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 3a6p_1_H DATA FIRST_RESID 7 DATA SEQUENCE PQVQFKLVLV GDGGTGKTTF VKRHLTGEFE KKYVATLGVE VHPLVFHTNR DATA SEQUENCE GPIKFNVWDT AGQEKFGGLR DGYYIQAQCA IIMFDVTSRV TYKNVPNWHR DATA SEQUENCE DLVRVCENIP IVLCGNKVDI KDRKVKAKSI VFHRKKNLQY YDISAKSNYN DATA SEQUENCE FEKPFLWLAR KLIGDPNLEF 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.267 177.300 -0.055 0.000 1.155 7 P CA 0.000 63.066 63.100 -0.057 0.000 0.800 7 P CB 0.000 31.680 31.700 -0.033 0.000 0.726 8 Q N -0.056 119.702 119.800 -0.070 0.000 1.594 8 Q HA 0.163 4.504 4.340 0.002 0.000 0.145 8 Q C 1.061 176.993 176.000 -0.114 0.000 0.421 8 Q CA 0.401 56.161 55.803 -0.071 0.000 0.726 8 Q CB 0.101 28.808 28.738 -0.051 0.000 0.772 8 Q HN 0.169 nan 8.270 nan 0.000 0.187 9 V N -0.431 119.388 119.914 -0.160 0.000 2.255 9 V HA 0.060 4.181 4.120 0.002 0.000 0.243 9 V C 0.541 176.370 176.094 -0.442 0.000 1.038 9 V CA 1.511 63.622 62.300 -0.315 0.000 1.008 9 V CB -0.789 30.777 31.823 -0.429 0.000 0.645 9 V HN 0.807 nan 8.190 nan 0.000 0.449 10 Q N -0.309 119.233 119.800 -0.429 0.000 2.798 10 Q HA -0.149 4.192 4.340 0.002 0.000 0.167 10 Q C -1.597 174.106 176.000 -0.495 0.000 1.478 10 Q CA 0.102 55.710 55.803 -0.324 0.000 0.498 10 Q CB -1.086 27.550 28.738 -0.169 0.000 0.665 10 Q HN 0.642 nan 8.270 nan 0.000 0.319 11 F N 2.766 122.601 119.950 -0.192 0.000 2.577 11 F HA 0.535 5.063 4.527 0.002 0.000 0.318 11 F C 0.281 176.126 175.800 0.075 0.000 1.065 11 F CA -0.838 57.089 58.000 -0.122 0.000 0.929 11 F CB 1.635 40.471 39.000 -0.273 0.000 1.237 11 F HN 0.354 nan 8.300 nan 0.000 0.468 12 K N 2.688 123.293 120.400 0.341 0.000 2.253 12 K HA 0.548 4.869 4.320 0.002 0.000 0.277 12 K C -1.700 175.108 176.600 0.347 0.000 1.053 12 K CA -0.626 55.857 56.287 0.327 0.000 0.892 12 K CB 0.963 33.553 32.500 0.150 0.000 1.102 12 K HN 0.599 nan 8.250 nan 0.000 0.469 13 L N 5.331 126.837 121.223 0.470 0.000 2.322 13 L HA 0.435 4.776 4.340 0.002 0.000 0.281 13 L C -1.451 175.626 176.870 0.344 0.000 1.014 13 L CA -0.565 54.508 54.840 0.387 0.000 0.815 13 L CB 1.838 44.157 42.059 0.434 0.000 1.247 13 L HN 0.375 nan 8.230 nan 0.000 0.421 14 V N 6.077 126.107 119.914 0.194 0.000 2.417 14 V HA 0.501 4.622 4.120 0.002 0.000 0.291 14 V C -0.826 175.320 176.094 0.087 0.000 1.024 14 V CA -0.571 61.828 62.300 0.165 0.000 0.861 14 V CB 1.682 33.526 31.823 0.034 0.000 0.985 14 V HN 0.654 nan 8.190 nan 0.000 0.436 15 L N 7.973 129.268 121.223 0.120 0.000 2.342 15 L HA 0.789 5.130 4.340 0.002 0.000 0.276 15 L C -0.364 176.501 176.870 -0.009 0.000 0.997 15 L CA -0.096 54.778 54.840 0.057 0.000 0.838 15 L CB 1.555 43.686 42.059 0.119 0.000 1.224 15 L HN 0.542 nan 8.230 nan 0.000 0.416 16 V N 2.049 121.883 119.914 -0.133 0.000 3.155 16 V HA 1.149 5.270 4.120 0.002 0.000 0.313 16 V C 0.006 175.681 176.094 -0.698 0.000 1.162 16 V CA -0.044 62.040 62.300 -0.361 0.000 1.048 16 V CB 1.291 32.991 31.823 -0.206 0.000 1.092 16 V HN 1.225 nan 8.190 nan 0.000 0.447 17 G N 0.249 108.054 108.800 -1.658 0.000 2.361 17 G HA2 0.232 4.193 3.960 0.002 0.000 0.331 17 G HA3 0.232 4.193 3.960 0.002 0.000 0.331 17 G C -1.678 172.678 174.900 -0.906 0.000 1.324 17 G CA -0.481 43.706 45.100 -1.522 0.000 0.984 17 G HN 0.931 nan 8.290 nan 0.000 0.586 18 D N -0.109 120.248 120.400 -0.071 0.000 2.368 18 D HA 0.463 5.104 4.640 0.002 0.000 0.240 18 D C 1.212 177.567 176.300 0.091 0.000 1.169 18 D CA 1.065 55.208 54.000 0.238 0.000 0.906 18 D CB 0.738 41.717 40.800 0.298 0.000 1.187 18 D HN 0.803 nan 8.370 nan 0.000 0.435 19 G N -1.077 107.806 108.800 0.140 0.000 2.365 19 G HA2 0.403 4.364 3.960 0.002 0.000 0.249 19 G HA3 0.403 4.364 3.960 0.002 0.000 0.249 19 G C 0.978 175.816 174.900 -0.104 0.000 1.288 19 G CA 0.069 45.228 45.100 0.098 0.000 0.887 19 G HN 0.716 nan 8.290 nan 0.000 0.524 20 G N 1.292 109.944 108.800 -0.248 0.000 2.157 20 G HA2 -0.264 3.697 3.960 0.002 0.000 0.248 20 G HA3 -0.264 3.697 3.960 0.002 0.000 0.248 20 G C 1.217 175.977 174.900 -0.235 0.000 0.979 20 G CA 1.196 45.928 45.100 -0.613 0.000 0.650 20 G HN 1.690 nan 8.290 nan 0.000 0.529 21 T N -2.017 112.481 114.554 -0.093 0.000 3.088 21 T HA 0.428 4.779 4.350 0.002 0.000 0.259 21 T C 2.128 176.816 174.700 -0.020 0.000 1.122 21 T CA 1.480 63.553 62.100 -0.045 0.000 1.095 21 T CB 0.334 69.187 68.868 -0.025 0.000 0.930 21 T HN 2.208 nan 8.240 nan 0.000 0.508 22 G N 1.558 110.369 108.800 0.018 0.000 2.141 22 G HA2 -0.216 3.745 3.960 0.002 0.000 0.195 22 G HA3 -0.216 3.745 3.960 0.002 0.000 0.195 22 G C 0.614 175.594 174.900 0.134 0.000 1.012 22 G CA 0.166 45.315 45.100 0.081 0.000 0.696 22 G HN 0.517 nan 8.290 nan 0.000 0.508 23 K N -0.444 120.022 120.400 0.110 0.000 2.026 23 K HA -0.060 4.261 4.320 0.002 0.000 0.208 23 K C 2.493 179.223 176.600 0.217 0.000 1.048 23 K CA 1.866 58.252 56.287 0.165 0.000 0.929 23 K CB -0.279 32.273 32.500 0.086 0.000 0.713 23 K HN 0.331 nan 8.250 nan 0.000 0.439 24 T N 0.697 115.341 114.554 0.150 0.000 2.915 24 T HA -0.074 4.277 4.350 0.002 0.000 0.269 24 T C 1.885 176.652 174.700 0.110 0.000 1.071 24 T CA 1.495 63.670 62.100 0.125 0.000 1.132 24 T CB -0.196 68.718 68.868 0.076 0.000 0.878 24 T HN 0.259 nan 8.240 nan 0.000 0.479 25 T N 1.779 116.404 114.554 0.118 0.000 2.896 25 T HA 0.071 4.423 4.350 0.002 0.000 0.263 25 T C 1.508 176.337 174.700 0.216 0.000 1.050 25 T CA 0.337 62.482 62.100 0.074 0.000 1.140 25 T CB -0.430 68.414 68.868 -0.039 0.000 0.877 25 T HN 0.295 nan 8.240 nan 0.000 0.457 26 F N 2.520 122.564 119.950 0.157 0.000 2.087 26 F HA -0.192 4.336 4.527 0.002 0.000 0.299 26 F C 2.119 178.096 175.800 0.295 0.000 1.100 26 F CA 1.060 59.206 58.000 0.244 0.000 1.226 26 F CB -0.789 38.334 39.000 0.205 0.000 0.983 26 F HN -0.055 nan 8.300 nan 0.000 0.479 27 V N 0.122 120.076 119.914 0.067 0.000 2.302 27 V HA -0.243 3.878 4.120 0.002 0.000 0.243 27 V C 2.393 178.456 176.094 -0.053 0.000 1.036 27 V