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 3ghz_1_A DATA FIRST_RESID 0 DATA SEQUENCE AMRIGHGFDV HAFGGEGPII IGGVRIPYEK GLLAHSDGDV ALHALTDALL DATA SEQUENCE GAAALGDIGK LFPDTDPAFK GADSRELLRE AWRRIQAKGY TLGNVDVTII DATA SEQUENCE AQAPKMLPHI PQMRVFIAED LGCHMDEVNV KATTTEKLGF TGRGEGIACE DATA SEQUENCE AVALLMK 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.641 177.584 0.096 0.000 1.274 0 A CA 0.000 52.072 52.037 0.059 0.000 0.836 0 A CB 0.000 19.030 19.000 0.050 0.000 0.831 1 M N 2.485 122.138 119.600 0.089 0.000 2.537 1 M HA 0.700 5.180 4.480 0.000 0.000 0.324 1 M C 0.021 176.378 176.300 0.095 0.000 1.187 1 M CA -0.561 54.797 55.300 0.098 0.000 0.993 1 M CB 1.884 34.525 32.600 0.068 0.000 1.666 1 M HN 0.643 nan 8.290 nan 0.000 0.461 2 R N 2.399 122.949 120.500 0.082 0.000 2.673 2 R HA 0.690 5.030 4.340 0.000 0.000 0.281 2 R C -1.222 175.086 176.300 0.014 0.000 0.991 2 R CA -0.682 55.442 56.100 0.041 0.000 0.896 2 R CB 2.335 32.635 30.300 0.000 0.000 1.201 2 R HN 0.888 nan 8.270 nan 0.000 0.457 3 I N -2.044 118.534 120.570 0.014 0.000 2.750 3 I HA 0.929 5.099 4.170 0.000 0.000 0.308 3 I C -0.153 175.975 176.117 0.018 0.000 1.016 3 I CA -0.878 60.434 61.300 0.019 0.000 1.098 3 I CB 2.587 40.606 38.000 0.031 0.000 1.279 3 I HN 0.566 nan 8.210 nan 0.000 0.454 4 G N 2.373 111.194 108.800 0.035 0.000 2.696 4 G HA2 0.431 4.391 3.960 0.000 0.000 0.295 4 G HA3 0.431 4.391 3.960 0.000 0.000 0.295 4 G C -2.193 172.768 174.900 0.100 0.000 1.398 4 G CA -0.450 44.681 45.100 0.051 0.000 0.920 4 G HN 0.940 nan 8.290 nan 0.000 0.492 5 H N -0.183 118.899 119.070 0.019 0.000 2.679 5 H HA 0.723 5.279 4.556 0.000 0.000 0.360 5 H C -0.725 174.637 175.328 0.056 0.000 1.105 5 H CA -0.280 55.790 56.048 0.036 0.000 1.196 5 H CB 2.090 31.869 29.762 0.030 0.000 1.636 5 H HN 0.892 nan 8.280 nan 0.000 0.531 6 G N 2.834 111.289 108.800 -0.575 0.000 2.563 6 G HA2 0.494 4.454 3.960 0.000 0.000 0.302 6 G HA3 0.494 4.454 3.960 0.000 0.000 0.302 6 G C -2.270 172.438 174.900 -0.320 0.000 1.301 6 G CA -0.606 44.303 45.100 -0.319 0.000 0.965 6 G HN 0.406 nan 8.290 nan 0.000 0.480 7 F N 0.795 120.627 119.950 -0.197 0.000 2.596 7 F HA 0.656 5.183 4.527 0.000 0.000 0.311 7 F C -1.631 174.162 175.800 -0.012 0.000 1.116 7 F CA -0.744 57.210 58.000 -0.076 0.000 0.957 7 F CB 2.714 41.744 39.000 0.050 0.000 1.250 7 F HN 0.555 nan 8.300 nan 0.000 0.444 8 D N 2.947 122.963 120.400 -0.641 0.000 2.609 8 D HA 0.758 5.398 4.640 0.000 0.000 0.239 8 D C -1.885 174.061 176.300 -0.589 0.000 1.229 8 D CA -0.207 53.537 54.000 -0.426 0.000 0.808 8 D CB 2.794 43.529 40.800 -0.108 0.000 1.448 8 D HN 0.372 nan 8.370 nan 0.000 0.433 9 V N 2.276 121.945 119.914 -0.408 0.000 2.851 9 V HA 0.479 4.599 4.120 0.000 0.000 0.307 9 V C -1.046 174.748 176.094 -0.500 0.000 1.129 9 V CA -0.731 61.373 62.300 -0.325 0.000 0.932 9 V CB 2.235 33.925 31.823 -0.221 0.000 1.024 9 V HN 0.614 nan 8.190 nan 0.000 0.426 10 H N 1.645 120.627 119.070 -0.146 0.000 2.768 10 H HA 0.755 5.311 4.556 0.000 0.000 0.371 10 H C -0.080 175.109 175.328 -0.232 0.000 1.151 10 H CA -0.228 55.727 56.048 -0.155 0.000 1.165 10 H CB 2.422 32.105 29.762 -0.132 0.000 1.722 10 H HN 0.849 nan 8.280 nan 0.000 0.543 11 A N 2.550 125.331 122.820 -0.064 0.000 2.316 11 A HA 0.457 4.778 4.320 0.000 0.000 0.284 11 A C -0.586 176.941 177.584 -0.095 0.000 1.115 11 A CA -0.371 51.606 52.037 -0.098 0.000 0.812 11 A CB 0.036 19.020 19.000 -0.027 0.000 1.064 11 A HN 0.409 nan 8.150 nan 0.000 0.489 12 F N 0.763 120.778 119.950 0.108 0.000 2.459 12 F HA 0.532 5.059 4.527 0.000 0.000 0.346 12 F C 1.211 177.059 175.800 0.080 0.000 1.128 12 F CA 1.077 59.143 58.000 0.110 0.000 1.268 12 F CB 1.200 40.289 39.000 0.148 0.000 1.161 12 F HN 0.819 nan 8.300 nan 0.000 0.583 13 G N -0.147 108.826 108.800 0.289 0.000 2.387 13 G HA2 0.552 4.512 3.960 0.000 0.000 0.294 13 G HA3 0.552 4.512 3.960 0.000 0.000 0.294 13 G C -0.633 174.342 174.900 0.126 0.000 1.509 13 G CA 0.089 45.287 45.100 0.163 0.000 0.806 13 G HN 1.220 nan 8.290 nan 0.000 0.546 14 G N -0.541 108.305 108.800 0.077 0.000 2.697 14 G HA2 -0.008 3.952 3.960 0.000 0.000 0.240 14 G HA3 -0.008 3.952 3.960 0.000 0.000 0.240 14 G C -0.177 174.749 174.900 0.044 0.000 1.346 14 G CA 0.239 45.371 45.100 0.053 0.000 0.887 14 G HN 0.901 nan 8.290 nan 0.000 0.569 15 E N 0.222 120.440 120.200 0.030 0.000 2.231 15 E HA 0.504 4.854 4.350 0.000 0.000 0.277 15 E C 1.149 177.771 176.600 0.036 0.000 0.999 15 E CA -0.139 56.269 56.400 0.014 0.000 0.827 15 E CB 1.159 30.860 29.700 0.002 0.000 1.101 15 E HN 0.908 nan 8.360 nan 0.000 0.393 16 G N 2.955 111.776 108.800 0.034 0.000 2.750 16 G HA2 0.088 4.048 3.960 0.000 0.000 0.250 16 G HA3 0.088 4.048 3.960 0.000 0.000 0.250 16 G C -2.012 172.911 174.900 0.039 0.000 1.230 16 G CA -0.659 44.481 45.100 0.067 0.000 0.883 16 G HN 0.353 nan 8.290 nan 0.000 0.573 17 P HA 0.365 nan 4.420 nan 0.000 0.279 17 P C 0.052 177.388 177.300 0.060 0.000 1.276 17 P CA -0.455 62.678 63.100 0.054 0.000 0.801 17 P CB 1.048 32.759 31.700 0.019 0.000 1.127 18 I N -2.520 118.088 120.570 0.063 0.000 2.664 18 I HA 0.568 4.738 4.170 0.000 0.000 0.308 18 I C -0.361 175.735 176.117 -0.035 0.000 0.984 18 I CA -1.254 60.068 61.300 0.037 0.000 1.213 18 I CB 1.103 39.154 38.000 0.085 0.000 1.379 18 I HN 0.082 nan 8.210 nan 0.000 0.501 19 I N 5.189 125.720 120.570 -0.064 0.000 2.411 19 I HA 0.433 4.603 4.170 0.000 0.000 0.284 19 I