S HA -0.051 4.417 4.470 -0.003 0.000 0.230 59 S C 1.767 176.446 174.600 0.132 0.000 0.978 59 S CA 1.254 59.492 58.200 0.064 0.000 0.934 59 S CB -0.884 62.333 63.200 0.028 0.000 0.766 59 S HN 0.647 nan 8.310 nan 0.000 0.533 60 T N -0.801 113.834 114.554 0.135 0.000 3.085 60 T HA 0.422 4.770 4.350 -0.003 0.000 0.263 60 T C 1.304 176.201 174.700 0.329 0.000 1.127 60 T CA 0.497 62.715 62.100 0.197 0.000 1.103 60 T CB -0.602 68.301 68.868 0.058 0.000 0.921 60 T HN 0.702 nan 8.240 nan 0.000 0.510 61 G N 1.321 110.316 108.800 0.326 0.000 2.542 61 G HA2 0.199 4.157 3.960 -0.003 0.000 0.235 61 G HA3 0.199 4.157 3.960 -0.003 0.000 0.235 61 G C 0.084 175.143 174.900 0.265 0.000 1.286 61 G CA -0.249 45.041 45.100 0.317 0.000 0.904 61 G HN 1.165 nan 8.290 nan 0.000 0.577 62 A N -1.116 121.749 122.820 0.076 0.000 2.274 62 A HA 0.770 5.089 4.320 -0.003 0.000 0.297 62 A C 0.446 177.900 177.584 -0.217 0.000 1.191 62 A CA 0.250 52.226 52.037 -0.102 0.000 0.889 62 A CB 0.100 18.979 19.000 -0.201 0.000 1.294 62 A HN 1.059 nan 8.150 nan 0.000 0.506 63 H N -0.825 117.942 119.070 -0.505 0.000 2.928 63 H HA 0.088 4.643 4.556 -0.003 0.000 0.338 63 H C -0.471 174.681 175.328 -0.294 0.000 1.047 63 H CA -0.186 55.575 56.048 -0.477 0.000 1.435 63 H CB 0.262 29.807 29.762 -0.361 0.000 1.428 63 H HN 0.491 nan 8.280 nan 0.000 0.590 64 F N 3.523 123.381 119.950 -0.154 0.000 2.590 64 F HA -0.065 4.460 4.527 -0.002 0.000 0.389 64 F C 0.267 175.993 175.800 -0.124 0.000 1.049 64 F CA -0.170 57.740 58.000 -0.149 0.000 1.199 64 F CB -0.016 38.927 39.000 -0.095 0.000 1.058 64 F HN 0.505 nan 8.300 nan 0.000 0.556 65 N N 7.650 125.991 118.700 -0.598 0.000 2.711 65 N HA 0.339 5.077 4.740 -0.003 0.000 0.263 65 N C -2.265 172.974 175.510 -0.452 0.000 1.667 65 N CA -1.580 51.188 53.050 -0.469 0.000 0.785 65 N CB 0.605 38.865 38.487 -0.378 0.000 1.231 65 N HN 0.185 nan 8.380 nan 0.000 0.503 66 P HA 0.030 nan 4.420 nan 0.000 0.218 66 P C 0.290 177.467 177.300 -0.207 0.000 1.149 66 P CA 1.002 63.862 63.100 -0.401 0.000 0.817 66 P CB 0.353 31.797 31.700 -0.425 0.000 0.785 67 N N -0.308 118.286 118.700 -0.177 0.000 2.314 67 N HA 0.041 4.780 4.740 -0.003 0.000 0.200 67 N C -0.186 175.288 175.510 -0.061 0.000 1.135 67 N CA 0.046 53.040 53.050 -0.094 0.000 0.835 67 N CB -0.237 38.206 38.487 -0.073 0.000 0.989 67 N HN 0.155 nan 8.380 nan 0.000 0.478 68 K N 0.826 121.183 120.400 -0.071 0.000 3.490 68 K HA -0.185 4.133 4.320 -0.003 0.000 0.273 68 K C -0.314 176.287 176.600 0.002 0.000 0.916 68 K CA 0.560 56.824 56.287 -0.037 0.000 0.718 68 K CB -1.515 30.962 32.500 -0.038 0.000 1.477 68 K HN 0.317 nan 8.250 nan 0.000 0.452 69 L N -0.646 120.604 121.223 0.046 0.000 2.341 69 L HA 0.441 4.779 4.340 -0.003 0.000 0.267 69 L C 1.301 178.224 176.870 0.088 0.000 1.022 69 L CA -1.031 53.832 54.840 0.038 0.000 0.844 69 L CB 1.198 43.251 42.059 -0.010 0.000 1.436 69 L HN 0.253 nan 8.230 nan 0.000 0.483 70 T N -3.802 110.729 114.554 -0.039 0.000 2.912 70 T HA 0.268 4.617 4.350 -0.003 0.000 0.280 70 T C -0.237 174.157 174.700 -0.510 0.000 0.989 70 T CA -0.558 61.483 62.100 -0.098 0.000 0.995 70 T CB 1.022 69.862 68.868 -0.047 0.000 1.077 70 T HN 0.491 nan 8.240 nan 0.000 0.531 71 H N -0.638 118.048 119.070 -0.640 0.000 2.972 71 H HA 0.500 5.055 