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 1kps_1_A DATA FIRST_RESID 0 DATA SEQUENCE SMSGIALSRL AQERKAWRKD HPFGFVAVPT KNPDGTMNLM NWECAIPGKK DATA SEQUENCE GTPWEGGLFK LRMLFKDDYP SSPPKCKFEP PLFHPNVYPS GTVCLSILEE DATA SEQUENCE DKDWRPAITI KQILLGIQEL LNEPNIQDPA QAEAYTIYCQ NRVEYEKRVR DATA SEQUENCE AQAKKFAPS 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 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.612 174.600 0.020 0.000 1.055 0 S CA 0.000 58.211 58.200 0.019 0.000 1.107 0 S CB 0.000 63.209 63.200 0.015 0.000 0.593 1 M N 1.102 120.718 119.600 0.027 0.000 2.297 1 M HA 0.661 5.141 4.480 -0.001 0.000 0.241 1 M C -0.215 176.107 176.300 0.036 0.000 1.106 1 M CA -0.427 54.889 55.300 0.027 0.000 0.809 1 M CB 0.525 33.139 32.600 0.022 0.000 2.236 1 M HN -0.072 nan 8.290 nan 0.000 0.362 2 S N 0.060 115.783 115.700 0.038 0.000 2.631 2 S HA 0.217 4.686 4.470 -0.001 0.000 0.217 2 S C 1.707 176.333 174.600 0.044 0.000 0.958 2 S CA 0.414 58.644 58.200 0.050 0.000 0.920 2 S CB -0.020 63.210 63.200 0.050 0.000 0.776 2 S HN 0.951 nan 8.310 nan 0.000 0.517 3 G N 2.355 111.174 108.800 0.033 0.000 2.408 3 G HA2 -0.106 3.854 3.960 -0.001 0.000 0.217 3 G HA3 -0.106 3.854 3.960 -0.001 0.000 0.217 3 G C 1.181 176.098 174.900 0.028 0.000 1.150 3 G CA 0.527 45.643 45.100 0.027 0.000 0.776 3 G HN 0.476 nan 8.290 nan 0.000 0.542 4 I N 1.578 122.164 120.570 0.027 0.000 2.500 4 I HA 0.083 4.252 4.170 -0.001 0.000 0.252 4 I C 3.054 179.191 176.117 0.033 0.000 1.142 4 I CA 0.661 61.972 61.300 0.019 0.000 1.451 4 I CB -1.385 36.620 38.000 0.008 0.000 1.093 4 I HN 0.218 nan 8.210 nan 0.000 0.430 5 A N 2.040 124.898 122.820 0.063 0.000 1.828 5 A HA -0.137 4.182 4.320 -0.001 0.000 0.215 5 A C 2.265 179.908 177.584 0.099 0.000 1.203 5 A CA 1.266 53.374 52.037 0.120 0.000 0.614 5 A CB -1.167 17.919 19.000 0.144 0.000 0.844 5 A HN 0.383 nan 8.150 nan 0.000 0.445 6 L N 0.363 121.628 121.223 0.070 0.000 2.456 6 L HA -0.202 4.138 4.340 -0.001 0.000 0.225 6 L C 2.474 179.374 176.870 0.051 0.000 1.142 6 L CA 1.098 55.971 54.840 0.055 0.000 0.796 6 L CB -0.485 41.600 42.059 0.043 0.000 0.920 6 L HN 0.376 nan 8.230 nan 0.000 0.446 7 S N -0.923 114.805 115.700 0.048 0.000 2.387 7 S HA -0.042 4.427 4.470 -0.001 0.000 0.221 7 S C 2.062 176.689 174.600 0.044 0.000 1.041 7 S CA 0.390 58.613 58.200 0.038 0.000 0.959 7 S CB 0.007 63.221 63.200 0.023 0.000 0.843 7 S HN 0.360 nan 8.310 nan 0.000 0.488 8 R N 0.887 121.414 120.500 0.045 0.000 2.119 8 R HA 0.150 4.490 4.340 -0.001 0.000 0.222 8 R C 1.895 178.255 176.300 0.100 0.000 1.088 8 R CA 0.625 56.755 56.100 0.048 0.000 0.984 8 R CB -0.252 30.035 30.300 -0.022 0.000 0.884 8 R HN 0.339 nan 8.270 nan 0.000 0.447 9 L N 0.055 121.337 121.223 0.099 0.000 2.275 9 L HA -0.088 4.251 4.340 -0.001 0.000 0.215 9 L C 2.424 179.391 176.870 0.162 0.000 1.119 9 L CA 1.032 55.901 54.840 0.048 0.000 0.790 9 L CB -0.269 41.770 42.059 -0.034 0.000 0.919 9 L HN 0.250 nan 8.230 nan 0.000 0.443 10 A N 0.186 123.074 122.820 0.113 0.000 1.935 10 A HA -0.163 4.157 4.320 -0.001 0.000 0.214 10 A C 2.229 179.877 177.584 0.108 0.000 1.178 10 A CA 0.971 53.068 52.037 0.101 0.000 0.640 10 A CB -0.274 18.762 19.000 0.061 0.000 0.825 10 A HN 0.561 nan 8.150 nan 0.000 0.447 11 Q N -0.962 118.895 119.800 0.095 0.000 2.389 11 Q HA -0.024 4.315 4.340 -0.001 0.000 0.204 11 Q C 1.514 177.589 176.000 0.126 0.000 0.944 11 Q CA 1.352 57.209 55.803 0.091 0.000 0.908 11 Q CB -0.118 28.656 28.738 0.061 0.000 1.002 11 Q HN 0.498 nan 8.270 nan 0.000 0.493 12 E N 1.817 122.106 120.200 0.149 0.000 2.112 12 E HA -0.091 4.258 4.350 -0.001 0.000 0.190 12 E C 2.022 178.807 176.600 0.307 0.000 0.979 12 E CA 0.891 57.397 56.400 0.176 0.000 0.814 12 E CB 0.020 29.769 29.700 0.083 0.000 0.762 12 E HN 0.384 nan 8.360 nan 0.000 0.460 13 R N 0.494 121.213 120.500 0.364 0.000 2.120 13 R HA -0.148 4.191 4.340 -0.001 0.000 0.234 13 R C 2.187 178.650 176.300 0.273 0.000 1.123 13 R CA 1.669 58.006 56.100 0.394 0.000 0.975 13 R CB -0.097 30.321 30.300 0.196 0.000 0.866 13 R HN 0.060 nan 8.270 nan 0.000 0.446 14 K N -0.048 120.472 120.400 0.199 0.000 2.005 14 K HA -0.030 4.290 4.320 -0.001 0.000 0.206 14 K C 2.012 178.712 176.600 0.166 0.000 1.044 14 K CA 1.143 57.517 56.287 0.146 0.000 0.942 14 K CB -0.257 32.302 32.500 0.099 0.000 0.727 14 K HN 0.167 nan 8.250 nan 0.000 0.439 15 A N 1.956 124.881 122.820 0.175 0.000 1.958 15 A HA -0.230 4.090 4.320 -0.001 0.000 0.221 15 A C 2.061 179.773 177.584 0.214 0.000 1.178 15 A CA 1.635 53.771 52.037 0.164 0.000 0.642 15 A CB -1.348 17.747 19.000 0.158 0.000 0.816 15 A HN 0.824 nan 8.150 nan 0.000 0.453 16 W N 0.704 122.071 121.300 0.112 0.000 2.388 16 W HA -0.143 4.517 4.660 -0.001 0.000 0.294 16 W C 2.113 178.686 176.519 0.091 0.000 1.212 16 W CA 1.650 59.069 57.345 0.123 0.000 1.271 16 W CB -0.253 29.307 29.460 0.167 0.000 1.126 16 W HN 0.347 nan 8.180 nan 0.000 0.535 17 R N 0.450 121.013 120.500 0.105 0.000 2.090 17 R HA -0.138 4.201 4.340 -0.001 0.000 0.228 17 R C 2.291 178.595 176.300 0.005 0.000 1.110 17 R CA 1.409 57.499 56.100 -0.018 0.000 0.973 17 R CB -0.621 29.716 30.300 0.062 0.000 0.869 17 R HN 0.077 nan 8.270 nan 0.000 0.440 18 K N 1.013 121.431 120.400 0.031 0.000 2.280 18 K HA -0.154 4.165 4.320 -0.001 0.000 0.202 18 K C -0.622 175.978 176.600 0.001 0.000 1.047 18 K CA 1.365 57.666 56.287 0.023 0.000 0.942 18 K CB 0.170 32.688 32.500 0.030 0.000 0.739 