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 1h4o_1_C DATA FIRST_RESID 1 DATA SEQUENCE APIKVGDAIP AVEVFEGEPG NKVNLAELFK GKKGVLFGVP GAFTPGCSKT DATA SEQUENCE HLPGFVEQAE ALKAKGVQVV ACLSVNDAFV TGEWGRAHKA EGKVRLLADP DATA SEQUENCE TGAFGKETDL LLDDSLVSIF GNRRLKRFSM VVQDGIVKAL NVEPDGTGLT DATA SEQUENCE CSLAPNIISQ L 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 0.000 177.532 177.584 -0.087 0.000 1.274 1 A CA 0.000 51.998 52.037 -0.065 0.000 0.836 1 A CB 0.000 18.966 19.000 -0.057 0.000 0.831 2 P HA 0.364 nan 4.420 nan 0.000 0.271 2 P C 0.198 177.432 177.300 -0.110 0.000 1.220 2 P CA -0.151 62.888 63.100 -0.102 0.000 0.768 2 P CB 0.510 32.165 31.700 -0.076 0.000 0.848 3 I N 3.005 123.484 120.570 -0.152 0.000 2.813 3 I HA 0.077 4.248 4.170 0.001 0.000 0.287 3 I C 0.469 176.527 176.117 -0.100 0.000 1.196 3 I CA 0.288 61.503 61.300 -0.141 0.000 1.421 3 I CB 0.236 38.117 38.000 -0.198 0.000 1.365 3 I HN 0.453 nan 8.210 nan 0.000 0.591 4 K N 5.101 125.458 120.400 -0.072 0.000 2.533 4 K HA 0.444 4.764 4.320 0.001 0.000 0.272 4 K C -1.359 175.220 176.600 -0.036 0.000 0.985 4 K CA -0.980 55.278 56.287 -0.048 0.000 0.876 4 K CB 1.384 33.861 32.500 -0.038 0.000 1.452 4 K HN 0.294 nan 8.250 nan 0.000 0.439 5 V N 1.414 121.315 119.914 -0.022 0.000 2.720 5 V HA 0.123 4.243 4.120 0.001 0.000 0.307 5 V C 1.431 177.515 176.094 -0.016 0.000 1.071 5 V CA 2.263 64.555 62.300 -0.015 0.000 1.199 5 V CB 0.097 31.917 31.823 -0.006 0.000 0.900 5 V HN 1.147 nan 8.190 nan 0.000 0.494 6 G N 3.814 112.604 108.800 -0.015 0.000 2.279 6 G HA2 -0.179 3.781 3.960 0.001 0.000 0.223 6 G HA3 -0.179 3.781 3.960 0.001 0.000 0.223 6 G C -0.016 174.874 174.900 -0.017 0.000 1.015 6 G CA 0.037 45.129 45.100 -0.014 0.000 0.621 6 G HN 0.662 nan 8.290 nan 0.000 0.506 7 D N 1.417 121.803 120.400 -0.024 0.000 2.357 7 D HA 0.591 5.231 4.640 0.001 0.000 0.242 7 D C 0.816 177.104 176.300 -0.020 0.000 1.153 7 D CA 0.775 54.759 54.000 -0.027 0.000 0.918 7 D CB 1.191 41.966 40.800 -0.041 0.000 1.181 7 D HN 0.743 nan 8.370 nan 0.000 0.435 8 A N 1.519 124.331 122.820 -0.014 0.000 2.363 8 A HA 0.294 4.615 4.320 0.001 0.000 0.270 8 A C 0.190 177.778 177.584 0.007 0.000 1.121 8 A CA -0.486 51.551 52.037 -0.000 0.000 0.800 8 A CB 0.154 19.159 19.000 0.007 0.000 1.052 8 A HN 0.534 nan 8.150 nan 0.000 0.493 9 I N 4.431 125.018 120.570 0.027 0.000 2.668 9 I HA 0.155 4.325 4.170 0.001 0.000 0.285 9 I C -1.527 174.647 176.117 0.096 0.000 1.168 9 I CA -1.165 60.182 61.300 0.079 0.000 1.424 9 I CB 0.629 38.678 38.000 0.081 0.000 1.377 9 I HN 0.504 nan 8.210 nan 0.000 0.560 10 P HA 0.089 nan 4.420 nan 0.000 0.272 10 P C -0.947 176.415 177.300 0.104 0.000 1.223 10 P CA -0.502 62.638 63.100 0.067 0.000 0.784 10 P CB 0.711 32.417 31.700 0.009 0.000 0.923 11 A N 2.788 125.644 122.820 0.060 0.000 3.074 11 A HA 0.261 4.581 4.320 0.001 0.000 0.251 11 A C 0.442 178.048 177.584 0.038 0.000 1.695 11 A CA -0.323 51.742 52.037 0.046 0.000 1.343 11 A CB -1.209 17.805 19.000 0.023 0.000 1.078 11 A HN 0.352 nan 8.150 nan 0.000 0.644 12 V N 0.774 120.732 119.914 0.074 0.000 2.583 12 V HA 0.129 4.249 4.120 0.001 0.000 0.287 12 V C 0.581 176.659 176.094 -0.027 0.000 1.051 12 V CA -0.436 61.898 62.300 0.058 0.000 1.010 12 V CB 1.414 33.336 31.823 0.165 0.000 0.988 12 V HN 0.776 nan 8.190 nan 0.000 0.478 13 E N 3.692 123.839 120.200 -0.089 0.000 2.200 13 E HA 0.540 4.891 4.350 0.001 0.000 0.283 13 E C -0.641 175.694 176.600 -0.442 0.000 1.015 13 E CA -0.442 55.813 56.400 -0.240 0.000 0.819 13 E CB 1.465 31.043 29.700 -0.204 0.000 1.081 13 E HN 0.622 nan 8.360 nan 0.000 0.397 14 V N 1.055 120.602 119.914 -0.611 0.000 3.164 14 V HA 0.722 4.842 4.120 0.001 0.000 0.313 14 V C -1.000 174.444 176.094 -1.083 0.000 1.188 14 V CA -0.906 60.969 62.300 -0.708 0.000 1.058 14 V CB 1.256 32.908 31.823 -0.285 0.000 1.110 14 V HN 0.555 nan 8.190 nan 0.000 0.453 15 F N -0.500 119.408 119.950 -0.069 0.000 2.593 15 F HA 0.806 5.334 4.527 0.001 0.000 0.320 15 F C -0.071 175.673 175.800 -0.093 0.000 1.060 15 F CA -0.558 57.391 58.000 -0.084 0.000 0.940 15 F CB 1.996 40.937 39.000 -0.098 0.000 1.268 15 F HN 0.750 nan 8.300 nan 0.000 0.475 16 E N 0.110 120.357 120.200 0.079 0.000 2.265 16 E HA 0.478 4.828 4.350 0.001 0.000 0.262 16 E C 0.453 177.053 176.600 0.000 0.000 0.889 16 E CA 0.188 56.591 56.400 0.006 0.000 0.789 16 E CB 1.465 31.141 29.700 -0.039 0.000 1.221 16 E HN 0.821 nan 8.360 nan 0.000 0.414 17 G N 4.463 113.262 108.800 -0.003 0.000 2.708 17 G HA2 -0.322 3.638 3.960 0.001 0.000 0.229 17 G HA3 -0.322 3.638 3.960 0.001 0.000 0.229 17 G C -0.084 174.786 174.900 -0.050 0.000 1.236 17 G CA 0.768 45.869 45.100 0.002 0.000 0.749 17 G HN 0.600 nan 8.290 nan 0.000 0.515 18 E N -0.418 119.703 120.200 -0.132 0.000 2.412 18 E HA 0.516 4.867 4.350 0.001 0.000 0.279 18 E C -2.761 173.640 176.600 -0.332 0.000 0.984 18 E CA -1.818 54.363 56.400 -0.365 0.000 0.788 18 E CB 1.589 31.178 29.700 -0.185 0.000 1.277 18 E HN 0.024 nan 8.360 nan 0.000 0.455 19 P HA -0.067 nan 4.420 nan 0.000 0.225 19 P C 1.091 178.222 177.300 -0.281 0.000 1.148 19 P CA 1.339 64.143 63.100 -0.494 0.000 0.779 19 P CB 0.079 31.449 31.700 -0.551 0.000 0.780 20 G N -1.278 107.443 108.800 -0.131 0.000 2.712 20 G HA2 -0.073 3.888 3.960 0.001 0.000 0.212 20 G HA3 -0.073 3.888 3.960 0.001 0.000 0.212 20 G C 0.571 175.512 174.900 0.069 0.000 1.142 20 G CA -0.023 45.066 45.100 -0.019 0.000 0.789 20 G HN 0.231 nan 8.290 nan 0.000 0.535 21 N N 1.648 120.401 118.700 0.087 0.000 2.558 21 N HA 0.253 4.993 4.740 