C -0.795 175.255 176.117 -0.111 0.000 1.012 19 I CA -0.417 60.831 61.300 -0.088 0.000 1.119 19 I CB 1.566 39.506 38.000 -0.101 0.000 1.261 19 I HN 0.388 nan 8.210 nan 0.000 0.448 20 I N 4.907 125.422 120.570 -0.091 0.000 2.534 20 I HA 0.333 4.503 4.170 0.000 0.000 0.288 20 I C 0.922 177.016 176.117 -0.038 0.000 1.077 20 I CA -0.467 60.780 61.300 -0.088 0.000 1.051 20 I CB 1.394 39.345 38.000 -0.082 0.000 1.234 20 I HN 0.852 nan 8.210 nan 0.000 0.425 21 G N 4.401 113.175 108.800 -0.043 0.000 2.225 21 G HA2 -0.127 3.833 3.960 0.000 0.000 0.267 21 G HA3 -0.127 3.833 3.960 0.000 0.000 0.267 21 G C 1.061 176.023 174.900 0.104 0.000 1.024 21 G CA 0.799 45.908 45.100 0.016 0.000 0.784 21 G HN 1.737 nan 8.290 nan 0.000 0.507 22 G N -3.162 105.641 108.800 0.005 0.000 2.234 22 G HA2 -0.080 3.881 3.960 0.000 0.000 0.260 22 G HA3 -0.080 3.881 3.960 0.000 0.000 0.260 22 G C 0.482 175.422 174.900 0.067 0.000 0.987 22 G CA 0.622 45.674 45.100 -0.080 0.000 0.625 22 G HN 1.684 nan 8.290 nan 0.000 0.532 23 V N 1.223 121.247 119.914 0.184 0.000 2.439 23 V HA 0.501 4.622 4.120 0.000 0.000 0.282 23 V C 1.009 177.112 176.094 0.014 0.000 1.039 23 V CA -0.693 61.722 62.300 0.192 0.000 0.913 23 V CB 1.605 33.510 31.823 0.137 0.000 0.983 23 V HN 0.394 nan 8.190 nan 0.000 0.460 24 R N 4.606 125.117 120.500 0.018 0.000 2.242 24 R HA 0.455 4.796 4.340 0.000 0.000 0.334 24 R C -0.879 175.357 176.300 -0.107 0.000 1.071 24 R CA -0.119 55.960 56.100 -0.035 0.000 0.922 24 R CB 0.141 30.442 30.300 0.000 0.000 1.023 24 R HN 0.669 nan 8.270 nan 0.000 0.458 25 I N 7.524 127.991 120.570 -0.173 0.000 2.378 25 I HA 0.338 4.508 4.170 0.000 0.000 0.291 25 I C -1.940 174.132 176.117 -0.073 0.000 0.992 25 I CA -2.706 58.421 61.300 -0.289 0.000 1.154 25 I CB 1.985 39.718 38.000 -0.445 0.000 1.315 25 I HN 0.452 nan 8.210 nan 0.000 0.448 26 P HA 0.117 nan 4.420 nan 0.000 0.271 26 P C -1.391 176.012 177.300 0.172 0.000 1.216 26 P CA 0.271 63.413 63.100 0.070 0.000 0.776 26 P CB 0.747 32.488 31.700 0.068 0.000 0.881 27 Y N 0.568 120.848 120.300 -0.033 0.000 2.641 27 Y HA 0.115 4.665 4.550 0.001 0.000 0.333 27 Y C 0.809 176.671 175.900 -0.063 0.000 1.174 27 Y CA -0.792 57.276 58.100 -0.054 0.000 1.057 27 Y CB 1.094 39.517 38.460 -0.062 0.000 1.322 27 Y HN 0.257 nan 8.280 nan 0.000 0.457 28 E N 1.287 121.083 120.200 -0.673 0.000 2.333 28 E HA -0.015 4.336 4.350 0.000 0.000 0.198 28 E C -0.595 175.792 176.600 -0.355 0.000 1.007 28 E CA 1.230 57.333 56.400 -0.495 0.000 0.845 28 E CB 0.123 29.481 29.700 -0.570 0.000 0.766 28 E HN 0.353 nan 8.360 nan 0.000 0.507 29 K N -0.937 119.262 120.400 -0.335 0.000 2.482 29 K HA 0.592 4.912 4.320 0.000 0.000 0.257 29 K C -0.080 176.642 176.600 0.203 0.000 0.969 29 K CA -0.648 55.611 56.287 -0.047 0.000 0.842 29 K CB 2.225 34.678 32.500 -0.080 0.000 1.359 29 K HN 0.046 nan 8.250 nan 0.000 0.441 30 G N 0.608 109.533 108.800 0.209 0.000 2.557 30 G HA2 0.611 4.571 3.960 0.000 0.000 0.302 30 G HA3 0.611 4.571 3.960 0.000 0.000 0.302 30 G C -0.989 174.093 174.900 0.304 0.000 1.311 30 G CA -0.814 44.415 45.100 0.215 0.000 1.030 30 G HN 0.326 nan 8.290 nan 0.000 0.509 31 L N 0.009 121.324 121.223 0.153 0.000 2.317 31 L HA 0.399 4.739 4.340 0.000 0.000 0.281 31 L C -0.168 176.716 176.870 0.024 0.000 1.024 31 L CA -0.607 54.270 54.840 0.063 0.000 0.810 31 L CB 1.844 43.870 42.059 -0.056 0.000 1.240 31 L HN 0.222 nan 8.230 nan 0.000 0.427 32 L N 3.751 125.006 121.223 0.054 0.000 2.361 32 L HA 0.635 4.975 4.340 0.000 0.000 0.278 32 L C 0.215 177.125 176.870 0.067 0.000 1.113 32 L CA 0.054 54.930 54.840 0.061 0.000 0.849 32 L CB 0.693 42.801 42.059 0.082 0.000 1.155 32 L HN 0.780 nan 8.230 nan 0.000 0.452 33 A N 1.193 124.026 122.820 0.021 0.000 2.597 33 A HA 0.338 4.658 4.320 0.000 0.000 0.292 33 A C -0.230 177.408 177.584 0.089 0.000 1.057 33 A CA -0.581 51.463 52.037 0.012 0.000 0.674 33 A CB 0.855 19.605 19.000 -0.416 0.000 1.278 33 A HN 0.728 nan 8.150 nan 0.000 0.416 34 H N 1.144 120.243 119.070 0.049 0.000 2.333 34 H HA 0.060 4.616 4.556 0.000 0.000 0.302 34 H C 1.679 177.032 175.328 0.041 0.000 1.075 34 H CA 2.546 58.627 56.048 0.055 0.000 1.348 34 H CB 0.120 29.933 29.762 0.087 0.000 1.393 34 H HN 0.828 nan 8.280 nan 0.000 0.509 35 S N 0.060 115.798 115.700 0.064 0.000 2.549 35 S HA -0.038 4.432 4.470 0.000 0.000 0.260 35 S C 1.305 175.867 174.600 -0.065 0.000 1.217 35 S CA -0.085 58.104 58.200 -0.018 0.000 1.001 35 S CB 0.285 63.523 63.200 0.063 0.000 1.059 35 S HN 0.539 nan 8.310 nan 0.000 0.537 36 D N -1.135 119.221 120.400 -0.074 0.000 2.378 36 D HA 0.130 4.770 4.640 0.000 0.000 0.222 36 D C 1.340 177.533 176.300 -0.179 0.000 0.980 36 D CA 0.915 54.849 54.000 -0.110 0.000 0.907 36 D CB -1.089 39.647 40.800 -0.107 0.000 0.899 36 D HN 1.263 nan 8.370 nan 0.000 0.527 37 G N 0.229 108.872 108.800 -0.262 0.000 2.132 37 G HA2 -0.271 3.689 3.960 0.000 0.000 0.234 37 G HA3 -0.271 3.689 3.960 0.000 0.000 0.234 37 G C -0.195 174.397 174.900 -0.514 0.000 0.989 37 G CA 0.068 44.834 45.100 -0.555 0.000 0.676 37 G HN 0.515 nan 8.290 nan 0.000 0.522 38 D N 1.099 121.180 120.400 -0.531 0.000 2.455 38 D HA 0.343 4.983 4.640 0.000 0.000 0.234 38 D C 1.884 177.769 176.300 -0.692 0.000 1.224 38 D CA 0.286 53.991 54.000 -0.492 0.000 0.999 38 D CB 0.609 41.197 40.800 -0.354 0.000 1.072 38 D HN 0.134 nan 8.370 nan 0.000 0.514 39 V N 3.724 123.424 119.914 -0.357 0.000 2.490 39 V HA -0.244 3.876 