18 K HN 0.003 nan 8.250 nan 0.000 0.457 19 D N 0.080 120.466 120.400 -0.024 0.000 2.192 19 D HA 0.020 4.660 4.640 -0.001 0.000 0.200 19 D C -1.643 174.542 176.300 -0.192 0.000 1.281 19 D CA -0.601 53.350 54.000 -0.081 0.000 0.895 19 D CB 0.256 41.018 40.800 -0.064 0.000 1.643 19 D HN 0.305 nan 8.370 nan 0.000 0.510 20 H N 1.716 120.465 119.070 -0.534 0.000 2.747 20 H HA 0.717 5.272 4.556 -0.001 0.000 0.371 20 H C -2.697 172.328 175.328 -0.505 0.000 1.161 20 H CA -2.016 53.487 56.048 -0.908 0.000 1.167 20 H CB 0.786 29.250 29.762 -2.164 0.000 1.732 20 H HN 0.130 nan 8.280 nan 0.000 0.544 21 P HA -0.010 nan 4.420 nan 0.000 0.267 21 P C -0.085 177.167 177.300 -0.080 0.000 1.200 21 P CA -0.172 62.729 63.100 -0.332 0.000 0.772 21 P CB 0.545 31.815 31.700 -0.717 0.000 0.855 22 F N 2.019 121.933 119.950 -0.060 0.000 2.607 22 F HA 0.271 4.797 4.527 -0.001 0.000 0.374 22 F C 1.653 177.655 175.800 0.336 0.000 1.104 22 F CA 1.745 59.786 58.000 0.069 0.000 1.296 22 F CB -0.126 38.906 39.000 0.054 0.000 1.085 22 F HN 0.747 nan 8.300 nan 0.000 0.584 23 G N 4.215 112.540 108.800 -0.792 0.000 2.270 23 G HA2 -0.356 3.603 3.960 -0.001 0.000 0.268 23 G HA3 -0.356 3.603 3.960 -0.001 0.000 0.268 23 G C 0.270 175.137 174.900 -0.055 0.000 0.982 23 G CA 0.300 45.067 45.100 -0.554 0.000 0.628 23 G HN 0.586 nan 8.290 nan 0.000 0.544 24 F N 0.180 120.155 119.950 0.041 0.000 2.410 24 F HA 0.592 5.119 4.527 -0.000 0.000 0.334 24 F C 0.775 176.841 175.800 0.444 0.000 1.134 24 F CA -0.496 57.674 58.000 0.284 0.000 1.227 24 F CB 1.561 40.834 39.000 0.454 0.000 1.194 24 F HN 0.013 nan 8.300 nan 0.000 0.571 25 V N 1.425 121.665 119.914 0.543 0.000 2.760 25 V HA 0.818 4.938 4.120 -0.001 0.000 0.309 25 V C -0.883 175.365 176.094 0.256 0.000 1.077 25 V CA -0.995 61.563 62.300 0.430 0.000 0.910 25 V CB 1.733 33.670 31.823 0.190 0.000 1.008 25 V HN 0.888 nan 8.190 nan 0.000 0.424 26 A N 4.265 127.165 122.820 0.133 0.000 2.604 26 A HA 0.785 5.105 4.320 -0.001 0.000 0.285 26 A C -1.074 176.406 177.584 -0.174 0.000 1.095 26 A CA -0.342 51.556 52.037 -0.232 0.000 0.842 26 A CB 1.439 19.725 19.000 -1.190 0.000 1.385 26 A HN 1.698 nan 8.150 nan 0.000 0.404 27 V N -0.396 119.423 119.914 -0.158 0.000 2.808 27 V HA 0.823 4.942 4.120 -0.001 0.000 0.308 27 V C -3.306 172.399 176.094 -0.648 0.000 1.099 27 V CA -2.619 59.425 62.300 -0.427 0.000 0.920 27 V CB 1.925 33.623 31.823 -0.208 0.000 1.014 27 V HN 0.450 nan 8.190 nan 0.000 0.425 28 P HA 0.238 nan 4.420 nan 0.000 0.267 28 P C 0.511 177.558 177.300 -0.421 0.000 1.205 28 P CA 0.468 62.972 63.100 -0.993 0.000 0.765 28 P CB 0.457 31.591 31.700 -0.942 0.000 0.828 29 T N 1.351 115.758 114.554 -0.245 0.000 2.701 29 T HA 0.224 4.574 4.350 -0.001 0.000 0.303 29 T C 0.186 174.819 174.700 -0.111 0.000 1.030 29 T CA -0.509 61.516 62.100 -0.125 0.000 1.010 29 T CB 0.361 69.199 68.868 -0.051 0.000 1.007 29 T HN 0.092 nan 8.240 nan 0.000 0.532 30 K N 2.176 122.532 120.400 -0.072 0.000 2.206 30 K HA 0.375 4.694 4.320 -0.001 0.000 0.264 30 K C -0.160 176.418 176.600 -0.036 0.000 0.967 30 K CA -0.741 55.511 56.287 -0.058 0.000 0.844 30 K CB 1.278 33.747 32.500 -0.051 0.000 1.099 30 K HN 0.581 nan 8.250 nan 0.000 0.441 31 N N 2.725 121.406 118.700 -0.030 0.000 2.508 31 N HA 0.058 4.798 4.740 -0.001 0.000 0.264 31 N C -1.781 173.720 175.510 -0.015 0.000 1.216 31 N CA -1.254 51.785 53.050 -0.018 0.000 0.943 31 N CB 0.496 38.974 38.487 -0.014 0.000 1.113 31 N HN 0.139 nan 8.380 nan 0.000 0.447 32 P HA -0.192 nan 4.420 nan 0.000 0.220 32 P C 0.800 178.095 177.300 -0.009 0.000 1.142 32 P CA 1.230 64.325 63.100 -0.008 0.000 0.801 32 P CB 0.205 31.902 31.700 -0.005 0.000 0.764 33 D N -2.740 117.654 120.400 -0.009 0.000 2.240 33 D HA 0.018 4.657 4.640 -0.001 0.000 0.206 33 D C 1.578 177.871 176.300 -0.012 0.000 0.963 33 D CA 1.446 55.441 54.000 -0.009 0.000 0.863 33 D CB -0.317 40.479 40.800 -0.008 0.000 0.973 33 D HN 0.256 nan 8.370 nan 0.000 0.501 34 G N -0.261 108.530 108.800 -0.016 0.000 2.421 34 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.188 34 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.188 34 G C 0.381 175.266 174.900 -0.025 0.000 1.001 34 G CA 0.143 45.232 45.100 -0.020 0.000 0.693 34 G HN 0.413 nan 8.290 nan 0.000 0.479 35 T N 2.425 116.965 114.554 -0.023 0.000 2.899 35 T HA 0.550 4.900 4.350 -0.001 0.000 0.295 35 T C 0.779 175.455 174.700 -0.039 0.000 1.033 35 T CA 0.101 62.184 62.100 -0.028 0.000 1.084 35 T CB 1.458 70.314 68.868 -0.019 0.000 0.979 35 T HN 0.375 nan 8.240 nan 0.000 0.532 36 M N 2.396 121.965 119.600 -0.051 0.000 2.207 36 M HA 0.142 4.622 4.480 -0.001 0.000 0.311 36 M C 0.161 176.424 176.300 -0.061 0.000 1.127 36 M CA 0.118 55.371 55.300 -0.078 0.000 1.181 36 M CB 0.337 32.878 32.600 -0.098 0.000 1.409 36 M HN 0.552 nan 8.290 nan 0.000 0.461 37 N N 3.450 122.100 118.700 -0.082 0.000 2.607 37 N HA 0.207 4.947 4.740 -0.001 0.000 0.271 37 N C -0.541 174.952 175.510 -0.028 0.000 1.142 37 N CA -0.191 52.839 53.050 -0.032 0.000 0.810 37 N CB 0.619 39.099 38.487 -0.012 0.000 1.306 37 N HN 0.803 nan 8.380 nan 0.000 0.536 38 L N 2.034 123.273 121.223 0.028 0.000 2.622 38 L HA 0.050 4.390 4.340 -0.001 0.000 0.233 38 L C 1.929 178.999 176.870 0.333 0.000 1.156 38 L CA 0.435 55.388 54.840 0.188 0.000 0.866 38 L CB -0.196 41.952 42.059 0.148 0.000 0.980 38 L HN 0.480 nan 8.230 nan 0.000 0.448 39 M N -0.949 118.782 119.600 0.219 0.000 2.216 39 M HA 