0.001 0.000 0.233 21 N C -0.437 175.154 175.510 0.136 0.000 1.038 21 N CA 0.090 53.188 53.050 0.081 0.000 0.934 21 N CB 1.293 39.797 38.487 0.028 0.000 1.175 21 N HN 0.249 nan 8.380 nan 0.000 0.512 22 K N 0.650 121.106 120.400 0.093 0.000 2.174 22 K HA 0.528 4.849 4.320 0.001 0.000 0.275 22 K C -0.410 176.107 176.600 -0.139 0.000 1.015 22 K CA -0.538 55.720 56.287 -0.048 0.000 0.933 22 K CB 1.564 34.057 32.500 -0.011 0.000 1.025 22 K HN 0.067 nan 8.250 nan 0.000 0.463 23 V N 2.690 122.452 119.914 -0.254 0.000 2.623 23 V HA 0.156 4.277 4.120 0.001 0.000 0.304 23 V C -0.761 175.206 176.094 -0.212 0.000 1.054 23 V CA -1.081 61.097 62.300 -0.203 0.000 0.882 23 V CB 1.773 33.475 31.823 -0.200 0.000 1.002 23 V HN 0.755 nan 8.190 nan 0.000 0.424 24 N N 4.368 122.981 118.700 -0.146 0.000 2.426 24 N HA 0.317 5.057 4.740 0.001 0.000 0.257 24 N C 0.873 176.338 175.510 -0.075 0.000 1.002 24 N CA -0.283 52.705 53.050 -0.104 0.000 0.942 24 N CB 1.636 40.083 38.487 -0.066 0.000 1.112 24 N HN 0.683 nan 8.380 nan 0.000 0.499 25 L N 2.902 124.100 121.223 -0.040 0.000 2.127 25 L HA -0.190 4.150 4.340 0.001 0.000 0.211 25 L C 2.210 179.158 176.870 0.129 0.000 1.089 25 L CA 1.417 56.279 54.840 0.036 0.000 0.757 25 L CB -0.267 41.847 42.059 0.091 0.000 0.899 25 L HN 0.617 nan 8.230 nan 0.000 0.434 26 A N -0.504 122.369 122.820 0.088 0.000 1.929 26 A HA -0.221 4.100 4.320 0.001 0.000 0.216 26 A C 2.253 179.876 177.584 0.065 0.000 1.176 26 A CA 1.556 53.653 52.037 0.100 0.000 0.628 26 A CB -0.330 18.708 19.000 0.063 0.000 0.816 26 A HN 0.445 nan 8.150 nan 0.000 0.444 27 E N -0.627 119.576 120.200 0.006 0.000 2.107 27 E HA -0.143 4.208 4.350 0.001 0.000 0.191 27 E C 1.853 178.407 176.600 -0.076 0.000 0.982 27 E CA 0.920 57.303 56.400 -0.027 0.000 0.809 27 E CB -0.149 29.522 29.700 -0.048 0.000 0.756 27 E HN 0.426 nan 8.360 nan 0.000 0.459 28 L N -0.027 121.104 121.223 -0.154 0.000 2.079 28 L HA -0.144 4.196 4.340 0.001 0.000 0.210 28 L C 1.356 177.941 176.870 -0.476 0.000 1.081 28 L CA 1.757 56.375 54.840 -0.370 0.000 0.752 28 L CB -0.287 41.432 42.059 -0.567 0.000 0.896 28 L HN 0.151 nan 8.230 nan 0.000 0.433 29 F N -0.654 119.277 119.950 -0.031 0.000 2.695 29 F HA 0.247 4.774 4.527 0.000 0.000 0.303 29 F C 1.161 176.955 175.800 -0.010 0.000 1.091 29 F CA -0.385 57.604 58.000 -0.018 0.000 1.300 29 F CB -0.401 38.593 39.000 -0.011 0.000 1.071 29 F HN -0.079 nan 8.300 nan 0.000 0.578 30 K N 0.568 121.026 120.400 0.097 0.000 2.412 30 K HA 0.301 4.621 4.320 0.001 0.000 0.281 30 K C 1.250 177.878 176.600 0.047 0.000 1.027 30 K CA 0.901 57.228 56.287 0.067 0.000 0.989 30 K CB 0.272 32.791 32.500 0.031 0.000 0.935 30 K HN 0.391 nan 8.250 nan 0.000 0.475 31 G N 3.036 111.865 108.800 0.048 0.000 2.153 31 G HA2 -0.297 3.664 3.960 0.001 0.000 0.252 31 G HA3 -0.297 3.664 3.960 0.001 0.000 0.252 31 G C -0.454 174.469 174.900 0.039 0.000 0.994 31 G CA 0.900 46.021 45.100 0.034 0.000 0.698 31 G HN 0.619 nan 8.290 nan 0.000 0.521 32 K N -1.190 119.248 120.400 0.064 0.000 2.495 32 K HA 0.614 4.934 4.320 0.001 0.000 0.268 32 K C -0.514 176.148 176.600 0.104 0.000 1.008 32 K CA -1.044 55.285 56.287 0.071 0.000 0.882 32 K CB 1.809 34.349 32.500 0.067 0.000 1.443 32 K HN 0.097 nan 8.250 nan 0.000 0.447 33 K N 0.464 120.921 120.400 0.096 0.000 2.185 33 K HA 0.579 4.900 4.320 0.001 0.000 0.269 33 K C -0.759 175.933 176.600 0.153 0.000 0.987 33 K CA -0.434 55.915 56.287 0.103 0.000 0.865 33 K CB 1.322 33.863 32.500 0.068 0.000 1.090 33 K HN 0.743 nan 8.250 nan 0.000 0.450 34 G N 1.313 110.233 108.800 0.200 0.000 2.725 34 G HA2 0.563 4.523 3.960 0.001 0.000 0.288 34 G HA3 0.563 4.523 3.960 0.001 0.000 0.288 34 G C -1.687 173.311 174.900 0.164 0.000 1.399 34 G CA -0.603 44.679 45.100 0.303 0.000 0.859 34 G HN 0.441 nan 8.290 nan 0.000 0.479 35 V N 0.213 120.262 119.914 0.224 0.000 2.604 35 V HA 0.642 4.763 4.120 0.001 0.000 0.305 35 V C -0.982 175.173 176.094 0.102 0.000 1.043 35 V CA -0.719 61.638 62.300 0.095 0.000 0.888 35 V CB 1.658 33.547 31.823 0.110 0.000 0.995 35 V HN 0.698 nan 8.190 nan 0.000 0.429 36 L N 6.523 127.725 121.223 -0.035 0.000 2.356 36 L HA 0.804 5.145 4.340 0.001 0.000 0.277 36 L C -0.933 175.876 176.870 -0.100 0.000 0.996 36 L CA -0.174 54.637 54.840 -0.048 0.000 0.822 36 L CB 1.337 43.349 42.059 -0.078 0.000 1.256 36 L HN 0.595 nan 8.230 nan 0.000 0.413 37 F N 2.300 121.942 119.950 -0.513 0.000 2.563 37 F HA 0.980 5.507 4.527 0.000 0.000 0.316 37 F C 0.043 175.298 175.800 -0.908 0.000 1.076 37 F CA -0.950 56.579 58.000 -0.785 0.000 0.921 37 F CB 1.505 40.045 39.000 -0.767 0.000 1.209 37 F HN 0.609 nan 8.300 nan 0.000 0.462 38 G N 1.133 109.200 108.800 -1.222 0.000 2.452 38 G HA2 0.640 4.600 3.960 0.001 0.000 0.324 38 G HA3 0.640 4.600 3.960 0.001 0.000 0.324 38 G C -1.484 173.314 174.900 -0.170 0.000 1.214 38 G CA -0.863 43.803 45.100 -0.723 0.000 0.947 38 G HN 1.333 nan 8.290 nan 0.000 0.478 39 V N 0.316 120.198 119.914 -0.054 0.000 2.823 39 V HA 0.653 4.773 4.120 0.001 0.000 0.312 39 V C -2.188 173.896 176.094 -0.015 0.000 1.072 39 V CA -2.303 60.050 62.300 0.088 0.000 0.937 39 V CB 2.369 34.290 31.823 0.164 0.000 1.013 39 V HN 0.422 nan 8.190 nan 0.000 0.430 40 P HA 0.164 nan 4.420 nan 0.000 0.218 40 P C 0.627 177.683 177.300 -0.407 0.000 1.148 40 P CA 1.835 64.820 63.100 -0.191 0.000 0.822 40 P CB 0.084 31.710 31.700 -0.123 0.000 0.784 41 G N -2.002 106.592 108.800 -0.344 0.000 2.716 41 G HA2 0.509 4.469 3.960 0.001 0.000 0.299 41 G HA3 0.509 4.469 3.960 0.001 0.000 0.299 41 G C -1.257 