4.556 -0.003 0.000 0.343 71 H C 0.527 175.660 175.328 -0.326 0.000 1.054 71 H CA 1.723 57.374 56.048 -0.662 0.000 1.412 71 H CB -0.170 29.438 29.762 -0.257 0.000 1.385 71 H HN 1.065 nan 8.280 nan 0.000 0.600 72 G N 1.333 109.643 108.800 -0.816 0.000 2.682 72 G HA2 0.587 4.546 3.960 -0.003 0.000 0.303 72 G HA3 0.587 4.546 3.960 -0.003 0.000 0.303 72 G C -1.405 173.219 174.900 -0.461 0.000 1.341 72 G CA -0.392 44.425 45.100 -0.472 0.000 0.784 72 G HN 0.867 nan 8.290 nan 0.000 0.497 73 A N -0.350 122.342 122.820 -0.214 0.000 2.271 73 A HA 0.768 5.087 4.320 -0.003 0.000 0.288 73 A C -1.324 176.207 177.584 -0.088 0.000 1.094 73 A CA -1.147 50.821 52.037 -0.115 0.000 0.828 73 A CB 0.799 19.770 19.000 -0.047 0.000 1.091 73 A HN 0.314 nan 8.150 nan 0.000 0.493 74 P HA -0.091 nan 4.420 nan 0.000 0.216 74 P C 1.340 178.630 177.300 -0.016 0.000 1.150 74 P CA 1.933 65.026 63.100 -0.011 0.000 0.837 74 P CB 0.156 31.870 31.700 0.023 0.000 0.786 75 G N -1.619 107.171 108.800 -0.017 0.000 2.813 75 G HA2 -0.046 3.913 3.960 -0.003 0.000 0.209 75 G HA3 -0.046 3.913 3.960 -0.003 0.000 0.209 75 G C 0.247 175.131 174.900 -0.026 0.000 1.150 75 G CA -0.029 45.062 45.100 -0.015 0.000 0.785 75 G HN 0.187 nan 8.290 nan 0.000 0.535 76 D N -0.191 120.183 120.400 -0.044 0.000 2.360 76 D HA 0.224 4.863 4.640 -0.003 0.000 0.242 76 D C 1.233 177.502 176.300 -0.050 0.000 1.184 76 D CA -0.187 53.781 54.000 -0.053 0.000 0.930 76 D CB 1.125 41.877 40.800 -0.080 0.000 1.161 76 D HN -0.012 nan 8.370 nan 0.000 0.447 77 E N 0.026 120.197 120.200 -0.047 0.000 2.086 77 E HA 0.119 4.468 4.350 -0.003 0.000 0.190 77 E C 0.177 176.745 176.600 -0.053 0.000 0.975 77 E CA 0.518 56.893 56.400 -0.041 0.000 0.813 77 E CB 0.153 29.834 29.700 -0.032 0.000 0.768 77 E HN 0.404 nan 8.360 nan 0.000 0.457 78 I N 2.845 123.374 120.570 -0.067 0.000 2.291 78 I HA 0.297 4.465 4.170 -0.003 0.000 0.290 78 I C -0.438 175.596 176.117 -0.139 0.000 1.050 78 I CA -0.246 61.003 61.300 -0.085 0.000 1.245 78 I CB 0.306 38.261 38.000 -0.074 0.000 1.405 78 I HN 0.043 nan 8.210 nan 0.000 0.478 79 R N 2.966 123.375 120.500 -0.152 0.000 2.687 79 R HA 0.438 4.776 4.340 -0.003 0.000 0.265 79 R C -1.295 174.917 176.300 -0.147 0.000 1.048 79 R CA -1.076 54.882 56.100 -0.236 0.000 0.884 79 R CB 0.903 31.092 30.300 -0.185 0.000 1.258 79 R HN 0.396 nan 8.270 nan 0.000 0.469 80 H N 0.225 119.245 119.070 -0.083 0.000 2.790 80 H HA 0.215 4.769 4.556 -0.003 0.000 0.358 80 H C 1.133 176.418 175.328 -0.071 0.000 1.103 80 H CA 0.138 56.143 56.048 -0.072 0.000 1.426 80 H CB 1.428 31.191 29.762 0.001 0.000 1.424 80 H HN 0.815 nan 8.280 nan 0.000 0.599 81 A N 2.877 125.707 122.820 0.017 0.000 2.024 81 A HA -0.133 4.185 4.320 -0.003 0.000 0.220 81 A C 2.367 180.028 177.584 0.129 0.000 1.164 81 A CA 1.599 53.651 52.037 0.025 0.000 0.643 81 A CB -0.780 18.177 19.000 -0.071 0.000 0.806 81 A HN 0.880 nan 8.150 nan 0.000 0.451 82 G N -0.752 108.144 108.800 0.161 0.000 2.985 82 G HA2 0.168 4.127 3.960 -0.003 0.000 0.209 82 G HA3 0.168 4.127 3.960 -0.003 0.000 0.209 82 G C -0.419 174.529 174.900 0.080 0.000 1.165 82 G CA -0.005 45.182 45.100 0.145 0.000 0.776 82 G HN 0.339 nan 8.290 nan 0.000 0.541 83 D N 1.025 121.477 120.400 0.086 0.000 2.435 83 D HA 0.185 4.823 4.640 -0.003 0.000 