0.028 4.507 4.480 -0.001 0.000 0.264 39 M C 0.941 177.473 176.300 0.386 0.000 1.080 39 M CA 0.911 56.350 55.300 0.232 0.000 1.153 39 M CB -0.639 32.045 32.600 0.140 0.000 1.356 39 M HN 0.169 nan 8.290 nan 0.000 0.432 40 N N 0.122 119.011 118.700 0.315 0.000 2.444 40 N HA 0.133 4.873 4.740 -0.001 0.000 0.262 40 N C -2.028 173.704 175.510 0.370 0.000 0.974 40 N CA -0.095 53.120 53.050 0.275 0.000 0.933 40 N CB 1.002 39.559 38.487 0.117 0.000 1.137 40 N HN -0.044 nan 8.380 nan 0.000 0.498 41 W N 1.460 122.777 121.300 0.029 0.000 2.689 41 W HA 0.438 5.098 4.660 -0.001 0.000 0.340 41 W C 0.107 176.593 176.519 -0.055 0.000 1.060 41 W CA -0.649 56.686 57.345 -0.017 0.000 1.218 41 W CB 1.024 30.487 29.460 0.005 0.000 1.410 41 W HN 0.313 nan 8.180 nan 0.000 0.528 42 E N 1.835 122.114 120.200 0.131 0.000 2.133 42 E HA 0.505 4.855 4.350 -0.001 0.000 0.274 42 E C -0.757 175.876 176.600 0.055 0.000 0.930 42 E CA -0.317 56.117 56.400 0.057 0.000 0.770 42 E CB 0.942 30.648 29.700 0.010 0.000 1.104 42 E HN 0.299 nan 8.360 nan 0.000 0.403 43 C N 2.019 121.344 119.300 0.041 0.000 2.871 43 C HA 0.982 5.441 4.460 -0.001 0.000 0.351 43 C C -0.329 174.687 174.990 0.044 0.000 1.338 43 C CA -0.642 58.397 59.018 0.036 0.000 1.686 43 C CB 1.307 29.046 27.740 -0.002 0.000 2.135 43 C HN 0.797 nan 8.230 nan 0.000 0.476 44 A N 0.406 123.266 122.820 0.066 0.000 2.566 44 A HA 0.840 5.160 4.320 -0.001 0.000 0.297 44 A C -1.552 176.004 177.584 -0.047 0.000 1.059 44 A CA -0.255 51.799 52.037 0.028 0.000 0.691 44 A CB 0.707 19.704 19.000 -0.004 0.000 1.282 44 A HN 0.749 nan 8.150 nan 0.000 0.401 45 I N 3.284 123.790 120.570 -0.107 0.000 2.447 45 I HA 0.452 4.622 4.170 -0.001 0.000 0.287 45 I C -2.509 173.396 176.117 -0.353 0.000 1.023 45 I CA -2.061 58.979 61.300 -0.434 0.000 1.083 45 I CB 2.994 40.988 38.000 -0.009 0.000 1.245 45 I HN 0.425 nan 8.210 nan 0.000 0.434 46 P HA 0.200 nan 4.420 nan 0.000 0.292 46 P C 0.015 177.341 177.300 0.043 0.000 1.283 46 P CA -0.256 62.692 63.100 -0.253 0.000 0.835 46 P CB 1.372 32.936 31.700 -0.227 0.000 1.017 47 G N 2.772 111.734 108.800 0.270 0.000 2.321 47 G HA2 -0.054 3.905 3.960 -0.001 0.000 0.237 47 G HA3 -0.054 3.905 3.960 -0.001 0.000 0.237 47 G C 0.069 175.171 174.900 0.337 0.000 1.282 47 G CA -0.216 45.181 45.100 0.495 0.000 0.886 47 G HN 0.583 nan 8.290 nan 0.000 0.528 48 K N 1.911 122.498 120.400 0.312 0.000 2.472 48 K HA 0.037 4.356 4.320 -0.001 0.000 0.280 48 K C 0.823 177.573 176.600 0.251 0.000 1.028 48 K CA -0.169 56.275 56.287 0.261 0.000 1.045 48 K CB 0.360 32.979 32.500 0.197 0.000 0.902 48 K HN 0.483 nan 8.250 nan 0.000 0.478 49 K N 3.042 123.573 120.400 0.218 0.000 2.451 49 K HA -0.002 4.318 4.320 -0.001 0.000 0.280 49 K C 0.636 177.331 176.600 0.157 0.000 1.020 49 K CA 1.159 57.554 56.287 0.180 0.000 1.008 49 K CB 0.225 32.817 32.500 0.153 0.000 0.917 49 K HN 0.882 nan 8.250 nan 0.000 0.478 50 G N 2.214 111.102 108.800 0.147 0.000 2.232 50 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.226 50 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.226 50 G C 0.200 175.193 174.900 0.155 0.000 0.996 50 G CA 0.323 45.500 45.100 0.129 0.000 0.626 50 G HN 0.842 nan 8.290 nan 0.000 0.509 51 T N -1.525 113.156 114.554 0.212 0.000 2.897 51 T HA 0.664 5.013 4.350 -0.001 0.000 0.278 51 T C -1.683 173.180 174.700 0.271 0.000 0.981 51 T CA -1.011 61.258 62.100 0.281 0.000 0.973 51 T CB 2.402 71.504 68.868 0.391 0.000 1.092 51 T HN -0.083 nan 8.240 nan 0.000 0.543 52 P HA 0.190 nan 4.420 nan 0.000 0.245 52 P C -0.072 177.208 177.300 -0.033 0.000 1.212 52 P CA 0.150 63.282 63.100 0.053 0.000 0.774 52 P CB -0.137 31.533 31.700 -0.050 0.000 0.999 53 W N -0.046 121.352 121.300 0.164 0.000 3.077 53 W HA 0.171 4.831 4.660 -0.000 0.000 0.266 53 W C 0.739 177.431 176.519 0.289 0.000 1.300 53 W CA -0.183 57.323 57.345 0.268 0.000 1.586 53 W CB -0.475 29.130 29.460 0.241 0.000 1.103 53 W HN -0.028 nan 8.180 nan 0.000 0.652 54 E N 0.609 121.027 120.200 0.363 0.000 2.652 54 E HA 0.181 4.531 4.350 -0.001 0.000 0.255 54 E C 1.459 178.159 176.600 0.167 0.000 0.952 54 E CA 1.386 57.934 56.400 0.246 0.000 0.947 54 E CB 0.099 29.909 29.700 0.184 0.000 0.912 54 E HN 0.328 nan 8.360 nan 0.000 0.489 55 G N 2.712 111.589 108.800 0.129 0.000 2.199 55 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.254 55 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.254 55 G C 0.386 175.270 174.900 -0.026 0.000 0.982 55 G CA -0.074 45.060 45.100 0.056 0.000 0.632 55 G HN 0.890 nan 8.290 nan 0.000 0.529 56 G N -0.345 108.419 108.800 -0.060 0.000 2.377 56 G HA2 0.615 4.575 3.960 -0.001 0.000 0.299 56 G HA3 0.615 4.575 3.960 -0.001 0.000 0.299 56 G C -0.314 174.098 174.900 -0.815 0.000 1.150 56 G CA -0.668 44.195 45.100 -0.395 0.000 0.847 56 G HN 0.581 nan 8.290 nan 0.000 0.501 57 L N 1.701 122.474 121.223 -0.749 0.000 2.298 57 L HA 0.419 4.759 4.340 -0.001 0.000 0.284 57 L C -0.941 175.487 176.870 -0.736 0.000 1.013 57 L CA -0.579 53.904 54.840 -0.595 0.000 0.824 57 L CB 1.069 42.970 42.059 -0.263 0.000 1.221 57 L HN 0.415 nan 8.230 nan 0.000 0.418 58 F N 3.010 122.911 119.950 -0.083 0.000 2.361 58 F HA 0.393 4.920 4.527 0.000 0.000 0.364 58 F C 0.324 176.127 175.800 0.006 0.000 1.117 58 F CA -0.893 57.013 58.000 -0.155 0.000 1.071 58 F CB 1.017 39.948 39.000 -0.115 0.000 1.188 58 F HN 0.259 nan 8.300 nan 0.000 0.464 59 K N 5.717 126.167 120.400 0.083 0.000 2.227 59 K HA 0.659 