173.264 174.900 -0.631 0.000 1.450 41 G CA -0.144 44.688 45.100 -0.447 0.000 0.968 41 G HN 0.146 nan 8.290 nan 0.000 0.566 42 A N 1.058 123.367 122.820 -0.852 0.000 2.561 42 A HA 0.536 4.857 4.320 0.001 0.000 0.234 42 A C 0.876 177.867 177.584 -0.988 0.000 1.055 42 A CA 1.000 52.031 52.037 -1.676 0.000 0.756 42 A CB -0.544 17.918 19.000 -0.897 0.000 0.986 42 A HN 1.760 nan 8.150 nan 0.000 0.505 43 F N -0.792 118.365 119.950 -1.322 0.000 2.871 43 F HA -0.248 4.280 4.527 0.001 0.000 0.326 43 F C 1.385 177.145 175.800 -0.067 0.000 0.675 43 F CA 1.378 59.202 58.000 -0.293 0.000 1.188 43 F CB -2.512 36.405 39.000 -0.138 0.000 1.567 43 F HN 0.911 nan 8.300 nan 0.000 0.325 44 T N -2.456 112.100 114.554 0.003 0.000 2.882 44 T HA 0.460 4.811 4.350 0.001 0.000 0.287 44 T C -1.313 173.482 174.700 0.158 0.000 1.014 44 T CA -1.313 60.857 62.100 0.117 0.000 1.049 44 T CB 2.116 71.061 68.868 0.129 0.000 1.001 44 T HN -0.219 nan 8.240 nan 0.000 0.525 45 P HA 0.029 nan 4.420 nan 0.000 0.213 45 P C 1.876 179.263 177.300 0.146 0.000 1.170 45 P CA 1.346 64.537 63.100 0.152 0.000 0.893 45 P CB -0.445 31.326 31.700 0.118 0.000 0.784 46 G N -0.735 108.144 108.800 0.131 0.000 2.421 46 G HA2 -0.279 3.682 3.960 0.001 0.000 0.216 46 G HA3 -0.279 3.682 3.960 0.001 0.000 0.216 46 G C 1.579 176.581 174.900 0.169 0.000 1.171 46 G CA 1.057 46.229 45.100 0.120 0.000 0.775 46 G HN 0.236 nan 8.290 nan 0.000 0.543 47 C N 0.804 120.234 119.300 0.217 0.000 2.413 47 C HA -0.009 4.451 4.460 0.001 0.000 0.276 47 C C 3.381 178.600 174.990 0.382 0.000 1.248 47 C CA 1.314 60.538 59.018 0.344 0.000 1.742 47 C CB -0.880 27.027 27.740 0.278 0.000 2.017 47 C HN 0.393 nan 8.230 nan 0.000 0.481 48 S N 0.194 116.087 115.700 0.322 0.000 2.406 48 S HA -0.058 4.413 4.470 0.001 0.000 0.224 48 S C 1.813 176.414 174.600 0.003 0.000 1.030 48 S CA 0.918 59.227 58.200 0.181 0.000 0.958 48 S CB -0.126 63.320 63.200 0.411 0.000 0.811 48 S HN 0.668 nan 8.310 nan 0.000 0.489 49 K N 0.200 120.662 120.400 0.103 0.000 2.323 49 K HA 0.177 4.497 4.320 0.001 0.000 0.197 49 K C 1.328 177.956 176.600 0.048 0.000 1.043 49 K CA 0.937 57.277 56.287 0.088 0.000 0.997 49 K CB 0.219 32.779 32.500 0.100 0.000 0.807 49 K HN 0.193 nan 8.250 nan 0.000 0.497 50 T N -1.373 113.215 114.554 0.057 0.000 3.280 50 T HA 0.018 4.368 4.350 0.001 0.000 0.256 50 T C 1.397 176.138 174.700 0.069 0.000 0.995 50 T CA -0.020 62.103 62.100 0.038 0.000 1.144 50 T CB -0.114 68.771 68.868 0.028 0.000 1.140 50 T HN 0.241 nan 8.240 nan 0.000 0.423 51 H N 0.569 119.644 119.070 0.009 0.000 2.261 51 H HA 0.014 4.570 4.556 0.001 0.000 0.301 51 H C 2.324 177.663 175.328 0.019 0.000 1.067 51 H CA 1.285 57.344 56.048 0.019 0.000 1.297 51 H CB -0.030 29.809 29.762 0.128 0.000 1.377 51 H HN 0.057 nan 8.280 nan 0.000 0.492 52 L N 1.396 122.689 121.223 0.118 0.000 1.994 52 L HA -0.064 4.276 4.340 0.001 0.000 0.208 52 L C -1.030 175.795 176.870 -0.075 0.000 1.071 52 L CA 1.543 56.372 54.840 -0.019 0.000 0.745 52 L CB -1.136 40.668 42.059 -0.425 0.000 0.892 52 L HN 0.223 nan 8.230 nan 0.000 0.431 53 P HA -0.098 nan 4.420 nan 0.000 0.218 53 P C 1.696 178.956 177.300 -0.067 0.000 1.148 53 P CA 1.818 64.874 63.100 -0.073 0.000 0.822 53 P CB -0.493 31.181 31.700 -0.044 0.000 0.784 54 G N -0.966 107.771 108.800 -0.104 0.000 2.446 54 G HA2 -0.259 3.701 3.960 0.001 0.000 0.217 54 G HA3 -0.259 3.701 3.960 0.001 0.000 0.217 54 G C 1.257 175.977 174.900 -0.300 0.000 1.168 54 G CA 0.466 45.436 45.100 -0.217 0.000 0.771 54 G HN 0.162 nan 8.290 nan 0.000 0.551 55 F N 0.412 120.229 119.950 -0.222 0.000 2.186 55 F HA -0.002 4.525 4.527 0.000 0.000 0.299 55 F C 2.835 178.582 175.800 -0.087 0.000 1.090 55 F CA 0.579 58.459 58.000 -0.199 0.000 1.307 55 F CB -0.397 38.398 39.000 -0.342 0.000 1.019 55 F HN -0.030 nan 8.300 nan 0.000 0.489 56 V N -0.296 119.666 119.914 0.080 0.000 2.261 56 V HA -0.259 3.862 4.120 0.001 0.000 0.246 56 V C 2.491 178.588 176.094 0.004 0.000 1.047 56 V CA 2.014 64.336 62.300 0.035 0.000 1.015 56 V CB -0.494 31.330 31.823 0.002 0.000 0.642 56 V HN 0.271 nan 8.190 nan 0.000 0.446 57 E N -0.051 120.133 120.200 -0.026 0.000 2.110 57 E HA -0.202 4.148 4.350 0.001 0.000 0.193 57 E C 2.015 178.589 176.600 -0.044 0.000 0.988 57 E CA 1.004 57.382 56.400 -0.037 0.000 0.804 57 E CB -0.045 29.623 29.700 -0.054 0.000 0.745 57 E HN 0.542 nan 8.360 nan 0.000 0.458 58 Q N -0.687 119.071 119.800 -0.069 0.000 2.322 58 Q HA 0.145 4.486 4.340 0.001 0.000 0.203 58 Q C 1.513 177.506 176.000 -0.012 0.000 0.923 58 Q CA 0.380 56.141 55.803 -0.070 0.000 0.949 58 Q CB 0.514 29.159 28.738 -0.155 0.000 1.039 58 Q HN 0.217 nan 8.270 nan 0.000 0.496 59 A N 1.049 123.877 122.820 0.015 0.000 1.892 59 A HA -0.248 4.073 4.320 0.001 0.000 0.218 59 A C 1.928 179.528 177.584 0.026 0.000 1.188 59 A CA 1.723 53.784 52.037 0.040 0.000 0.631 59 A CB -0.153 18.867 19.000 0.034 0.000 0.822 59 A HN 0.272 nan 8.150 nan 0.000 0.447 60 E N -0.145 120.061 120.200 0.010 0.000 2.106 60 E HA 0.041 4.391 4.350 0.001 0.000 0.192 60 E C 2.209 178.813 176.600 0.006 0.000 0.984 60 E CA 1.191 57.595 56.400 0.007 0.000 0.806 60 E CB -0.423 29.277 29.700 -0.000 0.000 0.750 60 E HN 0.589 nan 8.360 nan 0.000 0.458 61 A N 0.439 123.258 122.820 -0.002 0.000 1.972 61 A HA -0.129 4.192 4.320 0.001 0.000 0.219 61 A C 2.113 179.702 177.584 0.008 0.000 1.169 61 A CA 1.038 53.071 52.037 -0.005 0.000 0.635 61 A CB -0.530 18.456 19.000 -0.023 0.000 0.810 61 A HN 0.184 nan 8.150 nan 0.000 0.446 62 L N -0.944 120.293 121.223 0.024 0.000 2.072 