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 1zb8_1_B DATA FIRST_RESID 3 DATA SEQUENCE SLEKVLYTAI VTATGGRDGS VVSSDNVLNV KLSVPQGLGG PGGSGTNPEQ DATA SEQUENCE LFAAGYSAXF IGALKFVANK EKVDLPAEPR VEGRVGIGEI PGGFGLVVEL DATA SEQUENCE RIAVSGMERS MLQTLVDKAH RVCPYSNATR GNIDVVLILI D 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.578 174.600 -0.036 0.000 1.055 3 S CA 0.000 58.179 58.200 -0.034 0.000 1.107 3 S CB 0.000 63.183 63.200 -0.028 0.000 0.593 4 L N 2.510 123.710 121.223 -0.038 0.000 2.275 4 L HA 0.537 4.879 4.340 0.002 0.000 0.288 4 L C 1.665 178.517 176.870 -0.030 0.000 1.046 4 L CA -0.188 54.630 54.840 -0.037 0.000 0.805 4 L CB 0.966 42.999 42.059 -0.042 0.000 1.193 4 L HN 1.088 nan 8.230 nan 0.000 0.426 5 E N 4.643 124.828 120.200 -0.025 0.000 2.006 5 E HA -0.163 4.188 4.350 0.002 0.000 0.192 5 E C 0.738 177.326 176.600 -0.020 0.000 0.993 5 E CA 1.603 57.991 56.400 -0.021 0.000 0.808 5 E CB -0.111 29.578 29.700 -0.017 0.000 0.764 5 E HN 0.705 nan 8.360 nan 0.000 0.449 6 K N -1.099 119.290 120.400 -0.019 0.000 2.316 6 K HA 0.630 4.951 4.320 0.002 0.000 0.251 6 K C -1.026 175.563 176.600 -0.019 0.000 0.934 6 K CA -0.778 55.498 56.287 -0.018 0.000 0.802 6 K CB 2.572 35.065 32.500 -0.012 0.000 1.171 6 K HN 0.051 nan 8.250 nan 0.000 0.426 7 V N 4.736 124.638 119.914 -0.020 0.000 2.481 7 V HA 0.180 4.301 4.120 0.002 0.000 0.286 7 V C 0.873 176.967 176.094 0.001 0.000 1.042 7 V CA -0.595 61.693 62.300 -0.020 0.000 0.928 7 V CB 1.163 32.961 31.823 -0.041 0.000 0.986 7 V HN 0.813 nan 8.190 nan 0.000 0.462 8 L N 3.798 125.037 121.223 0.027 0.000 2.298 8 L HA 0.281 4.622 4.340 0.002 0.000 0.209 8 L C 0.073 177.024 176.870 0.136 0.000 1.084 8 L CA 0.719 55.596 54.840 0.062 0.000 0.816 8 L CB 0.187 42.281 42.059 0.058 0.000 0.967 8 L HN 0.671 nan 8.230 nan 0.000 0.460 9 Y N -0.570 119.724 120.300 -0.010 0.000 2.513 9 Y HA 0.357 4.908 4.550 0.002 0.000 0.340 9 Y C -1.185 174.713 175.900 -0.003 0.000 1.055 9 Y CA -0.797 57.302 58.100 -0.002 0.000 1.020 9 Y CB 1.944 40.407 38.460 0.005 0.000 1.301 9 Y HN -0.304 nan 8.280 nan 0.000 0.453 10 T N 5.207 119.196 114.554 -0.942 0.000 2.815 10 T HA 0.701 5.053 4.350 0.002 0.000 0.289 10 T C -0.572 173.484 174.700 -1.074 0.000 1.000 10 T CA -0.455 61.205 62.100 -0.733 0.000 0.958 10 T CB 1.018 69.681 68.868 -0.342 0.000 0.944 10 T HN 0.805 nan 8.240 nan 0.000 0.442 11 A N 4.048 126.467 122.820 -0.668 0.000 2.363 11 A HA 0.755 5.076 4.320 0.002 0.000 0.270 11 A C -0.222 177.283 177.584 -0.130 0.000 1.121 11 A CA -0.435 51.467 52.037 -0.225 0.000 0.800 11 A CB -0.133 18.927 19.000 0.099 0.000 1.052 11 A HN 0.866 nan 8.150 nan 0.000 0.493 12 I N 2.960 123.490 120.570 -0.067 0.000 2.447 12 I HA 0.490 4.661 4.170 0.002 0.000 0.287 12 I C -0.337 175.777 176.117 -0.005 0.000 1.023 12 I CA -0.765 60.508 61.300 -0.045 0.000 1.083 12 I CB 2.042 40.010 38.000 -0.053 0.000 1.245 12 I HN 0.556 nan 8.210 nan 0.000 0.434 13 V N 1.475 121.388 119.914 -0.002 0.000 3.040 13 V HA 0.744 4.866 4.120 0.002 0.000 0.312 13 V C -0.489 175.605 176.094 0.000 0.000 1.115 13 V CA -0.307 61.998 62.300 0.008 0.000 0.998 13 V CB 2.133 33.967 31.823 0.018 0.000 1.042 13 V HN 0.648 nan 8.190 nan 0.000 0.433 14 T N 2.979 117.534 114.554 0.003 0.000 2.812 14 T HA 0.822 5.174 4.350 0.002 0.000 0.282 14 T C -0.130 174.571 174.700 0.001 0.000 0.990 14 T CA 0.117 62.217 62.100 -0.001 0.000 0.960 14 T CB 1.278 70.145 68.868 -0.001 0.000 0.948 14 T HN 1.409 nan 8.240 nan 0.000 0.438 15 A N 3.003 125.822 122.820 -0.002 0.000 2.317 15 A HA 0.853 5.175 4.320 0.002 0.000 0.327 15 A C 0.307 177.889 177.584 -0.003 0.000 1.178 15 A CA -0.779 51.257 52.037 -0.002 0.000 0.817 15 A CB 0.667 19.665 19.000 -0.003 0.000 1.189 15 A HN 0.826 nan 8.150 nan 0.000 0.489 16 T N -1.037 113.515 114.554 -0.003 0.000 2.893 16 T HA 0.705 5.057 4.350 0.002 0.000 0.293 16 T C 0.775 175.472 174.700 -0.005 0.000 1.027 16 T CA 0.229 62.327 62.100 -0.004 0.000 0.988 16 T CB 1.450 70.316 68.868 -0.003 0.000 1.043 16 T HN 2.432 nan 8.240 nan 0.000 0.461 17 G N 1.193 109.989 108.800 -0.006 0.000 2.729 17 G HA2 0.245 4.207 3.960 0.002 0.000 0.216 17 G HA3 0.245 4.207 3.960 0.002 0.000 0.216 17 G C 1.092 175.986 174.900 -0.011 0.000 1.252 17 G CA 0.824 45.919 45.100 -0.007 0.000 0.751 17 G HN 2.624 nan 8.290 nan 0.000 0.527 18 G N -0.591 108.202 108.800 -0.012 0.000 2.460 18 G HA2 -0.005 3.956 3.960 0.002 0.000 0.207 18 G HA3 -0.005 3.956 3.960 0.002 0.000 0.207 18 G C 0.545 175.433 174.900 -0.020 0.000 1.170 18 G CA 0.666 45.756 45.100 -0.017 0.000 1.151 18 G HN 1.026 nan 8.290 nan 0.000 0.575 19 R N 0.438 120.920 120.500 -0.030 0.000 2.237 19 R HA 0.056 4.398 4.340 0.002 0.000 0.219 19 R C 1.507 177.792 176.300 -0.026 0.000 1.080 19 R