4.979 4.320 -0.001 0.000 0.280 59 K C -0.686 176.036 176.600 0.203 0.000 1.041 59 K CA -0.602 55.745 56.287 0.101 0.000 0.905 59 K CB 1.469 33.978 32.500 0.015 0.000 1.068 59 K HN 0.659 nan 8.250 nan 0.000 0.470 60 L N -0.566 120.707 121.223 0.083 0.000 2.393 60 L HA 0.645 4.984 4.340 -0.001 0.000 0.260 60 L C -0.811 176.010 176.870 -0.082 0.000 1.002 60 L CA -1.246 53.552 54.840 -0.070 0.000 0.818 60 L CB 2.040 43.828 42.059 -0.453 0.000 1.369 60 L HN 0.446 nan 8.230 nan 0.000 0.412 61 R N 2.250 122.688 120.500 -0.103 0.000 2.474 61 R HA 0.670 5.009 4.340 -0.001 0.000 0.295 61 R C -1.082 175.126 176.300 -0.153 0.000 0.980 61 R CA -0.678 55.378 56.100 -0.073 0.000 0.934 61 R CB 1.534 31.805 30.300 -0.048 0.000 1.101 61 R HN 0.753 nan 8.270 nan 0.000 0.469 62 M N 6.064 125.595 119.600 -0.115 0.000 2.046 62 M HA 0.307 4.786 4.480 -0.001 0.000 0.309 62 M C -1.291 174.834 176.300 -0.292 0.000 0.935 62 M CA -0.512 54.599 55.300 -0.315 0.000 0.915 62 M CB 1.352 33.757 32.600 -0.325 0.000 1.474 62 M HN 0.342 nan 8.290 nan 0.000 0.415 63 L N 3.694 124.668 121.223 -0.414 0.000 2.295 63 L HA 0.612 4.952 4.340 -0.001 0.000 0.285 63 L C -1.010 175.559 176.870 -0.502 0.000 1.035 63 L CA -0.467 54.222 54.840 -0.252 0.000 0.806 63 L CB 0.840 42.797 42.059 -0.170 0.000 1.214 63 L HN 0.439 nan 8.230 nan 0.000 0.426 64 F N 1.634 121.453 119.950 -0.219 0.000 2.469 64 F HA 0.501 5.027 4.527 -0.001 0.000 0.332 64 F C 0.570 176.300 175.800 -0.118 0.000 1.103 64 F CA -0.799 57.043 58.000 -0.263 0.000 0.979 64 F CB 1.474 40.226 39.000 -0.412 0.000 1.137 64 F HN 0.352 nan 8.300 nan 0.000 0.463 65 K N 1.260 121.700 120.400 0.067 0.000 2.318 65 K HA 0.143 4.463 4.320 -0.001 0.000 0.243 65 K C 0.269 176.943 176.600 0.123 0.000 1.047 65 K CA -0.594 55.730 56.287 0.061 0.000 0.937 65 K CB 0.469 32.979 32.500 0.017 0.000 1.225 65 K HN 0.552 nan 8.250 nan 0.000 0.506 66 D N 0.866 121.318 120.400 0.086 0.000 2.363 66 D HA -0.065 4.575 4.640 -0.001 0.000 0.220 66 D C 0.395 176.757 176.300 0.103 0.000 0.994 66 D CA 0.968 55.022 54.000 0.090 0.000 0.890 66 D CB 0.067 40.901 40.800 0.056 0.000 0.906 66 D HN 0.399 nan 8.370 nan 0.000 0.530 67 D N -0.222 120.245 120.400 0.112 0.000 2.183 67 D HA -0.097 4.542 4.640 -0.001 0.000 0.205 67 D C 0.626 177.027 176.300 0.170 0.000 0.962 67 D CA 0.134 54.201 54.000 0.111 0.000 0.849 67 D CB -0.278 40.571 40.800 0.082 0.000 0.978 67 D HN 0.149 nan 8.370 nan 0.000 0.488 68 Y N 2.476 122.834 120.300 0.098 0.000 3.059 68 Y HA -0.073 4.476 4.550 -0.000 0.000 0.343 68 Y C -1.474 174.505 175.900 0.131 0.000 1.273 68 Y CA -1.164 57.033 58.100 0.161 0.000 1.572 68 Y CB 0.687 39.276 38.460 0.214 0.000 1.228 68 Y HN 0.040 nan 8.280 nan 0.000 0.610 69 P HA -0.046 nan 4.420 nan 0.000 0.255 69 P C 1.046 178.451 177.300 0.175 0.000 1.248 69 P CA 1.047 63.865 63.100 -0.470 0.000 0.807 69 P CB 0.015 31.331 31.700 -0.640 0.000 1.150 70 S N -0.034 115.746 115.700 0.134 0.000 2.402 70 S HA -0.088 4.382 4.470 -0.001 0.000 0.233 70 S C 1.096 175.920 174.600 0.374 0.000 1.030 70 S CA 0.940 59.254 58.200 0.191 0.000 1.003 70 S CB -1.179 62.084 63.200 0.105 0.000 0.813 70 S HN 0.373 nan 8.310 nan 0.000 0.477 71 S N 1.365 117.261 115.700 0.326 0.000 2.542 71 S HA 0.720 5.190 4.470 -0.001 0.000 0.293 71 S C -3.130 171.253 174.600 -0.362 0.000 1.089 71 S CA -1.930 56.301 58.200 0.052 0.000 0.961 71 S CB 2.166 65.351 63.200 -0.025 0.000 1.062 71 S HN 0.215 nan 8.310 nan 0.000 0.483 72 P HA 0.382 nan 4.420 nan 0.000 0.274 72 P C -2.606 174.161 177.300 -0.888 0.000 1.237 72 P CA -1.413 60.531 63.100 -1.927 0.000 0.793 72 P CB -0.225 30.328 31.700 -1.912 0.000 0.977 73 P HA 0.242 nan 4.420 nan 0.000 0.276 73 P C -0.702 176.184 177.300 -0.690 0.000 1.261 73 P CA -0.398 62.109 63.100 -0.987 0.000 0.800 73 P CB 0.917 31.550 31.700 -1.777 0.000 1.066 74 K N 0.764 120.810 120.400 -0.590 0.000 2.281 74 K HA 0.347 4.666 4.320 -0.001 0.000 0.272 74 K C -1.191 175.173 176.600 -0.392 0.000 1.048 74 K CA -0.524 55.526 56.287 -0.396 0.000 0.898 74 K CB 0.055 32.386 32.500 -0.282 0.000 1.128 74 K HN 0.425 nan 8.250 nan 0.000 0.460 75 C N 4.658 123.740 119.300 -0.364 0.000 2.303 75 C HA 0.341 4.800 4.460 -0.001 0.000 0.341 75 C C -0.055 174.744 174.990 -0.318 0.000 1.244 75 C CA -0.729 58.069 59.018 -0.367 0.000 1.765 75 C CB -0.528 26.974 27.740 -0.397 0.000 2.379 75 C HN 0.758 nan 8.230 nan 0.000 0.530 76 K N 3.345 123.582 120.400 -0.271 0.000 2.376 76 K HA 0.494 4.814 4.320 -0.001 0.000 0.257 76 K C -1.081 175.436 176.600 -0.139 0.000 0.939 76 K CA -0.398 55.788 56.287 -0.169 0.000 0.809 76 K CB 0.737 33.186 32.500 -0.085 0.000 1.121 76 K HN 0.601 nan 8.250 nan 0.000 0.425 77 F N 2.883 122.809 119.950 -0.040 0.000 2.504 77 F HA 0.095 4.622 4.527 -0.000 0.000 0.369 77 F C 0.603 176.390 175.800 -0.023 0.000 1.082 77 F CA 0.181 58.158 58.000 -0.039 0.000 1.216 77 F CB 0.871 39.848 39.000 -0.039 0.000 1.108 77 F HN 0.399 nan 8.300 nan 0.000 0.554 78 E N 6.210 126.524 120.200 0.190 0.000 2.141 78 E HA 0.235 4.585 4.350 -0.001 0.000 0.259 78 E C -2.213 174.424 176.600 0.062 0.000 0.883 78 E CA -1.909 54.553 56.400 0.103 0.000 0.744 78 E CB 1.347 31.084 29.700 0.062 0.000 1.150 78 E HN 0.317 nan 8.360 nan 0.000 0.420 79 P HA 0.301 nan 4.420 nan 0.000 0.279 79 P C -2.699 174.685 177.300 0.140 0.000 1.282 79 P CA -1.770 61.403 63.100 0.121 0.000 0.788 79 P CB 0.063 31.865 31.700 0.169 0.000 1.139 80 P HA 0.202 