4.120 0.000 0.000 0.250 39 V C 2.486 178.473 176.094 -0.177 0.000 1.061 39 V CA 1.893 64.081 62.300 -0.188 0.000 1.064 39 V CB -0.775 30.994 31.823 -0.090 0.000 0.670 39 V HN 0.574 nan 8.190 nan 0.000 0.461 40 A N 0.087 122.806 122.820 -0.168 0.000 1.872 40 A HA -0.047 4.273 4.320 0.000 0.000 0.214 40 A C 2.218 179.748 177.584 -0.090 0.000 1.187 40 A CA 1.495 53.466 52.037 -0.110 0.000 0.614 40 A CB -0.477 18.474 19.000 -0.081 0.000 0.826 40 A HN 0.479 nan 8.150 nan 0.000 0.442 41 L N -1.253 119.897 121.223 -0.121 0.000 2.141 41 L HA -0.190 4.151 4.340 0.000 0.000 0.209 41 L C 2.510 179.413 176.870 0.055 0.000 1.094 41 L CA 1.432 56.238 54.840 -0.056 0.000 0.763 41 L CB -0.888 41.127 42.059 -0.073 0.000 0.908 41 L HN 0.567 nan 8.230 nan 0.000 0.437 42 H N -0.375 118.675 119.070 -0.033 0.000 2.293 42 H HA -0.149 4.407 4.556 0.000 0.000 0.300 42 H C 2.385 177.695 175.328 -0.030 0.000 1.082 42 H CA 0.853 56.893 56.048 -0.013 0.000 1.308 42 H CB 0.069 29.838 29.762 0.011 0.000 1.375 42 H HN 0.387 nan 8.280 nan 0.000 0.495 43 A N 1.192 124.052 122.820 0.066 0.000 1.908 43 A HA -0.171 4.149 4.320 0.000 0.000 0.218 43 A C 2.318 179.886 177.584 -0.027 0.000 1.181 43 A CA 1.444 53.469 52.037 -0.020 0.000 0.627 43 A CB -0.655 18.293 19.000 -0.087 0.000 0.818 43 A HN 0.313 nan 8.150 nan 0.000 0.445 44 L N -0.119 121.092 121.223 -0.019 0.000 2.046 44 L HA -0.113 4.228 4.340 0.000 0.000 0.208 44 L C 2.417 179.285 176.870 -0.003 0.000 1.077 44 L CA 2.860 57.683 54.840 -0.029 0.000 0.747 44 L CB -1.178 40.855 42.059 -0.043 0.000 0.896 44 L HN 0.376 nan 8.230 nan 0.000 0.432 45 T N -0.609 113.968 114.554 0.038 0.000 2.746 45 T HA -0.166 4.184 4.350 0.000 0.000 0.267 45 T C 1.536 176.275 174.700 0.065 0.000 1.039 45 T CA 1.533 63.680 62.100 0.079 0.000 1.142 45 T CB -0.376 68.572 68.868 0.133 0.000 0.866 45 T HN 0.359 nan 8.240 nan 0.000 0.444 46 D N 1.104 121.530 120.400 0.043 0.000 2.144 46 D HA 0.013 4.654 4.640 0.000 0.000 0.199 46 D C 2.323 178.629 176.300 0.010 0.000 0.984 46 D CA 1.125 55.138 54.000 0.022 0.000 0.834 46 D CB -0.423 40.387 40.800 0.016 0.000 0.955 46 D HN 0.392 nan 8.370 nan 0.000 0.465 47 A N 0.330 123.143 122.820 -0.011 0.000 1.902 47 A HA -0.118 4.203 4.320 0.000 0.000 0.217 47 A C 2.375 179.964 177.584 0.009 0.000 1.181 47 A CA 0.909 52.939 52.037 -0.012 0.000 0.623 47 A CB -0.661 18.317 19.000 -0.036 0.000 0.818 47 A HN 0.223 nan 8.150 nan 0.000 0.443 48 L N -0.888 120.349 121.223 0.024 0.000 2.044 48 L HA -0.117 4.223 4.340 0.000 0.000 0.205 48 L C 2.525 179.426 176.870 0.053 0.000 1.075 48 L CA 0.936 55.814 54.840 0.064 0.000 0.747 48 L CB -0.511 41.621 42.059 0.121 0.000 0.903 48 L HN 0.341 nan 8.230 nan 0.000 0.435 49 L N -0.463 120.790 121.223 0.050 0.000 2.131 49 L HA -0.119 4.221 4.340 0.000 0.000 0.210 49 L C 2.616 179.479 176.870 -0.010 0.000 1.092 49 L CA 1.245 56.097 54.840 0.020 0.000 0.759 49 L CB -0.984 41.082 42.059 0.011 0.000 0.903 49 L HN 0.313 nan 8.230 nan 0.000 0.435 50 G N -0.562 108.237 108.800 -0.001 0.000 2.402 50 G HA2 -0.203 3.757 3.960 0.000 0.000 0.216 50 G HA3 -0.203 3.757 3.960 0.000 0.000 0.216 50 G C 1.771 176.656 174.900 -0.025 0.000 1.162 50 G CA 0.676 45.776 45.100 0.001 0.000 0.777 50 G HN 0.445 nan 8.290 nan 0.000 0.539 51 A N 0.889 123.681 122.820 -0.046 0.000 1.972 51 A HA 0.337 4.657 4.320 0.000 0.000 0.219 51 A C 2.557 180.003 177.584 -0.229 0.000 1.169 51 A CA 2.055 54.031 52.037 -0.102 0.000 0.635 51 A CB -0.412 18.528 19.000 -0.100 0.000 0.810 51 A HN 0.772 nan 8.150 nan 0.000 0.446 52 A N -1.773 120.898 122.820 -0.249 0.000 2.275 52 A HA 0.524 4.844 4.320 0.000 0.000 0.212 52 A C 1.373 178.912 177.584 -0.074 0.000 1.201 52 A CA 1.044 52.875 52.037 -0.344 0.000 0.843 52 A CB -0.810 18.039 19.000 -0.250 0.000 0.873 52 A HN 1.976 nan 8.150 nan 0.000 0.492 53 A N -1.058 121.737 122.820 -0.043 0.000 2.687 53 A HA -0.153 4.167 4.320 0.000 0.000 0.299 53 A C 0.489 178.076 177.584 0.006 0.000 1.497 53 A CA 1.170 53.207 52.037 -0.001 0.000 0.751 53 A CB -2.258 16.756 19.000 0.023 0.000 1.048 53 A HN 0.662 nan 8.150 nan 0.000 0.464 54 L N -0.828 120.391 121.223 -0.007 0.000 3.017 54 L HA 0.487 4.827 4.340 0.000 0.000 0.255 54 L C 1.620 178.471 176.870 -0.032 0.000 1.247 54 L CA 0.409 55.242 54.840 -0.011 0.000 1.038 54 L CB -0.255 41.800 42.059 -0.006 0.000 1.380 54 L HN 1.433 nan 8.230 nan 0.000 0.548 55 G N 1.661 110.445 108.800 -0.026 0.000 2.552 55 G HA2 -0.301 3.659 3.960 0.000 0.000 0.267 55 G HA3 -0.301 3.659 3.960 0.000 0.000 0.267 55 G C -0.587 174.290 174.900 -0.037 0.000 1.174 55 G CA 0.234 45.313 45.100 -0.035 0.000 0.955 55 G HN 0.542 nan 8.290 nan 0.000 0.546 56 D N -1.482 118.878 120.400 -0.066 0.000 2.692 56 D HA 0.474 5.114 4.640 0.000 0.000 0.290 56 D C 1.311 177.537 176.300 -0.124 0.000 1.281 56 D CA 0.045 54.006 54.000 -0.064 0.000 0.804 56 D CB -0.089 40.693 40.800 -0.031 0.000 1.331 56 D HN 1.392 nan 8.370 nan 0.000 0.432 57 I N -2.358 118.159 120.570 -0.088 0.000 2.676 57 I HA 0.204 4.374 4.170 0.000 0.000 0.259 57 I C 1.697 177.733 176.117 -0.135 0.000 1.194 57 I CA 1.050 62.284 61.300 -0.110 0.000 1.473 57 I CB -0.515 37.507 38.000 0.037 0.000 1.096 57 I HN 0.418 nan 8.210 nan 0.000 0.443 58 G N 1.690 110.432 108.800 -0.098 0.000 2.432 58 G HA2 -0.239 3.721 3.960 0.000 0.000 0.219 58 G HA3 -0.239 3.721 3.960 0.000 0.000 0.219 58 G C 1.755 176.597 174.900 -0.098 0.000 1.135 58 G CA 0.863 