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 1j89_1_C DATA FIRST_RESID 4 DATA SEQUENCE KPKVSLNPPW NRIFKGENVT LTcNGNNFFE VSSTKWFHNG SLSEETNSSL DATA SEQUENCE NIVNAKFEDS GEYKcQHQQV NESEPVYLEV FSDWLLLQAS AEVVMEGQPL DATA SEQUENCE FLRcHGWRNW DVYKVIYYKD GEALKYWYEN HNISITNATV EDSGTYYcTG DATA SEQUENCE KVWQLDYESE PLNITVIK 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.613 176.600 0.022 0.000 0.988 4 K CA 0.000 56.303 56.287 0.026 0.000 0.838 4 K CB 0.000 32.514 32.500 0.024 0.000 1.064 5 P HA 0.321 nan 4.420 nan 0.000 0.282 5 P C -1.487 175.798 177.300 -0.026 0.000 1.259 5 P CA -0.594 62.485 63.100 -0.035 0.000 0.826 5 P CB 1.523 33.142 31.700 -0.135 0.000 1.064 6 K N 1.364 121.749 120.400 -0.024 0.000 2.637 6 K HA 0.320 4.643 4.320 0.005 0.000 0.248 6 K C -1.103 175.500 176.600 0.005 0.000 0.971 6 K CA -0.723 55.563 56.287 -0.001 0.000 0.858 6 K CB 1.498 34.000 32.500 0.003 0.000 1.170 6 K HN 0.157 nan 8.250 nan 0.000 0.443 7 V N 3.851 123.790 119.914 0.042 0.000 2.485 7 V HA 0.065 4.188 4.120 0.005 0.000 0.287 7 V C 0.375 176.479 176.094 0.016 0.000 1.022 7 V CA -0.161 62.182 62.300 0.072 0.000 1.067 7 V CB 0.413 32.320 31.823 0.140 0.000 0.967 7 V HN 0.847 nan 8.190 nan 0.000 0.479 8 S N 6.228 121.921 115.700 -0.012 0.000 2.690 8 S HA 0.869 5.342 4.470 0.005 0.000 0.291 8 S C -0.690 173.852 174.600 -0.096 0.000 1.138 8 S CA -0.931 57.236 58.200 -0.055 0.000 1.013 8 S CB 1.852 65.012 63.200 -0.066 0.000 1.053 8 S HN 0.461 nan 8.310 nan 0.000 0.539 9 L N 0.832 121.977 121.223 -0.129 0.000 2.309 9 L HA 0.674 5.017 4.340 0.005 0.000 0.261 9 L C -0.906 175.839 176.870 -0.208 0.000 1.021 9 L CA -0.879 53.858 54.840 -0.172 0.000 0.823 9 L CB 2.086 44.046 42.059 -0.164 0.000 1.366 9 L HN 0.829 nan 8.230 nan 0.000 0.423 10 N N 0.731 119.296 118.700 -0.225 0.000 2.697 10 N HA 0.374 5.117 4.740 0.005 0.000 0.271 10 N C -2.810 172.557 175.510 -0.238 0.000 1.149 10 N CA -0.793 52.106 53.050 -0.252 0.000 0.939 10 N CB 2.180 40.538 38.487 -0.215 0.000 1.534 10 N HN 0.149 nan 8.380 nan 0.000 0.556 11 P HA 0.105 nan 4.420 nan 0.000 0.271 11 P C -1.987 175.012 177.300 -0.501 0.000 1.233 11 P CA -0.741 62.085 63.100 -0.456 0.000 0.795 11 P CB 0.468 31.889 31.700 -0.466 0.000 0.936 12 P HA -0.059 nan 4.420 nan 0.000 0.222 12 P C -0.404 176.724 177.300 -0.287 0.000 1.153 12 P CA 0.601 63.353 63.100 -0.580 0.000 0.798 12 P CB -0.104 31.117 31.700 -0.799 0.000 0.796 13 W N 2.769 123.988 121.300 -0.134 0.000 2.520 13 W HA -0.022 4.641 4.660 0.005 0.000 0.337 13 W C 1.135 177.597 176.519 -0.094 0.000 1.406 13 W CA -0.839 56.431 57.345 -0.125 0.000 1.318 13 W CB -0.401 28.947 29.460 -0.186 0.000 1.338 13 W HN 0.114 nan 8.180 nan 0.000 0.570 14 N N 3.323 122.153 118.700 0.216 0.000 2.279 14 N HA 0.077 4.820 4.740 0.005 0.000 0.226 14 N C -0.378 175.228 175.510 0.161 0.000 1.126 14 N CA -0.222 52.905 53.050 0.128 0.000 0.846 14 N CB 0.262 38.817 38.487 0.113 0.000 1.050 14 N HN 0.503 nan 8.380 nan 0.000 0.502 15 R N 1.150 121.750 120.500 0.167 0.000 2.521 15 R HA 0.456 4.799 4.340 0.005 0.000 0.295 15 R C -0.616 175.767 176.300 0.138 0.000 1.183 15 R CA -0.532 55.715 56.100 0.245 0.000 0.957 15 R CB 1.313 31.712 30.300 0.164 0.000 1.171 15 R HN 0.227 nan 8.270 nan 0.000 0.494 16 I N -1.748 118.938 120.570 0.193 0.000 2.846 16 I HA 0.571 4.744 4.170 0.005 0.000 0.307 16 I C -0.134 176.109 176.117 0.210 0.000 1.053 16 I CA -1.185 60.167 61.300 0.087 0.000 1.050 16 I CB 1.494 39.525 38.000 0.051 0.000 1.239 16 I HN 0.218 nan 8.210 nan 0.000 0.439 17 F N 1.278 121.304 119.950 0.127 0.000 2.331 17 F HA 0.231 4.761 4.527 0.006 0.000 0.293 17 F C 1.007 176.811 175.800 0.008 0.000 1.277 17 F CA -0.449 57.591 58.000 0.066 0.000 1.204 17 F CB 0.527 39.382 39.000 -0.242 0.000 1.374 17 F HN 0.495 nan 8.300 nan 0.000 0.520 18 K N 0.216 120.747 120.400 0.219 0.000 2.258 18 K HA 0.365 4.688 4.320 0.005 0.000 0.284 18 K C 0.457 176.979 176.600 -0.129 0.000 1.051 18 K CA 0.658 56.979 56.287 0.056 0.000 0.923 18 K CB 0.684 33.246 32.500 0.104 0.000 1.046 18 K HN 0.784 nan 8.250 nan 0.000 0.474 19 G N 2.787 111.518 108.800 -0.115 0.000 2.213 19 G HA2 -0.236 3.727 3.960 0.005 0.000 0.236 19 G HA3 -0.236 3.727 3.960 0.005 0.000 0.236 19 G C -0.288 174.537 174.900 -0.126 0.000 0.991 19 G CA 0.021 45.038 45.100 -0.139 0.000 0.629 19 G HN 0.658 nan 8.290 nan 0.000 0.517 20 E N 0.964 121.104 120.200 -0.099 0.000 2.349 20 E HA 0.448 4.801 4.350 0.005 0.000 0.262 20 E C -0.274 176.277 176.600 -0.082 0.000 1.088 20 E CA -0.524 55.826 56.400 -0.082 0.000 0.899 20 E CB 0.477 30.156 29.700 -0.036 0.000 1.044 20 E HN 0.367 nan 8.360 nan 0.000 0.420 21 N N 0.711 119.358 118.700 -0.088 0.000 2.361 21 N HA 0.429 5.172 4.740 0.005 0.000 0.302 21 N C -1.224 174.214 175.510 -0.119 0.000 1.074 21 N CA -0.530 52.456 53.050 -0.106 0.000 0.850 21 N CB 2.278 40.702 38.487 -0.106 0.000 1.228 21 N HN 0.170 nan 8.380 nan 0.000 0.491 22 V N 0.508 120.331 119.914 -0.152 0.000 2.925 22 V HA 0.573 4.696 4.120 0.005 0.000 0.311 22 V C -1.016 174.943 176.094 -0.227 0.000 1.104 22 V CA -0.356 61.835 62.300 -0.182 0.000 0.954 22 V CB 2.355 34.066 31.823 -0.187 0.000 1.022 22 V HN 0.758 nan 8.190 nan 0.000 0.427 23 T N 7.089 121.506 114.554 -0.229 0.000 2.792 23 T HA 0.574 4.927 4.350 0.005 0.000 0.280 23 T C -0.646 173.888 174.700 -0.276 0.000 0.990 23 T CA -0.300 61.654 62.100 -0.244 0.000 0.960 23 T CB 0.955 69.711 68.868 -0.186 0.000 0.939 23 T HN 0.539 nan 8.240 nan 0.000 0.439 24 L N 3.496 124.499 121.223 -0.367 0.000 2.277 24 L HA 0.448 4.791 4.340 0.005 0.000 0.284 24 L C 0.214 176.974 176.870 -0.184 0.000 1.028 24 L CA -0.775 53.838 54.840 -0.378 0.000 0.835 24 L CB 0.567 42.209 42.059 -0.695 0.000 1.215 24 L HN 0.548 nan 8.230 nan 0.000 0.425 25 T N 1.466 115.996 114.554 -0.040 0.000 2.837 25 T HA 0.188 