CA 2.016 64.295 62.300 -0.034 0.000 1.020 27 V CB -0.873 31.015 31.823 0.107 0.000 0.657 27 V HN 0.232 nan 8.190 nan 0.000 0.453 28 K N 0.024 120.399 120.400 -0.041 0.000 2.189 28 K HA -0.302 4.019 4.320 0.002 0.000 0.207 28 K C 2.316 178.889 176.600 -0.045 0.000 1.046 28 K CA 2.103 58.336 56.287 -0.090 0.000 0.928 28 K CB -0.137 32.323 32.500 -0.066 0.000 0.720 28 K HN 0.362 nan 8.250 nan 0.000 0.458 29 R N -0.727 119.790 120.500 0.029 0.000 2.055 29 R HA -0.120 4.222 4.340 0.002 0.000 0.228 29 R C 2.064 178.412 176.300 0.080 0.000 1.143 29 R CA 1.880 58.027 56.100 0.079 0.000 0.945 29 R CB -0.369 30.051 30.300 0.200 0.000 0.841 29 R HN 0.323 nan 8.270 nan 0.000 0.429 30 H N 0.070 119.155 119.070 0.026 0.000 2.357 30 H HA -0.200 4.356 4.556 0.002 0.000 0.296 30 H C 1.831 177.055 175.328 -0.174 0.000 1.108 30 H CA 2.057 58.036 56.048 -0.114 0.000 1.273 30 H CB 0.013 29.443 29.762 -0.554 0.000 1.367 30 H HN 0.136 nan 8.280 nan 0.000 0.498 31 L N 0.228 121.409 121.223 -0.070 0.000 1.993 31 L HA -0.128 4.213 4.340 0.002 0.000 0.206 31 L C 2.378 179.185 176.870 -0.105 0.000 1.074 31 L CA 2.610 57.371 54.840 -0.132 0.000 0.746 31 L CB -1.240 40.701 42.059 -0.196 0.000 0.896 31 L HN 0.520 nan 8.230 nan 0.000 0.435 32 T N -3.478 111.021 114.554 -0.091 0.000 2.939 32 T HA 0.187 4.538 4.350 0.002 0.000 0.254 32 T C 1.398 176.064 174.700 -0.058 0.000 1.041 32 T CA 0.878 62.933 62.100 -0.075 0.000 1.142 32 T CB 0.004 68.829 68.868 -0.072 0.000 0.874 32 T HN 0.608 nan 8.240 nan 0.000 0.452 33 G N 0.877 109.650 108.800 -0.045 0.000 2.143 33 G HA2 -0.115 3.847 3.960 0.002 0.000 0.175 33 G HA3 -0.115 3.847 3.960 0.002 0.000 0.175 33 G C -0.370 174.503 174.900 -0.045 0.000 1.004 33 G CA -0.158 44.909 45.100 -0.055 0.000 0.671 33 G HN 0.660 nan 8.290 nan 0.000 0.512 34 E N -0.807 119.385 120.200 -0.014 0.000 2.227 34 E HA 0.620 4.971 4.350 0.002 0.000 0.268 34 E C -1.009 175.643 176.600 0.088 0.000 0.907 34 E CA -1.067 55.347 56.400 0.022 0.000 0.786 34 E CB 1.911 31.611 29.700 -0.001 0.000 1.191 34 E HN 0.155 nan 8.360 nan 0.000 0.411 35 F N 2.013 121.946 119.950 -0.028 0.000 2.404 35 F HA 0.194 4.722 4.527 0.002 0.000 0.345 35 F C 0.107 175.912 175.800 0.007 0.000 1.110 35 F CA -0.495 57.504 58.000 -0.002 0.000 1.130 35 F CB 0.906 39.903 39.000 -0.004 0.000 1.129 35 F HN 0.317 nan 8.300 nan 0.000 0.500 36 E N 5.414 125.219 120.200 -0.657 0.000 2.174 36 E HA 0.235 4.586 4.350 0.002 0.000 0.282 36 E C -0.076 176.083 176.600 -0.735 0.000 0.992 36 E CA -0.268 55.826 56.400 -0.510 0.000 0.803 36 E CB 1.327 30.853 29.700 -0.290 0.000 1.090 36 E HN 0.689 nan 8.360 nan 0.000 0.396 37 K N 2.730 122.930 120.400 -0.334 0.000 2.128 37 K HA 0.082 4.403 4.320 0.002 0.000 0.202 37 K C -0.062 176.491 176.600 -0.078 0.000 1.050 37 K CA 0.591 56.785 56.287 -0.156 0.000 0.966 37 K CB 0.126 32.633 32.500 0.012 0.000 0.759 37 K HN 0.194 nan 8.250 nan 0.000 0.454 38 K N 1.417 121.779 120.400 -0.063 0.000 2.258 38 K HA 0.035 4.357 4.320 0.002 0.000 0.284 38 K C -0.647 175.961 176.600 0.012 0.000 1.051 38 K CA -0.393 55.889 56.287 -0.009 0.000 0.923 38 K CB 0.461 32.948 32.500 -0.021 0.000 1.046 38 K HN -0.004 nan 8.250 nan 0.000 0.474 39 Y N 4.025 124.290 120.300 -0.059 0.000 2.518 39 Y HA 0.099 4.650 4.550 0.002 0.000 0.337 39 Y C -0.635 175.225 175.900 -0.066 0.000 1.261 39 Y CA -0.656 57.407 58.100 -0.061 0.000 1.856 39 Y CB -0.291 38.143 38.460 -0.043 0.000 1.798 39 Y HN 0.252 nan 8.280 nan 0.000 0.440 40 V N 6.149 125.888 119.914 -0.291 0.000 2.397 40 V HA 0.267 4.388 4.120 0.002 0.000 0.262 40 V C 0.825 176.593 176.094 -0.543 0.000 1.047 40 V CA -0.289 61.799 62.300 -0.352 0.000 1.003 40 V CB -0.617 31.100 31.823 -0.177 0.000 1.037 40 V HN 0.871 nan 8.190 nan 0.000 0.480 41 A N 4.835 127.189 122.820 -0.778 0.000 2.546 41 A HA 0.330 4.651 4.320 0.002 0.000 0.243 41 A C 0.806 178.124 177.584 -0.443 0.000 1.063 41 A CA 0.127 51.667 52.037 -0.828 0.000 0.757 41 A CB -0.177 18.212 19.000 -1.020 0.000 0.991 41 A HN 0.768 nan 8.150 nan 0.000 0.503 42 T N 2.807 117.187 114.554 -0.290 0.000 2.897 42 T HA 0.440 4.791 4.350 0.002 0.000 0.294 42 T C -0.176 174.519 174.700 -0.009 0.000 1.004 42 T CA 0.234 62.273 62.100 -0.100 0.000 1.106 42 T CB 0.261 69.112 68.868 -0.028 0.000 0.949 42 T HN 0.383 nan 8.240 nan 0.000 0.520 43 L N 3.522 124.799 121.223 0.089 0.000 2.337 43 L HA 0.529 4.870 4.340 0.002 0.000 0.269 43 L C 1.254 178.220 176.870 0.161 0.000 1.018 43 L CA 0.031 55.016 54.840 0.242 0.000 0.876 43 L CB 0.706 42.908 42.059 0.238 0.000 1.236 43 L HN 0.974 nan 8.230 nan 0.000 0.436 44 G N 2.435 111.361 108.800 0.211 0.000 5.356 44 G HA2 -0.249 3.712 3.960 0.002 0.000 0.309 44 G HA3 -0.249 3.712 3.960 0.002 0.000 0.309 44 G C -0.061 174.802 174.900 -0.063 0.000 1.451 44 G CA 0.255 45.469 45.100 0.190 0.000 0.978 44 G HN 0.715 nan 8.290 nan 0.000 0.771 45 V N 0.369 120.157 119.914 -0.209 0.000 3.177 45 V HA 0.648 4.769 4.120 0.002 0.000 0.287 45 V C -2.011 173.901 176.094 -0.304 0.000 1.465 45 V CA -0.499 61.593 62.300 -0.346 0.000 1.020 45 V CB 2.102 33.508 31.823 -0.695 0.000 1.152 45 V HN 0.681 nan 8.190 nan 0.000 0.448 46 E N 3.247 123.232 120.200 -0.358 0.000 2.316 46 E HA 0.406 4.757 4.350 0.002 0.000 0.254 46 E C -1.169 174.934 176.600 -0.828 0.000 0.902 46 E CA -0.287 55.808 56.400 -0.509 0.000 0.801 46 E CB 2.046 31.528 29.700 -0.363 0.000 1.270 46 E HN 0.514 nan 8.360 nan 0.000 0.414 47 V N 4.658 124.055 119.914 -0.862 0.000 2.488 47 V HA 0.206 4.327 4.120 0.002 0.000 0.277 47 V C -0.028 175.669 176.094 -0.662 0.000 1.046 47 V CA -0.194 61.569 62.300 -0.895 0.000 0.986 47 V CB 0.449 31.603 31.823 -1.116 0.000 0.989 47 V HN 0.480 nan 8.190 nan 0.000 0.475 48 H N 4.934 123.891 119.070 -0.189 0.000 2.667 48 H HA 0.452 5.010 4.556 0.002 0.000 0.353 48 H C -2.745 172.573 175.328 -0.018 0.000 1.072 48 H CA -2.412 53.582 56.048 -0.089 0.000 1.214 48 H CB 2.411 