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 3hcj_1_B DATA FIRST_RESID 2 DATA SEQUENCE SQFDLTPPSP AQRDALIAGL SDEEQRVLLH HGTEAPFcGV FLDNKLDGVY DATA SEQUENCE TCRLCGLPLF RSNAKFDSGT GWPSFFAPYD PAHVREIRDT SYGMIRTEIV DATA SEQUENCE CARCDSHLGH VFPDGPPPTG ERHcLNSVSL AFTEDGQPLP NPLQRAGAET DATA SEQUENCE QPA 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.721 174.600 0.202 0.000 1.055 2 S CA 0.000 58.334 58.200 0.223 0.000 1.107 2 S CB 0.000 63.444 63.200 0.406 0.000 0.593 3 Q N 2.167 122.094 119.800 0.212 0.000 2.280 3 Q HA 0.287 4.626 4.340 -0.001 0.000 0.202 3 Q C -0.763 175.095 176.000 -0.237 0.000 0.903 3 Q CA 0.427 56.208 55.803 -0.036 0.000 0.948 3 Q CB -0.179 28.474 28.738 -0.142 0.000 1.058 3 Q HN 0.601 nan 8.270 nan 0.000 0.493 4 F N 0.577 120.588 119.950 0.101 0.000 2.425 4 F HA 0.208 4.734 4.527 -0.001 0.000 0.331 4 F C 0.675 176.468 175.800 -0.011 0.000 1.085 4 F CA -1.333 56.684 58.000 0.027 0.000 1.028 4 F CB 1.076 40.060 39.000 -0.027 0.000 1.177 4 F HN -0.206 nan 8.300 nan 0.000 0.487 5 D N 3.080 123.541 120.400 0.101 0.000 2.365 5 D HA 0.185 4.824 4.640 -0.001 0.000 0.237 5 D C 0.355 176.673 176.300 0.030 0.000 1.190 5 D CA 0.078 54.104 54.000 0.044 0.000 0.867 5 D CB 0.660 41.465 40.800 0.009 0.000 1.050 5 D HN 0.504 nan 8.370 nan 0.000 0.491 6 L N 2.735 123.970 121.223 0.020 0.000 2.612 6 L HA 0.092 4.431 4.340 -0.001 0.000 0.230 6 L C 0.771 177.632 176.870 -0.015 0.000 1.140 6 L CA 0.035 54.865 54.840 -0.018 0.000 0.896 6 L CB -0.383 41.673 42.059 -0.005 0.000 1.065 6 L HN 0.282 nan 8.230 nan 0.000 0.447 7 T N 1.970 116.521 114.554 -0.006 0.000 2.908 7 T HA 0.089 4.438 4.350 -0.001 0.000 0.301 7 T C -2.121 172.570 174.700 -0.015 0.000 1.019 7 T CA -0.749 61.347 62.100 -0.007 0.000 1.152 7 T CB 0.395 69.261 68.868 -0.004 0.000 0.966 7 T HN -0.028 nan 8.240 nan 0.000 0.540 8 P HA 0.164 nan 4.420 nan 0.000 0.269 8 P C -2.342 174.947 177.300 -0.018 0.000 1.217 8 P CA -1.231 61.857 63.100 -0.020 0.000 0.783 8 P CB -0.450 31.241 31.700 -0.015 0.000 0.898 9 P HA -0.016 nan 4.420 nan 0.000 0.265 9 P C 0.047 177.339 177.300 -0.014 0.000 1.187 9 P CA 0.239 63.328 63.100 -0.018 0.000 0.766 9 P CB 0.076 31.763 31.700 -0.021 0.000 0.820 10 S N 3.404 119.097 115.700 -0.011 0.000 2.589 10 S HA 0.129 4.598 4.470 -0.001 0.000 0.265 10 S C -1.579 173.016 174.600 -0.008 0.000 1.342 10 S CA -0.670 57.525 58.200 -0.009 0.000 