4.541 4.350 0.005 0.000 0.285 25 T C -0.100 174.687 174.700 0.146 0.000 0.984 25 T CA -0.293 61.847 62.100 0.068 0.000 1.049 25 T CB 1.678 70.525 68.868 -0.035 0.000 0.947 25 T HN 0.620 nan 8.240 nan 0.000 0.472 26 c N 4.206 122.896 118.600 0.149 0.000 2.536 26 c HA 0.317 4.890 4.570 0.005 0.000 0.396 26 c C 1.203 175.178 174.090 -0.193 0.000 1.279 26 c CA -0.602 55.692 56.329 -0.060 0.000 2.148 26 c CB -0.754 41.537 42.510 -0.366 0.000 2.584 26 c HN 1.002 nan 8.230 nan 0.000 0.579 27 N N 2.390 121.000 118.700 -0.151 0.000 1.830 27 N HA 0.121 4.864 4.740 0.005 0.000 0.306 27 N C -0.193 175.210 175.510 -0.178 0.000 1.266 27 N CA 1.631 54.610 53.050 -0.118 0.000 0.920 27 N CB -0.404 38.044 38.487 -0.066 0.000 1.234 27 N HN 1.095 nan 8.380 nan 0.000 0.498 28 G N 2.413 111.142 108.800 -0.117 0.000 2.030 28 G HA2 0.038 4.001 3.960 0.005 0.000 0.309 28 G HA3 0.038 4.001 3.960 0.005 0.000 0.309 28 G C 0.283 175.158 174.900 -0.041 0.000 1.668 28 G CA -0.582 44.476 45.100 -0.070 0.000 0.926 28 G HN 0.424 nan 8.290 nan 0.000 0.652 29 N N 1.862 120.560 118.700 -0.003 0.000 2.109 29 N HA -0.041 4.702 4.740 0.005 0.000 0.188 29 N C 1.553 177.026 175.510 -0.062 0.000 1.034 29 N CA 2.128 55.163 53.050 -0.024 0.000 0.846 29 N CB 0.163 38.652 38.487 0.003 0.000 1.010 29 N HN 0.677 nan 8.380 nan 0.000 0.425 30 N N -2.590 116.086 118.700 -0.040 0.000 3.046 30 N HA 0.208 4.951 4.740 0.005 0.000 0.240 30 N C -0.833 174.435 175.510 -0.404 0.000 1.017 30 N CA -0.193 52.719 53.050 -0.230 0.000 1.126 30 N CB 0.578 39.010 38.487 -0.092 0.000 1.642 30 N HN -0.063 nan 8.380 nan 0.000 0.548 31 F N 0.808 120.803 119.950 0.075 0.000 2.426 31 F HA 0.489 5.019 4.527 0.005 0.000 0.348 31 F C -0.647 175.260 175.800 0.179 0.000 1.124 31 F CA -0.855 57.203 58.000 0.097 0.000 1.008 31 F CB 1.102 40.132 39.000 0.049 0.000 1.139 31 F HN -0.036 nan 8.300 nan 0.000 0.452 32 F N 1.732 121.758 119.950 0.127 0.000 2.639 32 F HA 0.536 5.066 4.527 0.005 0.000 0.339 32 F C 0.727 176.561 175.800 0.057 0.000 1.071 32 F CA -0.587 57.455 58.000 0.070 0.000 0.994 32 F CB 1.976 41.001 39.000 0.042 0.000 1.341 32 F HN 0.436 nan 8.300 nan 0.000 0.498 33 E N 0.345 120.102 120.200 -0.737 0.000 2.378 33 E HA 0.245 4.598 4.350 0.005 0.000 0.200 33 E C -0.397 175.980 176.600 -0.370 0.000 0.882 33 E CA 0.557 56.681 56.400 -0.460 0.000 1.061 33 E CB -0.106 29.331 29.700 -0.439 0.000 1.049 33 E HN 0.261 nan 8.360 nan 0.000 0.494 34 V N 2.466 122.010 119.914 -0.616 0.000 2.928 34 V HA -0.045 4.078 4.120 0.005 0.000 0.307 34 V C 1.295 177.430 176.094 0.070 0.000 1.105 34 V CA 1.226 63.412 62.300 -0.190 0.000 1.223 34 V CB 1.218 32.957 31.823 -0.139 0.000 0.930 34 V HN 0.485 nan 8.190 nan 0.000 0.499 35 S N 0.208 115.938 115.700 0.050 0.000 2.539 35 S HA 0.073 4.546 4.470 0.005 0.000 0.221 35 S C 0.735 175.377 174.600 0.070 0.000 0.987 35 S CA 0.217 58.460 58.200 0.072 0.000 0.929 35 S CB 0.202 63.423 63.200 0.036 0.000 0.832 35 S HN 0.929 nan 8.310 nan 0.000 0.492 36 S N 1.697 117.445 115.700 0.080 0.000 2.695 36 S HA 0.581 5.054 4.470 0.005 0.000 0.275 36 S C -0.453 174.208 174.600 0.102 0.000 1.203 36 S CA -0.479 57.760 58.200 0.065 0.000 1.061 36 S CB 0.331 63.563 63.200 0.054 0.000 1.152 36 S HN 0.202 nan 8.310 nan 0.000 0.495 37 T N 3.549 118.090 114.554 -0.022 0.000 2.841 37 T HA 0.475 4.828 4.350 0.005 0.000 0.283 37 T C -0.531 173.913 174.700 -0.427 0.000 1.000 37 T CA -0.885 61.079 62.100 -0.226 0.000 0.977 37 T CB 1.447 70.114 68.868 -0.336 0.000 0.979 37 T HN 0.539 nan 8.240 nan 0.000 0.446 38 K N 1.655 121.751 120.400 -0.508 0.000 2.164 38 K HA 0.548 4.871 4.320 0.005 0.000 0.258 38 K C -1.251 174.999 176.600 -0.584 0.000 0.951 38 K CA -0.699 55.309 56.287 -0.465 0.000 0.844 38 K CB 1.943 34.340 32.500 -0.171 0.000 1.099 38 K HN 0.553 nan 8.250 nan 0.000 0.435 39 W N 2.090 123.198 121.300 -0.321 0.000 2.785 39 W HA 0.380 5.043 4.660 0.006 0.000 0.333 39 W C -0.889 175.425 176.519 -0.342 0.000 1.062 39 W CA -0.753 56.516 57.345 -0.128 0.000 1.233 39 W CB 1.166 30.609 29.460 -0.028 0.000 1.413 39 W HN 0.427 nan 8.180 nan 0.000 0.489 40 F N 2.265 122.416 119.950 0.335 0.000 2.531 40 F HA 0.133 4.663 4.527 0.005 0.000 0.333 40 F C 0.292 176.126 175.800 0.056 0.000 1.292 40 F CA -0.982 57.113 58.000 0.158 0.000 1.184 40 F CB -0.108 38.948 39.000 0.092 0.000 1.426 40 F HN 0.303 nan 8.300 nan 0.000 0.559 41 H N 2.510 121.546 119.070 -0.056 0.000 3.253 41 H HA 0.116 4.675 4.556 0.005 0.000 0.250 41 H C 0.548 175.723 175.328 -0.255 0.000 1.051 41 H CA 0.327 56.092 56.048 -0.471 0.000 1.458 41 H CB -0.066 29.395 29.762 -0.501 0.000 1.549 41 H HN 0.561 nan 8.280 nan 0.000 0.506 42 N N 3.248 121.715 118.700 -0.389 0.000 2.829 42 N HA -0.191 4.553 4.740 0.005 0.000 0.250 42 N C 1.120 176.571 175.510 -0.098 0.000 1.090 42 N CA 1.638 54.517 53.050 -0.286 0.000 0.781 42 N CB -1.267 36.950 38.487 -0.450 0.000 1.124 42 N HN 0.969 nan 8.380 nan 0.000 0.559 43 G N -2.326 106.483 108.800 0.015 0.000 2.420 43 G HA2 -0.317 3.647 3.960 0.005 0.000 0.221 43 G HA3 -0.317 3.647 3.960 0.005 0.000 0.221 43 G C 0.143 175.174 174.900 0.219 0.000 1.117 43 G CA 0.184 45.345 45.100 0.103 0.000 0.657 43 G HN 0.637 nan 8.290 nan 0.000 0.512 44 S N 2.133 117.891 115.700 0.097 0.000 2.515 44 S HA 0.421 4.894 4.470 0.005 0.000 0.285 44 S C 0.521 175.179 174.600 0.096 0.000 1.265 44 S CA -0.037 58.217 58.200 0.089 0.000 1.079 44 S CB 1.304 64.511 63.200 0.011 0.000 0.877 44 S HN 1.006 nan 8.310 nan 0.000 0.493 45 L N 3.766 125.023 121.223 0.057 0.000 2.516 45 L HA 0.158 4.501 4.340 0.005 0.000 0.288 45 L C 0.595 177.406 176.870 -0.098 0.000 1.246 45 L CA 0.872 55.599 54.840 -0.188 0.000 0.844 45 L CB 0.590 42.540 42.059 -0.183 0.000 1.106 45 L HN 0.632 nan 8.230 nan 0.000 0.509 46 S N 1.574 117.204 115.700 -0.118 0.000 2.718 46 S HA 0.407 