nan 4.420 nan 0.000 0.271 80 P C -0.476 176.914 177.300 0.150 0.000 1.218 80 P CA 0.365 63.570 63.100 0.175 0.000 0.780 80 P CB 0.322 32.119 31.700 0.162 0.000 0.901 81 L N 1.958 123.234 121.223 0.089 0.000 2.334 81 L HA 0.490 4.829 4.340 -0.001 0.000 0.270 81 L C 0.290 177.273 176.870 0.189 0.000 1.018 81 L CA -1.015 53.868 54.840 0.072 0.000 0.811 81 L CB 0.706 42.609 42.059 -0.260 0.000 1.271 81 L HN 0.297 nan 8.230 nan 0.000 0.443 82 F N 3.100 123.114 119.950 0.107 0.000 2.462 82 F HA 0.328 4.855 4.527 -0.000 0.000 0.360 82 F C -0.256 175.682 175.800 0.230 0.000 1.134 82 F CA 0.321 58.392 58.000 0.120 0.000 1.148 82 F CB -0.221 38.798 39.000 0.032 0.000 1.147 82 F HN 0.374 nan 8.300 nan 0.000 0.550 83 H N 8.223 127.065 119.070 -0.380 0.000 3.156 83 H HA 0.156 4.712 4.556 -0.001 0.000 0.319 83 H C -2.532 172.686 175.328 -0.184 0.000 1.067 83 H CA -1.136 54.784 56.048 -0.214 0.000 1.417 83 H CB 2.451 32.224 29.762 0.019 0.000 2.050 83 H HN 0.325 nan 8.280 nan 0.000 0.473 84 P HA -0.137 nan 4.420 nan 0.000 0.218 84 P C -0.006 177.228 177.300 -0.111 0.000 1.146 84 P CA 1.320 64.261 63.100 -0.265 0.000 0.820 84 P CB 0.332 31.799 31.700 -0.389 0.000 0.778 85 N N -0.865 117.927 118.700 0.153 0.000 2.380 85 N HA 0.211 4.951 4.740 -0.001 0.000 0.255 85 N C -0.932 174.561 175.510 -0.027 0.000 1.158 85 N CA -0.252 52.828 53.050 0.050 0.000 0.878 85 N CB 0.723 39.258 38.487 0.080 0.000 1.138 85 N HN -0.070 nan 8.380 nan 0.000 0.509 86 V N 1.405 121.328 119.914 0.015 0.000 2.483 86 V HA 0.281 4.401 4.120 -0.001 0.000 0.297 86 V C -0.464 175.615 176.094 -0.025 0.000 1.027 86 V CA -0.940 61.355 62.300 -0.008 0.000 0.855 86 V CB 0.718 32.621 31.823 0.134 0.000 0.995 86 V HN 0.188 nan 8.190 nan 0.000 0.424 87 Y N 6.229 126.564 120.300 0.059 0.000 2.457 87 Y HA 0.126 4.675 4.550 -0.001 0.000 0.341 87 Y C -0.753 175.184 175.900 0.062 0.000 1.240 87 Y CA -1.082 57.043 58.100 0.042 0.000 1.437 87 Y CB 0.564 39.032 38.460 0.014 0.000 1.328 87 Y HN 0.457 nan 8.280 nan 0.000 0.588 88 P HA -0.190 nan 4.420 nan 0.000 0.222 88 P C 1.150 178.536 177.300 0.143 0.000 1.147 88 P CA 1.897 65.096 63.100 0.166 0.000 0.790 88 P CB 0.056 31.836 31.700 0.134 0.000 0.780 89 S N -1.353 114.433 115.700 0.143 0.000 2.428 89 S HA 0.136 4.605 4.470 -0.001 0.000 0.230 89 S C 1.824 176.489 174.600 0.109 0.000 1.014 89 S CA 1.312 59.566 58.200 0.089 0.000 0.957 89 S CB -0.982 62.236 63.200 0.030 0.000 0.784 89 S HN 0.317 nan 8.310 nan 0.000 0.499 90 G N 0.031 108.928 108.800 0.162 0.000 2.428 90 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.199 90 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.199 90 G C 0.233 175.232 174.900 0.164 0.000 1.005 90 G CA -0.131 45.075 45.100 0.178 0.000 0.671 90 G HN 0.610 nan 8.290 nan 0.000 0.485 91 T N 1.716 116.353 114.554 0.138 0.000 2.939 91 T HA 0.379 4.729 4.350 -0.001 0.000 0.312 91 T C 0.542 175.319 174.700 0.128 0.000 1.064 91 T CA 0.623 62.789 62.100 0.111 0.000 1.136 91 T CB 1.895 70.857 68.868 0.155 0.000 1.035 91 T HN 0.618 nan 8.240 nan 0.000 0.538 92 V N 2.456 122.357 119.914 -0.023 0.000 2.472 92 V HA 0.290 4.409 4.120 -0.001 0.000 0.290 92 V C 0.426 176.474 176.094 -0.077 0.000 1.037 92 V CA -0.887 61.361 62.300 -0.086 0.000 0.908 92 V CB 1.565 33.253 31.823 -0.225 0.000 0.985 92 V HN 1.104 nan 8.190 nan 0.000 0.454 93 C N 7.697 126.911 119.300 -0.142 0.000 2.184 93 C HA 0.741 5.201 4.460 -0.001 0.000 0.328 93 C C -0.537 174.391 174.990 -0.105 0.000 1.081 93 C CA -0.417 58.517 59.018 -0.139 0.000 1.533 93 C CB -1.128 26.411 27.740 -0.335 0.000 1.905 93 C HN 0.765 nan 8.230 nan 0.000 0.439 94 L N 4.636 125.813 121.223 -0.076 0.000 2.381 94 L HA 0.474 4.814 4.340 -0.001 0.000 0.268 94 L C 1.294 178.149 176.870 -0.025 0.000 0.997 94 L CA 0.429 55.235 54.840 -0.055 0.000 0.818 94 L CB 1.886 43.907 42.059 -0.064 0.000 1.310 94 L HN 0.594 nan 8.230 nan 0.000 0.416 95 S N 3.869 119.565 115.700 -0.008 0.000 2.387 95 S HA -0.171 4.298 4.470 -0.001 0.000 0.230 95 S C 1.576 176.208 174.600 0.053 0.000 1.035 95 S CA 2.067 60.276 58.200 0.016 0.000 1.014 95 S CB -0.571 62.637 63.200 0.015 0.000 0.836 95 S HN 0.617 nan 8.310 nan 0.000 0.466 96 I N -1.467 119.146 120.570 0.072 0.000 3.444 96 I HA 0.225 4.394 4.170 -0.001 0.000 0.287 96 I C 0.851 177.100 176.117 0.221 0.000 1.302 96 I CA 0.575 61.973 61.300 0.163 0.000 1.368 96 I CB -0.286 37.809 38.000 0.159 0.000 1.048 96 I HN 0.199 nan 8.210 nan 0.000 0.487 97 L N 1.356 122.608 121.223 0.049 0.000 2.872 97 L HA 0.407 4.746 4.340 -0.001 0.000 0.245 97 L C -0.211 176.572 176.870 -0.145 0.000 1.211 97 L CA 0.135 54.907 54.840 -0.113 0.000 1.013 97 L CB -0.174 41.785 42.059 -0.167 0.000 1.326 97 L HN 0.276 nan 8.230 nan 0.000 0.525 98 E N 0.625 120.813 120.200 -0.019 0.000 2.145 98 E HA 0.095 4.445 4.350 -0.001 0.000 0.262 98 E C 0.402 177.041 176.600 0.065 0.000 0.883 98 E CA -0.223 56.167 56.400 -0.017 0.000 0.748 98 E CB 1.926 31.632 29.700 0.010 0.000 1.140 98 E HN 0.083 nan 8.360 nan 0.000 0.417 99 E N 2.942 123.147 120.200 0.009 0.000 2.097 99 E HA -0.247 4.102 4.350 -0.001 0.000 0.196 99 E C 0.979 177.666 176.600 0.145 0.000 1.000 99 E CA 1.545 58.027 56.400 0.138 0.000 0.804 99 E CB 0.214 29.948 29.700 0.057 0.000 0.740 99 E HN 0.602 nan 8.360 nan 0.000 0.454 100 D N -0.506 119.939 120.400 0.074 0.000 2.338 100 D HA -0.032 4.608 4.640 -0.001 0.000 0.239 100 D C 0.646 176.981 176.300 0.058 0.000 1.095 