62 L HA -0.124 4.217 4.340 0.001 0.000 0.205 62 L C 2.499 179.397 176.870 0.046 0.000 1.079 62 L CA 1.399 56.269 54.840 0.050 0.000 0.752 62 L CB -0.339 41.776 42.059 0.095 0.000 0.906 62 L HN 0.287 nan 8.230 nan 0.000 0.436 63 K N 0.221 120.644 120.400 0.038 0.000 2.097 63 K HA -0.132 4.188 4.320 0.001 0.000 0.206 63 K C 2.129 178.742 176.600 0.023 0.000 1.049 63 K CA 1.324 57.629 56.287 0.031 0.000 0.933 63 K CB -0.271 32.243 32.500 0.023 0.000 0.717 63 K HN 0.276 nan 8.250 nan 0.000 0.442 64 A N 1.393 124.224 122.820 0.018 0.000 2.121 64 A HA -0.114 4.206 4.320 0.001 0.000 0.218 64 A C 1.437 179.030 177.584 0.015 0.000 1.154 64 A CA 1.214 53.258 52.037 0.013 0.000 0.679 64 A CB -0.020 18.984 19.000 0.007 0.000 0.795 64 A HN 0.091 nan 8.150 nan 0.000 0.458 65 K N -1.211 119.202 120.400 0.021 0.000 2.410 65 K HA 0.228 4.549 4.320 0.001 0.000 0.200 65 K C 0.915 177.532 176.600 0.029 0.000 1.023 65 K CA 0.596 56.897 56.287 0.023 0.000 1.149 65 K CB 0.228 32.744 32.500 0.026 0.000 0.859 65 K HN 0.655 nan 8.250 nan 0.000 0.514 66 G N 1.254 110.072 108.800 0.029 0.000 2.157 66 G HA2 -0.233 3.727 3.960 0.001 0.000 0.248 66 G HA3 -0.233 3.727 3.960 0.001 0.000 0.248 66 G C 0.158 175.084 174.900 0.043 0.000 0.979 66 G CA -0.034 45.085 45.100 0.031 0.000 0.650 66 G HN 0.127 nan 8.290 nan 0.000 0.529 67 V N 1.142 121.088 119.914 0.052 0.000 2.439 67 V HA 0.219 4.339 4.120 0.001 0.000 0.271 67 V C 1.370 177.501 176.094 0.062 0.000 1.040 67 V CA 0.834 63.177 62.300 0.072 0.000 1.002 67 V CB 1.351 33.228 31.823 0.090 0.000 1.000 67 V HN 0.510 nan 8.190 nan 0.000 0.477 68 Q N 3.262 123.099 119.800 0.061 0.000 2.396 68 Q HA 0.248 4.588 4.340 0.001 0.000 0.209 68 Q C 0.134 176.146 176.000 0.021 0.000 0.906 68 Q CA 0.347 56.171 55.803 0.035 0.000 0.927 68 Q CB 1.525 30.277 28.738 0.024 0.000 1.069 68 Q HN 0.587 nan 8.270 nan 0.000 0.523 69 V N 0.213 120.155 119.914 0.047 0.000 2.777 69 V HA 0.450 4.571 4.120 0.001 0.000 0.306 69 V C -1.696 174.446 176.094 0.081 0.000 1.112 69 V CA -0.714 61.585 62.300 -0.000 0.000 0.917 69 V CB 2.245 33.985 31.823 -0.139 0.000 1.018 69 V HN -0.219 nan 8.190 nan 0.000 0.426 70 V N 5.917 125.853 119.914 0.038 0.000 2.525 70 V HA 0.939 5.060 4.120 0.001 0.000 0.299 70 V C 0.093 176.164 176.094 -0.039 0.000 1.034 70 V CA 0.070 62.409 62.300 0.064 0.000 0.863 70 V CB 1.531 33.416 31.823 0.104 0.000 0.999 70 V HN 1.265 nan 8.190 nan 0.000 0.423 71 A N 3.309 126.073 122.820 -0.093 0.000 2.393 71 A HA 0.740 5.060 4.320 0.001 0.000 0.306 71 A C -0.738 176.469 177.584 -0.628 0.000 1.050 71 A CA -0.477 51.405 52.037 -0.259 0.000 0.724 71 A CB 1.654 20.549 19.000 -0.174 0.000 1.248 71 A HN 0.995 nan 8.150 nan 0.000 0.424 72 C N 3.768 122.584 119.300 -0.807 0.000 2.303 72 C HA 0.774 5.234 4.460 0.001 0.000 0.326 72 C C -0.666 173.949 174.990 -0.624 0.000 1.285 72 C CA -0.520 57.739 59.018 -1.266 0.000 1.675 72 C CB -0.377 26.671 27.740 -1.153 0.000 2.289 72 C HN 0.911 nan 8.230 nan 0.000 0.512 73 L N 6.541 127.428 121.223 -0.560 0.000 2.329 73 L HA 0.823 5.163 4.340 0.001 0.000 0.279 73 L C 0.013 176.768 176.870 -0.191 0.000 1.014 73 L CA 0.673 55.329 54.840 -0.307 0.000 0.814 73 L CB 1.979 43.853 42.059 -0.309 0.000 1.257 73 L HN 0.917 nan 8.230 nan 0.000 0.424 74 S N 2.765 118.402 115.700 -0.106 0.000 2.564 74 S HA 0.625 5.096 4.470 0.001 0.000 0.274 74 S C -0.944 173.628 174.600 -0.047 0.000 1.124 74 S CA -0.865 57.286 58.200 -0.083 0.000 0.869 74 S CB 1.563 64.684 63.200 -0.132 0.000 1.105 74 S HN 0.335 nan 8.310 nan 0.000 0.472 75 V N 2.921 122.803 119.914 -0.055 0.000 2.276 75 V HA 0.413 4.534 4.120 0.001 0.000 0.249 75 V C -0.266 175.797 176.094 -0.051 0.000 1.160 75 V CA 0.028 62.312 62.300 -0.027 0.000 1.042 75 V CB -1.384 30.426 31.823 -0.022 0.000 1.224 75 V HN 0.874 nan 8.190 nan 0.000 0.496 76 N N 1.722 120.412 118.700 -0.016 0.000 2.927 76 N HA 0.399 5.139 4.740 0.001 0.000 0.248 76 N C -1.264 174.265 175.510 0.033 0.000 1.443 76 N CA -0.971 52.078 53.050 -0.002 0.000 0.870 76 N CB 1.799 40.276 38.487 -0.017 0.000 1.444 76 N HN 0.657 nan 8.380 nan 0.000 0.519 77 D N -0.403 120.025 120.400 0.048 0.000 2.358 77 D HA 0.405 5.046 4.640 0.001 0.000 0.244 77 D C 0.603 176.923 176.300 0.035 0.000 1.163 77 D CA -0.691 53.330 54.000 0.035 0.000 0.945 77 D CB 0.848 41.689 40.800 0.068 0.000 1.152 77 D HN 0.523 nan 8.370 nan 0.000 0.451 78 A N 0.506 123.285 122.820 -0.067 0.000 2.067 78 A HA -0.038 4.283 4.320 0.001 0.000 0.219 78 A C 1.670 179.220 177.584 -0.057 0.000 1.158 78 A CA 0.573 52.561 52.037 -0.082 0.000 0.661 78 A CB -0.914 17.987 19.000 -0.165 0.000 0.801 78 A HN 0.584 nan 8.150 nan 0.000 0.452 79 F N -0.326 119.657 119.950 0.055 0.000 2.146 79 F HA -0.125 4.402 4.527 0.001 0.000 0.298 79 F C 2.424 178.299 175.800 0.125 0.000 1.096 79 F CA 1.396 59.437 58.000 0.069 0.000 1.275 79 F CB -0.828 38.197 39.000 0.041 0.000 1.008 79 F HN 0.029 nan 8.300 nan 0.000 0.480 80 V N 0.103 120.207 119.914 0.316 0.000 2.295 80 V HA -0.294 3.826 4.120 0.001 0.000 0.246 80 V C 2.584 178.896 176.094 0.363 0.000 1.049 80 V CA 2.392 64.897 62.300 0.340 0.000 1.024 80 V CB -1.343 30.631 31.823 0.252 0.000 0.648 80 V HN 0.554 nan 8.190 nan 0.000 0.447 81 T N -1.231 113.462 114.554 0.232 0.000 2.746 81 T HA -0.124 4.226 4.350 0.001 0.000 0.267 81 T C 1.984 176.819 174.700 0.226 0.000 1.039 81 T CA 1.606 63.844 62.100 0.231 0.000 1.142 81 T CB -0.953 67.998 68.868 0.138 0.000 0.866 81 T HN 0.475 nan 8.240 nan 0.000 0.444 82 G N 1.444 110.351 108.800 0.178 0.000 2.421 