4.880 4.470 0.005 0.000 0.300 46 S C 0.653 175.260 174.600 0.012 0.000 1.117 46 S CA -0.394 57.812 58.200 0.011 0.000 1.002 46 S CB 1.035 64.304 63.200 0.116 0.000 1.092 46 S HN 0.777 nan 8.310 nan 0.000 0.542 47 E N 0.070 120.292 120.200 0.037 0.000 2.442 47 E HA 0.069 4.422 4.350 0.005 0.000 0.195 47 E C -0.094 176.543 176.600 0.061 0.000 1.030 47 E CA 0.079 56.498 56.400 0.032 0.000 0.869 47 E CB 0.248 29.959 29.700 0.019 0.000 0.857 47 E HN 0.526 nan 8.360 nan 0.000 0.505 48 E N 0.585 120.860 120.200 0.126 0.000 2.349 48 E HA 0.043 4.396 4.350 0.005 0.000 0.262 48 E C 0.670 177.388 176.600 0.196 0.000 1.088 48 E CA 0.314 56.820 56.400 0.176 0.000 0.899 48 E CB 1.008 30.843 29.700 0.225 0.000 1.044 48 E HN 0.017 nan 8.360 nan 0.000 0.420 49 T N 0.012 114.650 114.554 0.141 0.000 2.980 49 T HA 0.182 4.535 4.350 0.005 0.000 0.252 49 T C 0.696 175.442 174.700 0.077 0.000 0.962 49 T CA -0.341 61.794 62.100 0.059 0.000 0.932 49 T CB -0.306 68.583 68.868 0.035 0.000 1.188 49 T HN 0.356 nan 8.240 nan 0.000 0.500 50 N N 2.729 121.513 118.700 0.140 0.000 2.374 50 N HA 0.017 4.760 4.740 0.005 0.000 0.241 50 N C 1.545 177.180 175.510 0.209 0.000 1.262 50 N CA 0.915 54.056 53.050 0.152 0.000 0.880 50 N CB 1.467 40.036 38.487 0.136 0.000 1.105 50 N HN 0.417 nan 8.380 nan 0.000 0.438 51 S N 0.167 115.971 115.700 0.173 0.000 2.474 51 S HA -0.004 4.469 4.470 0.005 0.000 0.235 51 S C 0.386 175.190 174.600 0.341 0.000 0.997 51 S CA 0.212 58.494 58.200 0.136 0.000 0.949 51 S CB 0.000 63.218 63.200 0.030 0.000 0.766 51 S HN 0.378 nan 8.310 nan 0.000 0.517 52 S N 2.466 118.325 115.700 0.264 0.000 2.461 52 S HA 0.530 5.003 4.470 0.005 0.000 0.322 52 S C -0.844 173.806 174.600 0.083 0.000 1.063 52 S CA -0.718 57.577 58.200 0.159 0.000 1.120 52 S CB 1.114 64.335 63.200 0.035 0.000 0.968 52 S HN 0.462 nan 8.310 nan 0.000 0.467 53 L N 5.316 126.465 121.223 -0.124 0.000 2.270 53 L HA 0.467 4.810 4.340 0.005 0.000 0.286 53 L C -0.290 176.336 176.870 -0.407 0.000 1.059 53 L CA -0.215 54.363 54.840 -0.438 0.000 0.839 53 L CB -0.243 41.006 42.059 -1.349 0.000 1.221 53 L HN 0.378 nan 8.230 nan 0.000 0.431 54 N N 5.480 124.029 118.700 -0.251 0.000 2.483 54 N HA 0.439 5.182 4.740 0.005 0.000 0.269 54 N C -0.764 174.600 175.510 -0.244 0.000 1.209 54 N CA -0.078 52.836 53.050 -0.226 0.000 0.969 54 N CB 1.666 40.065 38.487 -0.148 0.000 1.173 54 N HN 0.579 nan 8.380 nan 0.000 0.475 55 I N 1.542 121.977 120.570 -0.226 0.000 2.500 55 I HA 0.214 4.387 4.170 0.005 0.000 0.286 55 I C 0.033 176.058 176.117 -0.153 0.000 1.063 55 I CA -0.615 60.561 61.300 -0.205 0.000 1.062 55 I CB 1.662 39.512 38.000 -0.250 0.000 1.223 55 I HN 0.084 nan 8.210 nan 0.000 0.435 56 V N 4.196 124.035 119.914 -0.125 0.000 3.653 56 V HA 0.289 4.412 4.120 0.005 0.000 0.281 56 V C 0.671 176.705 176.094 -0.100 0.000 1.132 56 V CA -1.100 61.137 62.300 -0.105 0.000 0.915 56 V CB 0.599 32.368 31.823 -0.090 0.000 1.241 56 V HN 0.670 nan 8.190 nan 0.000 0.441 57 N N 2.042 120.686 118.700 -0.094 0.000 1.754 57 N HA -0.139 4.604 4.740 0.005 0.000 0.295 57 N C 0.249 175.698 175.510 -0.101 0.000 1.315 57 N CA 0.825 53.816 53.050 -0.098 0.000 0.950 57 N CB -0.410 38.021 38.487 -0.093 0.000 1.311 57 N HN 0.884 nan 8.380 nan 0.000 0.479 58 A N 3.469 126.232 122.820 -0.094 0.000 2.524 58 A HA -0.029 4.295 4.320 0.005 0.000 0.271 58 A C 0.618 178.143 177.584 -0.098 0.000 1.097 58 A CA 0.360 52.352 52.037 -0.074 0.000 0.791 58 A CB 0.030 19.010 19.000 -0.034 0.000 1.028 58 A HN 0.466 nan 8.150 nan 0.000 0.518 59 K N 2.566 122.911 120.400 -0.092 0.000 2.159 59 K HA 0.392 4.715 4.320 0.005 0.000 0.266 59 K C 0.166 176.768 176.600 0.003 0.000 0.975 59 K CA -0.557 55.643 56.287 -0.146 0.000 0.865 59 K CB 1.067 33.504 32.500 -0.105 0.000 1.087 59 K HN 0.639 nan 8.250 nan 0.000 0.446 60 F N 1.427 121.379 119.950 0.003 0.000 2.167 60 F HA -0.314 4.216 4.527 0.005 0.000 0.301 60 F C 1.560 177.363 175.800 0.004 0.000 1.066 60 F CA 0.789 58.787 58.000 -0.004 0.000 1.285 60 F CB -0.056 38.945 39.000 0.001 0.000 1.032 60 F HN 0.637 nan 8.300 nan 0.000 0.495 61 E N 0.148 120.464 120.200 0.193 0.000 2.204 61 E HA -0.156 4.197 4.350 0.005 0.000 0.194 61 E C 1.459 178.174 176.600 0.192 0.000 0.989 61 E CA 1.087 57.578 56.400 0.151 0.000 0.824 61 E CB -0.468 29.297 29.700 0.108 0.000 0.756 61 E HN 0.366 nan 8.360 nan 0.000 0.477 62 D N 0.278 120.750 120.400 0.120 0.000 2.264 62 D HA -0.027 4.616 4.640 0.005 0.000 0.208 62 D C 0.069 176.446 176.300 0.128 0.000 0.966 62 D CA 0.483 54.518 54.000 0.059 0.000 0.864 62 D CB -0.174 40.614 40.800 -0.019 0.000 0.933 62 D HN -0.043 nan 8.370 nan 0.000 0.499 63 S N 0.236 115.994 115.700 0.096 0.000 2.525 63 S HA 0.465 4.938 4.470 0.005 0.000 0.285 63 S C 0.733 175.277 174.600 -0.094 0.000 1.283 63 S CA 0.121 58.307 58.200 -0.023 0.000 1.072 63 S CB 1.202 64.387 63.200 -0.025 0.000 0.867 63 S HN 0.430 nan 8.310 nan 0.000 0.492 64 G N 1.970 110.513 108.800 -0.428 0.000 2.336 64 G HA2 0.305 4.268 3.960 0.005 0.000 0.286 64 G HA3 0.305 4.268 3.960 0.005 0.000 0.286 64 G C -1.854 172.722 174.900 -0.541 0.000 1.269 64 G CA -0.827 43.955 45.100 -0.530 0.000 0.873 64 G HN 0.566 nan 8.290 nan 0.000 0.494 65 E N -0.062 120.051 120.200 -0.145 0.000 2.134 65 E HA 0.610 4.963 4.350 0.005 0.000 0.278 65 E C -1.247 175.383 176.600 0.051 0.000 0.959 65 E CA -0.534 55.928 56.400 0.103 0.000 0.783 65 E CB 0.882 30.699 29.700 0.195 0.000 1.095 65 E HN 0.377 nan 8.360 nan 0.000 0.399 66 Y N 2.640 123.015 120.300 0.125 0.000 2.650 66 Y HA 0.502 5.055 4.550 0.005 0.000 0.331 66 Y C -0.143 175.889 175.900 0.222 0.000 1.082 66 Y CA -0.661 57.545 58.100 0.178 0.000 1.171 66 Y CB 1.811 40.316 38.460 0.076 0.000 1.326 66 Y HN 0.460 nan 8.280 nan 0.000 0.513 67 K N -0.520 120.210 120.400 0.550 0.000 2.639 67 K HA 0.673 4.996 4.320 