45.914 45.100 -0.082 0.000 0.767 58 G HN 0.480 nan 8.290 nan 0.000 0.550 59 K N -0.633 119.691 120.400 -0.127 0.000 2.067 59 K HA 0.143 4.464 4.320 0.000 0.000 0.203 59 K C 2.324 178.799 176.600 -0.208 0.000 1.048 59 K CA 0.257 56.468 56.287 -0.126 0.000 0.954 59 K CB -0.129 32.305 32.500 -0.109 0.000 0.737 59 K HN 0.172 nan 8.250 nan 0.000 0.444 60 L N 0.213 121.198 121.223 -0.398 0.000 2.109 60 L HA -0.016 4.325 4.340 0.000 0.000 0.207 60 L C 0.448 176.849 176.870 -0.780 0.000 1.086 60 L CA 1.405 55.816 54.840 -0.715 0.000 0.760 60 L CB -0.021 41.267 42.059 -1.285 0.000 0.910 60 L HN 0.089 nan 8.230 nan 0.000 0.437 61 F N -0.115 119.636 119.950 -0.331 0.000 2.564 61 F HA 0.381 4.908 4.527 0.000 0.000 0.329 61 F C -2.217 173.308 175.800 -0.459 0.000 1.458 61 F CA -3.107 54.401 58.000 -0.821 0.000 1.117 61 F CB -0.584 37.802 39.000 -1.024 0.000 1.383 61 F HN -0.112 nan 8.300 nan 0.000 0.571 62 P HA 0.104 nan 4.420 nan 0.000 0.271 62 P C 0.260 177.628 177.300 0.114 0.000 1.216 62 P CA 0.006 63.137 63.100 0.051 0.000 0.771 62 P CB 1.535 33.275 31.700 0.066 0.000 0.864 63 D N 1.080 121.470 120.400 -0.017 0.000 2.309 63 D HA -0.106 4.534 4.640 0.000 0.000 0.212 63 D C 1.696 177.724 176.300 -0.453 0.000 0.968 63 D CA 1.557 55.402 54.000 -0.259 0.000 0.882 63 D CB -0.476 40.187 40.800 -0.229 0.000 0.918 63 D HN 0.479 nan 8.370 nan 0.000 0.503 64 T N -2.295 112.173 114.554 -0.143 0.000 3.118 64 T HA -0.083 4.267 4.350 0.000 0.000 0.260 64 T C 0.708 175.404 174.700 -0.007 0.000 1.139 64 T CA -0.087 61.957 62.100 -0.093 0.000 1.085 64 T CB 0.162 69.010 68.868 -0.033 0.000 0.934 64 T HN -0.163 nan 8.240 nan 0.000 0.518 65 D N 2.925 123.387 120.400 0.104 0.000 2.347 65 D HA 0.218 4.858 4.640 0.000 0.000 0.235 65 D C -1.502 174.957 176.300 0.265 0.000 1.149 65 D CA -2.674 51.433 54.000 0.178 0.000 0.850 65 D CB 1.876 42.855 40.800 0.299 0.000 1.061 65 D HN 0.036 nan 8.370 nan 0.000 0.487 66 P HA -0.069 nan 4.420 nan 0.000 0.226 66 P C 0.979 178.295 177.300 0.026 0.000 1.153 66 P CA 0.442 63.648 63.100 0.178 0.000 0.777 66 P CB 0.187 31.935 31.700 0.080 0.000 0.794 67 A N -0.603 122.138 122.820 -0.132 0.000 2.019 67 A HA -0.136 4.184 4.320 0.000 0.000 0.219 67 A C 1.540 178.876 177.584 -0.412 0.000 1.164 67 A CA 1.159 52.994 52.037 -0.337 0.000 0.644 67 A CB -1.554 17.116 19.000 -0.549 0.000 0.805 67 A HN 0.113 nan 8.150 nan 0.000 0.449 68 F N -0.220 119.767 119.950 0.061 0.000 2.765 68 F HA 0.234 4.761 4.527 0.001 0.000 0.302 68 F C 0.936 176.520 175.800 -0.360 0.000 1.111 68 F CA -0.099 57.878 58.000 -0.038 0.000 1.359 68 F CB -0.268 38.810 39.000 0.131 0.000 1.097 68 F HN 0.026 nan 8.300 nan 0.000 0.577 69 K N 0.424 120.571 120.400 -0.421 0.000 2.416 69 K HA 0.333 4.653 4.320 0.000 0.000 0.283 69 K C 1.283 177.714 176.600 -0.281 0.000 1.037 69 K CA 0.935 56.827 56.287 -0.659 0.000 0.995 69 K CB 0.093 32.368 32.500 -0.376 0.000 0.938 69 K HN 0.360 nan 8.250 nan 0.000 0.475 70 G N 2.191 110.853 108.800 -0.229 0.000 2.155 70 G HA2 -0.320 3.640 3.960 0.000 0.000 0.257 70 G HA3 -0.320 3.640 3.960 0.000 0.000 0.257 70 G C 0.185 175.032 174.900 -0.089 0.000 0.983 70 G CA 0.159 45.186 45.100 -0.121 0.000 0.676 70 G HN 0.929 nan 8.290 nan 0.000 0.528 71 A N 0.026 122.803 122.820 -0.072 0.000 2.498 71 A HA 0.443 4.763 4.320 0.000 0.000 0.239 71 A C 0.589 178.139 177.584 -0.058 0.000 1.068 71 A CA 0.687 52.706 52.037 -0.030 0.000 0.766 71 A CB 0.332 19.365 19.000 0.055 0.000 1.003 71 A HN 0.540 nan 8.150 nan 0.000 0.497 72 D N 2.032 122.390 120.400 -0.070 0.000 2.339 72 D HA 0.175 4.816 4.640 0.000 0.000 0.256 72 D C 0.898 177.135 176.300 -0.105 0.000 1.214 72 D CA 0.291 54.234 54.000 -0.094 0.000 0.877 72 D CB 0.744 41.485 40.800 -0.099 0.000 1.111 72 D HN 0.298 nan 8.370 nan 0.000 0.478 73 S N 3.529 119.171 115.700 -0.095 0.000 2.507 73 S HA -0.058 4.412 4.470 0.000 0.000 0.235 73 S C 1.731 176.274 174.600 -0.095 0.000 0.988 73 S CA 0.420 58.578 58.200 -0.070 0.000 0.944 73 S CB 0.129 63.317 63.200 -0.021 0.000 0.762 73 S HN 0.516 nan 8.310 nan 0.000 0.526 74 R N 1.145 121.571 120.500 -0.123 0.000 2.093 74 R HA 0.041 4.381 4.340 0.000 0.000 0.224 74 R C 2.107 178.356 176.300 -0.085 0.000 1.101 74 R CA 0.922 56.952 56.100 -0.117 0.000 0.979 74 R CB -0.133 30.059 30.300 -0.181 0.000 0.877 74 R HN 0.501 nan 8.270 nan 0.000 0.441 75 E N 0.926 121.069 120.200 -0.095 0.000 2.077 75 E HA -0.164 4.186 4.350 0.000 0.000 0.193 75 E C 2.067 178.605 176.600 -0.103 0.000 0.989 75 E CA 0.983 57.340 56.400 -0.070 0.000 0.800 75 E CB -0.091 29.570 29.700 -0.065 0.000 0.746 75 E HN 0.286 nan 8.360 nan 0.000 0.452 76 L N 0.608 121.690 121.223 -0.235 0.000 2.012 76 L HA -0.210 4.131 4.340 0.000 0.000 0.210 76 L C 2.645 179.451 176.870 -0.107 0.000 1.073 76 L CA 0.602 55.148 54.840 -0.490 0.000 0.748 76 L CB -0.530 41.053 42.059 -0.793 0.000 0.891 76 L HN 0.183 nan 8.230 nan 0.000 0.431 77 L N 0.136 121.345 121.223 -0.022 0.000 2.012 77 L HA -0.209 4.131 4.340 0.000 0.000 0.210 77 L C 2.774 179.730 176.870 0.143 0.000 1.073 77 L CA 1.764 56.647 54.840 0.071 0.000 0.748 77 L CB -0.567 41.499 42.059 0.010 0.000 0.891 77 L HN 0.091 nan 8.230 nan 0.000 0.431 78 R N -0.655 119.908 120.500 0.104 0.000 2.081 78 R HA -0.210 4.130 4.340 0.000 0.000 0.235 78 R C 2.216 178.641 176.300 0.208 0.000 1.131 78 R CA 1.480 57.681 56.100 0.169 0.000 0.960 78 R CB -0.387 29.976 30.300 0.105 0.000 0.856 78 R HN 0.448 