CA 1.304 57.383 56.100 -0.034 0.000 0.995 19 R CB -0.033 30.233 30.300 -0.058 0.000 0.875 19 R HN 0.404 nan 8.270 nan 0.000 0.462 20 D N -0.368 120.019 120.400 -0.022 0.000 2.369 20 D HA 0.055 4.697 4.640 0.002 0.000 0.211 20 D C 0.783 177.076 176.300 -0.010 0.000 1.077 20 D CA 0.191 54.181 54.000 -0.016 0.000 0.842 20 D CB 0.431 41.221 40.800 -0.015 0.000 0.947 20 D HN 0.163 nan 8.370 nan 0.000 0.509 21 G N -0.322 108.472 108.800 -0.010 0.000 3.227 21 G HA2 0.500 4.461 3.960 0.002 0.000 0.171 21 G HA3 0.500 4.461 3.960 0.002 0.000 0.171 21 G C -0.380 174.517 174.900 -0.004 0.000 1.463 21 G CA 0.142 45.239 45.100 -0.006 0.000 1.016 21 G HN 0.267 nan 8.290 nan 0.000 0.594 22 S N -2.188 113.511 115.700 -0.002 0.000 2.618 22 S HA 0.724 5.195 4.470 0.002 0.000 0.277 22 S C -1.435 173.167 174.600 0.003 0.000 1.138 22 S CA -0.677 57.524 58.200 0.001 0.000 0.844 22 S CB 2.046 65.247 63.200 0.002 0.000 1.127 22 S HN 0.809 nan 8.310 nan 0.000 0.474 23 V N 1.032 120.949 119.914 0.006 0.000 2.686 23 V HA 0.677 4.798 4.120 0.002 0.000 0.306 23 V C -1.043 175.058 176.094 0.012 0.000 1.065 23 V CA -0.635 61.670 62.300 0.009 0.000 0.894 23 V CB 1.674 33.504 31.823 0.012 0.000 1.004 23 V HN 0.902 nan 8.190 nan 0.000 0.424 24 V N 2.665 122.587 119.914 0.012 0.000 2.588 24 V HA 0.575 4.697 4.120 0.002 0.000 0.304 24 V C 0.327 176.432 176.094 0.018 0.000 1.042 24 V CA -0.630 61.679 62.300 0.015 0.000 0.877 24 V CB 2.136 33.966 31.823 0.012 0.000 0.996 24 V HN 1.015 nan 8.190 nan 0.000 0.425 25 S N 2.282 117.998 115.700 0.026 0.000 2.593 25 S HA 0.141 4.612 4.470 0.002 0.000 0.269 25 S C 1.416 176.033 174.600 0.027 0.000 1.334 25 S CA 0.131 58.351 58.200 0.033 0.000 1.015 25 S CB 1.211 64.442 63.200 0.051 0.000 0.912 25 S HN 1.211 nan 8.310 nan 0.000 0.541 26 S N 0.073 115.789 115.700 0.025 0.000 2.469 26 S HA -0.148 4.324 4.470 0.002 0.000 0.238 26 S C 0.714 175.329 174.600 0.025 0.000 0.998 26 S CA 0.951 59.162 58.200 0.018 0.000 0.957 26 S CB -0.763 62.442 63.200 0.008 0.000 0.764 26 S HN 0.906 nan 8.310 nan 0.000 0.514 27 D N -0.200 120.223 120.400 0.037 0.000 2.402 27 D HA 0.205 4.847 4.640 0.002 0.000 0.216 27 D C 0.264 176.582 176.300 0.031 0.000 1.128 27 D CA -0.299 53.724 54.000 0.038 0.000 0.833 27 D CB -0.700 40.133 40.800 0.054 0.000 0.971 27 D HN 0.172 nan 8.370 nan 0.000 0.503 28 N N -0.599 118.118 118.700 0.027 0.000 2.900 28 N HA -0.223 4.518 4.740 0.002 0.000 0.240 28 N C 1.384 176.907 175.510 0.023 0.000 0.953 28 N CA 1.137 54.200 53.050 0.022 0.000 0.950 28 N CB -1.587 36.910 38.487 0.017 0.000 1.102 28 N HN 0.436 nan 8.380 nan 0.000 0.593 29 V N -2.255 117.676 119.914 0.029 0.000 2.379 29 V HA 0.115 4.236 4.120 0.002 0.000 0.245 29 V C 1.080 177.189 176.094 0.025 0.000 1.044 29 V CA 1.189 63.505 62.300 0.026 0.000 1.036 29 V CB -0.197 31.643 31.823 0.028 0.000 0.664 29 V HN 0.197 nan 8.190 nan 0.000 0.453 30 L N 3.181 124.423 121.223 0.031 0.000 2.259 30 L HA 0.590 4.932 4.340 0.002 0.000 0.288 30 L C -0.569 176.315 176.870 0.024 0.000 1.051 30 L CA 0.060 54.917 54.840 0.029 0.000 0.824 30 L CB 0.297 42.379 42.059 0.038 0.000 1.206 30 L HN 0.443 nan 8.230 nan 0.000 0.429 31 N N 4.894 123.605 118.700 0.019 0.000 2.609 31 N HA 0.438 5.180 4.740 0.002 0.000 0.268 31 N C -1.638 173.880 175.510 0.012 0.000 1.106 31 N CA -0.222 52.837 53.050 0.015 0.000 0.823 31 N CB 1.355 39.850 38.487 0.013 0.000 1.263 31 N HN 0.350 nan 8.380 nan 0.000 0.533 32 V N 0.265 120.186 119.914 0.012 0.000 2.876 32 V HA 0.708 4.829 4.120 0.002 0.000 0.312 32 V C -0.487 175.611 176.094 0.007 0.000 1.085 32 V CA -0.960 61.346 62.300 0.010 0.000 0.945 32 V CB 2.158 33.989 31.823 0.013 0.000 1.017 32 V HN 0.135 nan 8.190 nan 0.000 0.428 33 K N 2.760 123.163 120.400 0.005 0.000 2.110 33 K HA 0.748 5.069 4.320 0.002 0.000 0.263 33 K C -1.182 175.419 176.600 0.002 0.000 0.975 33 K CA -0.521 55.768 56.287 0.002 0.000 0.895 33 K CB 2.022 34.522 32.500 0.001 0.000 1.060 33 K HN 0.649 nan 8.250 nan 0.000 0.448 34 L N 1.091 122.313 121.223 -0.001 0.000 2.346 34 L HA 0.387 4.729 4.340 0.002 0.000 0.276 34 L C -0.077 176.789 176.870 -0.007 0.000 1.006 34 L CA -0.138 54.700 54.840 -0.004 0.000 0.817 34 L CB 1.868 43.924 42.059 -0.005 0.000 1.272 34 L HN 0.719 nan 8.230 nan 0.000 0.421 35 S N 0.891 116.586 115.700 -0.009 0.000 2.570 35 S HA 0.780 5.251 4.470 0.002 0.000 0.286 35 S C -0.715 173.874 174.600 -0.018 0.000 1.099 35 S CA -0.965 57.228 58.200 -0.012 0.000 0.913 35 S CB 1.813 65.008 63.200 -0.009 0.000 1.085 35 S HN 0.168 nan 8.310 nan 0.000 0.480 36 V N 2.961 122.861 119.914 -0.023 0.000 2.408 36 V HA 0.336 4.457 4.120 0.002 0.000 0.267 36 V C -2.212 173.868 176.094 -0.023 0.000 1.047 36 V CA -1.594 60.686 62.300 -0.033 0.000 0.937 36 V