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 3fkb_1_F DATA FIRST_RESID 6 DATA SEQUENCE VNKERTFLAV KPDGVARGLV GEIIARYEKK GFVLVGLKQL VPTKDLAESH DATA SEQUENCE YAEHKERPFF GGLVSFITSG PVVAMVFEGK GVVASARLMI GVTNPLASAP DATA SEQUENCE GSIRGDFGVD VGRNIIGGSD SVESANREIA LWFKPEELLT EVKPNPNLYE 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.060 176.094 -0.057 0.000 1.182 6 V CA 0.000 62.279 62.300 -0.034 0.000 1.235 6 V CB 0.000 31.800 31.823 -0.038 0.000 1.184 7 N N 0.391 119.006 118.700 -0.143 0.000 2.521 7 N HA 0.087 4.822 4.740 -0.008 0.000 0.188 7 N C 0.590 176.013 175.510 -0.145 0.000 1.146 7 N CA 0.343 53.231 53.050 -0.271 0.000 0.893 7 N CB 0.112 38.204 38.487 -0.658 0.000 0.975 7 N HN 0.435 nan 8.380 nan 0.000 0.451 8 K N 0.886 121.240 120.400 -0.076 0.000 2.397 8 K HA 0.074 4.389 4.320 -0.008 0.000 0.202 8 K C -0.095 176.498 176.600 -0.012 0.000 1.022 8 K CA -0.105 56.161 56.287 -0.035 0.000 1.141 8 K CB 0.448 32.925 32.500 -0.038 0.000 0.857 8 K HN 0.242 nan 8.250 nan 0.000 0.514 9 E N 1.815 122.014 120.200 -0.002 0.000 2.415 9 E HA -0.000 4.345 4.350 -0.008 0.000 0.262 9 E C -0.575 176.017 176.600 -0.014 0.000 1.038 9 E CA 0.360 56.758 56.400 -0.003 0.000 0.921 9 E CB 0.619 30.324 29.700 0.007 0.000 0.950 9 E HN 0.074 nan 8.360 nan 0.000 0.438 10 R N 1.610 122.093 120.500 -0.028 0.000 2.795 10 R HA 0.453 4.788 4.340 -0.008 0.000 0.275 10 R C -0.975 175.297 176.300 -0.048 0.000 0.981 10 R CA -0.773 55.299 56.100 -0.046 0.000 0.917 10 R CB 2.378 32.652 30.300 -0.042 0.000 1.202 10 R HN 0.492 nan 8.270 nan 0.000 0.469 11 T N 0.716 115.228 114.554 -0.069 0.000 2.896 11 T HA 0.512 4.858 4.350 -0.008 0.000 0.297 11 T C -1.797 172.895 174.700 -0.014 0.000 1.108 11 T CA -0.554 61.519 62.100 -0.044 0.000 1.004 11 T CB 1.021 69.820 68.868 -0.116 0.000 1.159 11 T HN 0.353 nan 8.240 nan 0.000 0.499 12 F N 4.303 124.195 119.950 -0.096 0.000 2.420 12 F HA 0.768 5.291 4.527 -0.007 0.000 0.342 12 F C -1.484 174.229 175.800 -0.145 0.000 1.113 12 F CA -0.978 56.951 58.000 -0.118 0.000 1.059 12 F CB 0.649 39.597 39.000 -0.087 0.000 1.128 12 F HN 0.405 nan 8.300 nan 0.000 0.475 13 L N 5.975 126.497 121.223 -1.168 0.000 2.365 13 L HA 0.797 5.132 4.340 -0.008 0.000 0.273 13 L C -0.799 175.326 176.870 -1.241 0.000 1.000 13 L CA -1.093 53.201 54.840 -0.909 0.000 0.819 13 L CB 1.972 43.725 42.059 -0.510 0.000 1.284 13 L HN 0.769 nan 8.230 nan 0.000 0.418 14 A N 2.999 125.331 122.820 -0.814 0.000 2.332 14 A HA 0.678 4.993 4.320 -0.008 0.000 0.300 14 A C -0.721 176.721 177.584 -0.237 0.000 1.153 14 A CA -0.483 51.193 52.037 -0.600 0.000 0.764 14 A CB 1.349 20.007 19.000 -0.570 0.000 1.174 14 A HN 0.380 nan 8.150 nan 0.000 0.467 15 V N 4.527 124.346 119.914 -0.159 0.000 2.372 15 V HA 0.105 4.220 4.120 -0.008 0.000 0.261 15 V C 0.627 176.711 176.094 -0.016 0.000 1.055 15 V CA -0.117 62.154 62.300 -0.047 0.000 0.930 15 V CB 0.194 32.001 31.823 -0.027 0.000 1.031 15 V HN 0.905 nan 8.190 nan 0.000 0.479 16 K N 5.659 126.085 120.400 0.044 0.000 2.132 16 K HA 0.182 4.497 4.320 -0.008 0.000 0.240 16 K C -1.456 175.163 176.600 0.033 0.000 1.036 16 K CA -1.260 55.072 56.287 0.075 0.000 0.888 16 K CB 0.202 32.833 32.500 0.217 0.000 1.071 16 K HN 0.240 nan 8.250 nan 0.000 0.502 17 P HA -0.260 nan 4.420 nan 0.000 0.217 17 P C 0.535 177.857 177.300 0.037 0.000 1.151 17 P CA 1.582 64.589 63.100 -0.154 0.000 0.849 17 P CB 0.055 31.441 31.700 -0.523 0.000 0.787 18 D N -1.349 119.206 120.400 0.258 0.000 2.149 18 D HA -0.084 4.551 4.640 -0.008 0.000 0.201 18 D C 2.218 178.591 176.300 0.122 0.000 0.972 18 D CA 1.664 55.826 54.000 0.270 0.000 0.835 18 D CB -1.527 39.479 40.800 0.343 0.000 0.966 18 D HN 0.148 nan 8.370 nan 0.000 0.476 19 G N 0.915 109.775 108.800 0.099 0.000 2.408 19 G HA2 -0.159 3.797 3.960 -0.008 0.000 0.217 19 G HA3 -0.159 3.797 3.960 -0.008 0.000 0.217 19 G C 1.909 176.808 174.900 -0.001 0.000 1.150 19 G CA 1.087 46.205 45.100 0.030 0.000 0.776 19 G HN 0.294 nan 8.290 nan 0.000 0.542 20 V N 1.459 121.379 119.914 0.009 0.000 2.307 20 V HA -0.064 4.052 4.120 -0.008 0.000 0.245 20 V C 3.295 179.386 176.094 -0.004 0.000 1.045 20 V CA 1.876 64.173 62.300 -0.005 0.000 1.024 20 V CB -0.781 31.037 31.823 -0.008 0.000 0.651 20 V HN 0.444 nan 8.190 nan 0.000 0.449 21 A N -0.030 122.798 122.820 0.012 0.000 2.019 21 A HA -0.177 4.139 4.320 -0.008 0.000 0.219 21 A C 2.243 179.832 177.584 0.009 0.000 1.164 21 A CA 1.415 53.461 52.037 0.016 0.000 0.644 21 A CB -0.430 18.594 19.000 0.039 0.000 0.805 21 A HN 0.543 nan 8.150 nan 0.000 0.449 22 R N -1.148 119.353 120.500 0.001 0.000 2.310 22 R HA 0.226 4.562 4.340 -0.008 0.000 0.202 22 R C 0.958 177.225 176.300 -0.055 0.000 0.933 22 R CA 0.418 56.506 56.100 -0.020 0.000 1.054 22 R CB -0.088 30.199 30.300 -0.021 0.000 0.985 22 R HN 0.602 nan 8.270 nan 0.000 0.489 23 G N 1.547 110.318 108.800 -0.049 0.000 2.272 23 G HA2 -0.245 3.710 3.960 -0.008 0.000 0.280 23 G HA3 -0.245 3.710 3.960 -0.008 0.000 0.280 23 G C 0.286 175.121 174.900 -0.108 0.000 1.067 23 G CA -0.075 44.989 45.100 -0.060 0.000 0.902 23 G HN 0.334 nan 8.290 nan 0.000 0.500 24 L N -0.568 120.576 121.223 -0.132 0.000 2.728 24 L HA 0.160 4.496 