82 G HA2 -0.174 3.787 3.960 0.001 0.000 0.216 82 G HA3 -0.174 3.787 3.960 0.001 0.000 0.216 82 G C 1.696 176.703 174.900 0.180 0.000 1.171 82 G CA 0.627 45.813 45.100 0.143 0.000 0.775 82 G HN 0.476 nan 8.290 nan 0.000 0.543 83 E N -0.356 120.008 120.200 0.273 0.000 2.150 83 E HA -0.103 4.248 4.350 0.001 0.000 0.193 83 E C 2.017 178.835 176.600 0.364 0.000 0.985 83 E CA 0.534 57.126 56.400 0.319 0.000 0.814 83 E CB -0.272 29.657 29.700 0.380 0.000 0.752 83 E HN 0.632 nan 8.360 nan 0.000 0.466 84 W N 1.900 123.235 121.300 0.057 0.000 2.355 84 W HA -0.074 4.587 4.660 0.001 0.000 0.309 84 W C 2.330 178.794 176.519 -0.091 0.000 1.206 84 W CA 2.132 59.249 57.345 -0.380 0.000 1.284 84 W CB -0.853 28.203 29.460 -0.672 0.000 1.145 84 W HN 0.067 nan 8.180 nan 0.000 0.502 85 G N 0.191 108.954 108.800 -0.062 0.000 2.418 85 G HA2 -0.285 3.675 3.960 0.001 0.000 0.217 85 G HA3 -0.285 3.675 3.960 0.001 0.000 0.217 85 G C 1.647 176.485 174.900 -0.104 0.000 1.158 85 G CA 1.085 46.081 45.100 -0.174 0.000 0.771 85 G HN 0.276 nan 8.290 nan 0.000 0.545 86 R N 0.464 120.949 120.500 -0.024 0.000 2.105 86 R HA 0.014 4.354 4.340 0.001 0.000 0.239 86 R C 2.922 179.185 176.300 -0.061 0.000 1.135 86 R CA 1.120 57.210 56.100 -0.016 0.000 0.967 86 R CB -0.335 29.986 30.300 0.035 0.000 0.861 86 R HN 0.347 nan 8.270 nan 0.000 0.442 87 A N 0.240 123.010 122.820 -0.084 0.000 2.121 87 A HA -0.124 4.196 4.320 0.001 0.000 0.218 87 A C 0.959 178.205 177.584 -0.563 0.000 1.154 87 A CA 1.106 53.009 52.037 -0.223 0.000 0.679 87 A CB -0.208 18.725 19.000 -0.111 0.000 0.795 87 A HN 0.336 nan 8.150 nan 0.000 0.458 88 H N -1.099 117.869 119.070 -0.171 0.000 2.581 88 H HA 0.193 4.750 4.556 0.001 0.000 0.275 88 H C -0.373 174.872 175.328 -0.138 0.000 1.126 88 H CA 0.081 56.014 56.048 -0.190 0.000 1.097 88 H CB 0.145 29.697 29.762 -0.351 0.000 1.626 88 H HN 0.504 nan 8.280 nan 0.000 0.565 89 K N 0.495 120.855 120.400 -0.067 0.000 3.148 89 K HA -0.191 4.130 4.320 0.001 0.000 0.267 89 K C 0.922 177.500 176.600 -0.037 0.000 0.996 89 K CA 0.387 56.648 56.287 -0.043 0.000 0.737 89 K CB -1.195 31.287 32.500 -0.030 0.000 1.308 89 K HN 0.382 nan 8.250 nan 0.000 0.470 90 A N 0.652 123.439 122.820 -0.055 0.000 2.167 90 A HA -0.072 4.248 4.320 0.001 0.000 0.214 90 A C 0.823 178.382 177.584 -0.043 0.000 1.151 90 A CA 0.320 52.322 52.037 -0.059 0.000 0.735 90 A CB -0.018 18.919 19.000 -0.106 0.000 0.802 90 A HN 0.527 nan 8.150 nan 0.000 0.467 91 E N -0.299 119.880 120.200 -0.036 0.000 2.465 91 E HA 0.262 4.613 4.350 0.001 0.000 0.260 91 E C 1.249 177.835 176.600 -0.023 0.000 0.980 91 E CA 0.635 57.018 56.400 -0.029 0.000 0.927 91 E CB -0.015 29.672 29.700 -0.021 0.000 0.934 91 E HN 0.650 nan 8.360 nan 0.000 0.459 92 G N 4.130 112.915 108.800 -0.025 0.000 2.189 92 G HA2 -0.346 3.614 3.960 0.001 0.000 0.267 92 G HA3 -0.346 3.614 3.960 0.001 0.000 0.267 92 G C 0.752 175.643 174.900 -0.014 0.000 0.975 92 G CA 0.921 46.009 45.100 -0.021 0.000 0.644 92 G HN 0.637 nan 8.290 nan 0.000 0.537 93 K N -1.633 118.759 120.400 -0.013 0.000 2.412 93 K HA 0.466 4.786 4.320 0.001 0.000 0.201 93 K C 0.195 176.805 176.600 0.015 0.000 1.275 93 K CA 0.764 57.054 56.287 0.005 0.000 0.910 93 K CB 1.328 33.832 32.500 0.008 0.000 1.346 93 K HN 0.216 nan 8.250 nan 0.000 0.490 94 V N 3.054 122.962 119.914 -0.010 0.000 2.623 94 V HA 0.317 4.437 4.120 0.001 0.000 0.304 94 V C -0.898 175.144 176.094 -0.087 0.000 1.054 94 V CA -1.060 61.226 62.300 -0.024 0.000 0.882 94 V CB 1.875 33.706 31.823 0.014 0.000 1.002 94 V HN 0.166 nan 8.190 nan 0.000 0.424 95 R N 4.290 124.718 120.500 -0.119 0.000 2.340 95 R HA 0.444 4.785 4.340 0.001 0.000 0.300 95 R C -0.977 175.216 176.300 -0.179 0.000 1.069 95 R CA -0.570 55.447 56.100 -0.139 0.000 0.984 95 R CB 0.991 31.196 30.300 -0.158 0.000 1.003 95 R HN 0.388 nan 8.270 nan 0.000 0.459 96 L N 5.526 126.667 121.223 -0.137 0.000 2.264 96 L HA 0.450 4.791 4.340 0.001 0.000 0.289 96 L C 0.055 176.868 176.870 -0.095 0.000 1.044 96 L CA -0.285 54.481 54.840 -0.122 0.000 0.807 96 L CB 0.862 42.892 42.059 -0.049 0.000 1.192 96 L HN 0.404 nan 8.230 nan 0.000 0.425 97 L N 3.071 124.219 121.223 -0.125 0.000 2.365 97 L HA 0.705 5.045 4.340 0.001 0.000 0.273 97 L C 0.070 176.903 176.870 -0.061 0.000 1.000 97 L CA -0.629 54.147 54.840 -0.108 0.000 0.819 97 L CB 2.102 44.058 42.059 -0.172 0.000 1.284 97 L HN 0.635 nan 8.230 nan 0.000 0.418 98 A N 1.230 124.053 122.820 0.005 0.000 2.288 98 A HA 0.537 4.857 4.320 0.001 0.000 0.320 98 A C -0.858 176.793 177.584 0.112 0.000 1.217 98 A CA -0.330 51.744 52.037 0.061 0.000 0.840 98 A CB 0.894 19.953 19.000 0.099 0.000 1.179 98 A HN 0.677 nan 8.150 nan 0.000 0.504 99 D N 3.629 124.078 120.400 0.083 0.000 2.441 99 D HA 0.306 4.946 4.640 0.001 0.000 0.287 99 D C -1.693 174.676 176.300 0.114 0.000 1.198 99 D CA -1.738 52.330 54.000 0.114 0.000 0.894 99 D CB 1.109 41.955 40.800 0.077 0.000 1.070 99 D HN 0.210 nan 8.370 nan 0.000 0.499 100 P HA -0.112 nan 4.420 nan 0.000 0.218 100 P C 1.079 178.420 177.300 0.069 0.000 1.149 100 P CA 1.099 64.245 63.100 0.077 0.000 0.817 100 P CB -0.034 31.696 31.700 0.049 0.000 0.785 101 T N -5.202 109.406 114.554 0.091 0.000 3.144 101 T HA 0.350 4.700 4.350 0.001 0.000 0.249 101 T C 1.405 176.147 174.700 0.071 0.000 1.089 101 T CA 0.372 62.516 62.100 0.073 0.000 0.989 101 T CB -1.139 67.775 68.868 0.077 0.000 0.992 101 T HN 0.233 nan 8.240 nan 0.000 0.540 102 G N 0.947 109.796 108.800 0.082 0.000 2.225 102 G HA2 -0.196 3.764 3.960 0.001 0.000 0.267 102 G HA3 -0.196 