0.230 83 D C 1.288 177.653 176.300 0.108 0.000 1.215 83 D CA -0.030 54.025 54.000 0.092 0.000 0.947 83 D CB 1.211 41.961 40.800 -0.083 0.000 1.048 83 D HN 0.137 nan 8.370 nan 0.000 0.512 84 L N 1.078 122.397 121.223 0.161 0.000 2.607 84 L HA 0.221 4.560 4.340 -0.003 0.000 0.228 84 L C 1.538 178.507 176.870 0.165 0.000 1.123 84 L CA -0.042 54.884 54.840 0.144 0.000 0.890 84 L CB -0.272 41.886 42.059 0.165 0.000 1.103 84 L HN 0.541 nan 8.230 nan 0.000 0.468 85 G N 0.750 109.658 108.800 0.179 0.000 2.496 85 G HA2 -0.234 3.724 3.960 -0.003 0.000 0.243 85 G HA3 -0.234 3.724 3.960 -0.003 0.000 0.243 85 G C -0.372 174.614 174.900 0.143 0.000 1.176 85 G CA -0.523 44.669 45.100 0.154 0.000 0.940 85 G HN 0.219 nan 8.290 nan 0.000 0.573 86 N N -0.158 118.611 118.700 0.115 0.000 2.384 86 N HA 0.683 5.422 4.740 -0.003 0.000 0.301 86 N C -0.986 174.568 175.510 0.073 0.000 1.133 86 N CA -0.417 52.695 53.050 0.102 0.000 0.853 86 N CB 1.845 40.381 38.487 0.082 0.000 1.241 86 N HN 0.406 nan 8.380 nan 0.000 0.502 87 I N 1.160 121.768 120.570 0.064 0.000 2.474 87 I HA 0.287 4.455 4.170 -0.003 0.000 0.294 87 I C -0.495 175.643 176.117 0.035 0.000 1.005 87 I CA -0.925 60.362 61.300 -0.022 0.000 1.113 87 I CB 1.787 39.696 38.000 -0.150 0.000 1.289 87 I HN 0.141 nan 8.210 nan 0.000 0.436 88 V N 6.308 126.225 119.914 0.005 0.000 2.370 88 V HA 0.698 4.817 4.120 -0.003 0.000 0.279 88 V C 0.303 176.411 176.094 0.023 0.000 1.029 88 V CA -0.855 61.468 62.300 0.038 0.000 0.870 88 V CB 1.130 32.965 31.823 0.019 0.000 0.984 88 V HN 0.828 nan 8.190 nan 0.000 0.451 89 A N 4.798 127.661 122.820 0.071 0.000 2.289 89 A HA 0.629 4.947 4.320 -0.003 0.000 0.298 89 A C 0.410 178.010 177.584 0.027 0.000 1.208 89 A CA -0.637 51.413 52.037 0.023 0.000 0.845 89 A CB 0.143 19.157 19.000 0.023 0.000 1.125 89 A HN 0.984 nan 8.150 nan 0.000 0.517 90 N N 2.169 120.870 118.700 0.001 0.000 2.285 90 N HA 0.316 5.054 4.740 -0.003 0.000 0.262 90 N C 1.086 176.601 175.510 0.008 0.000 1.299 90 N CA 0.172 53.224 53.050 0.004 0.000 0.930 90 N CB 0.161 38.644 38.487 -0.006 0.000 1.157 90 N HN 0.520 nan 8.380 nan 0.000 0.532 91 A N -1.156 121.668 122.820 0.007 0.000 2.076 91 A HA -0.161 4.157 4.320 -0.003 0.000 0.220 91 A C 1.135 178.722 177.584 0.005 0.000 1.160 91 A CA 1.547 53.589 52.037 0.008 0.000 0.653 91 A CB -0.601 18.403 19.000 0.006 0.000 0.801 91 A HN 0.706 nan 8.150 nan 0.000 0.455 92 D N -1.679 118.720 120.400 -0.002 0.000 2.339 92 D HA 0.250 4.889 4.640 -0.003 0.000 0.217 92 D C 1.257 177.551 176.300 -0.011 0.000 1.050 92 D CA 1.051 55.047 54.000 -0.006 0.000 0.856 92 D CB 0.278 41.072 40.800 -0.011 0.000 0.922 92 D HN 0.580 nan 8.370 nan 0.000 0.518 93 G N 0.592 109.386 108.800 -0.011 0.000 2.130 93 G HA2 -0.230 3.728 3.960 -0.003 0.000 0.216 93 G HA3 -0.230 3.728 3.960 -0.003 0.000 0.216 93 G C 0.088 174.958 174.900 -0.049 0.000 0.999 93 G CA 0.015 45.102 45.100 -0.022 0.000 0.686 93 G HN 0.229 nan 8.290 nan 0.000 0.515 94 V N 0.323 120.210 119.914 -0.044 0.000 2.495 94 V HA 0.840 4.958 4.120 -0.003 0.000 0.298 94 V C 0.429 176.484 176.094 -0.066 0.000 1.031 94 V CA -0.224 62.041 62.300 -0.059 0.000 0.871 94 V CB 1.837 33.633 31.823 -0.045 0.000 0.988 94 V HN 1.246 nan 8.190 nan 0.000 0.432 95 A N 4.122 126.885 122.820 -0.095 0.000 2.285 95 A HA 0.750 5.068 4.320 -0.003 0.000 0.310 95 A C -0.377 177.138 177.584 -0.114 0.000 1.266 95 A CA -0.488 51.486 52.037 -0.105 0.000 0.832 95 A CB 0.515 19.428 19.000 -0.145 0.000 1.163 95 A HN 0.831 nan 8.150 nan 0.000 0.499 96 E N 0.935 121.082 120.200 -0.089 0.000 2.187 96 E HA 0.617 4.966 4.350 -0.003 0.000 0.268 96 E C -1.514 175.037 176.600 -0.081 0.000 0.896 96 E CA -0.529 55.819 56.400 -0.086 0.000 0.766 96 E CB 2.396 32.061 29.700 -0.059 0.000 1.142 96 E HN 0.526 nan 8.360 nan 0.000 0.408 97 V N 2.330 122.188 119.914 -0.093 0.000 3.106 97 V HA 0.294 4.412 4.120 -0.003 0.000 0.280 97 V C -1.624 174.430 176.094 -0.068 0.000 1.525 97 V CA -0.397 61.857 62.300 -0.076 0.000 0.999 97 V CB 2.573 34.345 31.823 -0.085 0.000 1.186 97 V HN 0.678 nan 8.190 nan 0.000 0.448 98 T N 6.940 121.472 114.554 -0.037 0.000 2.770 98 T HA 0.691 5.040 4.350 -0.003 0.000 0.283 98 T C -0.513 174.187 174.700 -0.000 0.000 0.988 98 T CA -0.224 61.866 62.100 -0.017 0.000 0.957 98 T CB 0.843 69.705 68.868 -0.009 0.000 0.930 98 T HN 0.553 nan 8.240 nan 0.000 0.443 99 L N 2.783 124.017 121.223 0.019 0.000 2.330 99 L HA 0.821 5.160 4.340 -0.003 0.000 0.271 99 L C -0.526 176.370 176.870 0.044 0.000 1.013 99 L CA -1.266 53.599 54.840 0.041 0.000 0.816 99 L CB 1.732 43.839 42.059 0.081 0.000 1.287 99 L HN 0.275 nan 8.230 nan 0.000 0.435 100 V N 0.560 120.498 119.914 0.040 0.000 2.604 100 V HA 0.510 4.629 4.120 -0.003 0.000 0.305 100 V C -1.180 174.940 176.094 0.042 0.000 1.043 100 V CA -0.409 61.913 62.300 0.038 0.000 0.888 100 V CB 2.150 33.988 31.823 0.026 0.000 0.995 100 V HN 0.763 nan 8.190 nan 0.000 0.429 101 D N 1.824 122.251 120.400 0.044 0.000 2.661 101 D HA 0.425 5.063 4.640 -0.003 0.000 0.228 101 D C 0.371 176.695 176.300 0.040 0.000 1.210 101 D CA -0.466 53.560 54.000 0.044 0.000 0.826 101 D CB 1.938 42.772 40.800 0.058 0.000 1.542 101 D HN 0.313 nan 8.370 nan 0.000 0.447 102 N N 0.346 119.067 118.700 0.035 0.000 2.409 102 N HA -0.001 4.738 4.740 -0.003 0.000 0.174 102 N C 0.468 176.003 175.510 0.042 0.000 1.037 102 N CA 0.682 53.751 53.050 0.032 0.000 0.898 102 N CB 0.349 38.850 38.487 0.022 0.000 1.010 102 N HN 0.495 nan 8.380 nan 0.000 0.445 103 Q N 0.371 120.202 119.800 0.052 0.000 2.247 103 Q HA 0.240 4.579 4.340 -0.003 0.000 0.204 103 Q C 0.181 176.255 176.000 0.123 0.000 0.872 103 Q CA 0.097 55.941 55.803 0.069 0.000 0.951 103 Q CB 0.566 29.334 28.738 0.050 0.000 1.099 103 Q HN 0.402 nan 8.270 nan 0.000 0.501 104 I N -2.208 118.424 120.570 0.103 0.000 2.778 104 I HA 0.463 4.632 4.170 -0.003 0.000 0.285 104 I C -2.818 173.336 176.117 0.062 0.000 1.236 104 I CA -2.578 58.785 61.300 0.105 0.000 1.089 104 I CB 0.494 38.541 38.000 0.079 0.000 1.601 104 I HN -0.274 nan 8.210 nan 0.000 0.573 105 P HA 0.211 nan 4.420 nan 0.000 0.272 105 P C 0.388 177.699 177.300 0.019 0.000 1.240 105 P CA -0.189 62.935 63.100 0.041 0.000 0.791 105 P CB 1.134 32.864 31.700 0.050 0.000 0.978 106 L N -0.827 120.403 121.223 0.012 0.000 2.640 106 L HA 0.209 4.548 4.340 -0.003 0.000 0.230 106 L C 0.579 177.450 176.870 0.002 0.000 1.123 106 L CA 0.282 55.121 54.840 -0.001 0.000 0.900 106 L CB -0.322 41.737 42.059 0.001 0.000 1.146 106 L HN 0.483 nan 8.230 nan 0.000 0.484 107 T N -3.013 111.547 114.554 