4.340 -0.008 0.000 0.238 24 L C 2.446 179.246 176.870 -0.116 0.000 1.143 24 L CA -0.224 54.490 54.840 -0.210 0.000 0.937 24 L CB 0.385 42.252 42.059 -0.321 0.000 1.225 24 L HN 0.223 nan 8.230 nan 0.000 0.507 25 V N 0.690 120.570 119.914 -0.057 0.000 2.255 25 V HA -0.227 3.888 4.120 -0.008 0.000 0.247 25 V C 2.597 178.697 176.094 0.011 0.000 1.051 25 V CA 2.408 64.701 62.300 -0.012 0.000 1.018 25 V CB -1.008 30.814 31.823 -0.001 0.000 0.641 25 V HN 0.591 nan 8.190 nan 0.000 0.445 26 G N -0.313 108.486 108.800 -0.001 0.000 2.418 26 G HA2 -0.315 3.640 3.960 -0.008 0.000 0.217 26 G HA3 -0.315 3.640 3.960 -0.008 0.000 0.217 26 G C 1.482 176.394 174.900 0.020 0.000 1.158 26 G CA 1.074 46.185 45.100 0.019 0.000 0.771 26 G HN 0.564 nan 8.290 nan 0.000 0.545 27 E N 0.791 120.979 120.200 -0.020 0.000 2.058 27 E HA -0.140 4.205 4.350 -0.008 0.000 0.194 27 E C 2.359 178.971 176.600 0.020 0.000 0.997 27 E CA 1.170 57.560 56.400 -0.016 0.000 0.801 27 E CB -0.434 29.200 29.700 -0.110 0.000 0.746 27 E HN 0.516 nan 8.360 nan 0.000 0.450 28 I N 0.127 120.713 120.570 0.025 0.000 2.202 28 I HA -0.222 3.943 4.170 -0.008 0.000 0.242 28 I C 2.399 178.624 176.117 0.180 0.000 1.091 28 I CA 1.043 62.400 61.300 0.094 0.000 1.368 28 I CB -0.267 37.802 38.000 0.116 0.000 1.058 28 I HN 0.172 nan 8.210 nan 0.000 0.410 29 I N 0.862 121.547 120.570 0.192 0.000 2.208 29 I HA -0.301 3.865 4.170 -0.008 0.000 0.245 29 I C 2.797 179.043 176.117 0.214 0.000 1.097 29 I CA 1.336 62.809 61.300 0.289 0.000 1.363 29 I CB -0.490 37.652 38.000 0.236 0.000 1.051 29 I HN 0.200 nan 8.210 nan 0.000 0.413 30 A N 0.871 123.758 122.820 0.112 0.000 1.933 30 A HA -0.206 4.110 4.320 -0.008 0.000 0.218 30 A C 2.389 179.973 177.584 0.001 0.000 1.175 30 A CA 1.415 53.489 52.037 0.063 0.000 0.628 30 A CB -0.549 18.473 19.000 0.037 0.000 0.814 30 A HN 0.321 nan 8.150 nan 0.000 0.444 31 R N -1.916 118.546 120.500 -0.063 0.000 2.091 31 R HA -0.167 4.169 4.340 -0.008 0.000 0.238 31 R C 1.924 178.036 176.300 -0.314 0.000 1.136 31 R CA 1.862 57.836 56.100 -0.210 0.000 0.959 31 R CB -0.458 29.650 30.300 -0.320 0.000 0.856 31 R HN 0.677 nan 8.270 nan 0.000 0.437 32 Y N 0.706 120.906 120.300 -0.168 0.000 2.337 32 Y HA -0.072 4.473 4.550 -0.008 0.000 0.293 32 Y C 2.134 177.934 175.900 -0.167 0.000 1.123 32 Y CA 0.922 58.824 58.100 -0.330 0.000 1.201 32 Y CB -0.030 37.767 38.460 -1.104 0.000 1.011 32 Y HN 0.103 nan 8.280 nan 0.000 0.545 33 E N 0.214 120.476 120.200 0.104 0.000 2.072 33 E HA -0.178 4.167 4.350 -0.008 0.000 0.191 33 E C 1.935 178.552 176.600 0.029 0.000 0.985 33 E CA 1.061 57.551 56.400 0.151 0.000 0.801 33 E CB -0.089 29.708 29.700 0.162 0.000 0.750 33 E HN 0.422 nan 8.360 nan 0.000 0.452 34 K N 0.782 121.167 120.400 -0.025 0.000 2.147 34 K HA -0.159 4.156 4.320 -0.008 0.000 0.205 34 K C 2.074 178.598 176.600 -0.128 0.000 1.049 34 K CA 0.939 57.186 56.287 -0.067 0.000 0.936 34 K CB -0.018 32.439 32.500 -0.071 0.000 0.722 34 K HN -0.146 nan 8.250 nan 0.000 0.446 35 K N -0.030 120.265 120.400 -0.175 0.000 2.211 35 K HA -0.102 4.214 4.320 -0.008 0.000 0.203 35 K C 1.012 177.351 176.600 -0.435 0.000 1.050 35 K CA 1.541 57.646 56.287 -0.303 0.000 0.945 35 K CB 0.107 32.411 32.500 -0.327 0.000 0.732 35 K HN 0.288 nan 8.250 nan 0.000 0.451 36 G N -1.689 106.928 108.800 -0.304 0.000 2.192 36 G HA2 -0.174 3.781 3.960 -0.008 0.000 0.193 36 G HA3 -0.174 3.781 3.960 -0.008 0.000 0.193 36 G C -0.213 174.599 174.900 -0.146 0.000 0.999 36 G CA -0.161 44.774 45.100 -0.274 0.000 0.659 36 G HN 0.115 nan 8.290 nan 0.000 0.503 37 F N 0.942 120.954 119.950 0.104 0.000 2.429 37 F HA 0.592 5.117 4.527 -0.004 0.000 0.348 37 F C 0.924 176.947 175.800 0.372 0.000 1.109 37 F CA -0.960 57.175 58.000 0.224 0.000 1.232 37 F CB 1.484 40.583 39.000 0.165 0.000 1.157 37 F HN -0.047 nan 8.300 nan 0.000 0.564 38 V N 4.622 124.868 119.914 0.554 0.000 2.439 38 V HA 0.220 4.335 4.120 -0.008 0.000 0.282 38 V C -0.283 175.882 176.094 0.119 0.000 1.039 38 V CA -0.916 61.578 62.300 0.323 0.000 0.913 38 V CB 1.560 33.494 31.823 0.186 0.000 0.983 38 V HN 0.502 nan 8.190 nan 0.000 0.460 39 L N 6.506 127.650 121.223 -0.132 0.000 2.369 39 L HA 0.265 4.601 4.340 -0.008 0.000 0.279 39 L C 0.819 177.486 176.870 -0.337 0.000 1.108 39 L CA 0.623 55.093 54.840 -0.617 0.000 0.852 39 L CB 1.247 43.012 42.059 -0.491 0.000 1.169 39 L HN 0.625 nan 8.230 nan 0.000 0.452 40 V N 1.769 121.457 119.914 -0.377 0.000 3.605 40 V HA 0.677 4.792 4.120 -0.008 0.000 0.284 40 V C 0.566 176.472 176.094 -0.313 0.000 1.386 40 V CA 0.455 62.602 62.300 -0.254 0.000 1.053 40 V CB -0.108 31.602 31.823 -0.189 0.000 0.857 40 V HN 0.799 nan 8.190 nan 0.000 0.436 41 G N 0.541 109.076 108.800 -0.442 0.000 2.766 41 G HA2 0.655 4.611 3.960 -0.008 0.000 0.297 41 G HA3 0.655 4.611 3.960 -0.008 0.000 0.297 41 G C -2.162 172.539 174.900 -0.332 0.000 1.431 41 G CA -0.508 44.266 45.100 -0.544 0.000 1.042 41 G HN 0.502 nan 8.290 nan 0.000 0.542 42 L N 1.381 122.640 121.223 0.061 0.000 2.592 42 L HA 0.881 5.216 4.340 -0.008 0.000 0.258 42 L C -1.059 175.964 176.870 0.254 0.000 0.926 42 L CA -0.594 54.346 54.840 0.167 0.000 0.885 42 L CB 2.035 44.093 42.059 -0.002 0.000 1.380 42 L HN 0.946 nan 8.230 nan 0.000 0.415 43 K N 3.072 123.600 120.400 0.213 0.000 2.639 43 K HA 0.433 4.748 4.320 -0.008 0.000 0.279 43 K C -2.076 174.559 176.600 0.059 0.000 0.976 43 K CA -0.949 55.401 56.287 0.105 0.000 0.861 43 K CB 1.416 33.956 32.500 0.066 0.000 1.436 43 K HN 0.641 nan 8.250 nan 0.000 0.400 44 Q N 2.776 122.596 119.800 0.033 0.000 2.274 44 Q HA 0.731 5.066 4.340 -0.008 0.000 0.260 44 Q C -1.195 174.814 176.000 0.013 0.000 0.974 44 Q CA -0.884 54.934 55.803 0.025 0.000 0.876 44 Q CB 1.335 30.083 28.738 0.016 0.000 1.297 44 Q HN 0.684 nan 8.270 nan 0.000 0.446 45 L N -0.441 120.796 121.223 0.023 0.000 2.838 45 L HA 0.693 5.028 4.340 -0.008 0.000 0.266 45 L C -1.606 175.270 176.870 0.009 0.000 1.040 45 L CA -1.222 53.621 54.840 0.004 0.000 0.906 45 L CB 1.630 43.682 42.059 -0.013 0.000 1.501 45 L HN 0.340 nan 8.230 nan 0.000 0.407 46 V N 1.448 121.349 119.914 -0.021 0.000 2.311 46 V HA 0.414 4.529 4.120 -0.008 0.000 0.275 46 V C -2.053 174.005 176.094 -0.059 0.000 1.022 46 V CA -1.321 60.960 62.300 -0.032 0.000 0.830 46 V CB 0.734 32.533 31.823 -0.041 0.000 1.012 46 V HN 0.657 nan 8.190 nan 0.000 0.452 47 P HA 0.104 nan 4.420 nan 0.000 0.264 47 P C 0.378 177.590 177.300 -0.146 0.000 1.183 47 P CA 0.272 63.275 63.100 -0.161 0.000 0.763 47 P CB 0.269 31.886 31.700 -0.138 0.000 0.807 48 T N -0.660 113.782 114.554 -0.186 0.000 2.849 48 T HA 0.206 4.551 4.350 -0.008 0.000 0.284 48 T C 1.172 175.800 174.700 -0.120 0.000 1.004 48 T CA -0.674 61.346 62.100 -0.133 0.000 1.021 48 T CB 1.051 69.838 68.868 -0.135 0.000 1.013 48 T HN 0.298 nan 8.240 nan 0.000 0.527 49 K N 0.167 120.522 120.400 -0.075 0.000 2.097 49 K HA -0.158 4.157 4.320 -0.008 0.000 0.206 49 K C 1.472 178.045 176.600 -0.045 0.000 1.049 49 K CA 1.609 57.867 56.287 -0.048 0.000 0.933 49 K CB -0.267 32.218 32.500 -0.026 0.000 0.717 49 K HN 0.605 nan 8.250 nan 0.000 0.442 50 D N 0.761 121.125 120.400 -0.061 0.000 2.104 50 D HA -0.185 4.451 4.640 -0.008 0.000 0.194 50 D C 1.776 178.016 176.300 -0.101 0.000 0.994 50 D CA 0.863 54.828 54.000 -0.057 0.000 0.830 50 D CB -0.207 40.550 40.800 -0.070 0.000 0.959 50 D HN 0.135 nan 8.370 nan 0.000 0.452 51 L N 0.778 121.880 121.223 -0.201 0.000 2.017 51 L HA -0.063 4.272 4.340 -0.008 0.000 0.208 51 L C 2.063 178.765 176.870 -0.279 0.000 1.073 51 L CA 1.941 56.565 54.840 -0.360 0.000 0.745 51 L CB -0.959 40.735 42.059 -0.608 0.000 0.894 51 L HN -0.007 nan 8.230 nan 0.000 0.432 52 A N -0.637 122.082 122.820 -0.168 0.000 1.883 52 A HA -0.236 4.079 4.320 -0.008 0.000 0.217 52 A C 2.152 179.834 177.584 0.163 0.000 1.186 52 A CA 1.923 53.971 52.037 0.018 0.000 0.624 52 A CB -0.699 18.335 19.000 0.057 0.000 0.822 52 A HN 0.640 nan 8.150 nan 0.000 0.444 53 E N -0.135 120.143 120.200 0.130 0.000 2.150 53 E HA -0.102 4.244 4.350 -0.008 0.000 0.193 53 E C 2.252 179.042 176.600 0.316 0.000 0.985 53 E CA 1.205 57.792 56.400 0.311 0.000 0.814 53 E CB -0.156 29.730 29.700 0.309 0.000 0.752 53 E HN 0.586 nan 8.360 nan 0.000 0.466 54 S N 0.205 115.989 115.700 0.141 0.000 2.371 54 S HA -0.163 4.302 4.470 -0.008 0.000 0.224 54 S C 1.811 176.481 174.600 0.117 0.000 1.029 54 S CA 1.156 59.408 58.200 0.088 0.000 0.978 54 S CB -0.276 62.916 63.200 -0.013 0.000 0.833 54 S HN 0.364 nan 8.310 nan 0.000 0.466 55 H N 0.256 119.324 119.070 -0.003 0.000 2.353 55 H HA -0.067 4.484 4.556 -0.008 0.000 0.300 55 H C 0.605 175.943 175.328 0.016 0.000 1.090 55 H CA 1.617 57.658 56.048 -0.011 0.000 1.327 55 H CB -0.177 29.559 29.762 -0.043 0.000 1.383 55 H HN 0.393 nan 8.280 nan 0.000 0.508 56 Y N -0.133 120.324 120.300 0.261 0.000 2.625 56 Y HA 0.402 4.948 4.550 -0.008 0.000 0.285 56 Y C 1.949 178.063 175.900 0.358 0.000 1.168 56 Y CA 0.150 58.438 58.100 0.313 0.000 1.250 56 Y CB -0.497 38.244 38.460 0.468 0.000 1.130 56 Y HN 0.361 nan 8.280 nan 0.000 0.526 57 A N 0.679 123.677 122.820 0.297 0.000 1.958 57 A HA -0.323 3.992 4.320 -0.008 0.000 0.221 57 A C 2.190 179.771 177.584 -0.005 0.000 1.178 57 A CA 2.262 54.376 52.037 0.129 0.000 0.642 57 A CB -0.497 18.536 19.000 0.055 0.000 0.816 57 A HN 0.684 nan 8.150 nan 0.000 0.453 58 E N -1.332 118.838 120.200 -0.050 0.000 2.265 58 E HA -0.228 4.117 4.350 -0.008 0.000 0.196 58 E C 0.983 177.459 176.600 -0.207 0.000 0.996 58 E CA 1.393 57.687 56.400 -0.176 0.000 0.832 58 E CB -0.459 29.074 29.700 -0.278 0.000 0.756 58 E HN 0.754 nan 8.360 nan 0.000 0.491 59 H N 0.329 119.462 119.070 0.105 0.000 2.520 59 H HA 0.205 4.756 4.556 -0.008 0.000 0.284 59 H C 1.303 176.448 175.328 -0.305 0.000 1.037 59 H CA 0.188 56.264 56.048 0.046 0.000 1.168 59 H CB 0.389 30.357 29.762 0.344 0.000 1.497 59 H HN 0.226 nan 8.280 nan 0.000 0.547 60 K N 1.177 121.248 120.400 -0.549 0.000 2.173 60 K HA -0.159 4.156 4.320 -0.008 0.000 0.207 60 K C 0.741 176.921 176.600 -0.700 0.000 1.046 60 K CA 1.387 56.952 56.287 -1.204 0.000 0.929 60 K CB 0.376 32.469 32.500 -0.679 0.000 0.720 60 K HN 0.130 nan 8.250 nan 0.000 0.453 61 E N 0.492 120.478 120.200 -0.356 0.000 2.465 61 E HA 0.051 4.396 4.350 -0.008 0.000 0.195 61 E C -0.236 176.239 176.600 -0.207 0.000 1.028 61 E CA 0.031 56.295 56.400 -0.226 0.000 0.899 61 E