1.005 10 S CB -0.242 62.954 63.200 -0.007 0.000 0.909 10 S HN 0.252 nan 8.310 nan 0.000 0.555 11 P HA -0.135 nan 4.420 nan 0.000 0.216 11 P C 1.626 178.923 177.300 -0.005 0.000 1.154 11 P CA 2.191 65.287 63.100 -0.005 0.000 0.865 11 P CB -0.286 31.413 31.700 -0.003 0.000 0.789 12 A N -0.583 122.235 122.820 -0.004 0.000 1.902 12 A HA -0.270 4.049 4.320 -0.001 0.000 0.217 12 A C 2.276 179.858 177.584 -0.005 0.000 1.181 12 A CA 1.702 53.737 52.037 -0.003 0.000 0.623 12 A CB -1.366 17.633 19.000 -0.003 0.000 0.818 12 A HN 0.194 nan 8.150 nan 0.000 0.443 13 Q N -1.123 118.673 119.800 -0.007 0.000 2.084 13 Q HA -0.185 4.154 4.340 -0.001 0.000 0.202 13 Q C 2.404 178.398 176.000 -0.010 0.000 0.978 13 Q CA 1.642 57.440 55.803 -0.009 0.000 0.844 13 Q CB -0.194 28.538 28.738 -0.011 0.000 0.898 13 Q HN 0.694 nan 8.270 nan 0.000 0.426 14 R N 0.625 121.118 120.500 -0.011 0.000 2.092 14 R HA -0.160 4.180 4.340 -0.001 0.000 0.231 14 R C 1.295 177.589 176.300 -0.010 0.000 1.119 14 R CA 1.611 57.703 56.100 -0.014 0.000 0.970 14 R CB 0.044 30.334 30.300 -0.018 0.000 0.864 14 R HN 0.227 nan 8.270 nan 0.000 0.440 15 D N 0.474 120.871 120.400 -0.006 0.000 2.117 15 D HA -0.148 4.491 4.640 -0.001 0.000 0.197 15 D C 1.733 178.033 176.300 -0.000 0.000 0.987 15 D CA 1.626 55.625 54.000 -0.002 0.000 0.829 15 D CB -0.265 40.535 40.800 0.001 0.000 0.961 15 D HN 0.393 nan 8.370 nan 0.000 0.460 16 A N 0.627 123.446 122.820 -0.002 0.000 1.898 16 A HA -0.101 4.218 4.320 -0.001 0.000 0.216 16 A C 2.424 180.007 177.584 -0.001 0.000 1.181 16 A CA 0.878 52.914 52.037 -0.001 0.000 0.620 16 A CB -0.740 18.259 19.000 -0.002 0.000 0.819 16 A HN 0.200 nan 8.150 nan 0.000 0.442 17 L N -0.587 120.633 121.223 -0.004 0.000 2.056 17 L HA -0.148 4.191 4.340 -0.001 0.000 0.207 17 L C 2.420 179.290 176.870 -0.000 0.000 1.078 17 L CA 1.131 55.969 54.840 -0.004 0.000 0.749 17 L CB -0.548 41.505 42.059 -0.010 0.000 0.901 17 L HN 0.344 nan 8.230 nan 0.000 0.433 18 I N 0.146 120.716 120.570 -0.001 0.000 2.286 18 I HA -0.261 3.908 4.170 -0.001 0.000 0.248 18 I C 2.743 178.866 176.117 0.011 0.000 1.115 18 I CA 1.099 62.401 61.300 0.003 0.000 1.392 18 I CB -0.434 37.566 38.000 -0.000 0.000 1.065 18 I HN 0.203 nan 8.210 nan 0.000 0.418 19 A N 0.656 123.482 122.820 0.010 0.000 2.067 19 A HA -0.066 4.253 4.320 -0.001 0.000 0.219 19 A C 2.279 179.871 177.584 0.013 0.000 1.158 19 A CA 1.620 53.665 