3.764 3.960 0.001 0.000 0.267 102 G C 1.070 176.025 174.900 0.091 0.000 1.024 102 G CA 0.143 45.295 45.100 0.086 0.000 0.784 102 G HN 1.020 nan 8.290 nan 0.000 0.507 103 A N -0.504 122.377 122.820 0.102 0.000 1.902 103 A HA 0.170 4.490 4.320 0.001 0.000 0.217 103 A C 1.961 179.601 177.584 0.093 0.000 1.181 103 A CA 2.110 54.197 52.037 0.083 0.000 0.623 103 A CB -0.390 18.661 19.000 0.085 0.000 0.818 103 A HN 1.228 nan 8.150 nan 0.000 0.443 104 F N 1.053 121.006 119.950 0.005 0.000 2.102 104 F HA -0.029 4.499 4.527 0.000 0.000 0.298 104 F C 2.350 178.140 175.800 -0.016 0.000 1.105 104 F CA 1.726 59.724 58.000 -0.003 0.000 1.239 104 F CB -0.717 38.294 39.000 0.018 0.000 0.991 104 F HN 0.205 nan 8.300 nan 0.000 0.474 105 G N 0.077 108.927 108.800 0.083 0.000 2.422 105 G HA2 -0.258 3.703 3.960 0.001 0.000 0.218 105 G HA3 -0.258 3.703 3.960 0.001 0.000 0.218 105 G C 1.707 176.540 174.900 -0.112 0.000 1.146 105 G CA 0.870 45.950 45.100 -0.034 0.000 0.769 105 G HN 0.356 nan 8.290 nan 0.000 0.547 106 K N 0.302 120.663 120.400 -0.064 0.000 2.057 106 K HA -0.033 4.288 4.320 0.001 0.000 0.207 106 K C 2.311 178.841 176.600 -0.117 0.000 1.049 106 K CA 1.153 57.401 56.287 -0.065 0.000 0.931 106 K CB -0.086 32.399 32.500 -0.025 0.000 0.714 106 K HN 0.271 nan 8.250 nan 0.000 0.440 107 E N 0.020 120.119 120.200 -0.169 0.000 2.347 107 E HA -0.087 4.264 4.350 0.001 0.000 0.196 107 E C 1.410 177.849 176.600 -0.268 0.000 1.008 107 E CA 1.409 57.691 56.400 -0.197 0.000 0.852 107 E CB 0.244 29.823 29.700 -0.202 0.000 0.783 107 E HN 0.464 nan 8.360 nan 0.000 0.505 108 T N -2.817 111.514 114.554 -0.372 0.000 3.040 108 T HA 0.074 4.424 4.350 0.001 0.000 0.266 108 T C 0.376 174.916 174.700 -0.266 0.000 1.005 108 T CA 0.153 62.017 62.100 -0.393 0.000 0.906 108 T CB 0.308 68.754 68.868 -0.703 0.000 1.082 108 T HN -0.106 nan 8.240 nan 0.000 0.531 109 D N 0.434 120.716 120.400 -0.195 0.000 2.772 109 D HA -0.137 4.503 4.640 0.001 0.000 0.233 109 D C 0.281 176.510 176.300 -0.118 0.000 1.143 109 D CA 0.390 54.315 54.000 -0.125 0.000 0.700 109 D CB -1.738 39.003 40.800 -0.097 0.000 1.076 109 D HN 0.571 nan 8.370 nan 0.000 0.430 110 L N -0.382 120.756 121.223 -0.141 0.000 2.728 110 L HA 0.269 4.609 4.340 0.001 0.000 0.238 110 L C 0.950 177.833 176.870 0.022 0.000 1.143 110 L CA -0.314 54.473 54.840 -0.088 0.000 0.937 110 L CB 0.130 42.075 42.059 -0.191 0.000 1.225 110 L HN 0.100 nan 8.230 nan 0.000 0.507 111 L N 0.583 121.814 121.223 0.012 0.000 2.395 111 L HA 0.248 4.588 4.340 0.001 0.000 0.269 111 L C 0.258 177.156 176.870 0.046 0.000 1.133 111 L CA -0.471 54.396 54.840 0.044 0.000 0.812 111 L CB 1.122 43.200 42.059 0.031 0.000 1.125 111 L HN 0.033 nan 8.230 nan 0.000 0.452 112 L N 1.221 122.483 121.223 0.064 0.000 2.474 112 L HA 0.024 4.364 4.340 0.001 0.000 0.259 112 L C 0.510 177.414 176.870 0.057 0.000 1.232 112 L CA -0.341 54.540 54.840 0.069 0.000 0.821 112 L CB 0.273 42.388 42.059 0.093 0.000 1.108 112 L HN 0.699 nan 8.230 nan 0.000 0.495 113 D N -1.019 119.413 120.400 0.054 0.000 2.376 113 D HA -0.029 4.611 4.640 0.001 0.000 0.281 113 D C 0.250 176.583 176.300 0.054 0.000 1.215 113 D CA -0.241 53.786 54.000 0.044 0.000 1.062 113 D CB 0.175 40.995 40.800 0.035 0.000 1.124 113 D HN 0.371 nan 8.370 nan 0.000 0.550 114 D N -1.231 119.196 120.400 0.044 0.000 2.349 114 D HA -0.051 4.590 4.640 0.001 0.000 0.224 114 D C 1.529 177.859 176.300 0.050 0.000 1.029 114 D CA 0.266 54.294 54.000 0.048 0.000 0.879 114 D CB 0.012 40.833 40.800 0.034 0.000 0.906 114 D HN 0.289 nan 8.370 nan 0.000 0.528 115 S N 0.106 115.836 115.700 0.051 0.000 2.399 115 S HA -0.062 4.408 4.470 0.001 0.000 0.231 115 S C 1.551 176.174 174.600 0.038 0.000 1.022 115 S CA 0.705 58.929 58.200 0.040 0.000 0.983 115 S CB 0.038 63.262 63.200 0.041 0.000 0.803 115 S HN 0.261 nan 8.310 nan 0.000 0.480 116 L N 1.031 122.299 121.223 0.075 0.000 2.769 116 L HA 0.282 4.623 4.340 0.001 0.000 0.240 116 L C 1.577 178.492 176.870 0.075 0.000 1.163 116 L CA -0.190 54.684 54.840 0.057 0.000 0.962 116 L CB 0.297 42.454 42.059 0.163 0.000 1.258 116 L HN 0.121 nan 8.230 nan 0.000 0.513 117 V N 0.118 120.082 119.914 0.083 0.000 2.490 117 V HA -0.266 3.855 4.120 0.001 0.000 0.250 117 V C 2.616 178.734 176.094 0.039 0.000 1.061 117 V CA 2.229 64.583 62.300 0.089 0.000 1.064 117 V CB -0.351 31.513 31.823 0.067 0.000 0.670 117 V HN 0.705 nan 8.190 nan 0.000 0.461 118 S N 0.922 116.619 115.700 -0.005 0.000 2.447 118 S HA -0.133 4.337 4.470 0.001 0.000 0.233 118 S C 1.852 176.410 174.600 -0.070 0.000 1.006 118 S CA 1.687 59.869 58.200 -0.029 0.000 0.957 118 S CB -0.569 62.611 63.200 -0.033 0.000 0.773 118 S HN 0.792 nan 8.310 nan 0.000 0.507 119 I N -4.570 115.909 120.570 -0.152 0.000 3.526 119 I HA 0.408 4.578 4.170 0.001 0.000 0.294 119 I C 1.510 177.469 176.117 -0.263 0.000 1.229 119 I CA 0.183 61.317 61.300 -0.276 0.000 1.408 119 I CB -0.139 37.583 38.000 -0.463 0.000 1.127 119 I HN 0.040 nan 8.210 nan 0.000 0.439 120 F N 2.082 122.037 119.950 0.009 0.000 2.656 120 F HA 0.473 5.001 4.527 0.001 0.000 0.291 120 F C 2.130 177.935 175.800 0.009 0.000 1.122 120 F CA 0.461 58.466 58.000 0.009 0.000 1.427 120 F CB 0.103 39.111 39.000 0.012 0.000 1.125 120 F HN 0.307 nan 8.300 nan 0.000 0.583 121 G N 0.504 109.408 108.800 0.174 0.000 2.241 121 G HA2 -0.292 3.669 3.960 0.001 0.000 0.244 121 G HA3 -0.292 3.669 3.960 0.001 0.000 0.244 121 G C 0.058 175.018 174.900 0.100 0.000 0.998 121 G CA 0.368 45.534 45.100 0.110 0.000 0.621 121 G HN 0.578 nan 8.290 nan 0.000 