0.011 0.000 2.812 107 T HA 0.775 5.124 4.350 -0.003 0.000 0.294 107 T C 0.120 174.833 174.700 0.023 0.000 1.159 107 T CA -0.257 61.851 62.100 0.013 0.000 1.008 107 T CB 2.296 71.172 68.868 0.013 0.000 1.289 107 T HN 0.193 nan 8.240 nan 0.000 0.514 108 G N 1.070 109.884 108.800 0.023 0.000 2.725 108 G HA2 -0.039 3.919 3.960 -0.003 0.000 0.220 108 G HA3 -0.039 3.919 3.960 -0.003 0.000 0.220 108 G C -2.231 172.694 174.900 0.041 0.000 1.357 108 G CA -0.234 44.885 45.100 0.031 0.000 0.866 108 G HN 0.755 nan 8.290 nan 0.000 0.548 109 P HA 0.045 nan 4.420 nan 0.000 0.219 109 P C 1.123 178.485 177.300 0.104 0.000 1.150 109 P CA 1.255 64.392 63.100 0.063 0.000 0.814 109 P CB 0.020 31.751 31.700 0.052 0.000 0.787 110 N N -0.960 117.815 118.700 0.124 0.000 2.295 110 N HA 0.043 4.781 4.740 -0.003 0.000 0.221 110 N C 0.038 175.656 175.510 0.181 0.000 1.129 110 N CA 0.093 53.287 53.050 0.239 0.000 0.836 110 N CB -0.490 38.125 38.487 0.214 0.000 1.040 110 N HN 0.000 nan 8.380 nan 0.000 0.494 111 S N 0.244 115.983 115.700 0.065 0.000 2.558 111 S HA 0.033 4.501 4.470 -0.003 0.000 0.288 111 S C 1.383 175.897 174.600 -0.142 0.000 1.318 111 S CA -0.336 57.855 58.200 -0.014 0.000 1.056 111 S CB 0.568 63.760 63.200 -0.012 0.000 0.853 111 S HN 0.204 nan 8.310 nan 0.000 0.505 112 V N 3.470 123.280 119.914 -0.172 0.000 3.621 112 V HA 0.386 4.504 4.120 -0.003 0.000 0.285 112 V C 0.329 176.312 176.094 -0.184 0.000 1.346 112 V CA -0.265 61.853 62.300 -0.302 0.000 1.104 112 V CB -0.164 31.501 31.823 -0.264 0.000 0.913 112 V HN 0.563 nan 8.190 nan 0.000 0.432 113 V N 2.951 122.798 119.914 -0.110 0.000 2.540 113 V HA 0.532 4.651 4.120 -0.003 0.000 0.297 113 V C 1.663 177.713 176.094 -0.073 0.000 1.024 113 V CA 1.430 63.688 62.300 -0.070 0.000 1.105 113 V CB -0.235 31.563 31.823 -0.041 0.000 0.938 113 V HN 0.944 nan 8.190 nan 0.000 0.482 114 G N 4.314 113.080 108.800 -0.057 0.000 2.176 114 G HA2 -0.193 3.765 3.960 -0.003 0.000 0.232 114 G HA3 -0.193 3.765 3.960 -0.003 0.000 0.232 114 G C 0.331 175.206 174.900 -0.042 0.000 0.986 114 G CA 0.138 45.215 45.100 -0.037 0.000 0.643 114 G HN 0.611 nan 8.290 nan 0.000 0.522 115 R N 0.006 120.449 120.500 -0.095 0.000 2.730 115 R HA 0.846 5.184 4.340 -0.003 0.000 0.228 115 R C 0.183 176.443 176.300 -0.065 0.000 1.312 115 R CA -0.084 55.950 56.100 -0.110 0.000 1.093 115 R CB 0.861 30.996 30.300 -0.275 0.000 1.583 115 R HN 0.592 nan 8.270 nan 0.000 0.535 116 A N 0.759 123.552 122.820 -0.045 0.000 2.380 116 A HA 0.615 4.933 4.320 -0.003 0.000 0.315 116 A C -0.941 176.612 177.584 -0.053 0.000 1.101 116 A CA -0.714 51.302 52.037 -0.035 0.000 0.771 116 A CB 1.050 20.038 19.000 -0.020 0.000 1.287 116 A HN 0.457 nan 8.150 nan 0.000 0.436 117 L N 1.608 122.783 121.223 -0.080 0.000 2.307 117 L HA 0.625 4.963 4.340 -0.003 0.000 0.284 117 L C -0.961 175.813 176.870 -0.161 0.000 1.023 117 L CA -0.753 53.999 54.840 -0.147 0.000 0.810 117 L CB 1.857 43.852 42.059 -0.106 0.000 1.231 117 L HN 0.456 nan 8.230 nan 0.000 0.423 118 V N 3.812 123.583 119.914 -0.239 0.000 2.588 118 V HA 0.399 4.518 4.120 -0.003 0.000 0.304 118 V C -0.436 175.535 176.094 -0.206 0.000 1.042 118 V CA -0.762 61.361 62.300 -0.295 0.000 0.877 118 V CB 2.416 33.869 31.823 -0.617 0.000 0.996 118 V HN 0.437 nan 8.190 