CB 0.483 30.092 29.700 -0.152 0.000 1.032 61 E HN 0.145 nan 8.360 nan 0.000 0.468 62 R N 0.695 121.022 120.500 -0.289 0.000 2.457 62 R HA 0.232 4.567 4.340 -0.008 0.000 0.284 62 R C -1.634 174.380 176.300 -0.476 0.000 1.024 62 R CA -2.162 53.635 56.100 -0.504 0.000 1.025 62 R CB 0.032 29.704 30.300 -1.045 0.000 1.063 62 R HN -0.182 nan 8.270 nan 0.000 0.493 63 P HA -0.109 nan 4.420 nan 0.000 0.219 63 P C 0.619 177.864 177.300 -0.092 0.000 1.146 63 P CA 1.180 64.179 63.100 -0.168 0.000 0.808 63 P CB 0.024 31.684 31.700 -0.066 0.000 0.779 64 F N -4.332 115.635 119.950 0.029 0.000 2.765 64 F HA 0.303 4.826 4.527 -0.008 0.000 0.302 64 F C 1.668 177.475 175.800 0.013 0.000 1.111 64 F CA -0.884 57.109 58.000 -0.011 0.000 1.359 64 F CB -1.505 37.446 39.000 -0.082 0.000 1.097 64 F HN -0.218 nan 8.300 nan 0.000 0.577 65 F N 2.580 122.450 119.950 -0.133 0.000 2.065 65 F HA -0.003 4.519 4.527 -0.008 0.000 0.298 65 F C 2.385 178.216 175.800 0.051 0.000 1.112 65 F CA 1.850 59.846 58.000 -0.007 0.000 1.212 65 F CB -0.877 38.096 39.000 -0.045 0.000 0.975 65 F HN 0.104 nan 8.300 nan 0.000 0.476 66 G N -0.593 108.221 108.800 0.023 0.000 2.469 66 G HA2 -0.246 3.709 3.960 -0.008 0.000 0.219 66 G HA3 -0.246 3.709 3.960 -0.008 0.000 0.219 66 G C 1.930 176.788 174.900 -0.070 0.000 1.150 66 G CA 0.809 45.866 45.100 -0.072 0.000 0.763 66 G HN 0.679 nan 8.290 nan 0.000 0.561 67 G N 0.717 109.519 108.800 0.003 0.000 2.418 67 G HA2 -0.123 3.833 3.960 -0.008 0.000 0.217 67 G HA3 -0.123 3.833 3.960 -0.008 0.000 0.217 67 G C 1.813 176.725 174.900 0.019 0.000 1.158 67 G CA 0.703 45.819 45.100 0.027 0.000 0.771 67 G HN 0.424 nan 8.290 nan 0.000 0.545 68 L N 0.178 121.363 121.223 -0.064 0.000 2.017 68 L HA -0.103 4.232 4.340 -0.008 0.000 0.208 68 L C 3.012 179.867 176.870 -0.026 0.000 1.073 68 L CA 0.638 55.377 54.840 -0.169 0.000 0.745 68 L CB -0.490 41.205 42.059 -0.607 0.000 0.894 68 L HN 0.104 nan 8.230 nan 0.000 0.432 69 V N -1.108 118.725 119.914 -0.135 0.000 2.307 69 V HA -0.245 3.870 4.120 -0.008 0.000 0.245 69 V C 2.555 178.657 176.094 0.014 0.000 1.045 69 V CA 1.947 64.213 62.300 -0.056 0.000 1.024 69 V CB -0.295 31.338 31.823 -0.316 0.000 0.651 69 V HN 0.359 nan 8.190 nan 0.000 0.449 70 S N -0.357 115.349 115.700 0.009 0.000 2.382 70 S HA -0.169 4.297 4.470 -0.008 0.000 0.228 70 S C 1.780 176.441 174.600 0.101 0.000 1.027 70 S CA 1.747 59.975 58.200 0.046 0.000 0.991 70 S CB -0.404 62.829 63.200 0.054 0.000 0.823 70 S HN 0.586 nan 8.310 nan 0.000 0.469 71 F N 1.668 121.629 119.950 0.018 0.000 2.163 71 F HA 0.157 4.679 4.527 -0.008 0.000 0.297 71 F C 1.833 177.681 175.800 0.081 0.000 1.094 71 F CA 0.646 58.671 58.000 0.041 0.000 1.290 71 F CB -0.301 38.719 39.000 0.033 0.000 1.017 71 F HN 0.111 nan 8.300 nan 0.000 0.483 72 I N 0.055 120.639 120.570 0.023 0.000 2.756 72 I HA -0.203 3.963 4.170 -0.008 0.000 0.262 72 I C 1.616 177.698 176.117 -0.059 0.000 1.225 72 I CA 1.705 63.003 61.300 -0.003 0.000 1.472 72 I CB -0.283 37.905 38.000 0.313 0.000 1.094 72 I HN 0.355 nan 8.210 nan 0.000 0.454 73 T N -3.525 110.993 114.554 -0.059 0.000 3.069 73 T HA 0.072 4.418 4.350 -0.008 0.000 0.252 73 T C 1.666 176.311 174.700 -0.092 0.000 1.053 73 T CA 0.397 62.460 62.100 -0.063 0.000 0.964 73 T CB -0.191 68.654 68.868 -0.039 0.000 1.005 73 T HN 0.376 nan 8.240 nan 0.000 0.532 74 S N 0.292 115.898 115.700 -0.158 0.000 2.522 74 S HA 0.483 4.948 4.470 -0.008 0.000 0.227 74 S C 1.078 175.598 174.600 -0.134 0.000 0.986 74 S CA 0.154 58.273 58.200 -0.136 0.000 0.929 74 S CB -0.222 62.889 63.200 -0.147 0.000 0.769 74 S HN 0.917 nan 8.310 nan 0.000 0.529 75 G N 0.897 109.600 108.800 -0.161 0.000 2.488 75 G HA2 0.511 4.467 3.960 -0.008 0.000 0.301 75 G HA3 0.511 4.467 3.960 -0.008 0.000 0.301 75 G C -3.491 171.356 174.900 -0.088 0.000 1.339 75 G CA -1.082 43.952 45.100 -0.110 0.000 0.803 75 G HN 0.060 nan 8.290 nan 0.000 0.482 76 P HA 0.388 nan 4.420 nan 0.000 0.268 76 P C -0.620 176.665 177.300 -0.024 0.000 1.205 76 P CA 0.032 63.115 63.100 -0.029 0.000 0.771 76 P CB 1.607 33.296 31.700 -0.019 0.000 0.858 77 V N 3.386 123.307 119.914 0.011 0.000 2.789 77 V HA 0.241 4.357 4.120 -0.008 0.000 0.311 77 V C 0.084 176.195 176.094 0.029 0.000 1.073 77 V CA -0.818 61.499 62.300 0.028 0.000 0.921 77 V CB 2.575 34.463 31.823 0.107 0.000 1.009 77 V HN 0.241 nan 8.190 nan 0.000 0.426 78 V N 3.903 123.813 119.914 -0.007 0.000 2.311 78 V HA 0.679 4.794 4.120 -0.008 0.000 0.275 78 V C 0.472 176.530 176.094 -0.061 0.000 1.022 78 V CA -0.410 61.886 62.300 -0.007 0.000 0.830 78 V CB 1.327 33.147 31.823 -0.005 0.000 1.012 78 V HN 0.986 nan 8.190 nan 0.000 0.452 79 A N 7.876 130.693 122.820 -0.005 0.000 2.309 79 A HA 0.965 5.281 4.320 -0.008 0.000 0.298 79 A C -0.224 177.460 177.584 0.166 0.000 1.165 79 A CA -0.464 51.562 52.037 -0.019 0.000 0.821 79 A CB 0.719 19.829 19.000 0.184 0.000 1.102 79 A HN 0.940 nan 8.150 nan 0.000 0.500 80 M N 1.141 120.686 119.600 -0.091 0.000 2.569 80 M HA 0.752 5.227 4.480 -0.008 0.000 0.279 80 M C -1.768 174.350 176.300 -0.302 0.000 1.253 80 M CA -0.859 54.360 55.300 -0.136 0.000 0.867 80 M CB 2.038 34.523 32.600 -0.191 0.000 1.727 80 M HN 0.193 nan 