nan 8.270 nan 0.000 0.436 79 E N 1.029 121.334 120.200 0.175 0.000 2.051 79 E HA -0.165 4.185 4.350 0.000 0.000 0.192 79 E C 1.838 178.597 176.600 0.266 0.000 0.991 79 E CA 1.675 58.208 56.400 0.222 0.000 0.799 79 E CB -0.184 29.681 29.700 0.276 0.000 0.748 79 E HN 0.307 nan 8.360 nan 0.000 0.449 80 A N 0.925 123.948 122.820 0.338 0.000 1.883 80 A HA -0.203 4.117 4.320 0.000 0.000 0.217 80 A C 2.295 180.045 177.584 0.277 0.000 1.186 80 A CA 1.547 53.755 52.037 0.284 0.000 0.624 80 A CB -1.452 17.727 19.000 0.299 0.000 0.822 80 A HN 0.721 nan 8.150 nan 0.000 0.444 81 W N 0.508 121.859 121.300 0.085 0.000 2.402 81 W HA -0.133 4.527 4.660 0.000 0.000 0.286 81 W C 2.286 178.847 176.519 0.070 0.000 1.221 81 W CA 1.150 58.535 57.345 0.067 0.000 1.257 81 W CB -0.145 29.350 29.460 0.057 0.000 1.120 81 W HN 0.332 nan 8.180 nan 0.000 0.551 82 R N 0.188 120.730 120.500 0.071 0.000 2.096 82 R HA -0.193 4.147 4.340 0.000 0.000 0.240 82 R C 2.326 178.575 176.300 -0.086 0.000 1.139 82 R CA 1.963 58.033 56.100 -0.049 0.000 0.952 82 R CB -0.450 29.874 30.300 0.039 0.000 0.854 82 R HN 0.208 nan 8.270 nan 0.000 0.436 83 R N 0.089 120.582 120.500 -0.012 0.000 2.092 83 R HA -0.064 4.276 4.340 0.000 0.000 0.231 83 R C 2.294 178.567 176.300 -0.045 0.000 1.119 83 R CA 1.200 57.291 56.100 -0.014 0.000 0.970 83 R CB -0.302 30.010 30.300 0.020 0.000 0.864 83 R HN 0.236 nan 8.270 nan 0.000 0.440 84 I N 0.954 121.477 120.570 -0.078 0.000 2.202 84 I HA -0.263 3.908 4.170 0.000 0.000 0.242 84 I C 2.487 178.494 176.117 -0.184 0.000 1.091 84 I CA 1.363 62.615 61.300 -0.079 0.000 1.368 84 I CB -0.268 37.704 38.000 -0.047 0.000 1.058 84 I HN 0.171 nan 8.210 nan 0.000 0.410 85 Q N 0.606 120.090 119.800 -0.527 0.000 2.096 85 Q HA -0.224 4.117 4.340 0.000 0.000 0.204 85 Q C 2.465 178.333 176.000 -0.221 0.000 0.982 85 Q CA 1.753 57.277 55.803 -0.465 0.000 0.850 85 Q CB -0.349 28.020 28.738 -0.616 0.000 0.901 85 Q HN 0.596 nan 8.270 nan 0.000 0.422 86 A N 1.462 124.184 122.820 -0.165 0.000 1.978 86 A HA -0.201 4.119 4.320 0.000 0.000 0.220 86 A C 1.916 179.449 177.584 -0.084 0.000 1.170 86 A CA 1.346 53.323 52.037 -0.099 0.000 0.636 86 A CB -0.361 18.601 19.000 -0.064 0.000 0.810 86 A HN 0.143 nan 8.150 nan 0.000 0.448 87 K N -1.185 119.181 120.400 -0.056 0.000 2.551 87 K HA 0.124 4.444 4.320 0.000 0.000 0.192 87 K C 0.876 177.341 176.600 -0.225 0.000 1.027 87 K CA 0.613 56.870 56.287 -0.049 0.000 1.059 87 K CB -0.350 32.211 32.500 0.100 0.000 0.831 87 K HN 0.701 nan 8.250 nan 0.000 0.508 88 G N 0.081 108.738 108.800 -0.238 0.000 2.163 88 G HA2 -0.231 3.730 3.960 0.000 0.000 0.213 88 G HA3 -0.231 3.730 3.960 0.000 0.000 0.213 88 G C -0.543 174.129 174.900 -0.380 0.000 0.991 88 G CA -0.346 44.561 45.100 -0.323 0.000 0.653 88 G HN 0.210 nan 8.290 nan 0.000 0.518 89 Y N 1.420 121.654 120.300 -0.110 0.000 2.352 89 Y HA 0.639 5.189 4.550 0.000 0.000 0.326 89 Y C 1.059 176.907 175.900 -0.088 0.000 1.166 89 Y CA 0.138 58.193 58.100 -0.074 0.000 1.182 89 Y CB 1.809 40.238 38.460 -0.052 0.000 1.216 89 Y HN 0.306 nan 8.280 nan 0.000 0.474 90 T N 0.168 114.851 114.554 0.216 0.000 2.924 90 T HA 0.540 4.890 4.350 0.000 0.000 0.291 90 T C -0.964 173.958 174.700 0.369 0.000 1.045 90 T CA -1.010 61.239 62.100 0.250 0.000 1.015 90 T CB 1.447 70.414 68.868 0.166 0.000 1.103 90 T HN 0.464 nan 8.240 nan 0.000 0.496 91 L N 2.348 123.846 121.223 0.459 0.000 2.455 91 L HA 0.539 4.879 4.340 0.000 0.000 0.272 91 L C 1.149 178.127 176.870 0.179 0.000 1.174 91 L CA 0.829 55.862 54.840 0.323 0.000 0.869 91 L CB 0.396 42.569 42.059 0.190 0.000 1.130 91 L HN 1.003 nan 8.230 nan 0.000 0.474 92 G N 4.124 113.003 108.800 0.132 0.000 2.664 92 G HA2 0.074 4.034 3.960 0.000 0.000 0.216 92 G HA3 0.074 4.034 3.960 0.000 0.000 0.216 92 G C 0.064 174.998 174.900 0.056 0.000 1.243 92 G CA 0.558 45.710 45.100 0.086 0.000 0.859 92 G HN 0.789 nan 8.290 nan 0.000 0.574 93 N N -1.391 117.330 118.700 0.036 0.000 2.961 93 N HA 0.369 5.110 4.740 0.000 0.000 0.245 93 N C -1.387 174.118 175.510 -0.008 0.000 1.404 93 N CA -0.124 52.933 53.050 0.011 0.000 0.880 93 N CB 2.063 40.560 38.487 0.017 0.000 1.461 93 N HN 0.726 nan 8.380 nan 0.000 0.510 94 V N -2.284 117.614 119.914 -0.027 0.000 2.914 94 V HA 0.784 4.904 4.120 0.000 0.000 0.314 94 V C -1.348 174.734 176.094 -0.020 0.000 1.084 94 V CA -0.598 61.682 62.300 -0.033 0.000 0.963 94 V CB 1.751 33.531 31.823 -0.072 0.000 1.025 94 V HN 0.868 nan 8.190 nan 0.000 0.432 95 D N 1.659 122.052 120.400 -0.012 0.000 2.863 95 D HA 0.694 5.334 4.640 0.000 0.000 0.245 95 D C -1.270 175.026 176.300 -0.006 0.000 1.211 95 D CA -0.169 53.829 54.000 -0.004 0.000 0.888 95 D CB 2.242 43.048 40.800 0.010 0.000 1.483 95 D HN 0.643 nan 8.370 nan 0.000 0.533 96 V N 2.618 122.526 119.914 -0.010 0.000 2.604 96 V HA 0.627 4.747 4.120 0.000 0.000 0.305 96 V C -0.127 175.965 176.094 -0.004 0.000 1.043 96 V CA -0.640 61.651 62.300 -0.015 0.000 0.888 96 V CB 2.180 33.987 31.823 -0.026 0.000 0.995 96 V HN 0.676 nan 8.190 nan 0.000 0.429 97 T N 5.413 119.968 114.554 0.002 0.000 2.892 97 T HA 0.570 4.921 4.350 0.000 0.000 0.311 97 T C -0.297 174.403 174.700 -0.000 0.000 1.033 97 T CA -0.120 61.986 62.100 0.011 0.000 0.991 97 T CB 0.549 69.439 68.868 0.036 0.000 0.981 97 T HN 0.375 nan 8.240 nan 0.000 0.457 98 I N 3.747 124.310 120.570 -0.012 0.000 2.441 98 I HA 0.361 4.531 4.170 0.000 0.000 0.287 98 I C -0.012 176.093 176.117 -0.019 0.000 1.049 98 I CA -0.414 60.870 61.300 -0.026 0.000 1.381 98 I CB 0.796 38.780 38.000 -0.028 0.000 1.409 98 I HN 0.494 nan 8.210 nan 0.000 0.523 99 I N 6.743 127.295 120.570 -0.029 0.000 2.390 99 I HA 0.641 4.811 4.170 0.000 0.000 0.283 99 I C -0.123 175.967 176.117 -0.044 0.000 1.016 99 I CA -0.133 61.149 61.300 -0.030 0.000 1.151 99 I CB 1.078 39.066 38.000 -0.020 0.000 1.293 99 I HN 0.655 nan 8.210 nan 0.000 0.458 100 A N 4.378 127.182 122.820 -0.027 0.000 2.566 100 A HA 0.459 4.779 4.320 0.000 0.000 0.297 100 A C -0.066 177.524 177.584 0.009 0.000 1.059 100 A CA -0.494 51.541 52.037 -0.003 0.000 0.691 100 A CB 1.959 20.957 19.000 -0.003 0.000 1.282 100 A HN 0.544 nan 8.150 nan 0.000 0.401 101 Q N 0.672 120.496 119.800 0.038 0.000 2.187 101 Q HA 0.465 4.805 4.340 0.000 0.000 0.199 101 Q C 0.399 176.419 176.000 0.034 0.000 0.957 101 Q CA 1.992 57.818 55.803 0.039 0.000 0.857 101 Q CB 0.207 28.983 28.738 0.064 0.000 0.929 101 Q HN 1.828 nan 8.270 nan 0.000 0.453 102 A N -0.484 122.345 122.820 0.015 0.000 2.590 102 A HA 0.543 4.864 4.320 0.000 0.000 0.294 102 A C -2.842 174.548 177.584 -0.323 0.000 1.046 102 A CA -1.158 50.848 52.037 -0.051 0.000 0.684 102 A CB 0.588 19.635 19.000 0.079 0.000 1.279 102 A HN 0.062 nan 8.150 nan 0.000 0.415 103 P HA 0.280 nan 4.420 nan 0.000 0.275 103 P C -0.931 176.341 177.300 -0.046 0.000 1.266 103 P CA -0.238 62.746 63.100 -0.192 0.000 0.793 103 P CB 0.465 32.053 31.700 -0.187 0.000 1.074 104 K N 0.954 121.376 120.400 0.037 0.000 2.379 104 K HA 0.142 4.462 4.320 0.000 0.000 0.284 104 K C 1.227 177.891 176.600 0.108 0.000 1.044 104 K CA -0.052 56.266 56.287 0.051 0.000 0.974 104 K CB 0.411 32.938 32.500 0.045 0.000 0.962 104 K HN 0.375 nan 8.250 nan 0.000 0.474 105 M N 2.401 122.046 119.600 0.075 0.000 2.545 105 M HA 0.007 4.488 4.480 0.000 0.000 0.264 105 M C 1.850 178.192 176.300 0.070 0.000 1.155 105 M CA 0.844 56.212 55.300 0.114 0.000 1.162 105 M CB -0.530 32.098 32.600 0.048 0.000 1.330 105 M HN 0.585 nan 8.290 nan 0.000 0.479 106 L N 0.614 121.842 121.223 0.008 0.000 2.129 106 L HA -0.192 4.148 4.340 0.000 0.000 0.212 106 L C -0.501 176.313 176.870 -0.094 0.000 1.087 106 L CA 1.553 56.375 54.840 -0.030 0.000 0.757 106 L CB -1.865 40.174 42.059 -0.033 0.000 0.896 106 L HN 0.188 nan 8.230 nan 0.000 0.434 107 P HA -0.117 nan 4.420 nan 0.000 0.223 107 P C 1.071 178.103 177.300 -0.447 0.000 1.151 107 P CA 1.250 64.138 63.100 -0.354 0.000 0.787 107 P CB 0.005 31.398 31.700 -0.511 0.000 0.788 108 H N -1.961 117.091 119.070 -0.030 0.000 2.592 108 H HA 0.239 4.795 4.556 0.000 0.000 0.265 108 H C 1.948 177.248 175.328 -0.048 0.000 0.955 108 H CA 0.203 56.230 56.048 -0.036 0.000 1.175 108 H CB -0.093 29.658 29.762 -0.019 0.000 1.433 108 H HN 0.180 nan 8.280 nan 0.000 0.537 109 I N 1.332 121.912 120.570 0.017 0.000 2.226 109 I HA -0.150 4.021 4.170 0.000 0.000 0.245 109 I C -0.584 175.512 176.117 -0.036 0.000 1.100 109 I CA 0.861 62.160 61.300 -0.001 0.000 1.374 109 I CB -0.886 37.109 38.000 -0.009 0.000 1.057 109 I HN 0.134 nan 8.210 nan 0.000 0.413 110 P HA -0.213 nan 4.420 nan 0.000 0.215 110 P C 1.496 178.720 177.300 -0.126 0.000 1.153 110 P CA 1.299 64.349 63.100 -0.083 0.000 0.853 110 P CB 0.039 31.689 31.700 -0.085 0.000 0.788 111 Q N -0.918 118.792 119.800 -0.150 0.000 2.172 111 Q HA -0.042 4.299 4.340 0.000 0.000 0.200 111 Q C 2.027 177.823 176.000 -0.339 0.000 0.964 111 Q CA 1.472 57.093 55.803 -0.303 0.000 0.855 111 Q CB -0.849 27.713 28.738 -0.294 0.000 0.918 111 Q HN 0.150 nan 8.270 nan 0.000 0.444 112 M N -0.525 119.012 119.600 -0.105 0.000 2.108 112 M HA -0.192 4.288 4.480 0.000 0.000 0.261 112 M C 2.092 178.387 176.300 -0.008 0.000 1.066 112 M CA 1.786 57.096 55.300 0.017 0.000 1.107 112 M CB -0.218 32.406 32.600 0.039 0.000 1.356 112 M HN 0.145 nan 8.290 nan 0.000 0.406 113 R N -0.340 120.126 120.500 -0.057 0.000 2.092 113 R HA -0.076 4.264 4.340 0.000 0.000 0.231 113 R C 2.172 178.428 176.300 -0.074 0.000 1.119 113 R CA 1.125 57.191 56.100 -0.056 0.000 0.970 113 R CB -0.598 29.665 30.300 -0.061 0.000 0.864 113 R HN 0.229 nan 8.270 nan 0.000 0.440 114 V N 0.652 120.484 119.914 -0.136 0.000 2.261 114 V HA -0.253 3.867 4.120 0.000 0.000 0.246 114 V C 2.016 178.090 176.094 -0.033 0.000 1.047 114 V CA 1.769 63.979 62.300 -0.150 0.000 1.015 114 V CB -0.525 31.143 31.823 -0.258 0.000 0.642 114 V HN 0.129 nan 8.190 nan 0.000 0.446 115 F N -0.193 119.728 119.950 -0.048 0.000 2.134 115 F HA -0.091 4.436 4.527 0.000 0.000 0.299 115 F C 2.203 177.965 175.800 -0.063 0.000 1.097 115 F CA 1.009 58.980 58.000 -0.048 0.000 1.264 115 F CB -0.918 38.056 39.000 -0.044 0.000 1.001 115 F HN 0.078 nan 8.300 nan 0.000 0.479 116 I N -0.295 120.349 120.570 0.123 0.000 2.179 116 I HA -0.297 3.874 4.170 0.000 0.000 0.242 116 I C 2.598 178.687 176.117 -0.046 0.000 1.088 116 I CA 1.306 62.608 61.300 0.004 0.000 1.357 116 I CB -0.774 37.208 38.000 -0.030 0.000 1.051 116 I HN 0.062 nan 8.210 nan 0.000 0.409 117 A N 0.054 122.851 122.820 -0.038 0.000 1.933 117 A HA -0.265 4.055 4.320 0.000 0.000 0.218 117 A C 2.306 179.874 177.584 -0.028 0.000 1.175 117 A CA 1.901 53.904 52.037 -0.056 0.000 0.628 117 A CB -0.624 18.331 19.000 -0.076 0.000 0.814 117 A HN 0.505 nan 8.150 nan 0.000 0.444 118 E N -0.176 120.030 120.200 0.010 0.000 2.031 118 E HA -0.232 4.118 4.350 0.000 0.000 0.193 118 E C 1.233 177.852 176.600 0.032 0.000 0.994 118 E CA 