nan 0.000 0.425 119 V N 4.820 124.671 119.914 -0.105 0.000 2.435 119 V HA 0.565 4.683 4.120 -0.003 0.000 0.290 119 V C -0.291 175.743 176.094 -0.100 0.000 1.030 119 V CA -0.142 62.190 62.300 0.052 0.000 0.881 119 V CB 1.185 33.086 31.823 0.130 0.000 0.983 119 V HN 0.912 nan 8.190 nan 0.000 0.445 120 H N 3.856 123.021 119.070 0.158 0.000 2.559 120 H HA 0.322 4.877 4.556 -0.002 0.000 0.343 120 H C 0.570 176.044 175.328 0.243 0.000 1.209 120 H CA -0.039 56.113 56.048 0.175 0.000 1.287 120 H CB 1.956 31.835 29.762 0.196 0.000 1.650 120 H HN 0.818 nan 8.280 nan 0.000 0.567 121 E N 0.937 121.328 120.200 0.320 0.000 2.170 121 E HA 0.021 4.369 4.350 -0.003 0.000 0.191 121 E C -0.219 176.452 176.600 0.118 0.000 0.981 121 E CA 0.460 57.005 56.400 0.242 0.000 0.830 121 E CB 0.422 30.215 29.700 0.155 0.000 0.775 121 E HN 0.359 nan 8.360 nan 0.000 0.470 122 L N 0.762 122.030 121.223 0.075 0.000 2.279 122 L HA 0.369 4.707 4.340 -0.003 0.000 0.262 122 L C 0.121 176.959 176.870 -0.053 0.000 1.019 122 L CA -1.115 53.696 54.840 -0.049 0.000 0.823 122 L CB 1.462 43.513 42.059 -0.013 0.000 1.358 122 L HN -0.016 nan 8.230 nan 0.000 0.432 123 E N 1.075 121.225 120.200 -0.082 0.000 2.414 123 E HA -0.079 4.270 4.350 -0.003 0.000 0.263 123 E C -0.946 175.672 176.600 0.031 0.000 1.000 123 E CA -0.367 56.015 56.400 -0.031 0.000 0.914 123 E CB 0.747 30.428 29.700 -0.032 0.000 0.948 123 E HN 0.425 nan 8.360 nan 0.000 0.444 124 D N 3.113 123.566 120.400 0.089 0.000 2.348 124 D HA -0.037 4.601 4.640 -0.003 0.000 0.253 124 D C 0.119 176.496 176.300 0.128 0.000 1.161 124 D CA -0.367 53.725 54.000 0.153 0.000 0.876 124 D CB 1.020 42.002 40.800 0.304 0.000 1.160 124 D HN 0.503 nan 8.370 nan 0.000 0.459 125 D N 2.993 123.456 120.400 0.107 0.000 2.328 125 D HA -0.032 4.606 4.640 -0.003 0.000 0.221 125 D C 1.040 177.412 176.300 0.121 0.000 1.072 125 D CA -0.271 53.781 54.000 0.088 0.000 0.850 125 D CB -0.201 40.629 40.800 0.051 0.000 0.922 125 D HN 0.283 nan 8.370 nan 0.000 0.516 126 L N -0.919 120.429 121.223 0.208 0.000 4.625 126 L HA -0.165 4.174 4.340 -0.003 0.000 0.428 126 L C 1.671 178.584 176.870 0.071 0.000 1.129 126 L CA 1.023 55.932 54.840 0.115 0.000 0.978 126 L CB -1.828 40.260 42.059 0.049 0.000 2.043 126 L HN 0.496 nan 8.230 nan 0.000 0.847 127 G N -2.184 106.726 108.800 0.183 0.000 2.284 127 G HA2 -0.318 3.640 3.960 -0.003 0.000 0.230 127 G HA3 -0.318 3.640 3.960 -0.003 0.000 0.230 127 G C 0.764 175.699 174.900 0.058 0.000 1.021 127 G CA 0.173 45.341 45.100 0.114 0.000 0.619 127 G HN 0.317 nan 8.290 nan 0.000 0.510 128 K N 1.710 122.137 120.400 0.045 0.000 2.589 128 K HA 0.313 4.631 4.320 -0.003 0.000 0.204 128 K C 1.735 178.359 176.600 0.039 0.000 1.029 128 K CA 0.643 56.949 56.287 0.031 0.000 1.177 128 K CB 0.260 32.773 32.500 0.021 0.000 0.902 128 K HN 0.500 nan 8.250 nan 0.000 0.501 129 G N 0.668 109.500 108.800 0.054 0.000 3.088 129 G HA2 0.108 4.067 3.960 -0.003 0.000 0.217 129 G HA3 0.108 4.067 3.960 -0.003 0.000 0.217 129 G C 0.876 175.819 174.900 0.072 0.000 1.159 129 G CA 0.051 45.188 45.100 0.062 0.000 0.760 129 G HN 0.372 nan 8.290 nan 0.000 0.550 130 G N 0.273 109.110 108.800 0.061 0.000 2.412 130 G HA2 -0.292 3.667 3.960 -0.003 0.000 0.297 130 G HA3 -0.292 3.667 3.960 -0.003 0.000 0.297 