32.136 29.762 -0.062 0.000 1.600 48 H HN 0.390 nan 8.280 nan 0.000 0.527 49 P HA 0.288 nan 4.420 nan 0.000 0.293 49 P C -0.470 176.859 177.300 0.049 0.000 1.300 49 P CA -0.426 62.730 63.100 0.093 0.000 0.792 49 P CB 1.089 32.817 31.700 0.046 0.000 0.925 50 L N 3.650 124.928 121.223 0.092 0.000 2.349 50 L HA 0.451 4.793 4.340 0.002 0.000 0.278 50 L C -0.238 176.581 176.870 -0.086 0.000 0.996 50 L CA -1.119 53.671 54.840 -0.082 0.000 0.825 50 L CB 2.068 44.041 42.059 -0.144 0.000 1.243 50 L HN 0.062 nan 8.230 nan 0.000 0.412 51 V N 3.001 122.744 119.914 -0.286 0.000 2.567 51 V HA 0.434 4.555 4.120 0.002 0.000 0.289 51 V C -0.585 175.191 176.094 -0.530 0.000 1.049 51 V CA -0.292 61.854 62.300 -0.257 0.000 0.969 51 V CB 1.564 33.257 31.823 -0.216 0.000 0.995 51 V HN 0.389 nan 8.190 nan 0.000 0.471 52 F N 1.840 121.661 119.950 -0.216 0.000 2.579 52 F HA 0.435 4.963 4.527 0.001 0.000 0.325 52 F C -0.028 175.630 175.800 -0.236 0.000 1.162 52 F CA -0.636 57.170 58.000 -0.323 0.000 0.946 52 F CB 1.312 39.900 39.000 -0.686 0.000 1.211 52 F HN 0.514 nan 8.300 nan 0.000 0.447 53 H N 1.056 120.151 119.070 0.040 0.000 3.067 53 H HA 0.280 4.837 4.556 0.002 0.000 0.265 53 H C 0.583 176.001 175.328 0.150 0.000 1.234 53 H CA -0.427 55.669 56.048 0.080 0.000 1.452 53 H CB 0.085 29.871 29.762 0.039 0.000 1.527 53 H HN 0.581 nan 8.280 nan 0.000 0.486 54 T N -0.839 113.870 114.554 0.259 0.000 2.810 54 T HA 0.001 4.352 4.350 0.002 0.000 0.277 54 T C 1.616 176.443 174.700 0.211 0.000 0.973 54 T CA -0.822 61.463 62.100 0.307 0.000 0.949 54 T CB 0.783 69.853 68.868 0.336 0.000 1.075 54 T HN 0.655 nan 8.240 nan 0.000 0.537 55 N N 0.247 119.056 118.700 0.182 0.000 2.520 55 N HA -0.113 4.628 4.740 0.002 0.000 0.185 55 N C 0.849 176.422 175.510 0.104 0.000 1.068 55 N CA 0.385 53.509 53.050 0.124 0.000 0.911 55 N CB -0.185 38.361 38.487 0.099 0.000 0.961 55 N HN 0.467 nan 8.380 nan 0.000 0.446 56 R N 0.550 121.120 120.500 0.117 0.000 2.633 56 R HA 0.309 4.650 4.340 0.002 0.000 0.348 56 R C 0.603 176.957 176.300 0.090 0.000 1.100 56 R CA 0.354 56.509 56.100 0.092 0.000 1.068 56 R CB 0.174 30.526 30.300 0.086 0.000 1.351 56 R HN 0.370 nan 8.270 nan 0.000 0.575 57 G N 1.902 110.762 108.800 0.100 0.000 2.685 57 G HA2 -0.199 3.763 3.960 0.002 0.000 0.387 57 G HA3 -0.199 3.763 3.960 0.002 0.000 0.387 57 G C -2.999 171.934 174.900 0.055 0.000 1.324 57 G CA -1.198 43.948 45.100 0.078 0.000 0.878 57 G HN -0.027 nan 8.290 nan 0.000 0.527 58 P HA 0.557 nan 4.420 nan 0.000 0.271 58 P C -0.242 177.027 177.300 -0.052 0.000 1.216 58 P CA -0.180 62.827 63.100 -0.154 0.000 0.771 58 P CB 0.683 32.245 31.700 -0.230 0.000 0.864 59 I N 2.826 123.397 120.570 0.000 0.000 2.499 59 I HA 0.377 4.548 4.170 0.002 0.000 0.288 59 I C 0.021 176.206 176.117 0.112 0.000 1.048 59 I CA -0.847 60.510 61.300 0.095 0.000 1.062 59 I CB 1.903 40.057 38.000 0.257 0.000 1.238 59 I HN 0.223 nan 8.210 nan 0.000 0.426 60 K N 5.268 125.683 120.400 0.024 0.000 2.259 60 K HA 0.583 4.904 4.320 0.002 0.000 0.252 60 K C -1.893 174.742 176.600 0.059 0.000 0.936 60 K CA -0.508 55.818 56.287 0.064 0.000 0.810 60 K CB 1.905 34.401 32.500 -0.008 0.000 1.143 60 K HN 0.300 nan 8.250 nan 0.000 0.427 61 F N 2.515 122.631 119.950 0.276 0.000 2.499 61 F HA 0.315 4.843 4.527 0.002 0.000 0.333 61 F C 0.154 176.111 175.800 0.263 0.000 1.138 61 F CA -0.877 57.329 58.000 0.344 0.000 0.945 61 F CB 1.466 40.746 39.000 0.468 0.000 1.181 61 F HN 0.295 nan 8.300 nan 0.000 0.435 62 N N 3.661 122.639 118.700 0.464 0.000 2.500 62 N HA 0.253 4.994 4.740 0.002 0.000 0.236 62 N C -0.870 174.927 175.510 0.478 0.000 1.022 62 N CA -0.129 53.147 53.050 0.376 0.000 0.935 62 N CB 1.700 40.415 38.487 0.381 0.000 1.147 62 N HN 0.178 nan 8.380 nan 0.000 0.512 63 V N 2.772 122.873 119.914 0.311 0.000 2.364 63 V HA 0.195 4.316 4.120 0.002 0.000 0.272 63 V C -0.305 175.857 176.094 0.113 0.000 1.036 63 V CA -0.741 61.746 62.300 0.311 0.000 0.880 63 V CB 0.320 32.314 31.823 0.284 0.000 0.991 63 V HN 0.533 nan 8.190 nan 0.000 0.460 64 W N 3.215 124.566 121.300 0.086 0.000 2.318 64 W HA 0.323 4.984 4.660 0.002 0.000 0.362 64 W C 0.531 177.054 176.519 0.007 0.000 0.978 64 W CA -0.859 56.496 57.345 0.018 0.000 1.509 64 W CB 0.233 29.740 29.460 0.079 0.000 1.437 64 W HN 0.565 nan 8.180 nan 0.000 0.361 65 D N 2.764 123.176 120.400 0.019 0.000 2.489 65 D HA -0.006 4.635 4.640 0.002 0.000 0.237 65 D C 0.421 176.732 176.300 0.019 0.000 1.212 65 D CA 0.208 54.234 54.000 0.043 0.000 1.058 65 D CB 0.164 40.977 40.800 0.022 0.000 1.098 65 D HN 0.154 nan 8.370 nan 0.000 0.509 66 T N 0.360 114.967 114.554 0.088 0.000 2.817 66 T HA 0.581 4.932 4.350 0.002 0.000 0.293 66 T C 0.430 175.191 174.700 0.102 0.000 0.964 66 T CA -1.009 61.152 62.100 0.103 0.000 1.085 66 T CB 1.474 70.525 68.868 0.303 0.000 0.921 66 T HN 0.305 nan 8.240 nan 0.000 0.502 67 A N 2.723 125.615 122.820 0.120 0.000 2.492 67 A HA 0.546 4.867 4.320 0.002 0.000 0.254 67 A C 1.393 179.105 177.584 0.213 0.000 1.091 67 A CA -0.225 51.893 52.037 0.135 0.000 0.768 67 A CB -0.274 18.817 19.000 0.152 0.000 1.028 67 A HN 1.214 nan 8.150 nan 0.000 0.498 68 G N 1.309 110.206 108.800 0.162 0.000 3.189 68 G HA2 0.104 4.065 3.960 0.002 0.000 0.225 68 G HA3 0.104 4.065 3.960 0.002 0.000 0.225 68 G C 0.528 175.675 174.900 0.412 0.000 1.159 68 G CA -0.138 45.138 45.100 0.292 0.000 0.763 68 G HN 0.646 nan 8.290 nan 0.000 0.549 69 Q N 1.054 121.033 119.800 0.300 0.000 2.262 69 Q HA 0.085 4.426 4.340 0.002 0.000 0.272 69 Q C 1.323 177.550 176.000 0.379 0.000 1.076 69 Q CA -0.103 55.883 55.803 0.306 0.000 0.905 69 Q CB 1.382 30.223 28.738 0.171 0.000 1.182 69 Q HN 0.407 nan 8.270 nan 0.000 0.390 70 E N 3.544 123.928 120.200 0.306 0.000 2.172 70 E HA -0.247 4.104 4.350 0.002 0.000 0.213 70 E C 0.060 176.792 176.600 0.220 0.000 1.051 70 E CA 1.895 58.434 56.400 0.230 0.000 0.860 70 E CB 0.295 30.094 29.700 0.165 0.000 