0.519 122 N N -1.741 117.038 118.700 0.131 0.000 3.308 122 N HA 0.507 5.247 4.740 0.001 0.000 0.276 122 N C -0.873 174.703 175.510 0.110 0.000 1.533 122 N CA -1.044 52.062 53.050 0.094 0.000 0.878 122 N CB 0.286 38.813 38.487 0.067 0.000 1.566 122 N HN 0.251 nan 8.380 nan 0.000 0.546 123 R N 0.246 120.791 120.500 0.075 0.000 2.202 123 R HA 0.449 4.790 4.340 0.001 0.000 0.334 123 R C -0.117 176.206 176.300 0.039 0.000 1.036 123 R CA -0.739 55.404 56.100 0.071 0.000 0.878 123 R CB 0.671 31.005 30.300 0.057 0.000 1.067 123 R HN 0.315 nan 8.270 nan 0.000 0.457 124 R N 2.073 122.580 120.500 0.012 0.000 2.549 124 R HA 0.347 4.688 4.340 0.001 0.000 0.259 124 R C 0.293 176.598 176.300 0.008 0.000 1.095 124 R CA -0.956 55.100 56.100 -0.074 0.000 1.148 124 R CB 0.474 30.589 30.300 -0.308 0.000 1.181 124 R HN 0.428 nan 8.270 nan 0.000 0.571 125 L N 1.811 123.050 121.223 0.027 0.000 2.426 125 L HA 0.167 4.507 4.340 0.001 0.000 0.271 125 L C 0.801 177.758 176.870 0.145 0.000 1.169 125 L CA 0.086 55.006 54.840 0.133 0.000 0.836 125 L CB 0.362 42.556 42.059 0.224 0.000 1.112 125 L HN 0.235 nan 8.230 nan 0.000 0.465 126 K N 2.370 122.885 120.400 0.192 0.000 2.380 126 K HA 0.108 4.429 4.320 0.001 0.000 0.267 126 K C 0.052 176.834 176.600 0.303 0.000 0.990 126 K CA -0.232 56.178 56.287 0.204 0.000 0.946 126 K CB 0.363 32.971 32.500 0.180 0.000 0.937 126 K HN 0.427 nan 8.250 nan 0.000 0.491 127 R N 2.783 123.422 120.500 0.233 0.000 2.347 127 R HA 0.175 4.515 4.340 0.001 0.000 0.304 127 R C -0.931 175.564 176.300 0.325 0.000 1.072 127 R CA -0.021 56.221 56.100 0.235 0.000 0.980 127 R CB 0.099 30.478 30.300 0.131 0.000 0.986 127 R HN 0.539 nan 8.270 nan 0.000 0.448 128 F N 0.430 120.529 119.950 0.248 0.000 2.711 128 F HA 0.613 5.140 4.527 0.000 0.000 0.313 128 F C -1.470 174.502 175.800 0.287 0.000 1.141 128 F CA -0.972 57.154 58.000 0.211 0.000 0.941 128 F CB 1.432 40.527 39.000 0.158 0.000 1.349 128 F HN 0.437 nan 8.300 nan 0.000 0.464 129 S N 1.639 117.568 115.700 0.383 0.000 2.564 129 S HA 0.876 5.346 4.470 0.001 0.000 0.274 129 S C -1.323 173.494 174.600 0.362 0.000 1.124 129 S CA -0.846 57.525 58.200 0.284 0.000 0.869 129 S CB 2.071 65.444 63.200 0.288 0.000 1.105 129 S HN 0.890 nan 8.310 nan 0.000 0.472 130 M N 1.789 121.539 119.600 0.251 0.000 2.421 130 M HA 0.439 4.919 4.480 0.001 0.000 0.287 130 M C -1.567 174.766 176.300 0.056 0.000 1.183 130 M CA -0.757 54.637 55.300 0.157 0.000 0.916 130 M CB 2.586 35.268 32.600 0.136 0.000 1.701 130 M HN 0.541 nan 8.290 nan 0.000 0.470 131 V N 3.134 123.067 119.914 0.033 0.000 2.407 131 V HA 0.502 4.622 4.120 0.001 0.000 0.278 131 V C -0.534 175.518 176.094 -0.070 0.000 1.037 131 V CA -0.585 61.715 62.300 -0.002 0.000 0.900 131 V CB 1.573 33.413 31.823 0.028 0.000 0.983 131 V HN 0.616 nan 8.190 nan 0.000 0.459 132 V N 5.103 124.929 119.914 -0.147 0.000 2.487 132 V HA 0.485 4.605 4.120 0.001 0.000 0.298 132 V C -0.339 175.714 176.094 -0.069 0.000 1.028 132 V CA -0.607 61.567 62.300 -0.210 0.000 0.860 132 V CB 1.602 33.059 31.823 -0.611 0.000 0.991 132 V HN 0.921 nan 8.190 nan 0.000 0.427 133 Q N 2.956 122.742 119.800 -0.023 0.000 2.339 133 Q HA 0.356 4.697 4.340 0.001 0.000 0.268 133 Q C -0.257 175.765 176.000 0.036 0.000 1.027 133 Q CA -0.436 55.382 55.803 0.024 0.000 0.759 133 Q CB 0.968 29.717 28.738 0.018 0.000 1.244 133 Q HN 0.855 nan 8.270 nan 0.000 0.464 134 D N 3.347 123.788 120.400 0.068 0.000 2.686 134 D HA -0.221 4.419 4.640 0.001 0.000 0.235 134 D C 0.643 176.982 176.300 0.064 0.000 1.160 134 D CA 2.082 56.123 54.000 0.068 0.000 0.645 134 D CB -1.088 39.738 40.800 0.043 0.000 1.039 134 D HN 1.064 nan 8.370 nan 0.000 0.423 135 G N -1.216 107.635 108.800 0.085 0.000 2.179 135 G HA2 -0.261 3.699 3.960 0.001 0.000 0.260 135 G HA3 -0.261 3.699 3.960 0.001 0.000 0.260 135 G C 0.284 175.191 174.900 0.013 0.000 0.977 135 G CA 0.289 45.430 45.100 0.069 0.000 0.641 135 G HN 0.524 nan 8.290 nan 0.000 0.533 136 I N 1.495 122.063 120.570 -0.005 0.000 2.377 136 I HA 0.415 4.585 4.170 0.001 0.000 0.293 136 I C 0.880 176.974 176.117 -0.038 0.000 0.987 136 I CA -1.411 59.879 61.300 -0.016 0.000 1.185 136 I CB 1.504 39.502 38.000 -0.004 0.000 1.341 136 I HN -0.121 nan 8.210 nan 0.000 0.455 137 V N 7.902 127.792 119.914 -0.040 0.000 2.446 137 V HA 0.083 4.203 4.120 0.001 0.000 0.276 137 V C 1.380 177.461 176.094 -0.022 0.000 1.030 137 V CA 0.017 62.292 62.300 -0.042 0.000 1.033 137 V CB 0.259 32.062 31.823 -0.033 0.000 0.993 137 V HN 0.665 nan 8.190 nan 0.000 0.477 138 K N 3.226 123.616 120.400 -0.017 0.000 2.348 138 K HA 0.465 4.785 4.320 0.001 0.000 0.194 138 K C 0.388 176.993 176.600 0.008 0.000 1.052 138 K CA 0.616 56.902 56.287 -0.002 0.000 1.004 138 K CB 1.175 33.675 32.500 0.001 0.000 0.873 138 K HN 0.725 nan 8.250 nan 0.000 0.523 139 A N 1.026 123.855 122.820 0.016 0.000 2.517 139 A HA 0.631 4.951 4.320 0.001 0.000 0.297 139 A C -1.930 175.685 177.584 0.051 0.000 1.050 139 A CA -0.705 51.352 52.037 0.033 0.000 0.694 139 A CB 1.346 20.372 19.000 0.042 0.000 1.277 139 A HN 0.068 nan 8.150 nan 0.000 0.400 140 L N 2.167 123.425 121.223 0.058 0.000 2.438 140 L HA 0.658 4.998 4.340 0.001 0.000 0.270 140 L C -1.670 175.260 176.870 0.099 0.000 0.972 140 L CA -0.332 54.558 54.840 0.083 0.000 0.831 140 L CB 1.947 44.028 42.059 0.037 0.000 1.273 140 L HN 0.633 nan 8.230 nan 0.000 0.405 141 N N 4.707 123.502 118.700 0.158 0.000 2.442 141 N HA 0.532 5.272 4.740 0.001 0.000 0.274 141 N C -1.416 174.212 175.510 0.196 0.000 1.002 141 N CA -0.295 52.842 