130 G C -0.010 174.935 174.900 0.075 0.000 0.965 130 G CA 0.968 46.099 45.100 0.052 0.000 1.134 130 G HN 0.899 nan 8.290 nan 0.000 0.511 131 H N -1.855 117.212 119.070 -0.004 0.000 2.670 131 H HA 0.524 5.079 4.556 -0.002 0.000 0.361 131 H C 1.243 176.563 175.328 -0.014 0.000 1.169 131 H CA -0.275 55.767 56.048 -0.009 0.000 1.198 131 H CB 1.241 30.996 29.762 -0.011 0.000 1.700 131 H HN 0.111 nan 8.280 nan 0.000 0.542 132 E N 2.270 122.658 120.200 0.314 0.000 2.160 132 E HA -0.143 4.206 4.350 -0.003 0.000 0.195 132 E C 1.051 177.757 176.600 0.177 0.000 0.991 132 E CA 1.209 57.731 56.400 0.204 0.000 0.810 132 E CB 0.113 29.891 29.700 0.129 0.000 0.742 132 E HN 0.690 nan 8.360 nan 0.000 0.466 133 L N 0.078 121.427 121.223 0.209 0.000 2.418 133 L HA -0.010 4.329 4.340 -0.003 0.000 0.218 133 L C 2.437 179.236 176.870 -0.119 0.000 1.125 133 L CA 0.103 54.895 54.840 -0.080 0.000 0.835 133 L CB -0.003 41.886 42.059 -0.283 0.000 0.953 133 L HN 0.049 nan 8.230 nan 0.000 0.454 134 S N 0.358 116.035 115.700 -0.037 0.000 2.407 134 S HA -0.156 4.313 4.470 -0.003 0.000 0.235 134 S C 1.767 176.369 174.600 0.004 0.000 1.036 134 S CA 1.356 59.547 58.200 -0.014 0.000 1.013 134 S CB -0.156 63.079 63.200 0.059 0.000 0.820 134 S HN 0.371 nan 8.310 nan 0.000 0.476 135 L N 0.598 121.825 121.223 0.006 0.000 2.592 135 L HA 0.078 4.417 4.340 -0.003 0.000 0.227 135 L C 2.232 179.123 176.870 0.035 0.000 1.127 135 L CA 0.892 55.748 54.840 0.028 0.000 0.884 135 L CB -0.224 41.847 42.059 0.019 0.000 1.065 135 L HN 0.467 nan 8.230 nan 0.000 0.457 136 T N -6.004 108.523 114.554 -0.045 0.000 3.182 136 T HA -0.048 4.300 4.350 -0.003 0.000 0.244 136 T C 1.600 176.097 174.700 -0.338 0.000 0.981 136 T CA 0.801 62.854 62.100 -0.078 0.000 1.182 136 T CB -0.067 68.736 68.868 -0.110 0.000 1.043 136 T HN 0.135 nan 8.240 nan 0.000 0.424 137 T N -1.852 112.425 114.554 -0.462 0.000 3.010 137 T HA 0.484 4.832 4.350 -0.003 0.000 0.257 137 T C 1.904 176.182 174.700 -0.703 0.000 1.020 137 T CA 0.958 62.678 62.100 -0.633 0.000 0.938 137 T CB -0.121 68.515 68.868 -0.386 0.000 1.049 137 T HN 1.219 nan 8.240 nan 0.000 0.522 138 G N 2.493 110.847 108.800 -0.743 0.000 2.189 138 G HA2 -0.390 3.568 3.960 -0.003 0.000 0.267 138 G HA3 -0.390 3.568 3.960 -0.003 0.000 0.267 138 G C 0.307 175.076 174.900 -0.218 0.000 0.975 138 G CA 0.499 45.329 45.100 -0.450 0.000 0.644 138 G HN 1.046 nan 8.290 nan 0.000 0.537 139 N N -1.661 116.877 118.700 -0.271 0.000 2.738 139 N HA -0.163 4.576 4.740 -0.003 0.000 0.249 139 N C 1.156 176.578 175.510 -0.145 0.000 1.047 139 N CA 0.873 53.768 53.050 -0.258 0.000 0.707 139 N CB -1.133 37.140 38.487 -0.356 0.000 0.937 139 N HN 1.520 nan 8.380 nan 0.000 0.545 140 A N 0.594 123.339 122.820 -0.125 0.000 2.275 140 A HA 0.514 4.833 4.320 -0.003 0.000 0.212 140 A C 1.388 178.992 177.584 0.034 0.000 1.201 140 A CA 1.361 53.375 52.037 -0.039 0.000 0.843 140 A CB -0.081 18.889 19.000 -0.050 0.000 0.873 140 A HN 1.255 nan 8.150 nan 0.000 0.492 141 G N -1.358 107.450 108.800 0.013 0.000 2.681 141 G HA2 0.241 4.199 3.960 -0.003 0.000 0.220 141 G HA3 0.241 4.199 3.960 -0.003 0.000 0.220 141 G C 0.531 175.535 174.900 0.174 0.000 1.353 141 G CA -0.337 44.807 45.100 0.074 0.000 0.872 141 G HN 1.430 nan 8.290 nan 0.000 0.557 