100 D CA 0.404 54.438 54.000 0.057 0.000 0.888 100 D CB 0.233 41.051 40.800 0.030 0.000 0.899 100 D HN 0.122 nan 8.370 nan 0.000 0.525 101 K N -0.173 120.278 120.400 0.086 0.000 2.015 101 K HA 0.154 4.474 4.320 -0.001 0.000 0.300 101 K C -0.128 176.527 176.600 0.092 0.000 0.949 101 K CA -0.622 55.708 56.287 0.073 0.000 0.836 101 K CB 0.151 32.686 32.500 0.058 0.000 3.402 101 K HN -0.272 nan 8.250 nan 0.000 1.179 102 D N 0.944 121.398 120.400 0.090 0.000 2.358 102 D HA -0.047 4.593 4.640 -0.001 0.000 0.241 102 D C -0.619 175.754 176.300 0.122 0.000 1.094 102 D CA 0.217 54.264 54.000 0.078 0.000 0.907 102 D CB 0.025 40.858 40.800 0.055 0.000 0.893 102 D HN 0.204 nan 8.370 nan 0.000 0.528 103 W N 1.526 122.820 121.300 -0.010 0.000 2.218 103 W HA 0.407 5.066 4.660 -0.001 0.000 0.326 103 W C -0.414 176.102 176.519 -0.006 0.000 1.276 103 W CA -0.415 56.926 57.345 -0.006 0.000 1.210 103 W CB 0.596 30.054 29.460 -0.003 0.000 1.143 103 W HN -0.263 nan 8.180 nan 0.000 0.563 104 R N 4.533 124.292 120.500 -1.236 0.000 2.725 104 R HA 0.322 4.662 4.340 -0.001 0.000 0.277 104 R C -1.928 173.446 176.300 -1.544 0.000 0.987 104 R CA -2.106 53.354 56.100 -1.066 0.000 0.901 104 R CB 1.662 31.638 30.300 -0.540 0.000 1.207 104 R HN 0.150 nan 8.270 nan 0.000 0.463 105 P HA 0.032 nan 4.420 nan 0.000 0.233 105 P C 0.299 177.343 177.300 -0.426 0.000 1.167 105 P CA 0.730 63.519 63.100 -0.520 0.000 0.770 105 P CB 0.382 31.925 31.700 -0.261 0.000 0.837 106 A N -0.144 122.429 122.820 -0.412 0.000 1.968 106 A HA -0.067 4.253 4.320 -0.001 0.000 0.217 106 A C 1.150 178.597 177.584 -0.228 0.000 1.169 106 A CA 0.423 52.306 52.037 -0.256 0.000 0.638 106 A CB -1.257 17.618 19.000 -0.208 0.000 0.812 106 A HN 0.112 nan 8.150 nan 0.000 0.446 107 I N 2.523 122.870 120.570 -0.372 0.000 2.742 107 I HA -0.008 4.162 4.170 -0.001 0.000 0.287 107 I C 0.752 176.886 176.117 0.029 0.000 1.186 107 I CA 0.216 61.397 61.300 -0.198 0.000 1.417 107 I CB 0.141 37.970 38.000 -0.285 0.000 1.377 107 I HN 0.342 nan 8.210 nan 0.000 0.556 108 T N 3.157 117.760 114.554 0.080 0.000 2.928 108 T HA 0.454 4.803 4.350 -0.001 0.000 0.284 108 T C 1.370 176.166 174.700 0.161 0.000 1.008 108 T CA -0.828 61.356 62.100 0.141 0.000 1.057 108 T CB 1.892 70.829 68.868 0.114 0.000 1.018 108 T HN 0.421 nan 8.240 nan 0.000 0.493 109 I N 0.888 121.536 120.570 0.130 0.000 2.113 109 I HA -0.296 3.873 4.170 -0.001 0.000 0.242 109 I C 2.843 179.030 176.117 0.115 0.000 1.057 109 I CA 1.975 63.295 61.300 0.034 0.000 1.314 109 I CB -0.417 37.484 38.000 -0.165 0.000 1.022 109 I HN 0.841 nan 8.210 nan 0.000 0.408 110 K N 0.705 121.268 120.400 0.271 0.000 2.074 110 K HA -0.282 4.037 4.320 -0.001 0.000 0.209 110 K C 2.142 178.849 176.600 0.178 0.000 1.048 110 K CA 1.855 58.356 56.287 0.356 0.000 0.926 110 K CB -0.103 32.595 32.500 0.330 0.000 0.713 110 K HN 0.416 nan 8.250 nan 0.000 0.444 111 Q N 0.166 120.045 119.800 0.133 0.000 2.124 111 Q HA -0.127 4.213 4.340 -0.001 0.000 0.202 111 Q C 2.183 178.239 176.000 0.094 0.000 0.977 111 Q CA 1.564 57.422 55.803 0.092 0.000 0.850 111 Q CB -0.046 28.737 28.738 0.076 0.000 0.901 111 Q HN 0.416 nan 8.270 nan 0.000 0.429 112 I N 0.405 121.038 120.570 0.106 0.000 2.163 112 I HA -0.285 3.885 4.170 -0.001 0.000 0.240 112 I C 2.142 178.289 176.117 0.049 0.000 1.081 112 I CA 1.079 62.422 61.300 0.073 0.000 1.353 112 I CB -0.280 37.746 38.000 0.043 0.000 1.054 112 I HN 0.208 nan 8.210 nan 0.000 0.407 113 L N 0.297 121.567 121.223 0.079 0.000 2.127 113 L HA -0.227 4.113 4.340 -0.001 0.000 0.211 113 L C 2.517 179.526 176.870 0.233 0.000 1.089 113 L CA 1.235 56.171 54.840 0.160 0.000 0.757 113 L CB -0.471 41.754 42.059 0.277 0.000 0.899 113 L HN 0.300 nan 8.230 nan 0.000 0.434 114 L N -0.730 120.586 121.223 0.155 0.000 2.109 114 L HA -0.083 4.257 4.340 -0.001 0.000 0.207 114 L C 2.659 179.584 176.870 0.091 0.000 1.086 114 L CA 1.178 56.086 54.840 0.113 0.000 0.760 114 L CB -0.982 41.093 42.059 0.027 0.000 0.910 114 L HN 0.304 nan 8.230 nan 0.000 0.437 115 G N 0.333 109.171 108.800 0.063 0.000 2.422 115 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.218 115 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.218 115 G C 1.558 176.463 174.900 0.008 0.000 1.146 115 G CA 0.541 45.661 45.100 0.033 0.000 0.769 115 G HN 0.295 nan 8.290 nan 0.000 0.547 116 I N 0.298 120.872 120.570 0.007 0.000 2.439 116 I HA -0.149 4.021 4.170 -0.001 0.000 0.251 116 I C 2.783 178.881 176.117 -0.032 0.000 1.139 116 I CA 1.096 62.371 61.300 -0.041 0.000 1.438 116 I CB -0.227 37.726 38.000 -0.078 0.000 1.085 116 I HN 0.287 nan 8.210 nan 0.000 0.427 117 Q N 1.544 121.387 119.800 0.071 0.000 2.084 117 Q HA -0.281 4.059 4.340 -0.001 0.000 0.202 117 Q C 2.119 178.092 176.000 -0.045 0.000 0.978 117 Q CA 1.928 57.778 55.803 0.077 0.000 0.844 117 Q CB -0.052 28.867 28.738 0.303 0.000 0.898 117 Q HN 0.542 nan 8.270 nan 0.000 0.426 118 E N 0.054 120.250 120.200 -0.005 0.000 2.077 118 E HA -0.207 4.142 4.350 -0.001 0.000 0.193 118 E C 2.080 178.636 176.600 -0.074 0.000 0.989 118 E CA 0.955 57.342 56.400 -0.022 0.000 0.800 118 E CB -0.142 29.564 29.700 0.010 0.000 0.746 118 E HN 0.375 nan 8.360 nan 0.000 0.452 119 L N 1.006 122.173 121.223 -0.093 0.000 2.261 119 L HA -0.150 4.189 4.340 -0.001 0.000 0.216 119 L C 1.919 178.713 176.870 -0.128 0.000 1.114 119 L CA 1.335 56.117 54.840 -0.096 0.000 0.777 119 L CB -0.215 41.770 42.059 -0.123 0.000 0.910 