CB 0.224 32.022 31.823 -0.042 0.000 0.999 36 V HN 0.718 nan 8.190 nan 0.000 0.472 37 P HA 0.116 nan 4.420 nan 0.000 0.271 37 P C 0.740 178.034 177.300 -0.010 0.000 1.233 37 P CA -0.187 62.906 63.100 -0.013 0.000 0.789 37 P CB 0.551 32.244 31.700 -0.011 0.000 0.951 38 Q N 0.917 120.715 119.800 -0.003 0.000 2.124 38 Q HA -0.120 4.221 4.340 0.002 0.000 0.202 38 Q C 2.234 178.239 176.000 0.008 0.000 0.977 38 Q CA 1.894 57.698 55.803 0.002 0.000 0.850 38 Q CB -0.940 27.800 28.738 0.003 0.000 0.901 38 Q HN 0.707 nan 8.270 nan 0.000 0.429 39 G N 1.307 110.113 108.800 0.009 0.000 2.450 39 G HA2 -0.207 3.754 3.960 0.002 0.000 0.220 39 G HA3 -0.207 3.754 3.960 0.002 0.000 0.220 39 G C 1.267 176.186 174.900 0.030 0.000 1.130 39 G CA 0.442 45.554 45.100 0.021 0.000 0.760 39 G HN 0.228 nan 8.290 nan 0.000 0.557 40 L N 0.587 121.815 121.223 0.008 0.000 2.627 40 L HA 0.275 4.616 4.340 0.002 0.000 0.232 40 L C 1.828 178.698 176.870 0.000 0.000 1.150 40 L CA 0.281 55.116 54.840 -0.009 0.000 0.917 40 L CB -0.070 41.940 42.059 -0.082 0.000 1.104 40 L HN 0.341 nan 8.230 nan 0.000 0.445 41 G N 0.099 108.908 108.800 0.015 0.000 2.176 41 G HA2 -0.221 3.741 3.960 0.002 0.000 0.252 41 G HA3 -0.221 3.741 3.960 0.002 0.000 0.252 41 G C 0.436 175.338 174.900 0.004 0.000 1.024 41 G CA 0.019 45.130 45.100 0.018 0.000 0.755 41 G HN 0.524 nan 8.290 nan 0.000 0.507 42 G N -0.693 108.103 108.800 -0.006 0.000 2.552 42 G HA2 0.754 4.715 3.960 0.002 0.000 0.318 42 G HA3 0.754 4.715 3.960 0.002 0.000 0.318 42 G C -0.710 174.187 174.900 -0.005 0.000 1.240 42 G CA -0.449 44.645 45.100 -0.011 0.000 1.002 42 G HN 0.082 nan 8.290 nan 0.000 0.493 43 P HA 0.139 nan 4.420 nan 0.000 0.249 43 P C 1.200 178.498 177.300 -0.003 0.000 1.229 43 P CA 1.016 64.114 63.100 -0.003 0.000 0.788 43 P CB 0.176 31.874 31.700 -0.003 0.000 1.072 44 G N -0.161 108.636 108.800 -0.005 0.000 2.601 44 G HA2 0.181 4.143 3.960 0.002 0.000 0.252 44 G HA3 0.181 4.143 3.960 0.002 0.000 0.252 44 G C 0.014 174.911 174.900 -0.005 0.000 1.294 44 G CA -0.153 44.944 45.100 -0.005 0.000 0.912 44 G HN 0.735 nan 8.290 nan 0.000 0.574 45 G N -3.433 105.365 108.800 -0.004 0.000 2.361 45 G HA2 0.537 4.499 3.960 0.002 0.000 0.331 45 G HA3 0.537 4.499 3.960 0.002 0.000 0.331 45 G C 0.515 175.413 174.900 -0.003 0.000 1.324 45 G CA 0.709 45.807 45.100 -0.004 0.000 0.984 45 G HN 2.263 nan 8.290 nan 0.000 0.586 46 S N -0.898 114.800 115.700 -0.002 0.000 2.634 46 S HA 0.506 4.977 4.470 0.002 0.000 0.221 46 S C 1.118 175.718 174.600 -0.001 0.000 0.952 46 S CA 0.725 58.924 58.200 -0.002 0.000 0.930 46 S CB 0.517 63.716 63.200 -0.001 0.000 0.780 46 S HN 1.697 nan 8.310 nan 0.000 0.498 47 G N 0.720 109.519 108.800 -0.002 0.000 2.425 47 G HA2 0.466 4.427 3.960 0.002 0.000 0.302 47 G HA3 0.466 4.427 3.960 0.002 0.000 0.302 47 G C -0.106 174.793 174.900 -0.001 0.000 1.159 47 G CA -0.405 44.694 45.100 -0.001 0.000 0.865 47 G HN 0.218 nan 8.290 nan 0.000 0.515 48 T N -0.457 114.098 114.554 0.002 0.000 2.773 48 T HA 0.422 4.773 4.350 0.002 0.000 0.337 48 T C 0.372 175.075 174.700 0.004 0.000 1.086 48 T CA 0.060 62.162 62.100 0.005 0.000 0.998 48 T CB 0.190 69.064 68.868 0.010 0.000 1.281 48 T HN 0.938 nan 8.240 nan 0.000 0.525 49 N N -1.348 117.358 118.700 0.010 0.000 2.823 49 N HA 0.416 5.157 4.740 0.002 0.000 0.251 49 N C -2.759 172.767 175.510 0.026 0.000 1.392 49 N CA -1.309 51.746 53.050 0.008 0.000 0.864 49 N CB 0.915 39.402 38.487 -0.001 0.000 1.481 49 N HN 0.095 nan 8.380 nan 0.000 0.508 50 P HA -0.093 nan 4.420 nan 0.000 0.218 50 P C 0.437 177.803 177.300 0.109 0.000 1.148 50 P CA 1.371 64.501 63.100 0.051 0.000 0.822 50 P CB 0.241 31.954 31.700 0.022 0.000 0.784 51 E N -0.542 119.714 120.200 0.093 0.000 2.072 51 E HA -0.161 4.190 4.350 0.002 0.000 0.191 51 E C 2.165 178.823 176.600 0.096 0.000 0.985 51 E CA 1.132 57.609 56.400 0.129 0.000 0.801 51 E CB -0.751 28.998 29.700 0.081 0.000 0.750 51 E HN 0.367 nan 8.360 nan 0.000 0.452 52 Q N -0.116 119.717 119.800 0.054 0.000 2.079 52 Q HA -0.092 4.250 4.340 0.002 0.000 0.200 52 Q C 2.203 178.231 176.000 0.045 0.000 0.974 52 Q CA 0.986 56.806 55.803 0.029 0.000 0.840 52 Q CB -0.121 28.626 28.738 0.015 0.000 0.898 52 Q HN 0.269 nan 8.270 nan 0.000 0.430 53 L N -0.473 120.795 121.223 0.075 0.000 2.046 53 L HA -0.176 4.165 4.340 0.002 0.000 0.208 53 L C 2.275 179.233 176.870 0.147 0.000 1.077 53 L CA 0.900 55.792 54.840 0.086 0.000 0.747 53 L CB -0.475 41.630 42.059 0.078 0.000 0.896 53 L HN 0.208 nan 8.230 nan 0.000 0.432 54 F N 1.076 121.029 119.950 0.005 0.000 2.102 54 F HA -0.177 4.352 4.527 0.002 0.000 0.298 54 F C 2.438 178.252 175.800 0.023 0.000 1.105 54 F CA 0.966 58.974 58.000 0.014 0.000 1.239 54 F CB -0.728 38.304 39.000 0.055 0.000 0.991 