1.385 57.808 56.400 0.038 0.000 0.800 118 E CB -0.129 29.622 29.700 0.085 0.000 0.752 118 E HN 0.525 nan 8.360 nan 0.000 0.447 119 D N 0.221 120.628 120.400 0.012 0.000 2.178 119 D HA -0.124 4.516 4.640 0.000 0.000 0.201 119 D C 1.717 177.990 176.300 -0.046 0.000 0.980 119 D CA 0.861 54.859 54.000 -0.004 0.000 0.842 119 D CB 0.035 40.816 40.800 -0.032 0.000 0.948 119 D HN 0.287 nan 8.370 nan 0.000 0.472 120 L N -0.573 120.546 121.223 -0.172 0.000 2.607 120 L HA 0.235 4.575 4.340 0.000 0.000 0.228 120 L C 1.143 178.020 176.870 0.012 0.000 1.123 120 L CA 0.021 54.611 54.840 -0.416 0.000 0.890 120 L CB 0.019 41.667 42.059 -0.685 0.000 1.103 120 L HN -0.004 nan 8.230 nan 0.000 0.468 121 G N 1.393 110.241 108.800 0.080 0.000 2.356 121 G HA2 -0.306 3.654 3.960 0.000 0.000 0.296 121 G HA3 -0.306 3.654 3.960 0.000 0.000 0.296 121 G C 0.194 175.165 174.900 0.118 0.000 1.022 121 G CA 0.417 45.596 45.100 0.131 0.000 0.961 121 G HN 0.531 nan 8.290 nan 0.000 0.510 122 C N -2.029 117.305 119.300 0.057 0.000 3.028 122 C HA 0.883 5.343 4.460 0.000 0.000 0.338 122 C C 0.690 175.720 174.990 0.067 0.000 1.366 122 C CA -1.611 57.451 59.018 0.073 0.000 1.610 122 C CB 1.677 29.438 27.740 0.035 0.000 2.063 122 C HN 0.600 nan 8.230 nan 0.000 0.463 123 H N 0.451 119.529 119.070 0.013 0.000 2.551 123 H HA 0.222 4.779 4.556 0.001 0.000 0.358 123 H C 0.885 176.208 175.328 -0.008 0.000 1.151 123 H CA 0.164 56.216 56.048 0.006 0.000 1.374 123 H CB 1.224 30.992 29.762 0.010 0.000 1.473 123 H HN 0.837 nan 8.280 nan 0.000 0.574 124 M N 2.149 121.518 119.600 -0.386 0.000 2.267 124 M HA -0.168 4.312 4.480 0.000 0.000 0.263 124 M C 0.701 177.052 176.300 0.085 0.000 1.063 124 M CA 1.344 56.550 55.300 -0.156 0.000 1.090 124 M CB -0.030 32.423 32.600 -0.245 0.000 1.392 124 M HN 0.572 nan 8.290 nan 0.000 0.422 125 D N 0.519 121.187 120.400 0.446 0.000 2.378 125 D HA -0.118 4.522 4.640 0.000 0.000 0.222 125 D C 1.173 177.544 176.300 0.119 0.000 0.980 125 D CA 0.862 55.013 54.000 0.253 0.000 0.907 125 D CB -0.050 40.852 40.800 0.170 0.000 0.899 125 D HN 0.561 nan 8.370 nan 0.000 0.527 126 E N -0.088 120.176 120.200 0.108 0.000 2.501 126 E HA 0.105 4.456 4.350 0.000 0.000 0.200 126 E C -0.115 176.491 176.600 0.009 0.000 1.016 126 E CA -0.022 56.406 56.400 0.047 0.000 0.921 126 E CB 0.878 30.605 29.700 0.045 0.000 1.034 126 E HN -0.033 nan 8.360 nan 0.000 0.468 127 V N 1.779 121.696 119.914 0.005 0.000 2.487 127 V HA 0.335 4.455 4.120 0.000 0.000 0.298 127 V C -0.812 175.275 176.094 -0.012 0.000 1.028 127 V CA -0.958 61.329 62.300 -0.021 0.000 0.860 127 V CB 1.546 33.346 31.823 -0.039 0.000 0.991 127 V HN 0.101 nan 8.190 nan 0.000 0.427 128 N N 3.073 121.765 118.700 -0.013 0.000 2.296 128 N HA 0.739 5.480 4.740 0.000 0.000 0.294 128 N C -1.417 174.086 175.510 -0.013 0.000 1.033 128 N CA -0.322 52.722 53.050 -0.009 0.000 0.839 128 N CB 2.147 40.633 38.487 -0.001 0.000 1.395 128 N HN 0.401 nan 8.380 nan 0.000 0.479 129 V N 2.781 122.688 119.914 -0.012 0.000 2.656 129 V HA 0.554 4.674 4.120 0.000 0.000 0.307 129 V C -0.439 175.652 176.094 -0.006 0.000 1.051 129 V CA -0.731 61.563 62.300 -0.010 0.000 0.893 129 V CB 1.762 33.578 31.823 -0.011 0.000 0.999 129 V HN 0.632 nan 8.190 nan 0.000 0.426 130 K N 2.402 122.800 120.400 -0.004 0.000 2.395 130 K HA 0.938 5.258 4.320 0.000 0.000 0.247 130 K C -0.841 175.758 176.600 -0.001 0.000 0.973 130 K CA -0.779 55.507 56.287 -0.001 0.000 0.828 130 K CB 2.772 35.274 32.500 0.003 0.000 1.272 130 K HN 0.786 nan 8.250 nan 0.000 0.439 131 A N 0.657 123.477 122.820 -0.000 0.000 2.401 131 A HA 0.747 5.067 4.320 0.000 0.000 0.310 131 A C -1.021 176.563 177.584 -0.000 0.000 1.075 131 A CA -0.608 51.428 52.037 -0.001 0.000 0.746 131 A CB 2.088 21.089 19.000 0.001 0.000 1.277 131 A HN 0.526 nan 8.150 nan 0.000 0.425 132 T N -0.122 114.431 114.554 -0.002 0.000 2.923 132 T HA 0.640 4.990 4.350 0.000 0.000 0.311 132 T C -0.640 174.056 174.700 -0.007 0.000 1.183 132 T CA 0.098 62.197 62.100 -0.002 0.000 1.020 132 T CB 1.685 70.554 68.868 0.003 0.000 1.165 132 T HN 1.156 nan 8.240 nan 0.000 0.482 133 T N 0.291 114.841 114.554 -0.007 0.000 2.945 133 T HA 0.560 4.910 4.350 0.000 0.000 0.286 133 T C 1.151 175.839 174.700 -0.019 0.000 1.025 133 T CA 0.057 62.150 62.100 -0.012 0.000 1.039 133 T CB 1.150 70.016 68.868 -0.003 0.000 1.068 133 T HN 0.784 nan 8.240 nan 0.000 0.497 134 T N 0.239 114.775 114.554 -0.030 0.000 3.186 134 T HA 0.256 4.607 4.350 0.000 0.000 0.257 134 T C -0.025 174.661 174.700 -0.023 0.000 1.029 134 T CA -0.318 61.759 62.100 -0.038 0.000 0.916 134 T CB -0.294 68.528 68.868 -0.076 0.000 1.041 134 T HN 0.790 nan 8.240 nan 0.000 0.562 135 E N 2.150 122.344 120.200 -0.011 0.000 2.297 135 E HA -0.202 4.148 4.350 0.000 0.000 0.228 135 E C 0.082 176.682 176.600 0.000 0.000 1.213 135 E CA 0.646 57.044 56.400 -0.003 0.000 0.712 135 E CB -1.458 28.240 29.700 -0.003 0.000 1.202 135 E HN 0.642 nan 8.360 nan 0.000 0.376 136 K N -2.868 117.535 120.400 0.004 0.000 3.472 136 K HA -0.208 4.112 4.320 0.000 0.000 0.315 136 K C 0.534 177.139 176.600 0.008 0.000 1.320 136 K CA 1.124 57.419 56.287 0.013 0.000 0.962 136 K CB -1.795 30.715 32.500 0.018 0.000 1.251 136 K HN 0.413 nan 8.250 nan 0.000 0.443 137 L N 0.514 121.733 121.223 -0.008 0.000 2.334 137 L HA 0.590 4.930 4.340 0.000 0.000 0.275 137 L C 1.355 178.204 176.870 -0.035 0.000 1.036 137 L CA 0.341 55.175 54.840 -0.010 0.000 