119 L HN 0.241 nan 8.230 nan 0.000 0.440 120 L N -0.937 120.054 121.223 -0.387 0.000 2.027 120 L HA -0.201 4.139 4.340 -0.001 0.000 0.206 120 L C 2.383 179.012 176.870 -0.402 0.000 1.074 120 L CA 1.841 56.216 54.840 -0.775 0.000 0.745 120 L CB -0.650 40.337 42.059 -1.786 0.000 0.898 120 L HN 0.444 nan 8.230 nan 0.000 0.433 121 N N -0.192 118.325 118.700 -0.305 0.000 2.207 121 N HA -0.090 4.650 4.740 -0.001 0.000 0.182 121 N C 0.076 175.672 175.510 0.144 0.000 1.020 121 N CA 0.477 53.568 53.050 0.068 0.000 0.858 121 N CB 0.420 38.958 38.487 0.085 0.000 0.991 121 N HN 0.340 nan 8.380 nan 0.000 0.427 122 E N 2.172 122.411 120.200 0.064 0.000 2.167 122 E HA 0.245 4.595 4.350 -0.001 0.000 0.247 122 E C -2.381 174.240 176.600 0.035 0.000 0.961 122 E CA -1.775 54.660 56.400 0.060 0.000 0.797 122 E CB 1.476 31.200 29.700 0.041 0.000 1.182 122 E HN 0.377 nan 8.360 nan 0.000 0.437 123 P HA 0.065 nan 4.420 nan 0.000 0.279 123 P C -0.527 176.702 177.300 -0.119 0.000 1.252 123 P CA -0.637 62.424 63.100 -0.066 0.000 0.811 123 P CB 0.853 32.364 31.700 -0.316 0.000 1.035 124 N N 1.559 120.202 118.700 -0.095 0.000 2.918 124 N HA 0.106 4.846 4.740 -0.001 0.000 0.247 124 N C 0.655 176.085 175.510 -0.134 0.000 1.117 124 N CA -0.478 52.517 53.050 -0.092 0.000 1.005 124 N CB -0.868 37.583 38.487 -0.060 0.000 1.297 124 N HN 0.144 nan 8.380 nan 0.000 0.513 125 I N 0.004 120.466 120.570 -0.179 0.000 3.176 125 I HA 0.050 4.219 4.170 -0.001 0.000 0.275 125 I C 1.867 177.980 176.117 -0.006 0.000 1.298 125 I CA 0.655 61.877 61.300 -0.129 0.000 1.445 125 I CB -0.601 37.248 38.000 -0.253 0.000 1.075 125 I HN 0.359 nan 8.210 nan 0.000 0.482 126 Q N 1.709 121.486 119.800 -0.038 0.000 2.167 126 Q HA -0.053 4.287 4.340 -0.001 0.000 0.202 126 Q C -0.185 175.767 176.000 -0.079 0.000 0.970 126 Q CA 1.348 57.135 55.803 -0.025 0.000 0.855 126 Q CB 0.180 28.904 28.738 -0.023 0.000 0.911 126 Q HN 0.628 nan 8.270 nan 0.000 0.438 127 D N 0.874 121.208 120.400 -0.110 0.000 2.405 127 D HA 0.206 4.845 4.640 -0.001 0.000 0.264 127 D C -2.601 173.589 176.300 -0.184 0.000 1.240 127 D CA -1.239 52.675 54.000 -0.142 0.000 0.893 127 D CB 1.306 42.050 40.800 -0.093 0.000 1.198 127 D HN 0.195 nan 8.370 nan 0.000 0.514 128 P HA 0.227 nan 4.420 nan 0.000 0.274 128 P C 0.015 177.166 177.300 -0.248 0.000 1.246 128 P CA -0.314 62.627 63.100 -0.266 0.000 0.795 128 P CB 1.746 33.213 31.700 -0.389 0.000 1.006 129 A N 0.346 122.999 122.820 -0.278 0.000 2.508 129 A HA 0.143 4.462 4.320 -0.001 0.000 0.250 129 A C 0.768 178.259 177.584 -0.155 0.000 1.208 129 A CA 0.255 52.039 52.037 -0.421 0.000 0.960 129 A CB -0.010 18.319 19.000 -1.118 0.000 1.099 129 A HN 0.643 nan 8.150 nan 0.000 0.542 130 Q N -1.459 118.289 119.800 -0.088 0.000 2.379 130 Q HA 0.670 5.010 4.340 -0.001 0.000 0.278 130 Q C 0.147 176.172 176.000 0.042 0.000 1.068 130 Q CA 0.014 55.826 55.803 0.015 0.000 0.816 130 Q CB 1.984 30.735 28.738 0.022 0.000 1.387 130 Q HN 0.126 nan 8.270 nan 0.000 0.413 131 A N 2.670 125.542 122.820 0.086 0.000 1.903 131 A HA -0.044 4.276 4.320 -0.001 0.000 0.213 131 A C 1.281 178.974 177.584 0.182 0.000 1.185 131 A CA 1.236 53.352 52.037 0.132 0.000 0.628 131 A CB -0.239 18.826 19.000 0.110 0.000 0.830 131 A HN 0.838 nan 8.150 nan 0.000 0.446 132 E N 0.706 121.008 120.200 0.169 0.000 2.007 132 E HA -0.073 4.277 4.350 -0.001 0.000 0.194 132 E C 2.273 179.030 176.600 0.263 0.000 0.999 132 E CA 1.580 58.115 56.400 0.226 0.000 0.811 132 E CB -0.777 29.087 29.700 0.272 0.000 0.762 132 E HN 0.495 nan 8.360 nan 0.000 0.450 133 A N 0.354 123.242 122.820 0.113 0.000 1.903 133 A HA -0.285 4.035 4.320 -0.001 0.000 0.219 133 A C 2.264 179.879 177.584 0.052 0.000 1.191 133 A CA 2.032 53.971 52.037 -0.163 0.000 0.638 133 A CB -1.154 17.512 19.000 -0.557 0.000 0.823 133 A HN 0.406 nan 8.150 nan 0.000 0.451 134 Y N 1.109 121.368 120.300 -0.068 0.000 2.053 134 Y HA -0.242 4.307 4.550 -0.001 0.000 0.277 134 Y C 2.777 178.705 175.900 0.045 0.000 1.159 134 Y CA 2.497 60.563 58.100 -0.056 0.000 1.125 134 Y CB -0.996 37.427 38.460 -0.061 0.000 0.969 134 Y HN 0.325 nan 8.280 nan 0.000 0.492 135 T N 1.592 116.185 114.554 0.065 0.000 2.665 135 T HA -0.220 4.129 4.350 -0.001 0.000 0.268 135 T C 1.946 176.631 174.700 -0.026 0.000 1.035 135 T CA 1.960 64.049 62.100 -0.018 0.000 1.151 135 T CB -0.421 68.505 68.868 0.098 0.000 0.862 135 T HN 0.286 nan 8.240 nan 0.000 0.438 136 I N 0.054 120.691 120.570 0.112 0.000 2.286 136 I HA -0.132 4.037 4.170 -0.001 0.000 0.248 136 I C 2.173 178.334 176.117 0.074 0.000 1.115 136 I CA 1.405 62.805 61.300 0.167 0.000 1.392 136 I CB -1.081 37.163 38.000 0.405 0.000 1.065 136 I HN 0.306 nan 8.210 nan 0.000 0.418 137 Y N 1.275 121.470 120.300 -0.175 0.000 2.145 137 Y HA -0.295 4.254 4.550 -0.001 0.000 0.286 137 Y C 2.899 178.583 175.900 -0.359 0.000 1.145 137 Y CA 2.058 59.868 58.100 -0.483 0.000 1.148 137 Y CB -0.234 37.777 38.460 -0.749 0.000 0.981 137 Y HN 0.143 nan 8.280 nan 0.000 0.507 138 C N 0.262 119.409 119.300 -0.255 0.000 2.500 138 C HA -0.126 4.334 4.460 -0.001 0.000 0.279 138 C C 2.576 177.439 174.990 -0.210 0.000 1.288 138 C CA 1.127 59.985 59.018 -0.268 0.000 1.710 138 C CB -0.954 26.556 27.740 -0.383 0.000 2.052 138 C HN 0.609 nan 8.230 nan 0.000 0.488 139 Q N 0.177 119.880 119.800 -0.162 0.000 2.062 139 Q HA -0.026 4.314 4.340 -0.001 0.000 0.196 139 Q C 0.683 176.631 176.000 -0.087 0.000 0.967 139 Q CA 0.913 56.656 