53.050 0.146 0.000 0.910 141 N CB 2.637 41.209 38.487 0.142 0.000 1.244 141 N HN 0.352 nan 8.380 nan 0.000 0.492 142 V N 1.641 121.641 119.914 0.144 0.000 2.495 142 V HA 0.215 4.336 4.120 0.001 0.000 0.298 142 V C 0.326 176.488 176.094 0.114 0.000 1.031 142 V CA -0.898 61.501 62.300 0.165 0.000 0.871 142 V CB 2.152 34.040 31.823 0.110 0.000 0.988 142 V HN 0.431 nan 8.190 nan 0.000 0.432 143 E N 6.017 126.287 120.200 0.116 0.000 2.465 143 E HA 0.067 4.417 4.350 0.001 0.000 0.260 143 E C -1.560 175.075 176.600 0.059 0.000 0.980 143 E CA -1.423 55.018 56.400 0.069 0.000 0.927 143 E CB 1.040 30.774 29.700 0.058 0.000 0.934 143 E HN 0.411 nan 8.360 nan 0.000 0.459 144 P HA -0.135 nan 4.420 nan 0.000 0.222 144 P C 0.524 177.845 177.300 0.035 0.000 1.147 144 P CA 1.147 64.268 63.100 0.034 0.000 0.790 144 P CB 0.281 31.996 31.700 0.025 0.000 0.780 145 D N -2.239 118.184 120.400 0.037 0.000 2.440 145 D HA 0.147 4.788 4.640 0.001 0.000 0.216 145 D C 1.420 177.751 176.300 0.052 0.000 1.150 145 D CA 0.114 54.137 54.000 0.039 0.000 0.832 145 D CB -0.508 40.311 40.800 0.032 0.000 0.992 145 D HN 0.187 nan 8.370 nan 0.000 0.502 146 G N 0.733 109.571 108.800 0.063 0.000 2.328 146 G HA2 -0.396 3.565 3.960 0.001 0.000 0.256 146 G HA3 -0.396 3.565 3.960 0.001 0.000 0.256 146 G C 1.146 176.101 174.900 0.092 0.000 1.014 146 G CA 1.405 46.554 45.100 0.083 0.000 0.620 146 G HN 0.779 nan 8.290 nan 0.000 0.530 147 T N -2.432 112.167 114.554 0.076 0.000 3.046 147 T HA 0.551 4.901 4.350 0.001 0.000 0.270 147 T C 1.513 176.243 174.700 0.050 0.000 0.920 147 T CA 1.064 63.211 62.100 0.079 0.000 0.874 147 T CB 0.508 69.433 68.868 0.095 0.000 1.214 147 T HN 1.448 nan 8.240 nan 0.000 0.536 148 G N 1.464 110.282 108.800 0.030 0.000 2.570 148 G HA2 0.562 4.523 3.960 0.001 0.000 0.276 148 G HA3 0.562 4.523 3.960 0.001 0.000 0.276 148 G C -0.577 174.301 174.900 -0.036 0.000 1.346 148 G CA -0.751 44.353 45.100 0.006 0.000 1.034 148 G HN 0.467 nan 8.290 nan 0.000 0.512 149 L N 1.142 122.337 121.223 -0.047 0.000 2.457 149 L HA 0.359 4.699 4.340 0.001 0.000 0.252 149 L C 0.837 177.659 176.870 -0.080 0.000 1.132 149 L CA -0.284 54.500 54.840 -0.094 0.000 0.938 149 L CB 1.107 43.126 42.059 -0.068 0.000 1.246 149 L HN 0.888 nan 8.230 nan 0.000 0.476 150 T N -4.284 110.221 114.554 -0.081 0.000 3.095 150 T HA -0.044 4.306 4.350 0.001 0.000 0.131 150 T C 1.566 176.237 174.700 -0.048 0.000 0.848 150 T CA 0.632 62.701 62.100 -0.052 0.000 0.773 150 T CB -0.219 68.634 68.868 -0.025 0.000 1.791 150 T HN 0.390 nan 8.240 nan 0.000 0.311 151 C N 3.178 122.467 119.300 -0.018 0.000 2.437 151 C HA 0.288 4.749 4.460 0.001 0.000 0.283 151 C C 2.726 177.735 174.990 0.031 0.000 1.424 151 C CA 0.651 59.673 59.018 0.007 0.000 1.782 151 C CB -1.921 25.835 27.740 0.028 0.000 1.833 151 C HN 0.766 nan 8.230 nan 0.000 0.532 152 S N 0.129 115.839 115.700 0.016 0.000 2.593 152 S HA 0.330 4.801 4.470 0.001 0.000 0.217 152 S C 0.387 175.063 174.600 0.126 0.000 0.966 152 S CA -0.235 58.020 58.200 0.092 0.000 0.914 152 S CB -0.569 62.677 63.200 0.076 0.000 0.776 152 S HN 0.701 nan 8.310 nan 0.000 0.523 153 L N 0.872 122.072 121.223 -0.039 0.000 2.439 153 L HA 0.468 4.809 4.340 0.001 0.000 0.261 153 L C 1.898 178.587 176.870 -0.300 0.000 1.153 153 L CA -0.274 54.489 54.840 -0.127 0.000 0.808 153 L CB 0.279 42.234 42.059 -0.174 0.000 1.126 153 L HN 0.225 nan 8.230 nan 0.000 0.460 154 A N 2.890 125.201 122.820 -0.848 0.000 1.903 154 A HA -0.127 4.194 4.320 0.001 0.000 0.219 154 A C -0.360 176.963 177.584 -0.436 0.000 1.191 154 A CA 1.858 53.224 52.037 -1.119 0.000 0.638 154 A CB -1.744 16.403 19.000 -1.421 0.000 0.823 154 A HN 0.728 nan 8.150 nan 0.000 0.451 155 P HA -0.159 nan 4.420 nan 0.000 0.216 155 P C 1.263 178.500 177.300 -0.105 0.000 1.150 155 P CA 1.574 64.575 63.100 -0.166 0.000 0.837 155 P CB -0.143 31.477 31.700 -0.132 0.000 0.786 156 N N -0.720 117.927 118.700 -0.088 0.000 2.188 156 N HA -0.099 4.641 4.740 0.001 0.000 0.184 156 N C 1.630 177.137 175.510 -0.004 0.000 1.018 156 N CA 0.884 53.914 53.050 -0.033 0.000 0.858 156 N CB -0.804 37.675 38.487 -0.013 0.000 0.989 156 N HN 0.032 nan 8.380 nan 0.000 0.426 157 I N 0.058 120.632 120.570 0.007 0.000 2.315 157 I HA -0.203 3.967 4.170 0.001 0.000 0.248 157 I C 1.494 177.631 176.117 0.033 0.000 1.117 157 I CA 0.448 61.785 61.300 0.062 0.000 1.404 157 I CB -0.033 38.067 38.000 0.166 0.000 1.071 157 I HN 0.157 nan 8.210 nan 0.000 0.419 158 I N 0.733 121.299 120.570 -0.008 0.000 2.151 158 I HA -0.327 3.843 4.170 0.001 0.000 0.243 158 I C 2.836 178.952 176.117 -0.001 0.000 1.080 158 I CA 2.085 63.379 61.300 -0.009 0.000 1.339 158 I CB -1.559 36.416 38.000 -0.041 0.000 1.039 158 I HN 0.349 nan 8.210 nan 0.000 0.409 159 S N 0.238 115.934 115.700 -0.008 0.000 2.442 159 S HA -0.207 4.264 4.470 0.001 0.000 0.236 159 S C 1.673 176.277 174.600 0.007 0.000 1.007 159 S CA 1.020 59.218 58.200 -0.004 0.000 0.965 159 S CB -0.387 62.807 63.200 -0.009 0.000 0.773 159 S HN 0.613 nan 8.310 nan 0.000 0.504 160 Q N -0.048 119.762 119.800 0.017 0.000 2.282 160 Q HA 0.449 4.789 4.340 0.001 0.000 0.206 160 Q C 0.093 176.109 176.000 0.026 0.000 0.878 160 Q CA -0.226 55.591 55.803 0.023 0.000 0.944 160 Q CB 0.364 29.122 28.738 0.034 0.000 1.100 160 Q HN 0.522 nan 8.270 nan 0.000 0.509 161 L N 0.000 121.239 121.223 0.026 0.000 2.949 161 L HA 0.000 4.340 4.340 0.001 0.000 0.249 161 L CA 0.000 54.857 54.840 0.029 0.000 0.813 161 L CB 0.000 42.080 42.059 0.035 0.000 0.961 161 L HN 0.000 nan 8.230 nan 0.000 0.502