0.005 0.000 0.279 67 K C -1.896 175.022 176.600 0.530 0.000 0.976 67 K CA -0.891 55.660 56.287 0.441 0.000 0.861 67 K CB 0.885 33.533 32.500 0.247 0.000 1.436 67 K HN 0.789 nan 8.250 nan 0.000 0.400 68 c N -0.431 118.297 118.600 0.214 0.000 2.802 68 c HA 0.829 5.402 4.570 0.005 0.000 0.307 68 c C -0.904 173.077 174.090 -0.181 0.000 1.222 68 c CA -0.417 55.811 56.329 -0.167 0.000 1.580 68 c CB 1.424 43.465 42.510 -0.781 0.000 2.119 68 c HN 1.018 nan 8.230 nan 0.000 0.479 69 Q N 1.320 120.983 119.800 -0.229 0.000 2.377 69 Q HA 0.492 4.835 4.340 0.005 0.000 0.279 69 Q C -1.265 174.583 176.000 -0.253 0.000 1.049 69 Q CA -0.410 55.279 55.803 -0.189 0.000 0.825 69 Q CB 1.801 30.548 28.738 0.015 0.000 1.401 69 Q HN 0.962 nan 8.270 nan 0.000 0.404 70 H N 1.166 120.227 119.070 -0.014 0.000 2.748 70 H HA 0.117 4.676 4.556 0.005 0.000 0.288 70 H C 0.370 175.709 175.328 0.019 0.000 1.539 70 H CA -0.333 55.718 56.048 0.005 0.000 1.577 70 H CB 0.932 30.722 29.762 0.047 0.000 1.721 70 H HN 0.712 nan 8.280 nan 0.000 0.869 71 Q N 0.369 120.281 119.800 0.187 0.000 2.061 71 Q HA -0.164 4.179 4.340 0.005 0.000 0.204 71 Q C 0.731 176.777 176.000 0.078 0.000 0.984 71 Q CA 1.757 57.617 55.803 0.095 0.000 0.846 71 Q CB 0.200 28.973 28.738 0.058 0.000 0.902 71 Q HN 0.581 nan 8.270 nan 0.000 0.421 72 Q N -0.106 119.745 119.800 0.084 0.000 2.719 72 Q HA 0.420 4.763 4.340 0.005 0.000 0.376 72 Q C -1.749 174.293 176.000 0.070 0.000 0.856 72 Q CA -0.387 55.452 55.803 0.060 0.000 1.038 72 Q CB 0.781 29.543 28.738 0.039 0.000 1.418 72 Q HN 0.073 nan 8.270 nan 0.000 0.395 73 V N 1.003 120.966 119.914 0.082 0.000 2.971 73 V HA 0.409 4.532 4.120 0.005 0.000 0.309 73 V C -0.474 175.637 176.094 0.028 0.000 1.130 73 V CA -1.229 61.114 62.300 0.071 0.000 0.964 73 V CB 2.195 34.094 31.823 0.127 0.000 1.029 73 V HN 0.428 nan 8.190 nan 0.000 0.427 74 N N 2.952 121.658 118.700 0.011 0.000 2.470 74 N HA 0.163 4.906 4.740 0.005 0.000 0.268 74 N C 0.121 175.609 175.510 -0.036 0.000 1.136 74 N CA -0.276 52.764 53.050 -0.015 0.000 0.961 74 N CB 0.800 39.279 38.487 -0.013 0.000 1.067 74 N HN 0.907 nan 8.380 nan 0.000 0.468 75 E N 0.172 120.333 120.200 -0.065 0.000 2.760 75 E HA -0.060 4.293 4.350 0.005 0.000 0.268 75 E C 0.050 176.619 176.600 -0.053 0.000 0.935 75 E CA -0.006 56.344 56.400 -0.083 0.000 0.960 75 E CB 0.100 29.693 29.700 -0.179 0.000 0.931 75 E HN 0.557 nan 8.360 nan 0.000 0.483 76 S N 2.699 118.379 115.700 -0.034 0.000 2.589 76 S HA -0.007 4.466 4.470 0.005 0.000 0.265 76 S C 0.238 174.850 174.600 0.020 0.000 1.342 76 S CA -0.833 57.365 58.200 -0.004 0.000 1.005 76 S CB 0.817 64.022 63.200 0.010 0.000 0.909 76 S HN 0.526 nan 8.310 nan 0.000 0.555 77 E N 2.578 122.795 120.200 0.028 0.000 2.292 77 E HA 0.211 4.564 4.350 0.005 0.000 0.265 77 E C -2.031 174.613 176.600 0.073 0.000 1.093 77 E CA -1.571 54.853 56.400 0.039 0.000 0.922 77 E CB -0.392 29.329 29.700 0.036 0.000 1.001 77 E HN 0.487 nan 8.360 nan 0.000 0.444 78 P HA -0.104 nan 4.420 nan 0.000 0.269 78 P C -0.543 176.847 177.300 0.151 0.000 1.200 78 P CA 0.221 63.402 63.100 0.134 0.000 0.779 78 P CB 0.531 32.302 31.700 0.119 0.000 0.841 79 V N 1.953 121.985 119.914 0.196 0.000 2.789 79 V HA 0.308 4.431 4.120 0.005 0.000 0.311 79 V C -0.984 175.261 176.094 0.251 0.000 1.073 79 V CA -0.594 61.817 62.300 0.184 0.000 0.921 79 V CB 1.891 33.786 31.823 0.120 0.000 1.009 79 V HN 0.388 nan 8.190 nan 0.000 0.426 80 Y N 4.302 124.678 120.300 0.127 0.000 2.342 80 Y HA 0.737 5.290 4.550 0.005 0.000 0.334 80 Y C -0.597 175.385 175.900 0.136 0.000 1.067 80 Y CA -0.603 57.583 58.100 0.143 0.000 1.128 80 Y CB 1.729 40.248 38.460 0.100 0.000 1.200 80 Y HN 0.587 nan 8.280 nan 0.000 0.464 81 L N 5.803 126.837 121.223 -0.316 0.000 2.333 81 L HA 0.512 4.855 4.340 0.005 0.000 0.280 81 L C -1.127 175.630 176.870 -0.188 0.000 1.004 81 L CA -0.389 54.374 54.840 -0.128 0.000 0.820 81 L CB 1.640 43.642 42.059 -0.096 0.000 1.247 81 L HN 0.733 nan 8.230 nan 0.000 0.416 82 E N 3.323 123.555 120.200 0.053 0.000 2.199 82 E HA 0.638 4.992 4.350 0.005 0.000 0.269 82 E C -1.667 174.880 176.600 -0.087 0.000 0.899 82 E CA -0.785 55.611 56.400 -0.006 0.000 0.772 82 E CB 2.042 31.801 29.700 0.098 0.000 1.155 82 E HN 0.512 nan 8.360 nan 0.000 0.408 83 V N 4.511 124.285 119.914 -0.235 0.000 2.581 83 V HA 0.539 4.662 4.120 0.005 0.000 0.303 83 V C -0.791 175.163 176.094 -0.234 0.000 1.041 83 V CA -0.537 61.741 62.300 -0.036 0.000 0.907 83 V CB 1.048 32.974 31.823 0.173 0.000 0.994 83 V HN 0.548 nan 8.190 nan 0.000 0.442 84 F N 1.129 121.262 119.950 0.305 0.000 2.620 84 F HA 0.691 5.220 4.527 0.005 0.000 0.320 84 F C 0.232 176.442 175.800 0.683 0.000 1.069 84 F CA -0.717 57.507 58.000 0.373 0.000 0.953 84 F CB 2.276 41.443 39.000 0.279 0.000 1.322 84 F HN 0.364 nan 8.300 nan 0.000 0.479 85 S N 1.469 117.628 115.700 0.765 0.000 2.707 85 S HA 0.626 5.099 4.470 0.005 0.000 0.303 85 S C -1.658 173.165 174.600 0.370 0.000 1.132 85 S CA -0.227 58.359 58.200 0.645 0.000 1.046 85 S CB 0.508 63.963 63.200 0.426 0.000 1.004 85 S HN 0.730 nan 8.310 nan 0.000 0.483 86 D N 2.357 122.924 120.400 0.278 0.000 2.807 86 D HA 0.110 4.753 4.640 0.005 0.000 0.279 86 D C 0.112 176.432 176.300 0.033 0.000 1.247 86 D CA -0.465 53.614 54.000 0.131 0.000 0.749 86 D CB 0.448 41.482 40.800 0.389 0.000 1.264 86 D HN 0.509 nan 8.370 nan 0.000 0.421 87 W N 0.607 121.908 121.300 0.003 0.000 2.378 87 W HA 0.127 4.789 4.660 0.004 0.000 0.313 87 W C 0.682 177.311 176.519 0.182 0.000 1.197 87 W CA 0.768 58.057 57.345 -0.094 0.000 1.304 87 W CB 0.182 29.346 29.460 -0.493 0.000 1.148 87 W HN 0.169 nan 8.180 nan 0.000 0.494 88 L N 0.668 122.163 121.223 0.454 0.000 2.365 88 L HA 0.431 4.774 4.340 0.005 0.000 0.273 88 L C -0.909 176.104 176.870 0.237 0.000 1.000 88 L CA -1.001 54.048 54.840 0.349 0.000 