55.803 -0.099 0.000 0.832 139 Q CB -0.159 28.544 28.738 -0.058 0.000 0.899 139 Q HN 0.500 nan 8.270 nan 0.000 0.442 140 N N 0.205 118.857 118.700 -0.080 0.000 2.752 140 N HA 0.094 4.834 4.740 -0.001 0.000 0.260 140 N C 0.083 175.559 175.510 -0.058 0.000 1.562 140 N CA -0.067 52.950 53.050 -0.055 0.000 0.788 140 N CB 0.698 39.177 38.487 -0.014 0.000 1.192 140 N HN -0.059 nan 8.380 nan 0.000 0.503 141 R N 0.667 121.072 120.500 -0.159 0.000 2.170 141 R HA -0.026 4.313 4.340 -0.001 0.000 0.242 141 R C 0.903 177.194 176.300 -0.016 0.000 1.145 141 R CA 1.556 57.527 56.100 -0.216 0.000 0.984 141 R CB -0.516 29.561 30.300 -0.372 0.000 0.869 141 R HN 0.306 nan 8.270 nan 0.000 0.455 142 V N 0.131 120.039 119.914 -0.011 0.000 2.346 142 V HA -0.118 4.002 4.120 -0.001 0.000 0.244 142 V C 2.192 178.305 176.094 0.032 0.000 1.037 142 V CA 1.836 64.145 62.300 0.014 0.000 1.029 142 V CB -0.456 31.361 31.823 -0.009 0.000 0.663 142 V HN 0.376 nan 8.190 nan 0.000 0.454 143 E N 0.097 120.312 120.200 0.026 0.000 2.130 143 E HA -0.299 4.051 4.350 -0.001 0.000 0.196 143 E C 1.977 178.599 176.600 0.038 0.000 0.998 143 E CA 1.930 58.336 56.400 0.010 0.000 0.806 143 E CB -0.631 29.076 29.700 0.011 0.000 0.738 143 E HN 0.648 nan 8.360 nan 0.000 0.459 144 Y N 1.561 121.866 120.300 0.007 0.000 2.030 144 Y HA -0.260 4.290 4.550 0.000 0.000 0.274 144 Y C 2.053 178.010 175.900 0.095 0.000 1.153 144 Y CA 2.575 60.747 58.100 0.120 0.000 1.115 144 Y CB -0.383 38.152 38.460 0.125 0.000 0.969 144 Y HN 0.059 nan 8.280 nan 0.000 0.488 145 E N 0.637 120.868 120.200 0.051 0.000 2.097 145 E HA -0.240 4.110 4.350 -0.001 0.000 0.196 145 E C 2.115 178.616 176.600 -0.165 0.000 1.000 145 E CA 1.713 58.073 56.400 -0.067 0.000 0.804 145 E CB -0.366 29.369 29.700 0.057 0.000 0.740 145 E HN 0.570 nan 8.360 nan 0.000 0.454 146 K N 0.322 120.649 120.400 -0.122 0.000 2.032 146 K HA -0.104 4.215 4.320 -0.001 0.000 0.209 146 K C 2.233 178.690 176.600 -0.239 0.000 1.048 146 K CA 0.907 57.106 56.287 -0.148 0.000 0.927 146 K CB -0.034 32.401 32.500 -0.110 0.000 0.712 146 K HN -0.055 nan 8.250 nan 0.000 0.441 147 R N 0.613 120.922 120.500 -0.319 0.000 2.091 147 R HA -0.109 4.231 4.340 -0.001 0.000 0.238 147 R C 2.319 178.325 176.300 -0.489 0.000 1.136 147 R CA 1.095 56.891 56.100 -0.506 0.000 0.959 147 R CB -0.927 28.838 30.300 -0.891 0.000 0.856 147 R HN 0.094 nan 8.270 nan 0.000 0.437 148 V N 1.197 120.827 119.914 -0.473 0.000 2.295 148 V HA -0.252 3.868 4.120 -0.001 0.000 0.246 148 V C 2.554 178.351 176.094 -0.495 0.000 1.049 148 V CA 1.780 63.735 62.300 -0.574 0.000 1.024 148 V CB -0.496 30.883 31.823 -0.741 0.000 0.648 148 V HN 0.314 nan 8.190 nan 0.000 0.447 149 R N 0.089 120.383 120.500 -0.343 0.000 2.091 149 R HA -0.142 4.198 4.340 -0.001 0.000 0.238 149 R C 2.409 178.594 176.300 -0.191 0.000 1.136 149 R CA 1.534 57.500 56.100 -0.223 0.000 0.959 149 R CB -0.625 29.588 30.300 -0.145 0.000 0.856 149 R HN 0.543 nan 8.270 nan 0.000 0.437 150 A N 0.593 123.283 122.820 -0.217 0.000 2.019 150 A HA -0.195 4.125 4.320 -0.001 0.000 0.219 150 A C 2.001 179.448 177.584 -0.229 0.000 1.164 150 A CA 1.081 52.996 52.037 -0.204 0.000 0.644 150 A CB -0.313 18.556 19.000 -0.217 0.000 0.805 150 A HN 0.340 nan 8.150 nan 0.000 0.449 151 Q N -0.993 118.660 119.800 -0.245 0.000 2.187 151 Q HA 0.025 4.365 4.340 -0.001 0.000 0.199 151 Q C 2.183 178.164 176.000 -0.031 0.000 0.957 151 Q CA 0.887 56.566 55.803 -0.206 0.000 0.857 151 Q CB -0.170 28.492 28.738 -0.127 0.000 0.929 151 Q HN 0.644 nan 8.270 nan 0.000 0.453 152 A N 0.835 123.659 122.820 0.006 0.000 1.897 152 A HA -0.167 4.152 4.320 -0.001 0.000 0.215 152 A C 1.980 179.588 177.584 0.040 0.000 1.181 152 A CA 1.578 53.736 52.037 0.202 0.000 0.620 152 A CB -0.306 18.775 19.000 0.135 0.000 0.821 152 A HN 0.149 nan 8.150 nan 0.000 0.443 153 K N 0.715 121.082 120.400 -0.056 0.000 2.026 153 K HA -0.149 4.171 4.320 -0.001 0.000 0.208 153 K C 1.995 178.517 176.600 -0.130 0.000 1.048 153 K CA 2.087 58.327 56.287 -0.080 0.000 0.929 153 K CB -0.345 32.100 32.500 -0.092 0.000 0.713 153 K HN 0.451 nan 8.250 nan 0.000 0.439 154 K N -0.896 119.358 120.400 -0.243 0.000 2.281 154 K HA -0.130 4.190 4.320 -0.001 0.000 0.203 154 K C 0.766 177.120 176.600 -0.409 0.000 1.046 154 K CA 1.371 57.427 56.287 -0.385 0.000 0.938 154 K CB -0.122 32.018 32.500 -0.600 0.000 0.737 154 K HN 0.242 nan 8.250 nan 0.000 0.458 155 F N 0.610 120.531 119.950 -0.049 0.000 2.639 155 F HA 0.328 4.854 4.527 -0.000 0.000 0.302 155 F C 0.638 176.321 175.800 -0.194 0.000 1.097 155 F CA -0.966 56.963 58.000 -0.119 0.000 1.294 155 F CB 0.628 39.529 39.000 -0.165 0.000 1.027 155 F HN -0.020 nan 8.300 nan 0.000 0.550 156 A N 1.067 123.882 122.820 -0.008 0.000 2.407 156 A HA 0.376 4.696 4.320 -0.001 0.000 0.248 156 A C -2.225 175.346 177.584 -0.022 0.000 1.082 156 A CA -1.261 50.753 52.037 -0.038 0.000 0.785 156 A CB -0.330 18.652 19.000 -0.030 0.000 1.020 156 A HN -0.020 nan 8.150 nan 0.000 0.489 157 P HA 0.124 nan 4.420 nan 0.000 0.263 157 P C 0.016 177.311 177.300 -0.008 0.000 1.195 157 P CA 0.412 63.502 63.100 -0.017 0.000 0.762 157 P CB 0.796 32.483 31.700 -0.020 0.000 0.799 158 S N 0.000 115.699 115.700 -0.002 0.000 2.498 158 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 158 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 158 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 158 S HN 0.000 nan 8.310 nan 0.000 0.517