54 F HN 0.014 nan 8.300 nan 0.000 0.474 55 A N 0.556 123.321 122.820 -0.093 0.000 1.917 55 A HA -0.122 4.200 4.320 0.002 0.000 0.219 55 A C 2.502 180.007 177.584 -0.131 0.000 1.182 55 A CA 2.340 54.252 52.037 -0.209 0.000 0.633 55 A CB -1.599 17.322 19.000 -0.132 0.000 0.819 55 A HN 0.513 nan 8.150 nan 0.000 0.448 56 A N -0.733 122.055 122.820 -0.055 0.000 1.877 56 A HA 0.134 4.455 4.320 0.002 0.000 0.216 56 A C 2.423 179.980 177.584 -0.044 0.000 1.186 56 A CA 2.008 54.024 52.037 -0.034 0.000 0.620 56 A CB -1.344 17.652 19.000 -0.006 0.000 0.822 56 A HN 0.733 nan 8.150 nan 0.000 0.443 57 G N -2.210 106.551 108.800 -0.066 0.000 2.394 57 G HA2 -0.188 3.774 3.960 0.002 0.000 0.214 57 G HA3 -0.188 3.774 3.960 0.002 0.000 0.214 57 G C 1.585 176.316 174.900 -0.281 0.000 1.176 57 G CA 0.982 45.982 45.100 -0.167 0.000 0.786 57 G HN 0.575 nan 8.290 nan 0.000 0.533 58 Y N 2.159 122.189 120.300 -0.451 0.000 2.070 58 Y HA -0.283 4.269 4.550 0.002 0.000 0.280 58 Y C 3.375 179.204 175.900 -0.118 0.000 1.148 58 Y CA 1.825 59.707 58.100 -0.362 0.000 1.125 58 Y CB 0.074 38.245 38.460 -0.483 0.000 0.975 58 Y HN 0.386 nan 8.280 nan 0.000 0.492 59 S N 0.571 116.303 115.700 0.053 0.000 2.399 59 S HA -0.056 4.416 4.470 0.002 0.000 0.231 59 S C 1.224 175.890 174.600 0.109 0.000 1.022 59 S CA 0.268 58.487 58.200 0.032 0.000 0.983 59 S CB -0.930 62.225 63.200 -0.074 0.000 0.803 59 S HN 0.452 nan 8.310 nan 0.000 0.480 63 I N 0.872 121.544 120.570 0.169 0.000 2.151 63 I HA -0.258 3.913 4.170 0.002 0.000 0.243 63 I C 2.517 178.644 176.117 0.016 0.000 1.080 63 I CA 2.069 63.414 61.300 0.076 0.000 1.339 63 I CB -0.987 37.059 38.000 0.077 0.000 1.039 63 I HN 0.395 nan 8.210 nan 0.000 0.409 64 G N 0.207 109.027 108.800 0.033 0.000 2.394 64 G HA2 -0.155 3.806 3.960 0.002 0.000 0.215 64 G HA3 -0.155 3.806 3.960 0.002 0.000 0.215 64 G C 1.894 176.811 174.900 0.029 0.000 1.165 64 G CA 0.726 45.848 45.100 0.036 0.000 0.784 64 G HN 0.489 nan 8.290 nan 0.000 0.535 65 A N 0.755 123.552 122.820 -0.038 0.000 1.892 65 A HA -0.049 4.273 4.320 0.002 0.000 0.218 65 A C 2.443 179.971 177.584 -0.094 0.000 1.188 65 A CA 1.563 53.546 52.037 -0.089 0.000 0.631 65 A CB -0.490 18.360 19.000 -0.250 0.000 0.822 65 A HN 0.369 nan 8.150 nan 0.000 0.447 66 L N -0.894 120.195 121.223 -0.222 0.000 2.005 66 L HA -0.207 4.135 4.340 0.002 0.000 0.207 66 L C 2.641 179.486 176.870 -0.042 0.000 1.072 66 L CA 1.868 56.616 54.840 -0.154 0.000 0.744 66 L CB -0.452 41.522 42.059 -0.142 0.000 0.895 66 L HN 0.346 nan 8.230 nan 0.000 0.433 67 K N -0.555 119.841 120.400 -0.007 0.000 2.044 67 K HA -0.251 4.071 4.320 0.002 0.000 0.210 67 K C 2.068 178.679 176.600 0.020 0.000 1.049 67 K CA 1.920 58.214 56.287 0.012 0.000 0.927 67 K CB -0.447 32.072 32.500 0.032 0.000 0.713 67 K HN 0.099 nan 8.250 nan 0.000 0.443 68 F N 1.922 121.842 119.950 -0.050 0.000 2.046 68 F HA -0.268 4.260 4.527 0.002 0.000 0.297 68 F C 2.166 177.944 175.800 -0.038 0.000 1.123 68 F CA 1.801 59.778 58.000 -0.039 0.000 1.199 68 F CB -0.657 38.319 39.000 -0.039 0.000 0.972 68 F HN -0.127 nan 8.300 nan 0.000 0.474 69 V N -0.095 119.762 119.914 -0.095 0.000 2.343 69 V HA -0.157 3.964 4.120 0.002 0.000 0.247 69 V C 2.452 178.429 176.094 -0.196 0.000 1.051 69 V CA 1.646 63.842 62.300 -0.173 0.000 1.036 69 V CB -2.122 29.711 31.823 0.017 0.000 0.654 69 V HN 0.474 nan 8.190 nan 0.000 0.451 70 A N 1.266 124.010 122.820 -0.127 0.000 1.859 70 A HA -0.333 3.989 4.320 0.002 0.000 0.217 70 A C 2.342 179.841 177.584 -0.143 0.000 1.198 70 A CA 2.510 54.486 52.037 -0.102 0.000 0.629 70 A CB -1.220 17.742 19.000 -0.063 0.000 0.830 70 A HN 0.671 nan 8.150 nan 0.000 0.446 71 N N -0.132 118.458 118.700 -0.184 0.000 2.069 71 N HA -0.201 4.540 4.740 0.002 0.000 0.191 71 N C 1.824 177.193 175.510 -0.236 0.000 1.031 71 N CA 1.898 54.836 53.050 -0.187 0.000 0.852 71 N CB -0.309 38.073 38.487 -0.175 0.000 1.018 71 N HN 0.585 nan 8.380 nan 0.000 0.423 72 K N 0.557 120.719 120.400 -0.397 0.000 2.147 72 K HA -0.089 4.233 4.320 0.002 0.000 0.205 72 K C 0.713 177.197 176.600 -0.194 0.000 1.049 72 K CA 1.006 57.077 56.287 -0.361 0.000 0.936 72 K CB 0.119 32.280 32.500 -0.565 0.000 0.722 72 K HN 0.208 nan 8.250 nan 0.000 0.446 73 E N 0.593 120.697 120.200 -0.161 0.000 2.465 73 E HA -0.021 4.331 4.350 0.002 0.000 0.191 73 E C -0.199 176.357 176.600 -0.074 0.000 1.053 73 E CA 0.112 56.456 56.400 -0.094 0.000 0.869 73 E CB 0.402 30.059 29.700 -0.072 0.000 0.977 73 E HN 0.150 nan 8.360 nan 0.000 0.483 74 K N -0.557 119.792 120.400 -0.085 0.000 3.048 74 K HA -0.156 4.166 4.320 0.002 0.000 0.274 74 K C -0.339 176.231 176.600 -0.049 0.000 1.098 74 K CA 0.466 56.715 56.287 -0.063 0.000 0.807 74 K CB -1.824 30.647 32.500 -0.048 0.000 1.217 74 K HN -0.036 nan 8.250 nan 0.000 0.477 75 V N 1.422 121.305 119.914 -0.052 0.000 2.432 75 V HA 0.096 4.218 4.120 0.002 0.000 0.271 75 V C 0.572 176.644 176.094 -0.037 0.000 1.046 75 V CA -0.587 61.691 62.300 -0.038 0.000 0.945 75 V CB 1.281 33.084 31.823 -0.033 0.000 0.992 75 V HN 0.144 nan 8.190 nan 0.000 0.471 76 D N 3.890 124.274 120.400 -0.027 0.000 2.424 76 D HA 0.244 4.886 4.640 0.002 0.000 0.244 76 D C -0.423 175.867 176.300 -0.017 0.000 1.134 76 D CA -0.133 53.854 54.000 -0.022 0.000 0.881 76 D CB 0.812 41.602 40.800 -0.017 0.000 1.191 76 D HN 0.192 nan 8.370 nan 0.000 0.445 77 L N 6.074 127.288 121.223 -0.015 0.000 2.261 77 L HA 0.266 4.608 4.340 0.002 0.000 0.289 77 L C -1.282 175.585 176.870 -0.005 0.000 1.059 77 L CA -1.853 52.981 54.840 -0.009 0.000 0.816 77 L CB 0.879 42.933 42.059 -0.008 0.000 1.191 77 L HN 0.441 nan 8.230 nan 0.000 0.431 78 P HA 0.122 nan 4.420 nan 0.000 0.242 78 P C -0.220 177.080 177.300 -0.000 0.000 1.197 78 P CA 0.369 63.468 63.100 -0.002 0.000 0.765 78 P CB 0.649 32.347 31.700 -0.002 0.000 0.936 79 A N -0.964 121.857 122.820 0.001 0.000 2.605 79 A HA 0.309 4.631 4.320 0.002 0.000 0.294 79 A C -0.653 176.934 177.584 0.006 0.000 1.062 79 A CA -0.690 51.349 52.037 0.003 0.000 0.682 79 A CB 0.793 19.796 19.000 0.004 0.000 1.278 79 A HN -0.143 nan 8.150 nan 0.000 0.410 80 E N 1.453 121.658 120.200 0.007 0.000 2.558 80 E HA 0.104 4.455 4.350 0.002 0.000 0.255 80 E C -2.152 174.458 176.600 0.017 0.000 0.968 80 E CA -0.706 55.700 56.400 0.011 0.000 0.939 80 E CB 0.179 29.885 29.700 0.011 0.000 0.921 80 E HN 0.224 nan 8.360 nan 0.000 0.477 81 P HA -0.012 nan 4.420 nan 0.000 0.262 81 P C -0.585 176.740 177.300 0.041 0.000 1.199 81 P CA 0.619 63.740 63.100 0.036 0.000 0.763 81 P CB 0.329 32.054 31.700 0.041 0.000 0.790 82 R N 2.227 122.749 120.500 0.036 0.000 2.312 82 R HA 0.543 4.885 4.340 0.002 0.000 0.311 82 R C -0.800 175.523 176.300 0.037 0.000 1.004 82 R CA -0.799 55.318 56.100 0.029 0.000 0.902 82 R CB 1.179 31.487 30.300 0.014 0.000 1.073 82 R HN 0.212 nan 8.270 nan 0.000 0.457 83 V N 2.677 122.610 119.914 0.033 0.000 2.482 83 V HA 0.183 4.305 4.120 0.002 0.000 0.295 83 V C -0.345 175.732 176.094 -0.029 0.000 1.026 83 V CA -0.760 61.551 62.300 0.019 0.000 0.856 83 V CB 1.590 33.465 31.823 0.087 0.000 1.001 83 V HN 0.745 nan 8.190 nan 0.000 0.424 84 E N 3.487 123.651 120.200 -0.060 0.000 2.146 84 E HA 0.602 4.953 4.350 0.002 0.000 0.282 84 E C 0.047 176.566 176.600 -0.136 0.000 0.989 84 E CA -0.346 56.006 56.400 -0.080 0.000 0.799 84 E CB 1.480 31.140 29.700 -0.068 0.000 1.088 84 E HN 0.833 nan 8.360 nan 0.000 0.397 85 G N 4.285 112.996 108.800 -0.149 0.000 2.416 85 G HA2 0.519 4.480 3.960 0.002 0.000 0.329 85 G HA3 0.519 4.480 3.960 0.002 0.000 0.329 85 G C -0.799 173.985 174.900 -0.194 0.000 1.173 85 G CA -0.655 44.308 45.100 -0.229 0.000 0.929 85 G HN 0.505 nan 8.290 nan 0.000 0.475 86 R N 0.627 120.992 120.500 -0.225 0.000 2.628 86 R HA 0.577 4.918 4.340 0.002 0.000 0.288 86 R C -1.529 174.669 176.300 -0.169 0.000 0.980 86 R CA -0.777 55.228 56.100 -0.157 0.000 0.891 86 R CB 2.957 33.184 30.300 -0.121 0.000 1.188 86 R HN 0.340 nan 8.270 nan 0.000 0.450 87 V N 1.645 121.498 119.914 -0.101 0.000 2.443 87 V HA 0.531 4.652 4.120 0.002 0.000 0.293 87 V C 0.228 176.329 176.094 0.012 0.000 1.021 87 V CA -0.788 61.487 62.300 -0.041 0.000 0.848 87 V CB 1.837 33.669 31.823 0.014 0.000 0.998 87 V HN 0.960 nan 8.190 nan 0.000 0.424 88 G N 3.476 112.293 108.800 0.027 0.000 2.434 88 G HA2 0.790 4.751 3.960 0.002 0.000 0.330 88 G HA3 0.790 4.751 3.960 0.002 0.000 0.330 88 G C -1.192 173.755 174.900 0.079 0.000 1.155 88 G CA -0.584 44.540 45.100 0.040 0.000 0.917 88 G HN 0.725 nan 8.290 nan 0.000 0.493 89 I N 0.692 121.313 120.570 0.085 0.000 2.569 89 I HA 0.757 4.929 4.170 0.002 0.000 0.290 89 I C 0.051 176.269 176.117 0.168 0.000 1.088 89 I CA -0.478 60.897 61.300 0.126 0.000 1.047 89 I CB 1.910 39.963 38.000 0.088 0.000 1.237 89 I HN 0.763 nan 8.210 nan 0.000 0.421 90 G N 5.112 114.042 108.800 0.217 0.000 2.708 90 G HA2 0.410 4.371 3.960 0.002 0.000 0.289 90 G HA3 0.410 4.371 3.960 0.002 0.000 0.289 90 G C -1.688 173.304 174.900 0.154 0.000 1.416 90 G CA -0.681 44.535 45.100 0.195 0.000 0.829 90 G HN 0.589 nan 8.290 nan 0.000 0.480 91 E N -0.045 120.139 120.200 -0.026 0.000 2.316 91 E HA 0.355 4.706 4.350 0.002 0.000 0.275 91 E C 0.081 176.593 176.600 -0.148 0.000 1.029 91 E CA 0.020 56.255 56.400 -0.276 0.000 0.871 91 E CB 1.503 31.026 29.700 -0.296 0.000 1.022 91 E HN 0.510 nan 8.360 nan 0.000 0.418 92 I N -0.473 119.995 120.570 -0.170 0.000 2.910 92 I HA 0.571 4.742 4.170 0.002 0.000 0.310 92 I C -2.449 173.594 176.117 -0.123 0.000 1.043 92 I CA -3.145 58.099 61.300 -0.095 0.000 