0.819 88 L CB 2.053 44.243 42.059 0.220 0.000 1.284 88 L HN -0.312 nan 8.230 nan 0.000 0.418 89 L N 3.629 124.869 121.223 0.029 0.000 2.385 89 L HA 0.545 4.888 4.340 0.005 0.000 0.273 89 L C -1.172 175.563 176.870 -0.226 0.000 0.990 89 L CA -0.517 54.165 54.840 -0.262 0.000 0.821 89 L CB 1.908 43.525 42.059 -0.737 0.000 1.279 89 L HN 0.452 nan 8.230 nan 0.000 0.412 90 L N 4.683 125.781 121.223 -0.208 0.000 2.261 90 L HA 0.468 4.811 4.340 0.005 0.000 0.289 90 L C -0.461 176.263 176.870 -0.243 0.000 1.059 90 L CA 0.434 55.187 54.840 -0.145 0.000 0.816 90 L CB 0.599 42.647 42.059 -0.019 0.000 1.191 90 L HN 0.714 nan 8.230 nan 0.000 0.431 91 Q N 4.109 123.690 119.800 -0.365 0.000 2.256 91 Q HA 0.788 5.131 4.340 0.005 0.000 0.257 91 Q C -0.795 174.924 176.000 -0.468 0.000 0.936 91 Q CA -0.693 54.804 55.803 -0.509 0.000 0.903 91 Q CB 1.893 30.038 28.738 -0.989 0.000 1.263 91 Q HN 0.830 nan 8.270 nan 0.000 0.440 92 A N 1.019 123.723 122.820 -0.193 0.000 2.365 92 A HA 0.464 4.787 4.320 0.005 0.000 0.318 92 A C 0.767 178.543 177.584 0.321 0.000 1.091 92 A CA -0.481 51.554 52.037 -0.004 0.000 0.763 92 A CB 1.283 20.282 19.000 -0.001 0.000 1.248 92 A HN 0.864 nan 8.150 nan 0.000 0.442 93 S N 1.505 117.497 115.700 0.487 0.000 2.354 93 S HA 0.185 4.658 4.470 0.005 0.000 0.219 93 S C 0.962 175.696 174.600 0.223 0.000 1.035 93 S CA 1.326 59.794 58.200 0.448 0.000 1.037 93 S CB -0.408 63.028 63.200 0.393 0.000 0.956 93 S HN 2.121 nan 8.310 nan 0.000 0.428 94 A N 0.067 122.986 122.820 0.165 0.000 2.454 94 A HA 0.701 5.024 4.320 0.005 0.000 0.302 94 A C 0.290 177.929 177.584 0.091 0.000 1.079 94 A CA -0.670 51.433 52.037 0.110 0.000 0.731 94 A CB 1.218 20.268 19.000 0.084 0.000 1.299 94 A HN 0.303 nan 8.150 nan 0.000 0.413 95 E N -0.198 120.052 120.200 0.084 0.000 2.340 95 E HA 0.162 4.515 4.350 0.005 0.000 0.194 95 E C -0.463 176.177 176.600 0.067 0.000 0.996 95 E CA 0.639 57.084 56.400 0.076 0.000 0.869 95 E CB 0.563 30.313 29.700 0.084 0.000 0.835 95 E HN 0.412 nan 8.360 nan 0.000 0.493 96 V N 1.675 121.626 119.914 0.062 0.000 2.588 96 V HA 0.360 4.483 4.120 0.005 0.000 0.304 96 V C -0.284 175.838 176.094 0.047 0.000 1.042 96 V CA -0.863 61.469 62.300 0.053 0.000 0.877 96 V CB 1.947 33.799 31.823 0.049 0.000 0.996 96 V HN -0.178 nan 8.190 nan 0.000 0.425 97 V N 3.765 123.704 119.914 0.041 0.000 3.007 97 V HA 0.551 4.674 4.120 0.005 0.000 0.311 97 V C -0.355 175.756 176.094 0.029 0.000 1.120 97 V CA -0.861 61.460 62.300 0.035 0.000 0.980 97 V CB 2.483 34.324 31.823 0.030 0.000 1.033 97 V HN 0.737 nan 8.190 nan 0.000 0.429 98 M N 1.972 121.587 119.600 0.025 0.000 2.146 98 M HA 0.326 4.809 4.480 0.005 0.000 0.357 98 M C 0.319 176.629 176.300 0.017 0.000 1.261 98 M CA 0.011 55.323 55.300 0.021 0.000 1.106 98 M CB 0.459 33.071 32.600 0.020 0.000 1.612 98 M HN 0.854 nan 8.290 nan 0.000 0.470 99 E N 1.274 121.484 120.200 0.016 0.000 2.900 99 E HA 0.017 4.370 4.350 0.005 0.000 0.259 99 E C 1.032 177.637 176.600 0.009 0.000 0.918 99 E CA 1.362 57.769 56.400 0.012 0.000 0.960 99 E CB 0.295 30.002 29.700 0.012 0.000 0.908 99 E HN 0.950 nan 8.360 nan 0.000 0.511 100 G N 3.312 112.114 108.800 0.004 0.000 2.254 100 G HA2 -0.217 3.746 3.960 0.005 0.000 0.225 100 G HA3 -0.217 3.746 3.960 0.005 0.000 0.225 100 G C 0.274 175.174 174.900 -0.001 0.000 1.003 100 G CA -0.011 45.089 45.100 0.001 0.000 0.622 100 G HN 0.511 nan 8.290 nan 0.000 0.507 101 Q N 1.328 121.130 119.800 0.003 0.000 2.500 101 Q HA 0.460 4.803 4.340 0.005 0.000 0.215 101 Q C -2.118 173.875 176.000 -0.013 0.000 1.062 101 Q CA -1.218 54.590 55.803 0.008 0.000 0.996 101 Q CB 0.540 29.290 28.738 0.021 0.000 1.239 101 Q HN 0.412 nan 8.270 nan 0.000 0.578 102 P HA 0.338 nan 4.420 nan 0.000 0.284 102 P C -1.119 176.127 177.300 -0.091 0.000 1.258 102 P CA -0.526 62.535 63.100 -0.066 0.000 0.824 102 P CB 1.091 32.837 31.700 0.077 0.000 1.038 103 L N 3.105 124.123 121.223 -0.341 0.000 2.439 103 L HA 0.558 4.901 4.340 0.005 0.000 0.270 103 L C -1.688 174.901 176.870 -0.469 0.000 0.972 103 L CA -0.422 54.274 54.840 -0.239 0.000 0.836 103 L CB 1.037 42.993 42.059 -0.172 0.000 1.255 103 L HN 0.137 nan 8.230 nan 0.000 0.404 104 F N 5.498 125.451 119.950 0.004 0.000 2.518 104 F HA 0.642 5.172 4.527 0.005 0.000 0.323 104 F C -0.487 175.288 175.800 -0.042 0.000 1.129 104 F CA -0.623 57.385 58.000 0.013 0.000 0.920 104 F CB 1.587 40.676 39.000 0.148 0.000 1.160 104 F HN 0.169 nan 8.300 nan 0.000 0.440 105 L N 3.422 124.613 121.223 -0.054 0.000 2.330 105 L HA 0.720 5.063 4.340 0.005 0.000 0.271 105 L C -0.398 176.348 176.870 -0.207 0.000 1.013 105 L CA -0.984 53.736 54.840 -0.200 0.000 0.816 105 L CB 2.508 44.380 42.059 -0.312 0.000 1.287 105 L HN 0.611 nan 8.230 nan 0.000 0.435 106 R N 1.167 121.510 120.500 -0.262 0.000 2.533 106 R HA 0.334 4.677 4.340 0.005 0.000 0.288 106 R C -1.581 174.676 176.300 -0.071 0.000 1.039 106 R CA -0.513 55.465 56.100 -0.203 0.000 0.909 106 R CB 1.928 31.890 30.300 -0.563 0.000 1.195 106 R HN 0.740 nan 8.270 nan 0.000 0.438 107 c N 4.915 123.577 118.600 0.104 0.000 2.289 107 c HA 0.319 4.892 4.570 0.005 0.000 0.340 107 c C -0.255 173.838 174.090 0.006 0.000 1.152 107 c CA -0.225 56.105 56.329 0.001 0.000 1.650 107 c CB -1.234 41.177 42.510 -0.165 0.000 2.203 107 c HN 0.756 nan 8.230 nan 0.000 0.511 108 H N 3.196 122.177 119.070 -0.150 0.000 2.552 108 H HA 0.532 5.092 4.556 0.005 0.000 0.311 108 H C 0.597 175.955 175.328 0.050 0.000 1.071 108 H CA 0.875 56.845 56.048 -0.130 0.000 1.307 108 H CB 1.080 30.661 29.762 -0.302 0.000 1.416 108 H HN 0.815 nan 8.280 nan 0.000 0.464 109 G N 3.736 112.380 108.800 -0.260 0.000 2.562 109 G HA2 0.069 4.032 3.960 0.005 0.000 0.275 109 G HA3 0.069 4.032 3.960 0.005 0.000 0.275 109 G C -0.774 174.079 174.900 -0.079 0.000 1.196 109 G CA -0.826 44.236 45.100 -0.063 