0.755 70 E HN 0.269 nan 8.360 nan 0.000 0.462 71 K N -1.020 119.539 120.400 0.265 0.000 2.814 71 K HA 0.131 4.452 4.320 0.002 0.000 0.213 71 K C -0.276 176.308 176.600 -0.026 0.000 1.113 71 K CA -0.035 56.306 56.287 0.091 0.000 1.145 71 K CB 0.092 32.594 32.500 0.003 0.000 0.948 71 K HN 0.197 nan 8.250 nan 0.000 0.464 72 F N -1.259 118.758 119.950 0.110 0.000 2.995 72 F HA 0.165 4.693 4.527 0.002 0.000 0.382 72 F C 1.180 177.065 175.800 0.141 0.000 1.019 72 F CA -0.566 57.499 58.000 0.108 0.000 1.078 72 F CB 0.723 39.784 39.000 0.102 0.000 1.192 72 F HN -0.014 nan 8.300 nan 0.000 0.553 73 G N 0.509 109.512 108.800 0.339 0.000 2.355 73 G HA2 0.418 4.379 3.960 0.002 0.000 0.276 73 G HA3 0.418 4.379 3.960 0.002 0.000 0.276 73 G C 0.832 175.906 174.900 0.289 0.000 1.198 73 G CA 0.270 45.577 45.100 0.344 0.000 0.876 73 G HN 0.292 nan 8.290 nan 0.000 0.478 74 G N 1.583 110.635 108.800 0.420 0.000 2.699 74 G HA2 -0.023 3.938 3.960 0.002 0.000 0.214 74 G HA3 -0.023 3.938 3.960 0.002 0.000 0.214 74 G C 1.370 176.301 174.900 0.052 0.000 1.350 74 G CA 0.374 45.651 45.100 0.296 0.000 0.873 74 G HN 0.457 nan 8.290 nan 0.000 0.570 75 L N -0.038 121.012 121.223 -0.288 0.000 2.446 75 L HA 0.317 4.658 4.340 0.002 0.000 0.219 75 L C 1.915 178.503 176.870 -0.470 0.000 1.116 75 L CA 0.526 55.076 54.840 -0.484 0.000 0.844 75 L CB -0.195 41.440 42.059 -0.707 0.000 0.970 75 L HN 0.318 nan 8.230 nan 0.000 0.457 76 R N -0.134 120.143 120.500 -0.370 0.000 3.862 76 R HA -0.357 3.984 4.340 0.002 0.000 0.335 76 R C 1.342 177.260 176.300 -0.636 0.000 0.387 76 R CA 2.205 58.206 56.100 -0.164 0.000 1.138 76 R CB -1.911 28.365 30.300 -0.039 0.000 0.907 76 R HN 0.196 nan 8.270 nan 0.000 0.580 77 D N -0.296 119.719 120.400 -0.641 0.000 2.239 77 D HA -0.067 4.574 4.640 0.002 0.000 0.202 77 D C 1.704 177.656 176.300 -0.579 0.000 0.993 77 D CA 1.744 55.285 54.000 -0.765 0.000 0.874 77 D CB -0.450 40.158 40.800 -0.319 0.000 0.922 77 D HN 0.637 nan 8.370 nan 0.000 0.464 78 G N -1.045 107.451 108.800 -0.507 0.000 2.744 78 G HA2 -0.179 3.782 3.960 0.002 0.000 0.211 78 G HA3 -0.179 3.782 3.960 0.002 0.000 0.211 78 G C 0.678 175.350 174.900 -0.380 0.000 1.143 78 G CA 0.101 44.961 45.100 -0.400 0.000 0.788 78 G HN 0.270 nan 8.290 nan 0.000 0.534 79 Y N -0.617 119.599 120.300 -0.140 0.000 2.490 79 Y HA 0.160 4.712 4.550 0.002 0.000 0.285 79 Y C 1.690 177.574 175.900 -0.027 0.000 1.117 79 Y CA -0.596 57.476 58.100 -0.047 0.000 1.262 79 Y CB -0.146 38.450 38.460 0.227 0.000 1.043 79 Y HN 0.217 nan 8.280 nan 0.000 0.553 80 Y N 0.065 120.372 120.300 0.011 0.000 2.578 80 Y HA 0.129 4.680 4.550 0.002 0.000 0.297 80 Y C 0.723 176.565 175.900 -0.098 0.000 1.176 80 Y CA -1.101 56.981 58.100 -0.031 0.000 1.315 80 Y CB -1.399 37.076 38.460 0.025 0.000 1.031 80 Y HN -0.003 nan 8.280 nan 0.000 0.524 81 I N 1.116 121.675 120.570 -0.018 0.000 2.556 81 I HA -0.069 4.102 4.170 0.002 0.000 0.284 81 I C 0.693 176.756 176.117 -0.090 0.000 1.114 81 I CA 0.241 61.510 61.300 -0.053 0.000 1.418 81 I CB 0.369 38.324 38.000 -0.075 0.000 1.394 81 I HN 0.171 nan 8.210 nan 0.000 0.552 82 Q N 3.248 123.023 119.800 -0.042 0.000 2.439 82 Q HA -0.224 4.117 4.340 0.002 0.000 0.325 82 Q C -0.380 175.594 176.000 -0.043 0.000 1.372 82 Q CA 0.302 56.084 55.803 -0.034 0.000 0.909 82 Q CB -0.852 27.866 28.738 -0.033 0.000 1.167 82 Q HN 0.748 nan 8.270 nan 0.000 0.418 83 A N 0.784 123.589 122.820 -0.025 0.000 2.303 83 A HA 0.392 4.713 4.320 0.002 0.000 0.317 83 A C 0.956 178.562 177.584 0.037 0.000 1.149 83 A CA -0.296 51.736 52.037 -0.008 0.000 0.822 83 A CB 0.612 19.606 19.000 -0.011 0.000 1.131 83 A HN 0.463 nan 8.150 nan 0.000 0.493 84 Q N 0.045 119.894 119.800 0.083 0.000 2.246 84 Q HA 0.285 4.626 4.340 0.002 0.000 0.222 84 Q C 0.032 176.077 176.000 0.075 0.000 0.851 84 Q CA 0.370 56.231 55.803 0.097 0.000 0.945 84 Q CB 0.127 28.969 28.738 0.174 0.000 1.122 84 Q HN 1.024 nan 8.270 nan 0.000 0.508 85 C N -1.281 118.073 119.300 0.091 0.000 3.283 85 C HA 0.928 5.389 4.460 0.002 0.000 0.359 85 C C -1.159 173.875 174.990 0.073 0.000 1.160 85 C CA -0.745 58.322 59.018 0.082 0.000 1.232 85 C CB 1.192 28.997 27.740 0.107 0.000 1.571 85 C HN 0.361 nan 8.230 nan 0.000 0.522 86 A N 2.219 125.064 122.820 0.042 0.000 2.475 86 A HA 0.912 5.233 4.320 0.002 0.000 0.301 86 A C -1.210 176.372 177.584 -0.004 0.000 1.059 86 A CA -0.628 51.413 52.037 0.006 0.000 0.710 86 A CB 1.115 20.093 19.000 -0.038 0.000 1.288 86 A HN 1.048 nan 8.150 nan 0.000 0.408 87 I N 2.487 123.037 120.570 -0.033 0.000 2.355 87 I HA 0.302 4.473 4.170 0.002 0.000 0.288 87 I C -0.672 175.427 176.117 -0.031 0.000 0.999 87 I CA -0.233 61.037 61.300 -0.049 0.000 1.163 87 I CB 1.330 39.271 38.000 -0.098 0.000 1.316 87 I HN 0.486 nan 8.210 nan 0.000 0.454 88 I N 6.793 127.373 120.570 0.016 0.000 2.352 88 I HA 0.290 4.461 4.170 0.002 0.000 0.290 88 I C 0.026 176.170 176.117 0.044 0.000 1.036 88 I CA 0.051 61.367 61.300 0.028 0.000 1.336 88 I CB 0.921 39.005 38.000 0.140 0.000 1.407 88 I HN 0.533 nan 8.210 nan 0.000 0.497 89 M N 8.083 127.658 119.600 -0.040 0.000 2.364 89 M HA 0.554 5.035 4.480 0.002 0.000 0.334 89 M C -1.143 175.231 176.300 0.122 0.000 1.107 89 M CA -0.578 54.720 55.300 -0.004 0.000 0.988 89 M CB 1.510 34.042 32.600 -0.113 0.000 1.673 89 M HN 0.543 nan 8.290 nan 0.000 0.441 90 F N 0.616 120.556 119.950 -0.018 0.000 2.613 90 F HA 0.688 5.216 4.527 0.002 0.000 0.314 90 F C -1.279 174.546 175.800 0.042 0.000 1.075 90 F CA -1.202 56.816 58.000 0.030 0.000 0.945 90 F CB 1.046 40.105 39.000 0.099 0.000 1.310 90 F HN 0.340 nan 8.300 nan 0.000 0.467 91 D N 1.261 121.694 120.400 0.054 0.000 2.198 91 D HA 0.296 4.937 4.640 0.002 0.000 0.245 91 D C 0.867 177.186 176.300 0.031 0.000 1.079 91 D CA -0.507 53.467 54.000 -0.044 0.000 0.854 91 D CB 2.194 43.001 40.800 0.012 0.000 1.148 91 D HN 0.595 nan 8.370 nan 0.000 0.456 92 V N 1.263 121.137 119.914 -0.067 0.000 3.380 92 V HA -0.005 4.116 4.120 0.002 0.000 0.268 92 V C 1.471 177.588 176.094 0.038 0.000 1.168 92 V CA 1.001 63.312 62.300 0.019 0.000 1.156 92 V CB -0.656 31.153 31.823 -0.022 0.000 0.785 92 V HN 0.482 nan 8.190 nan 0.000 0.487 93 T N -0.052 114.519 114.554 0.027 0.000 2.896 93 T HA 0.012 4.363 4.350 0.002 0.000 0.263 93 T C 1.118 175.846 174.700 0.046 0.000 1.050 93 T CA 1.458 63.575 62.100 0.027 0.000 1.140 93 T CB -0.060 68.815 68.868 0.012 0.000 0.877 93 T HN 0.549 nan 8.240 nan 0.000 0.457 94 S N 0.707 116.450 115.700 0.072 0.000 2.438 94 S HA 0.331 4.802 4.470 0.002 0.000 0.316 94 S C 1.025 175.705 174.600 0.133 0.000 1.084 94 S CA -0.843 57.409 58.200 0.087 0.000 1.107 94 S CB 0.714 63.962 63.200 0.079 0.000 0.981 94 S HN 0.211 nan 8.310 nan 0.000 0.466 95 R N 2.903 123.464 120.500 0.102 0.000 2.096 95 R HA -0.071 4.270 4.340 0.002 0.000 0.235 95 R C 1.907 178.282 176.300 0.124 0.000 1.127 95 R CA 1.558 57.724 56.100 0.109 0.000 0.968 95 R CB -0.552 29.786 30.300 0.064 0.000 0.861 95 R HN 0.624 nan 8.270 nan 0.000 0.440 96 V N 1.040 121.012 119.914 0.097 0.000 2.392 96 V HA -0.285 3.836 4.120 0.002 0.000 0.249 96 V C 2.587 178.742 176.094 0.103 0.000 1.059 96 V CA 2.356 64.704 62.300 0.080 0.000 1.051 96 V CB -1.220 30.643 31.823 0.066 0.000 0.658 96 V HN 0.550 nan 8.190 nan 0.000 0.455 97 T N -2.050 112.601 114.554 0.163 0.000 2.833 97 T HA -0.279 4.072 4.350 0.002 0.000 0.269 97 T C 1.837 176.625 174.700 0.146 0.000 1.054 97 T CA 1.845 64.074 62.100 0.215 0.000 1.135 97 T CB -0.609 68.435 68.868 0.293 0.000 0.869 97 T HN 0.539 nan 8.240 nan 0.000 0.466 98 Y N 2.024 122.300 120.300 -0.040 0.000 2.457 98 Y HA 0.233 4.784 4.550 0.002 0.000 0.292 98 Y C 2.220 177.935 175.900 -0.308 0.000 1.125 98 Y CA 0.602 58.446 58.100 -0.426 0.000 1.254 98 Y CB -0.049 38.128 38.460 -0.472 0.000 1.012 98 Y HN 0.117 nan 8.280 nan 0.000 0.555 99 K N -0.224 120.109 120.400 -0.112 0.000 2.211 99 K HA -0.090 4.232 4.320 0.002 0.000 0.203 99 K C 0.947 177.399 176.600 -0.245 0.000 1.050 99 K CA 1.101 57.289 56.287 -0.164 0.000 0.945 99 K CB -0.049 32.423 32.500 -0.046 0.000 0.732 99 K HN 0.251 nan 8.250 nan 0.000 0.451 100 N N 0.468 119.067 118.700 -0.168 0.000 2.336 100 N HA -0.001 4.740 4.740 0.002 0.000 0.189 100 N C 1.390 176.830 175.510 -0.118 0.000 1.113 100 N CA 0.161 53.135 53.050 -0.126 0.000 0.858 100 N CB 0.410 38.918 38.487 0.034 0.000 0.970 100 N HN -0.093 nan 8.380 nan 0.000 0.471 101 V N 2.024 121.744 119.914 -0.325 0.000 2.261 101 V HA -0.141 3.981 4.120 0.002 0.000 0.246 101 V C -0.710 175.125 176.094 -0.432 0.000 1.047 101 V CA 1.833 63.911 62.300 -0.370 0.000 1.015 101 V CB -0.982 30.347 31.823 -0.825 0.000 0.642 101 V HN 0.171 nan 8.190 nan 0.000 0.446 102 P HA -0.103 nan 4.420 nan 0.000 0.221 102 P C 0.905 178.107 177.300 -0.164 0.000 1.145 102 P CA 1.342 64.076 63.100 -0.609 0.000 0.795 102 P CB -0.136 31.206 31.700 -0.597 0.000 0.775 103 N N -1.446 117.122 118.700 -0.220 0.000 2.109 103 N HA -0.133 4.608 4.740 0.002 0.000 0.188 103 N C 1.332 176.732 175.510 -0.184 0.000 1.034 103 N CA 1.073 53.977 53.050 -0.245 0.000 0.846 103 N CB -1.109 37.125 38.487 -0.423 0.000 1.010 103 N HN 0.225 nan 8.380 nan 0.000 0.425 104 W N 0.292 121.597 121.300 0.010 0.000 2.359 104 W HA -0.140 4.521 4.660 0.002 0.000 0.275 104 W C 2.260 178.824 176.519 0.075 0.000 1.217 104 W CA 1.069 58.448 57.345 0.057 0.000 1.196 104 W CB -0.390 29.097 29.460 0.045 0.000 1.129 104 W HN 0.358 nan 8.180 nan 0.000 0.566 105 H N 0.077 119.259 119.070 0.187 0.000 2.276 105 H HA -0.023 4.534 4.556 0.002 0.000 0.307 105 H C 2.574 177.984 175.328 0.135 0.000 1.061 105 H CA 1.746 57.905 56.048 0.186 0.000 1.336 105 H CB -0.242 29.711 29.762 0.318 0.000 1.396 105 H HN -0.275 nan 8.280 nan 0.000 0.503 106 R N 0.728 121.294 120.500 0.111 0.000 2.139 106 R HA -0.142 4.199 4.340 0.002 0.000 0.243 106 R C 1.100 177.404 176.300 0.007 0.000 1.145 106 R CA 1.855 57.975 56.100 0.034 0.000 0.976 106 R CB -0.510 29.830 30.300 0.067 0.000 0.866 106 R HN 0.496 nan 8.270 nan 0.000 0.449 107 D N 0.354 120.786 120.400 0.054 0.000 2.144 107 D HA -0.123 4.518 4.640 0.002 0.000 0.199 107 D C 1.999 178.399 176.300 0.168 0.000 0.984 107 D CA 0.870 54.951 54.000 0.135 0.000 0.834 107 D CB -0.102 40.836 40.800 0.230 0.000 0.955 107 D HN 0.236 nan 8.370 nan 0.000 0.465 108 L N 0.267 121.513 121.223 0.038 0.000 2.068 108 L HA -0.092 4.249 4.340 0.002 0.000 0.204 108 L C 2.462 179.292 176.870 -0.067 0.000 1.076 108 L CA 0.665 55.466 54.840 -0.065 0.000 0.753 108 L CB -0.310 41.647 42.059 -0.170 0.000 0.910 108 L HN 0.009 nan 8.230 nan 0.000 0.439 109 V N -2.898 116.919 119.914 -0.162 0.000 2.809 109 V HA -0.119 4.002 4.120 0.002 0.000 0.256 109 V C 2.520 178.584 176.094 -0.050 0.000 1.080 109 V CA 1.162 63.380 62.300 -0.136 0.000 1.102 109 V CB -0.714 30.977 31.823 -0.220 0.000 0.705 109 V HN 0.303 nan 8.190 nan 0.000 0.475 110 R N 0.749 121.235 120.500 -0.022 0.000 2.062 110 R HA 0.088 4.429 4.340 0.002 0.000 0.226 110 R C 2.066 178.381 176.300 0.024 0.000 1.125 110 R CA 1.865 57.969 56.100 0.006 0.000 0.966 110 R CB -0.993 29.316 30.300 0.016 0.000 0.861 110 R HN 0.402 nan 8.270 nan 0.000 0.433 111 V N -0.422 119.527 119.914 0.058 0.000 2.323 111 V HA -0.121 4.000 4.120 0.002 0.000 0.244 111 V C 0.676 176.799 176.094 0.049 0.000 1.041 111 V CA 1.510 63.853 62.300 0.071 0.000 1.025 111 V CB -0.133 31.784 31.823 0.156 0.000 0.656 111 V HN 0.606 nan 8.190 nan 0.000 0.451 112 C N 1.067 120.392 119.300 0.042 0.000 2.534 112 C HA 0.672 5.133 4.460 0.002 0.000 0.309 112 C C 0.007 174.998 174.990 0.002 0.000 1.072 112 C CA -1.480 57.550 59.018 0.020 0.000 1.441 112 C CB -0.528 27.226 27.740 0.024 0.000 1.906 112 C HN 0.670 nan 8.230 nan 0.000 0.429 113 E N 1.483 121.683 120.200 0.001 0.000 2.373 113 E HA 0.396 4.747 4.350 0.002 0.000 0.263 113 E C 0.067 176.669 176.600 0.003 