1.053 92 I CB 1.624 39.601 38.000 -0.039 0.000 1.242 92 I HN 0.214 nan 8.210 nan 0.000 0.452 93 P HA 0.189 nan 4.420 nan 0.000 0.267 93 P C 0.554 177.817 177.300 -0.062 0.000 1.205 93 P CA 0.833 63.890 63.100 -0.072 0.000 0.765 93 P CB 1.094 32.767 31.700 -0.044 0.000 0.828 94 G N 1.873 110.633 108.800 -0.066 0.000 2.424 94 G HA2 -0.029 3.932 3.960 0.002 0.000 0.207 94 G HA3 -0.029 3.932 3.960 0.002 0.000 0.207 94 G C 0.388 175.257 174.900 -0.053 0.000 1.061 94 G CA 0.442 45.517 45.100 -0.042 0.000 0.657 94 G HN 0.961 nan 8.290 nan 0.000 0.508 95 G N -0.794 107.934 108.800 -0.121 0.000 2.307 95 G HA2 0.511 4.473 3.960 0.002 0.000 0.077 95 G HA3 0.511 4.473 3.960 0.002 0.000 0.077 95 G C -0.982 173.646 174.900 -0.453 0.000 0.867 95 G CA 0.212 45.195 45.100 -0.196 0.000 1.246 95 G HN 0.922 nan 8.290 nan 0.000 0.489 96 F N 0.785 120.743 119.950 0.013 0.000 2.603 96 F HA 0.794 5.322 4.527 0.002 0.000 0.317 96 F C 0.630 176.443 175.800 0.022 0.000 1.066 96 F CA 0.062 58.072 58.000 0.018 0.000 0.941 96 F CB 2.550 41.561 39.000 0.018 0.000 1.291 96 F HN 0.767 nan 8.300 nan 0.000 0.472 97 G N 0.895 109.827 108.800 0.219 0.000 2.684 97 G HA2 0.707 4.668 3.960 0.002 0.000 0.290 97 G HA3 0.707 4.668 3.960 0.002 0.000 0.290 97 G C -2.043 172.946 174.900 0.148 0.000 1.425 97 G CA -0.854 44.333 45.100 0.145 0.000 0.822 97 G HN 0.567 nan 8.290 nan 0.000 0.482 98 L N -0.159 121.146 121.223 0.138 0.000 2.334 98 L HA 0.852 5.193 4.340 0.002 0.000 0.270 98 L C -0.307 176.647 176.870 0.139 0.000 1.018 98 L CA -1.270 53.666 54.840 0.159 0.000 0.811 98 L CB 1.933 44.127 42.059 0.224 0.000 1.271 98 L HN 0.407 nan 8.230 nan 0.000 0.443 99 V N 1.833 121.819 119.914 0.120 0.000 2.841 99 V HA 0.617 4.739 4.120 0.002 0.000 0.310 99 V C -0.976 175.143 176.094 0.042 0.000 1.090 99 V CA -0.449 61.898 62.300 0.079 0.000 0.930 99 V CB 2.553 34.401 31.823 0.040 0.000 1.014 99 V HN 0.420 nan 8.190 nan 0.000 0.425 100 V N 5.436 125.349 119.914 -0.002 0.000 2.513 100 V HA 0.630 4.752 4.120 0.002 0.000 0.299 100 V C -0.444 175.526 176.094 -0.207 0.000 1.035 100 V CA -0.560 61.654 62.300 -0.144 0.000 0.889 100 V CB 1.818 33.515 31.823 -0.210 0.000 0.988 100 V HN 0.966 nan 8.190 nan 0.000 0.440 101 E N 4.487 124.532 120.200 -0.258 0.000 2.218 101 E HA 0.574 4.925 4.350 0.002 0.000 0.263 101 E C -1.505 174.886 176.600 -0.348 0.000 0.879 101 E CA -0.553 55.693 56.400 -0.257 0.000 0.762 101 E CB 2.357 31.956 29.700 -0.168 0.000 1.166 101 E HN 0.510 nan 8.360 nan 0.000 0.415 102 L N 3.209 124.173 121.223 -0.431 0.000 2.296 102 L HA 0.521 4.862 4.340 0.002 0.000 0.286 102 L C 0.044 176.727 176.870 -0.311 0.000 1.023 102 L CA -0.629 53.929 54.840 -0.471 0.000 0.812 102 L CB 1.190 42.767 42.059 -0.803 0.000 1.223 102 L HN 0.298 nan 8.230 nan 0.000 0.421 103 R N 4.050 124.423 120.500 -0.212 0.000 2.239 103 R HA 0.557 4.898 4.340 0.002 0.000 0.332 103 R C -1.114 175.138 176.300 -0.080 0.000 0.988 103 R CA -0.563 55.460 56.100 -0.128 0.000 0.859 103 R CB 1.217 31.457 30.300 -0.099 0.000 1.148 103 R HN 0.462 nan 8.270 nan 0.000 0.482 104 I N 2.483 123.026 120.570 -0.045 0.000 2.330 104 I HA 0.357 4.528 4.170 0.002 0.000 0.289 104 I C 0.021 176.151 176.117 0.022 0.000 1.001 104 I CA -0.219 61.097 61.300 0.025 0.000 1.193 104 I CB 1.983 40.047 38.000 0.107 0.000 1.345 104 I HN 0.529 nan 8.210 nan 0.000 0.461 105 A N 6.094 128.928 122.820 0.023 0.000 2.304 105 A HA 0.848 5.169 4.320 0.002 0.000 0.323 105 A C -0.656 176.944 177.584 0.026 0.000 1.195 105 A CA -0.514 51.533 52.037 0.017 0.000 0.826 105 A CB 1.128 20.132 19.000 0.006 0.000 1.184 105 A HN 0.455 nan 8.150 nan 0.000 0.496 106 V N 2.895 122.821 119.914 0.021 0.000 2.385 106 V HA 0.183 4.304 4.120 0.002 0.000 0.277 106 V C 0.252 176.352 176.094 0.010 0.000 1.012 106 V CA -0.538 61.772 62.300 0.017 0.000 0.832 106 V CB 1.064 32.898 31.823 0.019 0.000 1.028 106 V HN 0.915 nan 8.190 nan 0.000 0.436 107 S N 3.066 118.770 115.700 0.007 0.000 2.563 107 S HA 0.347 4.819 4.470 0.002 0.000 0.294 107 S C 1.409 176.011 174.600 0.003 0.000 1.279 107 S CA 1.022 59.225 58.200 0.004 0.000 1.069 107 S CB 0.571 63.773 63.200 0.002 0.000 0.828 107 S HN 1.614 nan 8.310 nan 0.000 0.497 108 G N 2.637 111.438 108.800 0.002 0.000 2.179 108 G HA2 -0.298 3.664 3.960 0.002 0.000 0.260 108 G HA3 -0.298 3.664 3.960 0.002 0.000 0.260 108 G C 0.020 174.921 174.900 0.001 0.000 0.977 108 G CA 0.398 45.499 45.100 0.001 0.000 0.641 108 G HN 0.660 nan 8.290 nan 0.000 0.533 109 M N 1.722 121.324 119.600 0.003 0.000 2.180 109 M HA 0.479 4.960 4.480 0.002 0.000 0.358 109 M C 0.236 176.539 176.300 0.004 0.000 1.233 109 M CA -0.628 54.674 55.300 0.004 0.000 1.114 109 M CB 0.474 33.078 32.600 0.006 0.000 1.594 109 M HN 0.079 nan 8.290 