8.290 nan 0.000 0.467 81 V N 1.894 121.536 119.914 -0.454 0.000 2.531 81 V HA 0.611 4.727 4.120 -0.008 0.000 0.301 81 V C -1.404 174.401 176.094 -0.481 0.000 1.034 81 V CA -0.305 61.766 62.300 -0.382 0.000 0.865 81 V CB 1.834 33.388 31.823 -0.448 0.000 0.995 81 V HN 0.753 nan 8.190 nan 0.000 0.424 82 F N 2.275 122.070 119.950 -0.258 0.000 2.522 82 F HA 0.603 5.125 4.527 -0.008 0.000 0.324 82 F C 0.276 175.970 175.800 -0.177 0.000 1.077 82 F CA -0.418 57.458 58.000 -0.207 0.000 0.944 82 F CB 2.016 40.837 39.000 -0.299 0.000 1.175 82 F HN 0.496 nan 8.300 nan 0.000 0.468 83 E N 1.563 121.848 120.200 0.142 0.000 2.222 83 E HA 0.735 5.081 4.350 -0.008 0.000 0.267 83 E C -0.682 176.093 176.600 0.292 0.000 0.884 83 E CA -0.682 55.785 56.400 0.111 0.000 0.764 83 E CB 2.046 31.784 29.700 0.064 0.000 1.169 83 E HN 0.854 nan 8.360 nan 0.000 0.413 84 G N 2.730 111.684 108.800 0.257 0.000 2.328 84 G HA2 0.036 3.991 3.960 -0.008 0.000 0.299 84 G HA3 0.036 3.991 3.960 -0.008 0.000 0.299 84 G C -1.486 173.641 174.900 0.378 0.000 1.435 84 G CA -1.026 44.381 45.100 0.513 0.000 0.865 84 G HN 0.517 nan 8.290 nan 0.000 0.601 85 K N 0.142 120.806 120.400 0.440 0.000 2.472 85 K HA 0.408 4.723 4.320 -0.008 0.000 0.280 85 K C 1.359 178.150 176.600 0.318 0.000 1.028 85 K CA 1.127 57.588 56.287 0.291 0.000 1.045 85 K CB 0.012 32.715 32.500 0.338 0.000 0.902 85 K HN 2.120 nan 8.250 nan 0.000 0.478 86 G N 3.036 111.939 108.800 0.171 0.000 2.321 86 G HA2 -0.283 3.672 3.960 -0.008 0.000 0.287 86 G HA3 -0.283 3.672 3.960 -0.008 0.000 0.287 86 G C 0.603 175.567 174.900 0.106 0.000 1.018 86 G CA 0.454 45.633 45.100 0.132 0.000 0.855 86 G HN 0.587 nan 8.290 nan 0.000 0.507 87 V N -0.703 119.200 119.914 -0.018 0.000 2.490 87 V HA -0.181 3.934 4.120 -0.008 0.000 0.250 87 V C 2.727 178.657 176.094 -0.273 0.000 1.061 87 V CA 2.636 64.673 62.300 -0.439 0.000 1.064 87 V CB -0.108 31.276 31.823 -0.730 0.000 0.670 87 V HN 0.413 nan 8.190 nan 0.000 0.461 88 V N 0.559 120.402 119.914 -0.118 0.000 2.237 88 V HA -0.226 3.889 4.120 -0.008 0.000 0.245 88 V C 2.811 178.891 176.094 -0.022 0.000 1.046 88 V CA 2.349 64.610 62.300 -0.066 0.000 1.007 88 V CB -1.336 30.474 31.823 -0.021 0.000 0.638 88 V HN 0.631 nan 8.190 nan 0.000 0.445 89 A N -0.842 121.985 122.820 0.012 0.000 1.930 89 A HA -0.215 4.100 4.320 -0.008 0.000 0.217 89 A C 2.551 180.172 177.584 0.060 0.000 1.175 89 A CA 2.150 54.210 52.037 0.039 0.000 0.627 89 A CB -0.764 18.264 19.000 0.047 0.000 0.815 89 A HN 0.487 nan 8.150 nan 0.000 0.443 90 S N -0.260 115.492 115.700 0.087 0.000 2.356 90 S HA -0.059 4.406 4.470 -0.008 0.000 0.223 90 S C 2.187 176.885 174.600 0.162 0.000 1.032 90 S CA 1.608 59.906 58.200 0.164 0.000 1.005 90 S CB -0.481 62.934 63.200 0.358 0.000 0.867 90 S HN 0.825 nan 8.310 nan 0.000 0.449 91 A N 2.141 125.020 122.820 0.099 0.000 1.933 91 A HA -0.058 4.257 4.320 -0.008 0.000 0.218 91 A C 2.266 179.939 177.584 0.147 0.000 1.175 91 A CA 1.123 53.272 52.037 0.187 0.000 0.628 91 A CB -0.538 18.433 19.000 -0.049 0.000 0.814 91 A HN 0.484 nan 8.150 nan 0.000 0.444 92 R N -1.032 119.515 120.500 0.078 0.000 2.075 92 R HA -0.082 4.254 4.340 -0.008 0.000 0.232 92 R C 2.049 178.390 176.300 0.068 0.000 1.126 92 R CA 1.322 57.463 56.100 0.069 0.000 0.963 92 R CB -1.124 29.207 30.300 0.053 0.000 0.858 92 R HN 0.532 nan 8.270 nan 0.000 0.435 93 L N 0.896 122.158 121.223 0.066 0.000 2.046 93 L HA -0.064 4.271 4.340 -0.008 0.000 0.208 93 L C 2.187 179.078 176.870 0.035 0.000 1.077 93 L CA 1.624 56.493 54.840 0.048 0.000 0.747 93 L CB -0.375 41.713 42.059 0.049 0.000 0.896 93 L HN 0.083 nan 8.230 nan 0.000 0.432 94 M N -1.439 118.189 119.600 0.046 0.000 2.296 94 M HA -0.161 4.314 4.480 -0.008 0.000 0.265 94 M C 2.067 178.367 176.300 0.001 0.000 1.064 94 M CA 1.509 56.801 55.300 -0.014 0.000 1.109 94 M CB -0.206 32.339 32.600 -0.092 0.000 1.396 94 M HN 0.270 nan 8.290 nan 0.000 0.430 95 I N -0.710 119.898 120.570 0.062 0.000 2.400 95 I HA 0.040 4.205 4.170 -0.008 0.000 0.248 95 I C 1.391 177.536 176.117 0.046 0.000 1.109 95 I CA 0.833 62.179 61.300 0.076 0.000 1.425 95 I CB -0.184 37.878 38.000 0.103 0.000 1.094 95 I HN 0.474 nan 8.210 nan 0.000 0.425 96 G N 0.390 109.211 108.800 0.035 0.000 2.341 96 G HA2 -0.084 3.871 3.960 -0.008 0.000 0.196 96 G HA3 -0.084 3.871 3.960 -0.008 0.000 0.196 96 G C -0.607 174.309 174.900 0.026 0.000 1.231 96 G CA -0.315 44.797 45.100 0.020 0.000 1.155 96 G HN 0.297 nan 8.290 nan 0.000 0.529 97 V N -2.746 117.179 119.914 0.018 0.000 3.177 97 V HA 0.828 4.944 4.120 -0.008 0.000 0.319 97 V C 1.632 177.736 176.094 0.017 0.000 1.125 97 V CA 0.812 63.124 62.300 0.019 0.000 1.029 97 V CB 0.833 32.662 31.823 0.010 0.000 1.119 97 V HN 1.303 nan 8.190 nan 0.000 0.452 98 T N 0.799 115.361 114.554 0.013 0.000 2.685 98 T HA -0.213 4.132 4.350 -0.008 0.000 0.268 98 T C 0.944 175.634 174.700 -0.017 0.000 1.034 98 T CA 2.405 64.505 62.100 -0.000 0.000 1.149 98 T CB -0.573 68.284 68.868 -0.018 0.000 0.860 98 T HN 0.859 nan 8.240 nan 0.000 0.449 99 N N 1.704 120.392 118.700 -0.020 0.000 2.406 99 N HA 0.095 4.831 4.740 -0.008 0.000 0.251 99 N C -2.271 173.230 175.510 -0.014 0.000 1.069 99 N