0.000 0.908 109 G HN 0.644 nan 8.290 nan 0.000 0.524 110 W N 0.679 121.899 121.300 -0.134 0.000 2.237 110 W HA 0.350 5.012 4.660 0.004 0.000 0.335 110 W C 0.707 176.796 176.519 -0.717 0.000 1.230 110 W CA -0.711 56.295 57.345 -0.565 0.000 1.253 110 W CB 0.294 29.289 29.460 -0.776 0.000 1.129 110 W HN 0.735 nan 8.180 nan 0.000 0.590 111 R N 3.568 123.211 120.500 -1.429 0.000 3.722 111 R HA -0.342 4.001 4.340 0.005 0.000 0.284 111 R C 0.732 176.615 176.300 -0.695 0.000 1.165 111 R CA 1.112 56.548 56.100 -1.107 0.000 0.779 111 R CB -1.705 27.805 30.300 -1.316 0.000 1.179 111 R HN 0.672 nan 8.270 nan 0.000 0.491 112 N N -0.933 117.492 118.700 -0.458 0.000 2.708 112 N HA -0.216 4.527 4.740 0.005 0.000 0.249 112 N C 0.027 175.472 175.510 -0.108 0.000 1.097 112 N CA 1.468 54.390 53.050 -0.212 0.000 0.710 112 N CB -0.491 37.939 38.487 -0.095 0.000 1.032 112 N HN 0.381 nan 8.380 nan 0.000 0.551 113 W N 0.498 121.695 121.300 -0.173 0.000 1.624 113 W HA 0.240 4.904 4.660 0.006 0.000 0.380 113 W C 0.935 177.316 176.519 -0.230 0.000 1.766 113 W CA 0.242 57.459 57.345 -0.213 0.000 1.952 113 W CB -0.215 29.067 29.460 -0.297 0.000 1.468 113 W HN 0.047 nan 8.180 nan 0.000 0.784 114 D N 0.106 120.493 120.400 -0.022 0.000 2.278 114 D HA 0.346 4.990 4.640 0.005 0.000 0.245 114 D C -0.822 175.268 176.300 -0.350 0.000 1.052 114 D CA -0.283 53.580 54.000 -0.229 0.000 0.834 114 D CB 2.207 42.842 40.800 -0.275 0.000 1.194 114 D HN -0.206 nan 8.370 nan 0.000 0.481 115 V N 2.860 122.530 119.914 -0.407 0.000 2.581 115 V HA 0.458 4.581 4.120 0.005 0.000 0.303 115 V C -0.665 175.088 176.094 -0.567 0.000 1.041 115 V CA -0.681 61.429 62.300 -0.317 0.000 0.907 115 V CB 1.156 32.907 31.823 -0.119 0.000 0.994 115 V HN 0.438 nan 8.190 nan 0.000 0.442 116 Y N 0.591 120.815 120.300 -0.126 0.000 2.630 116 Y HA 0.497 5.050 4.550 0.005 0.000 0.337 116 Y C 0.689 176.495 175.900 -0.157 0.000 1.051 116 Y CA -1.390 56.550 58.100 -0.266 0.000 1.121 116 Y CB 1.298 39.482 38.460 -0.460 0.000 1.299 116 Y HN 0.528 nan 8.280 nan 0.000 0.498 117 K N 0.359 120.759 120.400 0.001 0.000 3.278 117 K HA -0.153 4.170 4.320 0.005 0.000 0.270 117 K C -1.158 175.550 176.600 0.181 0.000 0.955 117 K CA 0.057 56.447 56.287 0.171 0.000 0.723 117 K CB -1.251 31.395 32.500 0.244 0.000 1.382 117 K HN 0.299 nan 8.250 nan 0.000 0.461 118 V N 1.572 121.519 119.914 0.055 0.000 2.649 118 V HA 0.377 4.500 4.120 0.005 0.000 0.292 118 V C 0.546 176.748 176.094 0.180 0.000 1.055 118 V CA 0.011 62.353 62.300 0.070 0.000 1.023 118 V CB 1.124 32.944 31.823 -0.005 0.000 0.992 118 V HN 0.211 nan 8.190 nan 0.000 0.480 119 I N 4.702 125.370 120.570 0.163 0.000 2.571 119 I HA 0.394 4.567 4.170 0.005 0.000 0.289 119 I C -1.287 174.928 176.117 0.164 0.000 1.115 119 I CA -0.518 60.932 61.300 0.251 0.000 1.045 119 I CB 1.898 40.105 38.000 0.344 0.000 1.238 119 I HN 0.417 nan 8.210 nan 0.000 0.424 120 Y N 4.672 125.110 120.300 0.231 0.000 2.376 120 Y HA 0.568 5.121 4.550 0.005 0.000 0.325 120 Y C -0.745 175.230 175.900 0.125 0.000 1.199 120 Y CA -0.215 58.022 58.100 0.229 0.000 1.206 120 Y CB 1.217 39.797 38.460 0.200 0.000 1.229 120 Y HN 0.301 nan 8.280 nan 0.000 0.480 121 Y N 1.149 121.376 120.300 -0.121 0.000 2.406 121 Y HA 0.405 4.958 4.550 0.005 0.000 0.340 121 Y C -0.405 175.307 175.900 -0.315 0.000 0.975 121 Y CA -1.707 56.173 58.100 -0.367 0.000 1.056 121 Y CB 2.050 39.898 38.460 -1.021 0.000 1.210 121 Y HN 0.353 nan 8.280 nan 0.000 0.448 122 K N 3.152 123.453 120.400 -0.166 0.000 2.450 122 K HA 0.284 4.607 4.320 0.005 0.000 0.257 122 K C -1.049 175.417 176.600 -0.224 0.000 0.953 122 K CA -0.347 55.678 56.287 -0.436 0.000 0.844 122 K CB 0.697 32.805 32.500 -0.654 0.000 1.103 122 K HN 0.787 nan 8.250 nan 0.000 0.429 123 D N 3.647 123.955 120.400 -0.153 0.000 2.699 123 D HA -0.176 4.467 4.640 0.005 0.000 0.239 123 D C 0.657 176.978 176.300 0.035 0.000 1.136 123 D CA 1.683 55.659 54.000 -0.040 0.000 0.668 123 D CB -1.029 39.730 40.800 -0.067 0.000 1.060 123 D HN 1.128 nan 8.370 nan 0.000 0.429 124 G N -0.665 108.210 108.800 0.125 0.000 2.189 124 G HA2 -0.346 3.618 3.960 0.005 0.000 0.267 124 G HA3 -0.346 3.618 3.960 0.005 0.000 0.267 124 G C 0.160 175.173 174.900 0.188 0.000 0.975 124 G CA 0.731 45.958 45.100 0.211 0.000 0.644 124 G HN 0.439 nan 8.290 nan 0.000 0.537 125 E N 0.518 120.758 120.200 0.066 0.000 2.231 125 E HA 0.618 4.972 4.350 0.005 0.000 0.277 125 E C 0.639 177.124 176.600 -0.192 0.000 0.999 125 E CA 0.148 56.532 56.400 -0.026 0.000 0.827 125 E CB 1.535 31.202 29.700 -0.055 0.000 1.101 125 E HN 0.660 nan 8.360 nan 0.000 0.393 126 A N 2.660 125.288 122.820 -0.319 0.000 2.462 126 A HA 0.171 4.494 4.320 0.005 0.000 0.243 126 A C 0.448 177.836 177.584 -0.326 0.000 1.076 126 A CA -0.049 51.612 52.037 -0.626 0.000 0.773 126 A CB 0.278 19.018 19.000 -0.434 0.000 1.010 126 A HN 0.539 nan 8.150 nan 0.000 0.493 127 L N 0.805 121.869 121.223 -0.265 0.000 2.666 127 L HA 0.414 4.757 4.340 0.005 0.000 0.184 127 L C 0.399 177.278 176.870 0.016 0.000 1.092 127 L CA 1.360 56.162 54.840 -0.064 0.000 0.857 127 L CB -0.023 42.056 42.059 0.032 0.000 1.281 127 L HN 0.610 nan 8.230 nan 0.000 0.489 128 K N -1.136 119.339 120.400 0.124 0.000 2.444 128 K HA 0.450 4.773 4.320 0.005 0.000 0.252 128 K C -1.867 174.872 176.600 0.231 0.000 0.993 128 K CA -0.539 55.847 56.287 0.165 0.000 0.847 128 K CB 2.386 35.083 32.500 0.329 0.000 1.340 128 K HN -0.038 nan 8.250 nan 0.000 0.446 129 Y N -0.195 120.025 120.300 -0.134 0.000 2.482 129 Y HA 0.518 5.071 4.550 0.005 0.000 0.334 129 Y C -2.187 173.524 175.900 -0.315 0.000 1.091 129 Y CA -0.683 57.373 58.100 -0.073 0.000 1.027 129 Y CB 1.288 39.705 38.460 -0.072 0.000 1.306 129 Y HN 0.681 nan 8.280 nan 0.000 0.446 130 W N 4.303 125.038 121.300 -0.942 0.000 3.042 130 W HA 0.435 5.097 4.660 0.005 0.000 