142 G N -0.718 108.173 108.800 0.152 0.000 2.699 142 G HA2 0.478 4.436 3.960 -0.003 0.000 0.246 142 G HA3 0.478 4.436 3.960 -0.003 0.000 0.246 142 G C 0.265 175.281 174.900 0.193 0.000 1.219 142 G CA 0.063 45.256 45.100 0.156 0.000 0.866 142 G HN 0.761 nan 8.290 nan 0.000 0.572 143 R N 0.632 121.187 120.500 0.091 0.000 2.229 143 R HA 0.299 4.638 4.340 -0.003 0.000 0.332 143 R C 0.961 177.230 176.300 -0.051 0.000 0.989 143 R CA -0.520 55.547 56.100 -0.055 0.000 0.842 143 R CB 1.342 31.572 30.300 -0.117 0.000 1.119 143 R HN 0.402 nan 8.270 nan 0.000 0.456 144 L N 1.461 122.649 121.223 -0.057 0.000 2.162 144 L HA 0.228 4.567 4.340 -0.003 0.000 0.205 144 L C 0.694 177.534 176.870 -0.049 0.000 1.086 144 L CA 0.592 55.417 54.840 -0.025 0.000 0.778 144 L CB 0.166 42.224 42.059 -0.001 0.000 0.928 144 L HN 0.674 nan 8.230 nan 0.000 0.446 145 A N -1.296 121.476 122.820 -0.080 0.000 2.605 145 A HA 0.591 4.909 4.320 -0.003 0.000 0.294 145 A C -1.251 176.276 177.584 -0.094 0.000 1.062 145 A CA -0.599 51.398 52.037 -0.068 0.000 0.682 145 A CB 1.031 20.005 19.000 -0.044 0.000 1.278 145 A HN 0.205 nan 8.150 nan 0.000 0.410 146 c N -0.818 117.736 118.600 -0.077 0.000 3.318 146 c HA 1.061 5.629 4.570 -0.003 0.000 0.322 146 c C 0.121 174.183 174.090 -0.047 0.000 1.398 146 c CA -0.136 56.142 56.329 -0.085 0.000 1.339 146 c CB 1.235 43.666 42.510 -0.132 0.000 1.668 146 c HN 2.382 nan 8.230 nan 0.000 0.462 147 G N -0.026 108.750 108.800 -0.040 0.000 2.720 147 G HA2 0.622 4.580 3.960 -0.003 0.000 0.295 147 G HA3 0.622 4.580 3.960 -0.003 0.000 0.295 147 G C -1.412 173.475 174.900 -0.022 0.000 1.437 147 G CA -0.525 44.561 45.100 -0.023 0.000 0.886 147 G HN 1.212 nan 8.290 nan 0.000 0.509 148 V N 0.805 120.710 119.914 -0.016 0.000 2.614 148 V HA 0.204 4.323 4.120 -0.003 0.000 0.291 148 V C 0.678 176.762 176.094 -0.017 0.000 1.049 148 V CA -0.510 61.781 62.300 -0.015 0.000 1.038 148 V CB 1.504 33.322 31.823 -0.009 0.000 0.980 148 V HN 0.500 nan 8.190 nan 0.000 0.481 149 V N 5.035 124.934 119.914 -0.026 0.000 2.397 149 V HA 0.478 4.596 4.120 -0.003 0.000 0.262 149 V C 0.904 176.985 176.094 -0.021 0.000 1.047 149 V CA 0.462 62.746 62.300 -0.026 0.000 1.003 149 V CB 0.473 32.269 31.823 -0.045 0.000 1.037 149 V HN 1.042 nan 8.190 nan 0.000 0.480 150 G N 4.427 113.219 108.800 -0.012 0.000 2.511 150 G HA2 0.688 4.646 3.960 -0.003 0.000 0.318 150 G HA3 0.688 4.646 3.960 -0.003 0.000 0.318 150 G C -0.752 174.144 174.900 -0.007 0.000 1.210 150 G CA -1.025 44.069 45.100 -0.010 0.000 0.969 150 G HN 0.580 nan 8.290 nan 0.000 0.484 151 L N 0.746 121.965 121.223 -0.007 0.000 2.439 151 L HA 0.435 4.774 4.340 -0.003 0.000 0.269 151 L C 0.740 177.608 176.870 -0.002 0.000 1.179 151 L CA -0.202 54.635 54.840 -0.004 0.000 0.828 151 L CB 0.973 43.030 42.059 -0.004 0.000 1.106 151 L HN 0.638 nan 8.230 nan 0.000 0.467 152 T N -0.529 114.024 114.554 -0.001 0.000 2.887 152 T HA 0.667 5.015 4.350 -0.003 0.000 0.292 152 T C -2.444 172.256 174.700 0.000 0.000 1.087 152 T CA -1.433 60.667 62.100 -0.000 0.000 1.009 152 T CB 1.502 70.371 68.868 0.000 0.000 1.203 152 T HN 0.309 nan 8.240 nan 0.000 0.518 153 P HA 0.000 nan 4.420 nan 0.000 0.216 153 P CA 0.000 63.100 63.100 0.000 0.000 0.800 153 P CB 0.000 31.700 31.700 0.000 0.000 0.726