0.807 137 L CB 1.508 43.559 42.059 -0.012 0.000 1.231 137 L HN 0.400 nan 8.230 nan 0.000 0.438 138 G N 1.493 110.286 108.800 -0.011 0.000 2.750 138 G HA2 -0.343 3.618 3.960 0.000 0.000 0.228 138 G HA3 -0.343 3.618 3.960 0.000 0.000 0.228 138 G C 0.113 175.012 174.900 -0.000 0.000 1.367 138 G CA 0.408 45.496 45.100 -0.020 0.000 0.871 138 G HN 0.849 nan 8.290 nan 0.000 0.560 139 F N -0.677 119.305 119.950 0.054 0.000 2.234 139 F HA 0.048 4.575 4.527 0.000 0.000 0.299 139 F C 2.709 178.552 175.800 0.072 0.000 1.087 139 F CA 2.163 60.198 58.000 0.059 0.000 1.340 139 F CB -1.095 37.933 39.000 0.047 0.000 1.031 139 F HN 0.802 nan 8.300 nan 0.000 0.500 140 T N -2.137 112.168 114.554 -0.415 0.000 2.857 140 T HA 0.102 4.452 4.350 0.000 0.000 0.266 140 T C 2.188 176.880 174.700 -0.013 0.000 1.048 140 T CA 0.875 62.877 62.100 -0.164 0.000 1.139 140 T CB -1.224 67.464 68.868 -0.300 0.000 0.874 140 T HN 0.382 nan 8.240 nan 0.000 0.455 141 G N 1.269 110.040 108.800 -0.048 0.000 2.408 141 G HA2 -0.087 3.873 3.960 0.000 0.000 0.217 141 G HA3 -0.087 3.873 3.960 0.000 0.000 0.217 141 G C 1.827 176.759 174.900 0.053 0.000 1.150 141 G CA -0.054 45.048 45.100 0.004 0.000 0.776 141 G HN 0.490 nan 8.290 nan 0.000 0.542 142 R N 0.157 120.705 120.500 0.079 0.000 2.339 142 R HA 0.145 4.485 4.340 0.000 0.000 0.199 142 R C 1.657 178.046 176.300 0.149 0.000 1.018 142 R CA 0.452 56.615 56.100 0.106 0.000 1.036 142 R CB -0.044 30.326 30.300 0.116 0.000 0.899 142 R HN 0.389 nan 8.270 nan 0.000 0.473 143 G N 1.377 110.296 108.800 0.198 0.000 2.160 143 G HA2 -0.292 3.669 3.960 0.000 0.000 0.244 143 G HA3 -0.292 3.669 3.960 0.000 0.000 0.244 143 G C 0.381 175.550 174.900 0.449 0.000 1.022 143 G CA 0.404 45.681 45.100 0.294 0.000 0.741 143 G HN 0.450 nan 8.290 nan 0.000 0.508 144 E N -0.736 119.704 120.200 0.401 0.000 2.318 144 E HA 0.395 4.745 4.350 0.000 0.000 0.193 144 E C 1.523 178.322 176.600 0.332 0.000 0.998 144 E CA 0.687 57.312 56.400 0.375 0.000 0.859 144 E CB 0.390 30.255 29.700 0.275 0.000 0.812 144 E HN 0.871 nan 8.360 nan 0.000 0.492 145 G N 0.038 108.984 108.800 0.244 0.000 2.488 145 G HA2 0.517 4.477 3.960 0.000 0.000 0.301 145 G HA3 0.517 4.477 3.960 0.000 0.000 0.301 145 G C -1.716 173.100 174.900 -0.141 0.000 1.339 145 G CA -0.875 44.092 45.100 -0.222 0.000 0.803 145 G HN -0.020 nan 8.290 nan 0.000 0.482 146 I N 0.380 120.818 120.570 -0.220 0.000 2.647 146 I HA 0.664 4.834 4.170 0.000 0.000 0.295 146 I C 0.168 176.253 176.117 -0.054 0.000 1.078 146 I CA -0.951 60.276 61.300 -0.121 0.000 1.048 146 I CB 2.190 40.073 38.000 -0.195 0.000 1.239 146 I HN 0.817 nan 8.210 nan 0.000 0.421 147 A N 4.598 127.380 122.820 -0.065 0.000 2.386 147 A HA 0.906 5.227 4.320 0.000 0.000 0.308 147 A C -1.317 176.156 177.584 -0.185 0.000 1.128 147 A CA -0.405 51.534 52.037 -0.164 0.000 0.789 147 A CB 1.680 20.627 19.000 -0.089 0.000 1.325 147 A HN 0.765 nan 8.150 nan 0.000 0.437 148 C N 0.307 119.425 119.300 -0.303 0.000 2.880 148 C HA 0.667 5.127 4.460 0.000 0.000 0.320 148 C C -0.406 174.485 174.990 -0.165 0.000 1.176 148 C CA -0.660 58.255 59.018 -0.172 0.000 1.390 148 C CB 1.473 29.131 27.740 -0.138 0.000 1.846 148 C HN 0.943 nan 8.230 nan 0.000 0.478 149 E N 0.787 120.984 120.200 -0.005 0.000 2.281 149 E HA 0.834 5.185 4.350 0.000 0.000 0.262 149 E C -0.717 175.862 176.600 -0.034 0.000 0.933 149 E CA -0.653 55.776 56.400 0.049 0.000 0.809 149 E CB 2.425 32.246 29.700 0.203 0.000 1.242 149 E HN 0.834 nan 8.360 nan 0.000 0.418 150 A N 0.606 123.359 122.820 -0.113 0.000 2.589 150 A HA 0.582 4.903 4.320 0.000 0.000 0.296 150 A C -1.036 176.509 177.584 -0.064 0.000 1.062 150 A CA -0.723 51.270 52.037 -0.072 0.000 0.686 150 A CB 1.352 20.308 19.000 -0.074 0.000 1.282 150 A HN 0.378 nan 8.150 nan 0.000 0.404 151 V N -1.632 118.285 119.914 0.004 0.000 2.864 151 V HA 1.035 5.155 4.120 0.000 0.000 0.314 151 V C -0.034 176.068 176.094 0.013 0.000 1.073 151 V CA -0.346 61.977 62.300 0.039 0.000 0.956 151 V CB 1.271 33.143 31.823 0.082 0.000 1.023 151 V HN 2.364 nan 8.190 nan 0.000 0.435 152 A N 3.145 125.976 122.820 0.019 0.000 2.549 152 A HA 0.897 5.218 4.320 0.000 0.000 0.297 152 A C -1.595 176.001 177.584 0.020 0.000 1.061 152 A CA -0.593 51.448 52.037 0.007 0.000 0.690 152 A CB 1.868 20.866 19.000 -0.005 0.000 1.287 152 A HN 1.614 nan 8.150 nan 0.000 0.402 153 L N 2.025 123.263 121.223 0.027 0.000 2.385 153 L HA 0.812 5.152 4.340 0.000 0.000 0.273 153 L C -1.391 175.519 176.870 0.067 0.000 0.990 153 L CA -0.309 54.556 54.840 0.040 0.000 0.821 153 L CB 1.376 43.460 42.059 0.042 0.000 1.279 153 L HN 0.683 nan 8.230 nan 0.000 0.412 154 L N 4.643 125.909 121.223 0.073 0.000 2.323 154 L HA 0.645 4.985 4.340 0.000 0.000 0.265 154 L C -0.752 176.228 176.870 0.184 0.000 1.012 154 L CA -0.750 54.171 54.840 0.135 0.000 0.820 154 L CB 2.272 44.348 42.059 0.029 0.000 1.334 154 L HN 0.628 nan 8.230 nan 0.000 0.427 155 M N 1.648 121.400 119.600 0.253 0.000 2.321 155 M HA 0.394 4.874 4.480 0.000 0.000 0.315 155 M C -0.446 176.013 176.300 0.266 0.000 1.052 155 M CA -0.392 55.042 55.300 0.223 0.000 0.936 155 M CB 2.508 35.193 32.600 0.142 0.000 1.639 155 M HN 0.378 nan 8.290 nan 0.000 0.433 156 K N 0.000 120.503 120.400 0.172 0.000 2.780 156 K HA 0.000 4.320 4.320 0.000 0.000 0.191 156 K CA 0.000 56.241 56.287 -0.077 0.000 0.838 156 K CB 0.000 32.417 32.500 -0.138 0.000 1.064 156 K HN 0.000 nan 8.250 nan 0.000 0.543