CA -1.907 51.128 53.050 -0.025 0.000 0.947 99 N CB 1.591 40.062 38.487 -0.027 0.000 1.111 99 N HN -0.043 nan 8.380 nan 0.000 0.497 100 P HA -0.156 nan 4.420 nan 0.000 0.218 100 P C 1.085 178.378 177.300 -0.013 0.000 1.148 100 P CA 1.014 64.113 63.100 -0.003 0.000 0.822 100 P CB 0.273 31.977 31.700 0.008 0.000 0.784 101 L N -1.584 119.629 121.223 -0.016 0.000 2.201 101 L HA -0.080 4.255 4.340 -0.008 0.000 0.212 101 L C 2.122 178.980 176.870 -0.020 0.000 1.105 101 L CA 1.251 56.080 54.840 -0.019 0.000 0.775 101 L CB -0.783 41.264 42.059 -0.019 0.000 0.913 101 L HN -0.030 nan 8.230 nan 0.000 0.440 102 A N -1.404 121.405 122.820 -0.017 0.000 2.308 102 A HA 0.151 4.466 4.320 -0.008 0.000 0.217 102 A C 1.023 178.598 177.584 -0.016 0.000 1.216 102 A CA -0.078 51.950 52.037 -0.016 0.000 0.864 102 A CB 0.014 19.007 19.000 -0.012 0.000 0.902 102 A HN 0.218 nan 8.150 nan 0.000 0.499 103 S N 1.072 116.761 115.700 -0.018 0.000 2.523 103 S HA 0.529 4.994 4.470 -0.008 0.000 0.275 103 S C 0.520 175.100 174.600 -0.033 0.000 1.281 103 S CA -0.166 58.022 58.200 -0.019 0.000 1.050 103 S CB 1.109 64.300 63.200 -0.015 0.000 0.937 103 S HN 0.640 nan 8.310 nan 0.000 0.492 104 A N 5.511 128.311 122.820 -0.033 0.000 2.462 104 A HA 0.431 4.747 4.320 -0.008 0.000 0.243 104 A C -2.090 175.456 177.584 -0.063 0.000 1.076 104 A CA -1.287 50.725 52.037 -0.042 0.000 0.773 104 A CB -0.430 18.549 19.000 -0.035 0.000 1.010 104 A HN 0.537 nan 8.150 nan 0.000 0.493 105 P HA 0.220 nan 4.420 nan 0.000 0.266 105 P C 0.896 178.136 177.300 -0.100 0.000 1.195 105 P CA 1.385 64.424 63.100 -0.102 0.000 0.768 105 P CB 0.965 32.612 31.700 -0.089 0.000 0.838 106 G N 1.469 110.190 108.800 -0.132 0.000 2.339 106 G HA2 -0.207 3.749 3.960 -0.008 0.000 0.209 106 G HA3 -0.207 3.749 3.960 -0.008 0.000 0.209 106 G C 0.293 175.127 174.900 -0.111 0.000 1.015 106 G CA 0.253 45.285 45.100 -0.113 0.000 0.635 106 G HN 0.875 nan 8.290 nan 0.000 0.499 107 S N 0.414 116.054 115.700 -0.099 0.000 2.652 107 S HA 0.721 5.186 4.470 -0.008 0.000 0.270 107 S C 1.583 176.138 174.600 -0.075 0.000 1.243 107 S CA -0.139 58.018 58.200 -0.070 0.000 0.999 107 S CB 1.646 64.822 63.200 -0.040 0.000 0.973 107 S HN 0.369 nan 8.310 nan 0.000 0.544 108 I N 0.921 121.490 120.570 -0.002 0.000 2.127 108 I HA -0.194 3.971 4.170 -0.008 0.000 0.241 108 I C 2.952 179.142 176.117 0.123 0.000 1.075 108 I CA 1.465 62.834 61.300 0.116 0.000 1.334 108 I CB -0.359 37.739 38.000 0.164 0.000 1.040 108 I HN 0.690 nan 8.210 nan 0.000 0.405 109 R N 0.560 121.106 120.500 0.077 0.000 2.092 109 R HA -0.075 4.260 4.340 -0.008 0.000 0.231 109 R C 2.415 178.714 176.300 -0.003 0.000 1.119 109 R CA 1.257 57.396 56.100 0.065 0.000 0.970 109 R CB -0.633 29.697 30.300 0.049 0.000 0.864 109 R HN 0.466 nan 8.270 nan 0.000 0.440 110 G N 0.943 109.713 108.800 -0.049 0.000 2.422 110 G HA2 -0.237 3.719 3.960 -0.008 0.000 0.218 110 G HA3 -0.237 3.719 3.960 -0.008 0.000 0.218 110 G C 0.843 175.645 174.900 -0.164 0.000 1.146 110 G CA 0.913 45.961 45.100 -0.087 0.000 0.769 110 G HN 0.218 nan 8.290 nan 0.000 0.547 111 D N -0.415 119.801 120.400 -0.307 0.000 2.271 111 D HA 0.080 4.715 4.640 -0.008 0.000 0.206 111 D C 1.326 177.219 176.300 -0.679 0.000 0.967 111 D CA 0.507 54.141 54.000 -0.609 0.000 0.867 111 D CB 0.047 40.216 40.800 -1.053 0.000 0.960 111 D HN 0.411 nan 8.370 nan 0.000 0.509 112 F N -0.194 119.753 119.950 -0.005 0.000 2.767 112 F HA 0.367 4.889 4.527 -0.009 0.000 0.323 112 F C 1.265 177.066 175.800 0.002 0.000 1.091 112 F CA -0.476 57.524 58.000 0.000 0.000 1.192 112 F CB 0.691 39.695 39.000 0.006 0.000 1.056 112 F HN -0.227 nan 8.300 nan 0.000 0.571 113 G N 0.021 108.901 108.800 0.133 0.000 2.537 113 G HA2 0.534 4.489 3.960 -0.008 0.000 0.308 113 G HA3 0.534 4.489 3.960 -0.008 0.000 0.308 113 G C 0.061 174.981 174.900 0.033 0.000 1.237 113 G CA -0.102 45.048 45.100 0.083 0.000 0.968 113 G HN 0.039 nan 8.290 nan 0.000 0.481 114 V N -3.175 116.750 119.914 0.017 0.000 3.380 114 V HA 0.367 4.482 4.120 -0.008 0.000 0.277 114 V C -0.301 175.782 176.094 -0.019 0.000 1.590 114 V CA 0.261 62.560 62.300 -0.002 0.000 1.019 114 V CB 0.845 32.668 31.823 -0.001 0.000 0.828 114 V HN 0.499 nan 8.190 nan 0.000 0.427 115 D N -0.025 120.358 120.400 -0.028 0.000 2.646 115 D HA 0.463 5.098 4.640 -0.008 0.000 0.245 115 D C 0.978 177.237 176.300 -0.069 0.000 1.099 115 D CA -0.153 53.814 54.000 -0.054 0.000 0.849 115 D CB 2.865 43.621 40.800 -0.073 0.000 1.448 115 D HN -0.117 nan 8.370 nan 0.000 0.489 116 V N 3.211 123.076 119.914 -0.082 0.000 2.392 116 V HA -0.140 3.975 4.120 -0.008 0.000 0.249 116 V C 2.215 178.231 176.094 -0.130 0.000 1.059 116 V CA 2.350 64.591 62.300 -0.100 0.000 1.051 116 V CB -0.387 31.361 31.823 -0.125 0.000 0.658 116 V HN 0.750 nan 8.190 nan 0.000 0.455 117 G N -0.596 108.105 108.800 -0.166 0.000 2.813 117 G HA2 -0.057 3.899 3.960 -0.008 0.000 0.209 117 G HA3 -0.057 3.899 3.960 -0.008 0.000 0.209 117 G C 0.963 175.672 174.900 -0.320 0.000 1.150 117 G CA -0.091 44.869 45.100 -0.234 0.000 0.785 117 G HN 0.350 nan 8.290 nan 0.000 0.535 118 R N 0.972 121.345 120.500 -0.211 0.000 2.738 118 R HA 0.115 4.450 4.340 -0.008 0.000 