0.000 1.073 113 E CA -0.473 55.924 56.400 -0.004 0.000 0.894 113 E CB 0.250 29.950 29.700 -0.001 0.000 1.008 113 E HN 0.609 nan 8.360 nan 0.000 0.420 114 N N -0.750 117.954 118.700 0.006 0.000 2.782 114 N HA -0.181 4.560 4.740 0.002 0.000 0.251 114 N C -0.843 174.677 175.510 0.015 0.000 1.101 114 N CA 1.187 54.245 53.050 0.013 0.000 0.764 114 N CB -1.655 36.837 38.487 0.008 0.000 1.122 114 N HN 0.632 nan 8.380 nan 0.000 0.561 115 I N -2.270 118.311 120.570 0.019 0.000 2.440 115 I HA 0.564 4.735 4.170 0.002 0.000 0.294 115 I C -1.820 174.327 176.117 0.050 0.000 0.995 115 I CA -2.063 59.252 61.300 0.025 0.000 1.306 115 I CB 0.851 38.866 38.000 0.024 0.000 1.407 115 I HN -0.176 nan 8.210 nan 0.000 0.501 116 P HA 0.203 nan 4.420 nan 0.000 0.262 116 P C -0.793 176.617 177.300 0.183 0.000 1.199 116 P CA 0.455 63.628 63.100 0.121 0.000 0.763 116 P CB 0.461 32.165 31.700 0.006 0.000 0.790 117 I N 3.358 124.070 120.570 0.236 0.000 2.389 117 I HA 0.266 4.437 4.170 0.002 0.000 0.288 117 I C 0.156 176.341 176.117 0.114 0.000 0.999 117 I CA -1.212 60.190 61.300 0.170 0.000 1.129 117 I CB 2.132 40.223 38.000 0.152 0.000 1.288 117 I HN 0.006 nan 8.210 nan 0.000 0.444 118 V N 6.500 126.438 119.914 0.039 0.000 2.465 118 V HA 0.296 4.417 4.120 0.002 0.000 0.279 118 V C -0.061 176.006 176.094 -0.045 0.000 1.045 118 V CA -0.586 61.636 62.300 -0.130 0.000 0.938 118 V CB 1.705 33.450 31.823 -0.131 0.000 0.986 118 V HN 0.408 nan 8.190 nan 0.000 0.467 119 L N 5.548 126.759 121.223 -0.019 0.000 2.307 119 L HA 0.599 4.940 4.340 0.002 0.000 0.282 119 L C -0.487 176.468 176.870 0.140 0.000 1.051 119 L CA 0.303 55.243 54.840 0.167 0.000 0.804 119 L CB 1.107 43.353 42.059 0.312 0.000 1.197 119 L HN 0.792 nan 8.230 nan 0.000 0.431 120 C N 3.794 123.198 119.300 0.172 0.000 2.432 120 C HA 0.638 5.100 4.460 0.002 0.000 0.334 120 C C 0.514 175.349 174.990 -0.258 0.000 1.155 120 C CA -1.081 57.885 59.018 -0.086 0.000 1.335 120 C CB 0.765 28.350 27.740 -0.258 0.000 1.964 120 C HN 0.989 nan 8.230 nan 0.000 0.444 121 G N 3.013 111.587 108.800 -0.377 0.000 2.391 121 G HA2 0.370 4.332 3.960 0.002 0.000 0.305 121 G HA3 0.370 4.332 3.960 0.002 0.000 0.305 121 G C -0.324 174.300 174.900 -0.460 0.000 1.072 121 G CA 0.107 44.663 45.100 -0.908 0.000 1.016 121 G HN 0.705 nan 8.290 nan 0.000 0.418 122 N N 1.332 119.774 118.700 -0.430 0.000 2.463 122 N HA 0.263 5.004 4.740 0.002 0.000 0.270 122 N C 0.404 175.836 175.510 -0.131 0.000 1.205 122 N CA -0.448 52.466 53.050 -0.227 0.000 0.974 122 N CB 0.470 38.844 38.487 -0.187 0.000 1.197 122 N HN 0.517 nan 8.380 nan 0.000 0.504 123 K N -0.335 120.039 120.400 -0.043 0.000 3.239 123 K HA -0.104 4.217 4.320 0.002 0.000 0.270 123 K C 0.495 177.087 176.600 -0.014 0.000 1.083 123 K CA 0.637 56.921 56.287 -0.005 0.000 0.782 123 K CB -2.232 30.270 32.500 0.004 0.000 1.290 123 K HN 0.411 nan 8.250 nan 0.000 0.474 124 V N -2.055 117.860 119.914 0.002 0.000 3.573 124 V HA -0.090 4.031 4.120 0.002 0.000 0.270 124 V C 1.716 177.802 176.094 -0.012 0.000 1.221 124 V CA 1.328 63.634 62.300 0.010 0.000 1.163 124 V CB -0.121 31.741 31.823 0.064 0.000 0.847 124 V HN 0.449 nan 8.190 nan 0.000 0.468 125 D N 0.593 120.981 120.400 -0.020 0.000 2.349 125 D HA 0.031 4.672 4.640 0.002 0.000 0.224 125 D C 0.690 176.965 176.300 -0.042 0.000 1.029 125 D CA -0.032 53.939 54.000 -0.048 0.000 0.879 125 D CB -0.080 40.679 40.800 -0.068 0.000 0.906 125 D HN 0.526 nan 8.370 nan 0.000 0.528 126 I N 1.395 121.950 120.570 -0.026 0.000 2.352 126 I HA 0.007 4.178 4.170 0.002 0.000 0.290 126 I C 1.350 177.456 176.117 -0.018 0.000 1.036 126 I CA -0.631 60.658 61.300 -0.018 0.000 1.336 126 I CB 0.920 38.917 38.000 -0.005 0.000 1.407 126 I HN -0.234 nan 8.210 nan 0.000 0.497 127 K N 3.904 124.292 120.400 -0.020 0.000 2.191 127 K HA -0.290 4.031 4.320 0.002 0.000 0.198 127 K C 0.259 176.850 176.600 -0.016 0.000 0.707 127 K CA 2.334 58.611 56.287 -0.018 0.000 1.070 127 K CB -0.470 32.023 32.500 -0.011 0.000 0.761 127 K HN 0.838 nan 8.250 nan 0.000 0.757 128 D N 0.369 120.763 120.400 -0.010 0.000 2.492 128 D HA 0.199 4.840 4.640 0.002 0.000 0.248 128 D C -0.879 175.418 176.300 -0.004 0.000 1.101 128 D CA -0.506 53.489 54.000 -0.008 0.000 0.840 128 D CB 1.036 41.832 40.800 -0.006 0.000 1.209 128 D HN 0.101 nan 8.370 nan 0.000 0.524 129 R N 2.102 122.600 120.500 -0.004 0.000 2.351 129 R HA 0.093 4.434 4.340 0.002 0.000 0.318 129 R C 1.315 177.617 176.300 0.003 0.000 1.055 129 R CA -0.448 55.652 56.100 0.001 0.000 0.968 129 R CB 1.104 31.405 30.300 0.002 0.000 0.974 129 R HN 0.351 nan 8.270 nan 0.000 0.439 130 K N 1.566 121.972 120.400 0.010 0.000 2.057 130 K HA -0.030 4.291 4.320 0.002 0.000 0.206 130 K C 0.706 177.309 176.600 0.005 0.000 1.050 130 K CA 0.935 57.229 56.287 0.011 0.000 0.935 130 K CB 0.094 32.607 32.500 0.023 0.000 0.715 130 K HN 0.269 nan 8.250 nan 0.000 0.439 131 V N 3.936 123.861 119.914 0.018 0.000 2.356 131 V HA 0.082 4.203 4.120 0.002 0.000 0.258 131 V C 0.366 176.442 176.094 -0.029 0.000 1.065 131 V CA -0.343 61.953 62.300 -0.007 0.000 0.935 131 V CB -0.030 31.841 31.823 0.081 0.000 1.061 131 V HN 0.106 nan 8.190 nan 0.000 0.484 132 K N 3.152 123.516 120.400 -0.059 0.000 2.350 132 K HA 0.341 4.662 4.320 0.002 0.000 0.279 132 K C 1.414 177.974 176.600 -0.066 0.000 1.027 132 K CA 0.249 56.508 56.287 -0.048 0.000 0.969 132 K CB 1.131 33.603 32.500 -0.046 0.000 0.954 132 K HN 0.724 nan 8.250 nan 0.000 0.474 133 A N 3.881 126.686 122.820 -0.025 0.000 2.131 133 A HA -0.189 4.132 4.320 0.002 0.000 0.220 133 A C 1.609 179.158 177.584 -0.058 0.000 1.158 133 A CA 1.487 53.514 52.037 -0.016 0.000 0.665 133 A CB -0.163 18.867 19.000 0.050 0.000 0.795 133 A HN 0.729 nan 8.150 nan 0.000 0.460 134 K N -0.122 120.245 120.400 -0.055 0.000 2.314 134 K HA -0.023 4.298 4.320 0.002 0.000 0.198 134 K C 1.913 178.466 176.600 -0.080 0.000 1.045 134 K CA 1.031 57.288 56.287 -0.050 0.000 0.988 134 K CB 0.070 32.553 32.500 -0.029 0.000 0.783 134 K HN 0.649 nan 8.250 nan 0.000 0.484 135 S N 0.573 116.194 115.700 -0.131 0.000 2.528 135 S HA 0.094 4.565 4.470 0.002 0.000 0.219 135 S C 0.894 175.330 174.600 -0.274 0.000 0.985 135 S CA -0.075 58.023 58.200 -0.171 0.000 0.914 135 S CB -0.305 62.783 63.200 -0.187 0.000 0.776 135 S HN 0.102 nan 8.310 nan 0.000 0.526 136 I N 3.436 123.805 120.570 -0.335 0.000 2.372 136 I HA 0.085 4.256 4.170 0.002 0.000 0.298 136 I C 0.706 176.796 176.117 -0.044 0.000 1.137 136 I CA -0.344 60.736 61.300 -0.367 0.000 1.314 136 I CB 0.613 38.274 38.000 -0.565 0.000 1.444 136 I HN 0.177 nan 8.210 nan 0.000 0.541 137 V N 1.993 122.009 119.914 0.170 0.000 3.398 137 V HA 0.090 4.211 4.120 0.002 0.000 0.298 137 V C 1.385 177.608 176.094 0.215 0.000 1.496 137 V CA -0.047 62.373 62.300 0.199 0.000 1.044 137 V CB -0.454 31.418 31.823 0.082 0.000 0.880 137 V HN 0.573 nan 8.190 nan 0.000 0.443 138 F N 3.690 123.740 119.950 0.167 0.000 2.146 138 F HA -0.113 4.415 4.527 0.002 0.000 0.298 138 F C 2.707 178.478 175.800 -0.048 0.000 1.096 138 F CA 2.389 60.379 58.000 -0.017 0.000 1.275 138 F CB -0.322 38.564 39.000 -0.190 0.000 1.008 138 F HN 0.502 nan 8.300 nan 0.000 0.480 139 H N 0.263 119.229 119.070 -0.173 0.000 2.457 139 H HA -0.173 4.385 4.556 0.002 0.000 0.297 139 H C 2.208 177.377 175.328 -0.265 0.000 1.092 139 H CA 1.848 57.753 56.048 -0.238 0.000 1.309 139 H CB -1.014 28.700 29.762 -0.080 0.000 1.382 139 H HN 0.376 nan 8.280 nan 0.000 0.535 140 R N 0.686 120.682 120.500 -0.841 0.000 2.127 140 R HA -0.019 4.322 4.340 0.002 0.000 0.217 140 R C 2.260 178.327 176.300 -0.389 0.000 1.074 140 R CA 0.304 56.011 56.100 -0.654 0.000 0.991 140 R CB 0.153 30.114 30.300 -0.565 0.000 0.895 140 R HN 0.080 nan 8.270 nan 0.000 0.450 141 K N 0.382 120.551 120.400 -0.385 0.000 2.217 141 K HA -0.044 4.277 4.320 0.002 0.000 0.202 141 K C 0.736 177.105 176.600 -0.385 0.000 1.051 141 K CA 0.910 57.002 56.287 -0.325 0.000 0.952 141 K CB 0.390 32.729 32.500 -0.268 0.000 0.736 141 K HN -0.041 nan 8.250 nan 0.000 0.453 142 K N 0.893 120.957 120.400 -0.560 0.000 2.438 142 K HA 0.126 4.447 4.320 0.002 0.000 0.205 142 K C -0.521 175.909 176.600 -0.283 0.000 1.033 142 K CA -0.166 55.825 56.287 -0.493 0.000 1.089 142 K CB 0.235 32.164 32.500 -0.953 0.000 0.857 142 K HN 0.181 nan 8.250 nan 0.000 0.522 143 N N 1.542 120.088 118.700 -0.257 0.000 2.688 143 N HA -0.222 4.519 4.740 0.002 0.000 0.258 143 N C -0.885 174.577 175.510 -0.081 0.000 1.016 143 N CA 0.616 53.577 53.050 -0.149 0.000 0.747 143 N CB -1.182 37.258 38.487 -0.078 0.000 0.895 143 N HN 0.172 nan 8.380 nan 0.000 0.543 144 L N 0.085 121.233 121.223 -0.125 0.000 2.341 144 L HA 0.403 4.744 4.340 0.002 0.000 0.267 144 L C 0.541 177.313 176.870 -0.164 0.000 1.009 144 L CA -0.925 53.870 54.840 -0.075 0.000 0.819 144 L CB 1.583 43.617 42.059 -0.042 0.000 1.323 144 L HN 0.043 nan 8.230 nan 0.000 0.425 145 Q N 0.964 120.470 119.800 -0.491 0.000 2.352 145 Q HA 0.188 4.529 4.340 0.002 0.000 0.260 145 Q C -1.567 174.112 176.000 -0.535 0.000 0.976 145 Q CA 0.263 55.589 55.803 -0.794 0.000 0.881 145 Q CB 0.749 28.316 28.738 -1.953 0.000 1.235 145 Q HN 0.389 nan 8.270 nan 0.000 0.419 146 Y N 3.641 123.564 120.300 -0.629 0.000 2.409 146 Y HA 0.535 5.086 4.550 0.002 0.000 0.339 146 Y C -1.758 173.666 175.900 -0.795 0.000 1.033 146 Y CA -0.962 56.791 58.100 -0.578 0.000 1.094 146 Y CB 1.098 39.173 38.460 -0.643 0.000 1.210 146 Y HN 0.652 nan 8.280 nan 0.000 0.456 147 Y N 4.339 123.951 120.300 -1.147 0.000 2.332 147 Y HA 0.209 4.761 4.550 0.002 0.000 0.325 147 Y C -0.708 174.406 175.900 -1.311 0.000 1.054 147 Y CA -1.825 55.658 58.100 -1.029 0.000 1.119 147 Y CB 1.105 39.228 38.460 -0.562 0.000 1.168 147 Y HN 0.609 nan 8.280 nan 0.000 0.439 148 D N 4.076 123.913 120.400 -0.938 0.000 2.389 148 D HA 0.421 5.062 4.640 0.002 0.000 0.247 148 D C -0.005 176.167 176.300 -0.214 0.000 1.128 148 D CA 0.165 53.952 54.000 -0.355 0.000 0.884 148 D CB 1.676 42.502 40.800 0.044 0.000 1.194 148 D HN 0.622 nan 8.370 nan 0.000 0.441 149 I N -2.852 117.626 120.570 -0.153 0.000 3.195 149 I HA 0.630 4.801 4.170 0.002 0.000 0.313 149 I C -1.240 174.882 176.117 0.008 0.000 1.237 149 I CA -1.077 60.165 61.300 -0.098 0.000 0.963 149 I CB 2.455 40.345 38.000 -0.183 0.000 1.278 149 I HN 0.352 nan 8.210 nan 0.000 0.460 150 S N 1.165 116.923 115.700 0.097 0.000 2.668 150 S HA 0.717 5.188 4.470 0.002 0.000 0.277 150 S C 0.205 174.920 174.600 0.192 0.000 1.170 150 S CA 0.053 58.320 58.200 0.111 0.000 0.994 150 S CB 1.765 65.017 63.200 0.086 0.000 1.051 150 S HN 1.076 nan 8.310 nan 0.000 0.484 151 A N 4.585 127.558 122.820 0.256 0.000 2.067 151 A HA 0.149 4.470 4.320 0.002 0.000 0.217 151 A C 1.911 179.641 177.584 0.242 0.000 1.156 151 A CA 0.930 53.212 52.037 0.408 0.000 0.683 151 A CB -0.255 19.067 19.000 0.537 0.000 0.808 151 A HN 0.784 nan 8.150 nan 0.000 0.455 152 K N -0.826 119.528 120.400 -0.076 0.000 2.098 152 K HA -0.016 4.306 4.320 0.002 0.000 0.203 152 K C 2.244 178.658 176.600 -0.309 0.000 1.051 152 K CA 1.191 57.091 56.287 -0.646 0.000 0.957 152 K CB -0.067 31.868 32.500 -0.942 0.000 0.738 152 K HN 0.407 nan 8.250 nan 0.000 0.447 153 S N 0.249 115.867 115.700 -0.137 0.000 2.446 153 S HA -0.041 4.430 4.470 0.002 0.000 0.225 153 S C 0.212 174.801 174.600 -0.019 0.000 1.016 153 S CA 0.904 59.060 58.200 -0.074 0.000 0.943 153 S CB -0.191 62.995 63.200 -0.022 0.000 0.786 153 S HN 0.455 nan 8.310 nan 0.000 0.508 154 N N -0.867 117.854 118.700 0.036 0.000 2.828 154 N HA -0.209 4.532 4.740 0.002 0.000 0.248 154 N C -0.678 174.944 175.510 0.187 0.000 1.044 154 N CA 0.993 54.086 53.050 0.072 0.000 0.851 154 N CB -2.163 36.205 38.487 -0.198 0.000 1.136 154 N HN 0.611 nan 8.380 nan 0.000 0.572 155 Y N 2.082 122.407 120.300 0.041 0.000 2.605 155 Y HA 0.163 4.715 4.550 0.002 0.000 0.336 155 Y C 0.757 