nan 0.000 0.467 110 E N 3.756 123.958 120.200 0.003 0.000 2.502 110 E HA -0.058 4.294 4.350 0.002 0.000 0.261 110 E C 0.746 177.349 176.600 0.006 0.000 0.974 110 E CA 0.183 56.585 56.400 0.004 0.000 0.936 110 E CB 0.332 30.034 29.700 0.003 0.000 0.926 110 E HN 0.636 nan 8.360 nan 0.000 0.459 111 R N 1.656 122.160 120.500 0.006 0.000 2.096 111 R HA -0.126 4.215 4.340 0.002 0.000 0.235 111 R C 2.147 178.453 176.300 0.011 0.000 1.127 111 R CA 1.513 57.618 56.100 0.008 0.000 0.968 111 R CB -0.917 29.386 30.300 0.005 0.000 0.861 111 R HN 0.623 nan 8.270 nan 0.000 0.440 112 S N 0.539 116.244 115.700 0.009 0.000 2.382 112 S HA -0.161 4.310 4.470 0.002 0.000 0.228 112 S C 1.993 176.602 174.600 0.013 0.000 1.027 112 S CA 1.333 59.539 58.200 0.011 0.000 0.991 112 S CB -0.175 63.030 63.200 0.008 0.000 0.823 112 S HN 0.145 nan 8.310 nan 0.000 0.469 113 M N 1.322 120.929 119.600 0.011 0.000 2.193 113 M HA 0.279 4.760 4.480 0.002 0.000 0.265 113 M C 1.893 178.203 176.300 0.016 0.000 1.071 113 M CA 0.981 56.288 55.300 0.010 0.000 1.140 113 M CB -1.064 31.539 32.600 0.004 0.000 1.369 113 M HN 0.365 nan 8.290 nan 0.000 0.423 114 L N 0.402 121.636 121.223 0.019 0.000 2.042 114 L HA -0.213 4.129 4.340 0.002 0.000 0.210 114 L C 2.350 179.246 176.870 0.042 0.000 1.076 114 L CA 2.136 56.993 54.840 0.029 0.000 0.749 114 L CB -1.209 40.866 42.059 0.027 0.000 0.893 114 L HN 0.516 nan 8.230 nan 0.000 0.432 115 Q N -1.125 118.696 119.800 0.035 0.000 2.096 115 Q HA -0.182 4.159 4.340 0.002 0.000 0.204 115 Q C 2.115 178.146 176.000 0.052 0.000 0.982 115 Q CA 2.609 58.437 55.803 0.041 0.000 0.850 115 Q CB -0.520 28.235 28.738 0.028 0.000 0.901 115 Q HN 0.531 nan 8.270 nan 0.000 0.422 116 T N 0.639 115.216 114.554 0.040 0.000 2.674 116 T HA -0.088 4.263 4.350 0.002 0.000 0.265 116 T C 1.651 176.379 174.700 0.047 0.000 1.039 116 T CA 1.451 63.575 62.100 0.039 0.000 1.150 116 T CB -0.276 68.607 68.868 0.024 0.000 0.864 116 T HN 0.248 nan 8.240 nan 0.000 0.427 117 L N 0.708 121.953 121.223 0.036 0.000 2.083 117 L HA -0.080 4.261 4.340 0.002 0.000 0.209 117 L C 2.656 179.558 176.870 0.053 0.000 1.083 117 L CA 0.879 55.735 54.840 0.027 0.000 0.752 117 L CB -0.840 41.223 42.059 0.007 0.000 0.899 117 L HN 0.150 nan 8.230 nan 0.000 0.433 118 V N -0.001 119.975 119.914 0.104 0.000 2.295 118 V HA -0.284 3.837 4.120 0.002 0.000 0.246 118 V C 2.161 178.418 176.094 0.271 0.000 1.049 118 V CA 1.975 64.406 62.300 0.219 0.000 1.024 118 V CB -0.469 31.480 31.823 0.210 0.000 0.648 118 V HN 0.436 nan 8.190 nan 0.000 0.447 119 D N -0.283 120.227 120.400 0.184 0.000 2.144 119 D HA -0.144 4.497 4.640 0.002 0.000 0.199 119 D C 2.241 178.662 176.300 0.201 0.000 0.984 119 D CA 1.136 55.258 54.000 0.202 0.000 0.834 119 D CB -0.127 40.752 40.800 0.132 0.000 0.955 119 D HN 0.426 nan 8.370 nan 0.000 0.465 120 K N 0.551 121.032 120.400 0.135 0.000 2.062 120 K HA 0.014 4.335 4.320 0.002 0.000 0.205 120 K C 2.164 178.830 176.600 0.110 0.000 1.051 120 K CA 0.945 57.296 56.287 0.106 0.000 0.941 120 K CB -0.023 32.516 32.500 0.066 0.000 0.719 120 K HN -0.010 nan 8.250 nan 0.000 0.440 121 A N 0.943 123.799 122.820 0.060 0.000 1.908 121 A HA -0.241 4.081 4.320 0.002 0.000 0.218 121 A C 1.912 179.547 177.584 0.085 0.000 1.181 121 A CA 1.892 53.876 52.037 -0.088 0.000 0.627 121 A CB -0.855 17.848 19.000 -0.495 0.000 0.818 121 A HN 0.367 nan 8.150 nan 0.000 0.445 122 H N -0.127 119.095 119.070 0.255 0.000 2.489 122 H HA -0.077 4.480 4.556 0.002 0.000 0.295 122 H C 2.284 177.757 175.328 0.242 0.000 1.082 122 H CA 2.363 58.673 56.048 0.436 0.000 1.295 122 H CB -0.148 29.848 29.762 0.390 0.000 1.380 122 H HN 0.464 nan 8.280 nan 0.000 0.548 123 R N 0.279 120.856 120.500 0.129 0.000 2.127 123 R HA 0.158 4.499 4.340 0.002 0.000 0.217 123 R C 2.517 178.825 176.300 0.014 0.000 1.074 123 R CA 1.248 57.362 56.100 0.023 0.000 0.991 123 R CB -1.214 29.119 30.300 0.055 0.000 0.895 123 R HN 0.413 nan 8.270 nan 0.000 0.450 124 V N -3.304 116.637 119.914 0.044 0.000 3.354 124 V HA 0.223 4.345 4.120 0.002 0.000 0.258 124 V C 1.386 177.476 176.094 -0.007 0.000 1.159 124 V CA -0.519 61.782 62.300 0.002 0.000 1.125 124 V CB -1.061 30.762 31.823 0.000 0.000 0.774 124 V HN 0.497 nan 8.190 nan 0.000 0.464 125 C N 3.327 122.670 119.300 0.073 0.000 2.651 125 C HA 0.330 4.791 4.460 0.002 0.000 0.410 125 C C -0.054 174.971 174.990 0.059 0.000 1.372 125 C CA -0.559 58.547 59.018 0.146 0.000 1.707 125 C CB 0.563 28.559 27.740 0.427 0.000 2.501 125 C HN 0.432 nan 8.230 nan 0.000 0.598 126 P HA -0.145 nan 4.420 nan 0.000 0.216 126 P C 0.692 177.785 177.300 -0.345 0.000 1.154 126 P CA 1.944 64.917 63.100 -0.211 0.000 0.865 126 P CB -0.087 31.434 31.700 -0.297 0.000 0.789 127 Y N -1.052 119.146 120.300 -0.170 0.000 2.314 127 Y HA -0.071 4.480 4.550 0.002 0.000 0.293 127 Y C 2.571 178.277 175.900 -0.323 0.000 1.129 127 Y CA 1.153 59.020 58.100 -0.388 0.000 1.201 127 Y CB -0.969 36.984 38.460 -0.846 0.000 0.999 127 Y HN -0.072 nan 8.280 nan 0.000 0.541 128 S N -0.001 115.722 115.700 0.037 0.000 2.371 128 S HA -0.157 4.315 4.470 0.002 0.000 0.224 128 S C 1.791 176.393 174.600 0.003 0.000 1.029 128 S CA 1.105 59.415 58.200 0.183 0.000 0.978 128 S CB -0.289 63.006 63.200 0.158 0.000 0.833 128 S HN 0.496 nan 8.310 nan 0.000 0.466 129 N N 2.202 120.872 118.700 -0.051 0.000 2.120 129 N HA -0.030 4.711 4.740 0.002 0.000 0.188 129 N C 1.836 177.312 175.510 -0.057 0.000 1.024 129 N CA 1.312 54.322 53.050 -0.066 0.000 0.852 129 N CB -0.636 37.803 38.487 -0.081 0.000 1.003 129 N HN 0.415 nan 8.380 nan 0.000 0.424 130 A N 0.297 123.064 122.820 -0.088 0.000 1.978 130 A HA -0.125 4.197 4.320 0.002 0.000 0.220 130 A C 2.126 179.703 177.584 -0.011 0.000 1.170 130 A CA 2.258 54.245 52.037 -0.085 0.000 0.636 130 A CB -0.699 18.207 19.000 -0.157 0.000 0.810 130 A HN 0.517 nan 8.150 nan 0.000 0.448 131 T N -3.865 110.722 114.554 0.056 0.000 3.054 131 T HA 0.284 4.636 4.350 0.002 0.000 0.255 131 T C 0.691 175.464 174.700 0.121 0.000 1.035 131 T CA -0.141 62.034 62.100 0.125 0.000 0.941 131 T CB -0.230 68.805 68.868 0.278 0.000 1.026 131 T HN 0.273 nan 8.240 nan 0.000 0.533 132 R N 1.720 122.266 120.500 0.076 0.000 2.486 132 R HA 0.381 4.723 4.340 0.002 0.000 0.303 132 R C 1.564 177.901 176.300 0.061 0.000 0.958 132 R CA 1.460 57.597 56.100 0.062 0.000 1.077 132 R CB -0.867 29.438 30.300 0.009 0.000 0.921 132 R HN 0.490 nan 8.270 nan 0.000 0.406 133 G N 3.127 111.973 108.800 0.078 0.000 2.179 133 G HA2 -0.376 3.585 3.960 0.002 0.000 0.260 133 G HA3 -0.376 3.585 3.960 0.002 0.000 0.260 133 G C 0.482 175.417 174.900 0.058 0.000 0.977 133 G CA 0.699 45.836 45.100 0.061 0.000 0.641 133 G HN 0.736 nan 8.290 nan 0.000 0.533 134 N N -0.340 118.402 118.700 0.069 0.000 2.407 134 N HA 0.385 5.127 4.740 0.002 0.000 0.182 134 N C 0.855 176.412 175.510 0.078 0.000 1.079 134 N CA 0.724 53.812 53.050 0.062 0.000 0.882 134 N CB 0.575 39.095 38.487 0.055 0.000 1.106 134 N HN 0.766 nan 8.380 nan 0.000 0.461 135 I N -2.777 117.857 120.570 0.106 0.000 3.042 135 I HA 0.477 4.649 4.170 0.002 0.000 0.310 135 I C -1.444 174.742 176.117 0.114 0.000 1.117 135 I CA -1.137 60.232 61.300 0.115 0.000 1.003 135 I CB 2.027 40.121 38.000 0.157 0.000 1.228 135 I HN -0.280 nan 8.210 nan 0.000 0.443 136 D N 3.400 123.853 120.400 0.088 0.000 2.351 136 D HA 0.306 4.947 4.640 0.002 0.000 0.251 136 D C -0.527 175.810 176.300 0.062 0.000 1.137 136 D CA 0.113 54.153 54.000 0.066 0.000 0.879 136 D CB 2.212 43.031 40.800 0.032 0.000 1.181 136 D HN 0.289 nan 8.370 nan 0.000 0.448 137 V N 3.303 123.249 119.914 0.054 0.000 2.326 137 V HA 0.132 4.253 4.120 0.002 0.000 0.281 137 V C 0.221 176.224 176.094 -0.151 0.000 1.015 137 V CA -0.853 61.427 62.300 -0.033 0.000 0.823 137 V CB 1.621 33.497 31.823 0.089 0.000 1.009 137 V HN 0.237 nan 8.190 nan 0.000 0.436 138 V N 6.535 126.345 119.914 -0.174 0.000 2.432 138 V HA 0.371 4.492 4.120 0.002 0.000 0.271 138 V C 0.081 176.015 176.094 -0.267 0.000 1.046 138 V CA -0.382 61.812 62.300 -0.178 0.000 0.945 138 V CB 1.123 32.872 31.823 -0.123 0.000 0.992 138 V HN 0.631 nan 8.190 nan 0.000 0.471 139 L N 6.793 127.855 121.223 -0.269 0.000 2.255 139 L HA 0.569 4.910 4.340 0.002 0.000 0.289 139 L C -0.409 176.361 176.870 -0.167 0.000 1.046 139 L CA -0.044 54.624 54.840 -0.287 0.000 0.816 139 L CB 0.767 42.659 42.059 -0.278 0.000 1.197 139 L HN 0.496 nan 8.230 nan 0.000 0.427 140 I N 4.441 124.916 120.570 -0.159 0.000 2.433 140 I HA 0.356 4.527 4.170 0.002 0.000 0.292 140 I C -0.257 175.819 176.117 -0.068 0.000 1.001 140 I CA -0.567 60.673 61.300 -0.100 0.000 1.119 140 I CB 2.009 39.948 38.000 -0.101 0.000 1.289 140 I HN 0.399 nan 8.210 nan 0.000 0.438 141 L N 6.425 127.625 121.223 -0.039 0.000 2.276 141 L HA 0.487 4.829 4.340 0.002 0.000 0.286 141 L C -0.448 176.410 176.870 -0.020 0.000 1.061 141 L CA -0.618 54.212 54.840 -0.017 0.000 0.807 141 L CB 0.805 42.863 42.059 -0.003 0.000 1.177 141 L HN 0.364 nan 8.230 nan 0.000 0.429 142 I N 2.091 122.651 120.570 -0.015 0.000 2.441 142 I HA 0.322 4.493 4.170 0.002 0.000 0.295 142 I C 0.314 176.426 176.117 -0.008 0.000 0.994 142 I CA -0.492 60.798 61.300 -0.016 0.000 1.144 142 I CB 1.727 39.715 38.000 -0.021 0.000 1.314 142 I HN 0.538 nan 8.210 nan 0.000 0.445 143 D N 0.000 120.395 120.400 -0.009 0.000 6.856 143 D HA 0.000 4.641 4.640 0.002 0.000 0.175 143 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 143 D CB 0.000 40.796 40.800 -0.006 0.000 0.688 143 D HN 0.000 nan 8.370 nan 0.000 0.683