0.342 130 W C -0.753 175.374 176.519 -0.652 0.000 1.240 130 W CA -0.728 56.215 57.345 -0.670 0.000 1.166 130 W CB 0.409 29.767 29.460 -0.169 0.000 1.469 130 W HN 0.579 nan 8.180 nan 0.000 0.579 131 Y N 0.671 120.946 120.300 -0.042 0.000 2.380 131 Y HA 0.237 4.790 4.550 0.004 0.000 0.255 131 Y C 0.921 176.946 175.900 0.209 0.000 1.051 131 Y CA 1.236 59.397 58.100 0.101 0.000 1.097 131 Y CB -0.291 38.268 38.460 0.166 0.000 1.034 131 Y HN 0.168 nan 8.280 nan 0.000 0.479 132 E N 3.075 123.488 120.200 0.356 0.000 2.366 132 E HA -0.025 4.328 4.350 0.005 0.000 0.266 132 E C -0.085 176.528 176.600 0.021 0.000 1.015 132 E CA -0.117 56.353 56.400 0.117 0.000 0.906 132 E CB 0.084 29.916 29.700 0.220 0.000 0.979 132 E HN 0.478 nan 8.360 nan 0.000 0.443 133 N N 3.032 121.662 118.700 -0.118 0.000 2.235 133 N HA -0.083 4.660 4.740 0.005 0.000 0.231 133 N C -0.145 175.280 175.510 -0.141 0.000 1.330 133 N CA 0.390 53.389 53.050 -0.084 0.000 0.898 133 N CB 0.691 39.121 38.487 -0.096 0.000 1.151 133 N HN 0.528 nan 8.380 nan 0.000 0.472 134 H N -1.727 117.141 119.070 -0.337 0.000 3.220 134 H HA 0.468 5.026 4.556 0.005 0.000 0.299 134 H C -1.292 173.935 175.328 -0.168 0.000 1.604 134 H CA -0.752 55.006 56.048 -0.484 0.000 1.260 134 H CB 1.018 29.999 29.762 -1.303 0.000 1.846 134 H HN 0.593 nan 8.280 nan 0.000 0.632 135 N N 1.401 119.544 118.700 -0.928 0.000 2.762 135 N HA 0.157 4.900 4.740 0.005 0.000 0.252 135 N C -0.763 174.532 175.510 -0.357 0.000 1.269 135 N CA -0.395 52.379 53.050 -0.461 0.000 0.799 135 N CB 1.054 39.331 38.487 -0.349 0.000 1.173 135 N HN 0.598 nan 8.380 nan 0.000 0.516 136 I N 1.340 121.705 120.570 -0.341 0.000 3.136 136 I HA -0.160 4.013 4.170 0.005 0.000 0.298 136 I C 0.169 176.165 176.117 -0.201 0.000 1.232 136 I CA 0.944 62.078 61.300 -0.278 0.000 1.379 136 I CB 0.072 37.678 38.000 -0.656 0.000 1.411 136 I HN 0.242 nan 8.210 nan 0.000 0.532 137 S N 7.405 123.045 115.700 -0.100 0.000 2.593 137 S HA 0.730 5.203 4.470 0.005 0.000 0.297 137 S C -0.576 173.845 174.600 -0.299 0.000 1.112 137 S CA -0.738 57.323 58.200 -0.231 0.000 1.043 137 S CB 1.295 64.451 63.200 -0.072 0.000 1.054 137 S HN 0.584 nan 8.310 nan 0.000 0.516 138 I N 3.257 123.503 120.570 -0.540 0.000 2.534 138 I HA 0.216 4.389 4.170 0.005 0.000 0.286 138 I C 1.104 176.981 176.117 -0.400 0.000 1.094 138 I CA -0.551 60.534 61.300 -0.359 0.000 1.055 138 I CB 2.385 40.230 38.000 -0.259 0.000 1.225 138 I HN 0.914 nan 8.210 nan 0.000 0.435 139 T N 1.999 116.420 114.554 -0.221 0.000 2.673 139 T HA -0.005 4.348 4.350 0.005 0.000 0.248 139 T C 0.932 175.577 174.700 -0.092 0.000 1.080 139 T CA 0.528 62.546 62.100 -0.138 0.000 1.203 139 T CB -0.165 68.668 68.868 -0.059 0.000 0.893 139 T HN 0.450 nan 8.240 nan 0.000 0.404 140 N N 2.659 121.324 118.700 -0.059 0.000 2.411 140 N HA 0.404 5.147 4.740 0.005 0.000 0.259 140 N C -1.019 174.466 175.510 -0.041 0.000 1.103 140 N CA -0.149 52.880 53.050 -0.035 0.000 0.954 140 N CB 0.972 39.447 38.487 -0.020 0.000 1.085 140 N HN 0.670 nan 8.380 nan 0.000 0.485 141 A N 3.417 126.217 122.820 -0.033 0.000 2.274 141 A HA 0.492 4.815 4.320 0.005 0.000 0.309 141 A C 0.232 177.812 177.584 -0.006 0.000 1.226 141 A CA -0.474 51.547 52.037 -0.026 0.000 0.853 141 A CB 0.418 19.402 19.000 -0.027 0.000 1.146 141 A HN 0.629 nan 8.150 nan 0.000 0.518 142 T N 1.499 116.054 114.554 0.000 0.000 2.918 142 T HA 0.256 4.609 4.350 0.005 0.000 0.283 142 T C 1.366 176.077 174.700 0.018 0.000 1.001 142 T CA -0.224 61.881 62.100 0.008 0.000 1.041 142 T CB 1.704 70.577 68.868 0.009 0.000 1.028 142 T HN 0.602 nan 8.240 nan 0.000 0.511 143 V N 1.189 121.114 119.914 0.018 0.000 2.809 143 V HA -0.068 4.055 4.120 0.005 0.000 0.256 143 V C 1.855 177.966 176.094 0.028 0.000 1.080 143 V CA 1.736 64.050 62.300 0.024 0.000 1.102 143 V CB -0.571 31.263 31.823 0.019 0.000 0.705 143 V HN 0.851 nan 8.190 nan 0.000 0.475 144 E N -0.253 119.961 120.200 0.024 0.000 2.418 144 E HA -0.136 4.217 4.350 0.005 0.000 0.197 144 E C 1.644 178.266 176.600 0.037 0.000 1.026 144 E CA 0.919 57.333 56.400 0.023 0.000 0.862 144 E CB -0.125 29.584 29.700 0.014 0.000 0.799 144 E HN 0.604 nan 8.360 nan 0.000 0.518 145 D N 0.380 120.813 120.400 0.055 0.000 2.312 145 D HA -0.013 4.631 4.640 0.005 0.000 0.211 145 D C 0.013 176.410 176.300 0.162 0.000 0.964 145 D CA 0.444 54.507 54.000 0.105 0.000 0.877 145 D CB 0.101 40.951 40.800 0.083 0.000 0.924 145 D HN 0.006 nan 8.370 nan 0.000 0.515 146 S N 0.159 115.922 115.700 0.106 0.000 2.516 146 S HA 0.456 4.930 4.470 0.005 0.000 0.282 146 S C 0.672 175.325 174.600 0.088 0.000 1.286 146 S CA -0.138 58.131 58.200 0.116 0.000 1.066 146 S CB 1.537 64.779 63.200 0.071 0.000 0.884 146 S HN 0.375 nan 8.310 nan 0.000 0.491 147 G N 1.352 110.226 108.800 0.123 0.000 2.364 147 G HA2 0.490 4.453 3.960 0.005 0.000 0.286 147 G HA3 0.490 4.453 3.960 0.005 0.000 0.286 147 G C -0.960 173.962 174.900 0.036 0.000 1.241 147 G CA -0.221 44.877 45.100 -0.004 0.000 0.887 147 G HN 0.747 nan 8.290 nan 0.000 0.484 148 T N -0.962 113.546 114.554 -0.076 0.000 2.809 148 T HA 0.710 5.063 4.350 0.005 0.000 0.296 148 T C -1.119 173.584 174.700 0.005 0.000 1.015 148 T CA -0.478 61.653 62.100 0.052 0.000 0.954 148 T CB 0.426 69.338 68.868 0.075 0.000 0.950 148 T HN 0.421 nan 8.240 nan 0.000 0.450 149 Y N 3.080 123.450 120.300 0.116 0.000 2.488 149 Y HA 0.716 5.269 4.550 0.005 0.000 0.325 149 Y C -0.071 175.956 175.900 0.212 0.000 1.204 149 Y CA -0.845 57.329 58.100 0.123 0.000 1.229 149 Y CB 1.225 39.749 38.460 0.106 0.000 1.274 149 Y HN 0.864 nan 8.280 nan 0.000 0.493 150 Y N -1.391 119.092 120.300 0.304 0.000 2.662 150 Y HA 0.591 5.143 4.550 0.005 0.000 0.334 150 Y C -1.438 174.564 175.900 0.171 0.000 1.185 150 Y CA -2.306 55.886 58.100 0.155 0.000 1.074 150 Y CB 0.302 38.785 38.460 0.039 0.000 1.330 