176.688 175.900 0.052 0.000 1.111 155 Y CA 0.124 58.243 58.100 0.031 0.000 1.422 155 Y CB -0.532 37.926 38.460 -0.003 0.000 1.193 155 Y HN 0.298 nan 8.280 nan 0.000 0.526 156 N N 4.399 122.874 118.700 -0.375 0.000 2.758 156 N HA -0.348 4.393 4.740 0.002 0.000 0.248 156 N C 0.657 176.157 175.510 -0.016 0.000 1.076 156 N CA 0.679 53.521 53.050 -0.346 0.000 0.696 156 N CB -1.574 36.541 38.487 -0.621 0.000 0.979 156 N HN 0.768 nan 8.380 nan 0.000 0.550 157 F N 0.674 120.626 119.950 0.004 0.000 2.115 157 F HA -0.253 4.275 4.527 0.001 0.000 0.300 157 F C 1.954 177.963 175.800 0.349 0.000 1.092 157 F CA 1.738 59.832 58.000 0.156 0.000 1.245 157 F CB 0.207 39.225 39.000 0.030 0.000 0.995 157 F HN 0.238 nan 8.300 nan 0.000 0.481 158 E N -1.003 119.315 120.200 0.197 0.000 2.490 158 E HA -0.031 4.320 4.350 0.002 0.000 0.209 158 E C 1.780 178.449 176.600 0.115 0.000 0.971 158 E CA -0.273 56.267 56.400 0.234 0.000 0.988 158 E CB 0.236 30.139 29.700 0.338 0.000 1.029 158 E HN 0.224 nan 8.360 nan 0.000 0.496 159 K N 1.234 121.546 120.400 -0.145 0.000 2.089 159 K HA -0.163 4.158 4.320 0.002 0.000 0.210 159 K C -0.839 175.533 176.600 -0.380 0.000 1.048 159 K CA 1.417 57.391 56.287 -0.523 0.000 0.926 159 K CB -1.347 30.392 32.500 -1.268 0.000 0.714 159 K HN 0.257 nan 8.250 nan 0.000 0.448 160 P HA -0.075 nan 4.420 nan 0.000 0.222 160 P C 1.394 178.599 177.300 -0.159 0.000 1.153 160 P CA 1.039 64.144 63.100 0.009 0.000 0.798 160 P CB -0.131 31.534 31.700 -0.057 0.000 0.796 161 F N -0.359 119.521 119.950 -0.117 0.000 2.206 161 F HA -0.067 4.461 4.527 0.002 0.000 0.298 161 F C 2.386 178.056 175.800 -0.217 0.000 1.090 161 F CA 0.769 58.595 58.000 -0.291 0.000 1.323 161 F CB -1.291 37.420 39.000 -0.482 0.000 1.028 161 F HN -0.182 nan 8.300 nan 0.000 0.492 162 L N -1.067 120.070 121.223 -0.144 0.000 2.046 162 L HA -0.198 4.143 4.340 0.002 0.000 0.208 162 L C 2.049 178.801 176.870 -0.197 0.000 1.077 162 L CA 1.712 56.196 54.840 -0.592 0.000 0.747 162 L CB -0.824 40.929 42.059 -0.510 0.000 0.896 162 L HN 0.332 nan 8.230 nan 0.000 0.432 163 W N -0.795 120.408 121.300 -0.161 0.000 2.518 163 W HA -0.066 4.595 4.660 0.002 0.000 0.273 163 W C 2.057 178.525 176.519 -0.086 0.000 1.247 163 W CA 1.129 58.437 57.345 -0.063 0.000 1.288 163 W CB 0.063 29.579 29.460 0.093 0.000 1.107 163 W HN 0.096 nan 8.180 nan 0.000 0.586 164 L N 0.156 121.461 121.223 0.136 0.000 2.023 164 L HA -0.135 4.206 4.340 0.002 0.000 0.205 164 L C 2.782 179.590 176.870 -0.103 0.000 1.073 164 L CA 1.393 56.235 54.840 0.004 0.000 0.745 164 L CB -1.412 40.656 42.059 0.014 0.000 0.900 164 L HN 0.003 nan 8.230 nan 0.000 0.435 165 A N 0.176 123.012 122.820 0.026 0.000 1.892 165 A HA -0.298 4.023 4.320 0.002 0.000 0.218 165 A C 2.294 179.780 177.584 -0.163 0.000 1.188 165 A CA 2.099 54.137 52.037 0.002 0.000 0.631 165 A CB -0.587 18.520 19.000 0.178 0.000 0.822 165 A HN 0.268 nan 8.150 nan 0.000 0.447 166 R N -0.749 119.606 120.500 -0.241 0.000 2.117 166 R HA -0.139 4.202 4.340 0.002 0.000 0.243 166 R C 2.187 178.279 176.300 -0.346 0.000 1.143 166 R CA 1.998 57.930 56.100 -0.280 0.000 0.968 166 R CB -0.249 29.855 30.300 -0.327 0.000 0.863 166 R HN 0.506 nan 8.270 nan 0.000 0.444 167 K N -0.321 119.789 120.400 -0.483 0.000 2.186 167 K HA 0.100 4.421 4.320 0.002 0.000 0.202 167 K C 1.631 178.037 176.600 -0.323 0.000 1.052 167 K CA 0.819 56.797 56.287 -0.514 0.000 0.965 167 K CB 0.154 32.188 32.500 -0.777 0.000 0.746 167 K HN 0.086 nan 8.250 nan 0.000 0.457 168 L N -0.114 120.917 121.223 -0.319 0.000 2.095 168 L HA 0.040 4.381 4.340 0.002 0.000 0.204 168 L C 1.800 178.580 176.870 -0.150 0.000 1.080 168 L CA 0.854 55.507 54.840 -0.313 0.000 0.759 168 L CB -0.125 41.495 42.059 -0.733 0.000 0.914 168 L HN 0.104 nan 8.230 nan 0.000 0.439 169 I N -0.466 120.029 120.570 -0.125 0.000 3.251 169 I HA 0.040 4.211 4.170 0.002 0.000 0.277 169 I C 1.446 177.537 176.117 -0.043 0.000 1.268 169 I CA 0.618 61.910 61.300 -0.013 0.000 1.449 169 I CB -0.354 37.662 38.000 0.027 0.000 1.083 169 I HN 0.414 nan 8.210 nan 0.000 0.464 170 G N 1.976 110.717 108.800 -0.099 0.000 2.176 170 G HA2 -0.297 3.664 3.960 0.002 0.000 0.252 170 G HA3 -0.297 3.664 3.960 0.002 0.000 0.252 170 G C -0.131 174.725 174.900 -0.074 0.000 1.024 170 G CA 0.445 45.491 45.100 -0.091 0.000 0.755 170 G HN 0.453 nan 8.290 nan 0.000 0.507 171 D N -0.454 119.897 120.400 -0.082 0.000 2.438 171 D HA 0.541 5.182 4.640 0.002 0.000 0.257 171 D C -0.822 175.433 176.300 -0.076 0.000 1.148 171 D CA -2.246 51.719 54.000 -0.058 0.000 0.902 171 D CB 1.232 42.015 40.800 -0.028 0.000 1.062 171 D HN 0.072 nan 8.370 nan 0.000 0.518 172 P HA -0.034 nan 4.420 nan 0.000 0.222 172 P C -0.046 177.224 177.300 -0.049 0.000 1.147 172 P CA 0.824 63.881 63.100 -0.073 0.000 0.790 172 P CB 0.141 31.812 31.700 -0.049 0.000 0.780 173 N N -0.838 117.843 118.700 -0.032 0.000 2.313 173 N HA 0.103 4.844 4.740 0.002 0.000 0.207 173 N C -0.013 175.487 175.510 -0.017 0.000 1.141 173 N CA -0.294 52.746 53.050 -0.017 0.000 0.830 173 N CB -0.340 38.146 38.487 -0.002 0.000 1.008 173 N HN 0.089 nan 8.380 nan 0.000 0.481 174 L N 1.648 122.846 121.223 -0.042 0.000 2.418 174 L HA 0.121 4.462 4.340 0.002 0.000 0.274 174 L C -0.308 176.524 176.870 -0.062 0.000 1.135 174 L CA 0.300 55.119 54.840 -0.034 0.000 0.870 174 L CB 0.361 42.391 42.059 -0.049 0.000 1.154 174 L HN 0.076 nan 8.230 nan 0.000 0.462 175 E N 4.772 124.985 120.200 0.022 0.000 2.199 175 E HA 0.312 4.663 4.350 0.002 0.000 0.269 175 E C -0.775 175.960 176.600 0.225 0.000 0.899 175 E CA -0.587 55.846 56.400 0.055 0.000 0.772 175 E CB 1.628 31.375 29.700 0.077 0.000 1.155 175 E HN 0.318 nan 8.360 nan 0.000 0.408 176 F N 0.000 120.005 119.950 0.091 0.000 2.286 176 F HA 0.000 4.528 4.527 0.001 0.000 0.279 176 F CA 0.000 58.085 58.000 0.142 0.000 1.383 176 F CB 0.000 39.089 39.000 0.148 0.000 1.145 176 F HN 0.000 nan 8.300 nan 0.000 0.574