0.280 118 R C -0.130 176.153 176.300 -0.029 0.000 1.456 118 R CA -0.366 55.633 56.100 -0.169 0.000 1.612 118 R CB 0.148 30.352 30.300 -0.160 0.000 1.286 118 R HN 0.375 nan 8.270 nan 0.000 0.660 119 N N 0.793 119.498 118.700 0.009 0.000 2.327 119 N HA 0.062 4.797 4.740 -0.008 0.000 0.231 119 N C 0.959 176.524 175.510 0.092 0.000 1.130 119 N CA -0.309 52.769 53.050 0.047 0.000 0.845 119 N CB -0.236 38.271 38.487 0.033 0.000 1.073 119 N HN 0.446 nan 8.380 nan 0.000 0.496 120 I N -2.023 118.615 120.570 0.113 0.000 4.352 120 I HA -0.395 3.770 4.170 -0.008 0.000 0.074 120 I C 0.333 176.515 176.117 0.108 0.000 0.580 120 I CA 1.782 63.151 61.300 0.116 0.000 1.060 120 I CB -0.859 37.206 38.000 0.108 0.000 0.947 120 I HN 0.401 nan 8.210 nan 0.000 0.174 121 I N -0.268 120.364 120.570 0.105 0.000 2.913 121 I HA 0.691 4.856 4.170 -0.008 0.000 0.302 121 I C -0.471 175.699 176.117 0.089 0.000 1.246 121 I CA -0.248 61.098 61.300 0.077 0.000 1.010 121 I CB 2.335 40.376 38.000 0.069 0.000 1.259 121 I HN 0.059 nan 8.210 nan 0.000 0.434 122 G N 3.631 112.468 108.800 0.062 0.000 2.687 122 G HA2 0.671 4.626 3.960 -0.008 0.000 0.301 122 G HA3 0.671 4.626 3.960 -0.008 0.000 0.301 122 G C -1.089 173.828 174.900 0.028 0.000 1.416 122 G CA -0.526 44.638 45.100 0.105 0.000 1.005 122 G HN 0.906 nan 8.290 nan 0.000 0.509 123 G N 0.223 109.049 108.800 0.043 0.000 2.511 123 G HA2 0.550 4.505 3.960 -0.008 0.000 0.318 123 G HA3 0.550 4.505 3.960 -0.008 0.000 0.318 123 G C 0.071 175.013 174.900 0.070 0.000 1.210 123 G CA -0.417 44.680 45.100 -0.005 0.000 0.969 123 G HN 0.743 nan 8.290 nan 0.000 0.484 124 S N 0.186 115.932 115.700 0.076 0.000 2.558 124 S HA 0.078 4.543 4.470 -0.008 0.000 0.288 124 S C 1.056 175.694 174.600 0.063 0.000 1.318 124 S CA 0.231 58.491 58.200 0.099 0.000 1.056 124 S CB 1.158 64.418 63.200 0.100 0.000 0.853 124 S HN 0.787 nan 8.310 nan 0.000 0.505 125 D N 0.181 120.619 120.400 0.063 0.000 2.349 125 D HA 0.038 4.673 4.640 -0.008 0.000 0.215 125 D C 0.505 176.829 176.300 0.040 0.000 1.016 125 D CA 0.153 54.185 54.000 0.053 0.000 0.870 125 D CB -0.012 40.825 40.800 0.061 0.000 0.917 125 D HN 0.432 nan 8.370 nan 0.000 0.524 126 S N -2.104 113.617 115.700 0.036 0.000 2.611 126 S HA 0.298 4.763 4.470 -0.008 0.000 0.268 126 S C 0.564 175.179 174.600 0.025 0.000 1.156 126 S CA -0.414 57.803 58.200 0.027 0.000 0.817 126 S CB 1.250 64.465 63.200 0.025 0.000 1.122 126 S HN -0.202 nan 8.310 nan 0.000 0.466 127 V N 1.337 121.263 119.914 0.019 0.000 2.407 127 V HA -0.129 3.986 4.120 -0.008 0.000 0.248 127 V C 2.727 178.833 176.094 0.020 0.000 1.055 127 V CA 2.484 64.794 62.300 0.016 0.000 1.049 127 V CB -1.019 30.812 31.823 0.012 0.000 0.662 127 V HN 1.011 nan 8.190 nan 0.000 0.455 128 E N 0.086 120.297 120.200 0.019 0.000 2.051 128 E HA -0.199 4.147 4.350 -0.008 0.000 0.192 128 E C 2.333 178.947 176.600 0.023 0.000 0.991 128 E CA 1.613 58.024 56.400 0.018 0.000 0.799 128 E CB -0.093 29.615 29.700 0.013 0.000 0.748 128 E HN 0.578 nan 8.360 nan 0.000 0.449 129 S N 0.332 116.049 115.700 0.027 0.000 2.383 129 S HA -0.118 4.347 4.470 -0.008 0.000 0.227 129 S C 1.973 176.608 174.600 0.058 0.000 1.026 129 S CA 0.848 59.069 58.200 0.034 0.000 0.981 129 S CB -0.188 63.032 63.200 0.033 0.000 0.818 129 S HN 0.476 nan 8.310 nan 0.000 0.472 130 A N 2.904 125.760 122.820 0.061 0.000 1.877 130 A HA -0.167 4.148 4.320 -0.008 0.000 0.216 130 A C 1.927 179.555 177.584 0.072 0.000 1.186 130 A CA 1.632 53.719 52.037 0.083 0.000 0.620 130 A CB -0.729 18.302 19.000 0.052 0.000 0.822 130 A HN 0.452 nan 8.150 nan 0.000 0.443 131 N N -0.535 118.192 118.700 0.045 0.000 2.166 131 N HA -0.157 4.579 4.740 -0.008 0.000 0.186 131 N C 1.837 177.372 175.510 0.041 0.000 1.019 131 N CA 1.423 54.495 53.050 0.037 0.000 0.856 131 N CB -0.475 38.026 38.487 0.023 0.000 0.993 131 N HN 0.628 nan 8.380 nan 0.000 0.426 132 R N 1.287 121.811 120.500 0.039 0.000 2.066 132 R HA -0.043 4.292 4.340 -0.008 0.000 0.232 132 R C 1.679 178.010 176.300 0.051 0.000 1.131 132 R CA 1.268 57.390 56.100 0.036 0.000 0.955 132 R CB 0.052 30.368 30.300 0.027 0.000 0.851 132 R HN 0.281 nan 8.270 nan 0.000 0.432 133 E N 0.210 120.450 120.200 0.065 0.000 2.072 133 E HA -0.169 4.176 4.350 -0.008 0.000 0.191 133 E C 2.044 178.636 176.600 -0.013 0.000 0.985 133 E CA 1.372 57.803 56.400 0.052 0.000 0.801 133 E CB -0.068 29.663 29.700 0.051 0.000 0.750 133 E HN 0.397 nan 8.360 nan 0.000 0.452 134 I N 1.125 121.728 120.570 0.056 0.000 2.226 134 I HA -0.271 3.894 4.170 -0.008 0.000 0.245 134 I C 2.494 178.714 176.117 0.171 0.000 1.100 134 I CA 1.027 62.411 61.300 0.140 0.000 1.374 134 I CB -0.291 37.768 38.000 0.099 0.000 1.057 134 I HN 0.087 nan 8.210 nan 0.000 0.413 135 A N 0.282 123.161 122.820 0.098 0.000 2.015 135 A HA -0.156 4.159 4.320 -0.008 0.000 0.219 135 A C 2.196 179.811 177.584 0.052 0.000 1.163 135 A CA 1.212 53.295 52.037 0.076 0.000 0.646 135 A CB -0.510 18.515 19.000 0.041 0.000 0.806 135 A HN 0.376 nan 8.150 nan 0.000 0.448 136 L N -2.199 119.047 121.223 0.039 0.000 2.095 136 L HA 0.048 4.383 4.340 -0.008 0.000 0.204 136 L C 1.931 178.703 176.870 -0.163 0.000 1.080 136 L CA 1.654 56.456 54.840 -0.064 0.000 0.759 136 L CB -0.507 41.514 42.059 -0.063 0.000 0.914 136 L HN 0.558 nan 8.230 nan 0.000 0.439 137 W N -1.768 119.381 121.300 -0.253 0.000 2.640 137 W HA 0.186 4.842 4.660 -0.007 0.000 0.268 137 W C 0.320 176.598 176.519 -0.401 0.000 1.263 137 W CA -0.181 56.950 57.345 -0.357 0.000 1.344 137 W CB -0.056 29.084 29.460 -0.533 0.000 1.093 137 W HN -0.145 nan 8.180 nan 0.000 0.603 138 F N 0.435 120.452 119.950 0.112 0.000 2.561 138 F HA 0.413 4.936 4.527 -0.007 0.000 0.321 138 F C 0.379 176.195 175.800 0.027 0.000 1.065 138 F CA -1.583 56.462 58.000 0.075 0.000 0.934 138 F CB 1.253 40.304 39.000 0.084 0.000 1.215 138 F HN -0.554 nan 8.300 nan 0.000 0.471 139 K N 2.497 123.023 120.400 0.210 0.000 2.098 139 K HA 0.313 4.628 4.320 -0.008 0.000 0.261 139 K C -1.983 174.692 176.600 0.124 0.000 0.987 139 K CA -1.534 54.822 56.287 0.114 0.000 0.916 139 K CB 1.086 33.625 32.500 0.064 0.000 1.039 139 K HN 0.196 nan 8.250 nan 0.000 0.455 140 P HA -0.207 nan 4.420 nan 0.000 0.216 140 P C 0.113 177.439 177.300 0.044 0.000 1.150 140 P CA 1.404 64.534 63.100 0.050 0.000 0.843 140 P CB 0.238 31.956 31.700 0.030 0.000 0.787 141 E N -0.347 119.881 120.200 0.047 0.000 2.409 141 E HA -0.148 4.197 4.350 -0.008 0.000 0.198 141 E C 1.298 177.930 176.600 0.054 0.000 1.024 141 E CA 0.837 57.261 56.400 0.039 0.000 0.861 141 E CB -0.786 28.934 29.700 0.033 0.000 0.788 141 E HN 0.495 nan 8.360 nan 0.000 0.521 142 E N 0.102 120.359 120.200 0.095 0.000 2.479 142 E HA 0.135 4.481 4.350 -0.008 0.000 0.193 142 E C -0.171 176.467 176.600 0.064 0.000 1.049 142 E CA -0.025 56.457 56.400 0.137 0.000 0.870 142 E CB 0.299 30.179 29.700 0.300 0.000 0.944 142 E HN 0.215 nan 8.360 nan 0.000 0.492 143 L N 1.555 122.779 121.223 0.002 0.000 2.346 143 L HA 0.392 4.727 4.340 -0.008 0.000 0.276 143 L C -0.087 176.748 176.870 -0.058 0.000 1.006 143 L CA -0.912 53.877 54.840 -0.086 0.000 0.817 143 L CB 1.726 43.722 42.059 -0.105 0.000 1.272 143 L HN -0.061 nan 8.230 nan 0.000 0.421 144 L N 1.658 122.834 121.223 -0.077 0.000 2.456 144 L HA 0.085 4.420 4.340 -0.008 0.000 0.272 144 L C 1.456 178.303 176.870 -0.039 0.000 1.189 144 L CA 0.061 54.871 54.840 -0.049 0.000 0.846 144 L CB 0.989 43.016 42.059 -0.053 0.000 1.111 144 L HN 0.845 nan 8.230 nan 0.000 0.475 145 T N -1.257 113.283 114.554 -0.023 0.000 2.953 145 T HA 0.037 4.383 4.350 -0.008 0.000 0.247 145 T C 0.366 175.057 174.700 -0.014 0.000 1.029 145 T CA -0.063 62.026 62.100 -0.017 0.000 1.144 145 T CB 0.016 68.878 68.868 -0.010 0.000 0.870 145 T HN 0.583 nan 8.240 nan 0.000 0.446 146 E N 0.715 120.909 120.200 -0.010 0.000 2.191 146 E HA 0.671 5.016 4.350 -0.008 0.000 0.274 146 E C -0.088 176.512 176.600 0.000 0.000 0.948 146 E CA -1.032 55.365 56.400 -0.005 0.000 0.802 146 E CB 2.109 31.809 29.700 -0.001 0.000 1.137 146 E HN 0.044 nan 8.360 nan 0.000 0.397 147 V N 0.507 120.425 119.914 0.007 0.000 3.137 147 V HA 0.209 4.325 4.120 -0.008 0.000 0.236 147 V C -0.214 175.900 176.094 0.032 0.000 1.260 147 V CA -0.016 62.297 62.300 0.021 0.000 1.244 147 V CB -0.231 31.612 31.823 0.032 0.000 1.016 147 V HN 0.795 nan 8.190 nan 0.000 0.477 148 K N 1.756 122.171 120.400 0.025 0.000 6.826 148 K HA -0.109 4.206 4.320 -0.008 0.000 0.788 148 K C -2.625 174.010 176.600 0.058 0.000 2.287 148 K CA 0.223 56.528 56.287 0.030 0.000 1.704 148 K CB -0.676 31.841 32.500 0.028 0.000 2.053 148 K HN 0.398 nan 8.250 nan 0.000 0.296 149 P HA -0.005 nan 4.420 nan 0.000 0.265 149 P C -0.082 177.315 177.300 0.161 0.000 1.193 149 P CA -0.055 63.127 63.100 0.135 0.000 0.765 149 P CB 0.441 32.184 31.700 0.071 0.000 0.823 150 N N 4.602 123.433 118.700 0.217 0.000 2.430 150 N HA 0.061 4.796 4.740 -0.008 0.000 0.265 150 N C -1.201 174.371 175.510 0.102 0.000 1.100 150 N CA -1.975 51.144 53.050 0.116 0.000 0.961 150 N CB 0.785 39.311 38.487 0.065 0.000 1.075 150 N HN 0.261 nan 8.380 nan 0.000 0.478 151 P HA -0.101 nan 4.420 nan 0.000 0.221 151 P C 0.324 177.634 177.300 0.016 0.000 1.145 151 P CA 1.039 64.170 63.100 0.051 0.000 0.795 151 P CB 0.527 32.248 31.700 0.035 0.000 0.775 152 N N -0.587 118.105 118.700 -0.012 0.000 2.416 152 N HA 0.051 4.786 4.740 -0.008 0.000 0.177 152 N C 1.839 177.285 175.510 -0.107 0.000 1.036 152 N CA 0.623 53.645 53.050 -0.047 0.000 0.901 152 N CB -0.231 38.229 38.487 -0.045 0.000 0.976 152 N HN 0.283 nan 8.380 nan 0.000 0.444 153 L N -1.129 119.995 121.223 -0.164 0.000 2.316 153 L HA 0.147 4.482 4.340 -0.008 0.000 0.207 153 L C -0.204 176.343 176.870 -0.539 0.000 1.070 153 L CA 0.488 55.085 54.840 -0.404 0.000 0.820 153 L CB 0.128 41.840 42.059 -0.577 0.000 0.992 153 L HN -0.016 nan 8.230 nan 0.000 0.466 154 Y N -0.441 119.855 120.300 -0.008 0.000 2.524 154 Y HA 0.343 4.890 4.550 -0.005 0.000 0.344 154 Y C 0.400 176.301 175.900 0.002 0.000 1.012 154 Y CA -1.396 56.704 58.100 0.000 0.000 1.068 154 Y CB 0.996 39.463 38.460 0.012 0.000 1.249 154 Y HN -0.117 nan 8.280 nan 0.000 0.468 155 E N 0.000 120.310 120.200 0.184 0.000 2.725 155 E HA 0.000 4.345 4.350 -0.008 0.000 0.291 155 E CA 0.000 56.460 56.400 0.099 0.000 0.976 155 E CB 0.000 29.744 29.700 0.074 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440