150 Y HN 0.862 nan 8.280 nan 0.000 0.458 151 c N 0.697 119.480 118.600 0.304 0.000 2.779 151 c HA 1.024 5.597 4.570 0.005 0.000 0.314 151 c C -0.224 173.965 174.090 0.165 0.000 1.231 151 c CA -0.094 56.298 56.329 0.105 0.000 1.652 151 c CB 1.318 43.704 42.510 -0.206 0.000 2.198 151 c HN 1.389 nan 8.230 nan 0.000 0.483 152 T N -0.505 114.126 114.554 0.128 0.000 2.900 152 T HA 0.912 5.265 4.350 0.005 0.000 0.295 152 T C -0.231 174.545 174.700 0.125 0.000 1.044 152 T CA 0.308 62.495 62.100 0.144 0.000 0.995 152 T CB 1.491 70.463 68.868 0.172 0.000 1.072 152 T HN 2.352 nan 8.240 nan 0.000 0.473 153 G N 0.857 109.738 108.800 0.135 0.000 2.559 153 G HA2 0.535 4.498 3.960 0.005 0.000 0.291 153 G HA3 0.535 4.498 3.960 0.005 0.000 0.291 153 G C -1.957 173.041 174.900 0.163 0.000 1.424 153 G CA -1.050 44.127 45.100 0.128 0.000 0.786 153 G HN 0.828 nan 8.290 nan 0.000 0.485 154 K N 0.557 121.048 120.400 0.151 0.000 2.293 154 K HA 0.618 4.941 4.320 0.005 0.000 0.267 154 K C -0.893 175.839 176.600 0.219 0.000 1.010 154 K CA -0.489 55.901 56.287 0.172 0.000 0.875 154 K CB 1.523 34.098 32.500 0.126 0.000 1.106 154 K HN 0.237 nan 8.250 nan 0.000 0.450 155 V N 6.114 126.224 119.914 0.326 0.000 2.398 155 V HA 0.266 4.389 4.120 0.005 0.000 0.286 155 V C 0.086 176.353 176.094 0.288 0.000 1.026 155 V CA -0.403 62.028 62.300 0.219 0.000 0.868 155 V CB 0.228 32.191 31.823 0.234 0.000 0.982 155 V HN 1.136 nan 8.190 nan 0.000 0.443 156 W N 1.898 123.231 121.300 0.055 0.000 2.081 156 W HA -0.315 4.348 4.660 0.004 0.000 0.296 156 W C 1.388 177.918 176.519 0.018 0.000 1.868 156 W CA 1.423 58.752 57.345 -0.026 0.000 2.096 156 W CB -0.811 28.604 29.460 -0.076 0.000 0.942 156 W HN 0.476 nan 8.180 nan 0.000 0.449 157 Q N -0.495 119.497 119.800 0.319 0.000 2.023 157 Q HA 0.431 4.774 4.340 0.005 0.000 0.221 157 Q C -0.596 175.438 176.000 0.056 0.000 0.806 157 Q CA 0.275 56.161 55.803 0.139 0.000 1.052 157 Q CB 0.793 29.582 28.738 0.084 0.000 1.229 157 Q HN 0.272 nan 8.270 nan 0.000 0.440 158 L N 0.530 121.790 121.223 0.061 0.000 2.371 158 L HA 0.520 4.863 4.340 0.005 0.000 0.262 158 L C -0.465 176.162 176.870 -0.405 0.000 1.006 158 L CA -0.797 53.911 54.840 -0.221 0.000 0.818 158 L CB 2.225 44.051 42.059 -0.387 0.000 1.354 158 L HN -0.057 nan 8.230 nan 0.000 0.415 159 D N 1.073 121.155 120.400 -0.530 0.000 2.264 159 D HA 0.470 5.114 4.640 0.005 0.000 0.249 159 D C -1.255 174.590 176.300 -0.758 0.000 1.070 159 D CA 0.259 54.019 54.000 -0.399 0.000 0.912 159 D CB 1.617 42.294 40.800 -0.204 0.000 1.193 159 D HN 0.201 nan 8.370 nan 0.000 0.427 160 Y N -0.314 119.949 120.300 -0.062 0.000 2.534 160 Y HA 0.240 4.793 4.550 0.004 0.000 0.345 160 Y C 0.139 176.035 175.900 -0.007 0.000 1.031 160 Y CA -1.010 57.048 58.100 -0.070 0.000 1.022 160 Y CB 1.946 40.374 38.460 -0.053 0.000 1.292 160 Y HN 0.232 nan 8.280 nan 0.000 0.459 161 E N 1.436 121.720 120.200 0.140 0.000 2.191 161 E HA 0.621 4.974 4.350 0.005 0.000 0.274 161 E C -0.856 175.797 176.600 0.089 0.000 0.948 161 E CA -0.707 55.723 56.400 0.049 0.000 0.802 161 E CB 1.224 30.866 29.700 -0.097 0.000 1.137 161 E HN 0.645 nan 8.360 nan 0.000 0.397 162 S N 3.094 118.844 115.700 0.083 0.000 2.687 162 S HA 0.336 4.809 4.470 0.005 0.000 0.283 162 S C 0.077 174.691 174.600 0.024 0.000 1.170 162 S CA -1.018 57.234 58.200 0.086 0.000 1.008 162 S CB 1.312 64.576 63.200 0.106 0.000 1.026 162 S HN 0.514 nan 8.310 nan 0.000 0.541 163 E N 2.279 122.485 120.200 0.011 0.000 2.418 163 E HA 0.231 4.584 4.350 0.005 0.000 0.261 163 E C -2.109 174.509 176.600 0.029 0.000 1.070 163 E CA -1.447 54.950 56.400 -0.006 0.000 0.931 163 E CB 0.147 29.827 29.700 -0.033 0.000 0.954 163 E HN 0.527 nan 8.360 nan 0.000 0.439 164 P HA 0.208 nan 4.420 nan 0.000 0.284 164 P C -0.811 176.562 177.300 0.123 0.000 1.253 164 P CA -0.553 62.624 63.100 0.128 0.000 0.800 164 P CB 0.891 32.643 31.700 0.086 0.000 0.961 165 L N 3.332 124.659 121.223 0.174 0.000 2.385 165 L HA 0.508 4.851 4.340 0.005 0.000 0.273 165 L C -0.601 176.382 176.870 0.188 0.000 0.990 165 L CA -0.808 54.121 54.840 0.149 0.000 0.821 165 L CB 1.211 43.339 42.059 0.115 0.000 1.279 165 L HN 0.225 nan 8.230 nan 0.000 0.412 166 N N 4.774 123.560 118.700 0.143 0.000 2.524 166 N HA 0.593 5.336 4.740 0.005 0.000 0.283 166 N C -1.046 174.554 175.510 0.151 0.000 1.142 166 N CA -0.008 53.128 53.050 0.143 0.000 0.984 166 N CB 1.430 39.976 38.487 0.098 0.000 1.155 166 N HN 0.579 nan 8.380 nan 0.000 0.467 167 I N 0.731 121.404 120.570 0.172 0.000 2.610 167 I HA 0.176 4.349 4.170 0.005 0.000 0.289 167 I C -0.743 175.448 176.117 0.124 0.000 1.163 167 I CA -0.480 60.910 61.300 0.150 0.000 1.044 167 I CB 2.326 40.438 38.000 0.187 0.000 1.251 167 I HN 0.188 nan 8.210 nan 0.000 0.424 168 T N 5.130 119.737 114.554 0.087 0.000 2.809 168 T HA 0.414 4.767 4.350 0.005 0.000 0.284 168 T C -0.491 174.243 174.700 0.057 0.000 0.992 168 T CA -0.458 61.683 62.100 0.069 0.000 0.957 168 T CB 2.036 70.938 68.868 0.056 0.000 0.942 168 T HN 0.143 nan 8.240 nan 0.000 0.439 169 V N 5.992 125.938 119.914 0.053 0.000 2.333 169 V HA 0.463 4.586 4.120 0.005 0.000 0.274 169 V C 0.379 176.493 176.094 0.033 0.000 1.028 169 V CA -0.744 61.580 62.300 0.041 0.000 0.851 169 V CB 0.341 32.187 31.823 0.039 0.000 1.000 169 V HN 0.783 nan 8.190 nan 0.000 0.456 170 I N 3.719 124.306 120.570 0.029 0.000 2.918 170 I HA 0.724 4.897 4.170 0.005 0.000 0.316 170 I C -0.008 176.122 176.117 0.021 0.000 1.001 170 I CA -0.732 60.582 61.300 0.025 0.000 1.142 170 I CB 1.551 39.566 38.000 0.024 0.000 1.356 170 I HN 0.603 nan 8.210 nan 0.000 0.524 171 K N 0.000 120.411 120.400 0.018 0.000 2.780 171 K HA 0.000 4.323 4.320 0.005 0.000 0.191 171 K CA 0.000 56.296 56.287 0.015 0.000 0.838 171 K CB 0.000 32.508 32.500 0.014 0.000 1.064 171 K HN 0.000 nan 8.250 nan 0.000 0.543