52.037 0.013 0.000 0.661 19 A CB -1.031 17.975 19.000 0.010 0.000 0.801 19 A HN 0.477 nan 8.150 nan 0.000 0.452 20 G N -1.017 107.790 108.800 0.011 0.000 2.880 20 G HA2 0.335 4.294 3.960 -0.001 0.000 0.209 20 G HA3 0.335 4.294 3.960 -0.001 0.000 0.209 20 G C 0.522 175.432 174.900 0.017 0.000 1.157 20 G CA -0.213 44.895 45.100 0.013 0.000 0.779 20 G HN 0.389 nan 8.290 nan 0.000 0.539 21 L N 1.596 122.831 121.223 0.019 0.000 2.399 21 L HA 0.363 4.702 4.340 -0.001 0.000 0.266 21 L C 1.091 177.977 176.870 0.028 0.000 1.114 21 L CA -0.737 54.118 54.840 0.025 0.000 0.804 21 L CB 1.499 43.574 42.059 0.026 0.000 1.146 21 L HN 0.165 nan 8.230 nan 0.000 0.451 22 S N -0.431 115.287 115.700 0.030 0.000 2.624 22 S HA 0.075 4.544 4.470 -0.001 0.000 0.263 22 S C 0.556 175.177 174.600 0.034 0.000 1.287 22 S CA -0.683 57.535 58.200 0.029 0.000 0.990 22 S CB 1.056 64.272 63.200 0.026 0.000 0.950 22 S HN 0.593 nan 8.310 nan 0.000 0.561 23 D N 0.720 121.140 120.400 0.032 0.000 2.116 23 D HA -0.147 4.492 4.640 -0.001 0.000 0.193 23 D C 1.735 178.061 176.300 0.043 0.000 0.998 23 D CA 1.776 55.799 54.000 0.038 0.000 0.836 23 D CB -0.389 40.429 40.800 0.030 0.000 0.951 23 D HN 0.845 nan 8.370 nan 0.000 0.449 24 E N 0.468 120.687 120.200 0.031 0.000 2.110 24 E HA -0.180 4.169 4.350 -0.001 0.000 0.193 24 E C 1.771 178.390 176.600 0.032 0.000 0.988 24 E CA 0.807 57.222 56.400 0.024 0.000 0.804 24 E CB 0.127 29.831 29.700 0.006 0.000 0.745 24 E HN 0.337 nan 8.360 nan 0.000 0.458 25 E N 0.176 120.397 120.200 0.036 0.000 2.077 25 E HA -0.214 4.135 4.350 -0.001 0.000 0.193 25 E C 2.250 178.884 176.600 0.057 0.000 0.989 25 E CA 1.071 57.497 56.400 0.043 0.000 0.800 25 E CB 0.001 29.725 29.700 0.040 0.000 0.746 25 E HN 0.335 nan 8.360 nan 0.000 0.452 26 Q N 0.332 120.171 119.800 0.066 0.000 2.084 26 Q HA -0.133 4.207 4.340 -0.001 0.000 0.202 26 Q C 2.225 178.332 176.000 0.179 0.000 0.978 26 Q CA 1.047 56.904 55.803 0.091 0.000 0.844 26 Q CB -0.090 28.707 28.738 0.099 0.000 0.898 26 Q HN 0.160 nan 8.270 nan 0.000 0.426 27 R N -0.147 120.460 120.500 0.178 0.000 2.091 27 R HA -0.152 4.187 4.340 -0.001 0.000 0.238 27 R C 2.277 178.695 176.300 0.197 0.000 1.136 27 R CA 1.546 57.778 56.100 0.220 0.000 0.959 27 R CB -0.313 30.044 30.300 0.094 0.000 0.856 27 R HN 0.123 nan 8.270 nan 0.000 0.437 28 V N 0.935 120.913 119.914 0.106 0.000 2.273 28 V HA -0.170 3.949 4.120 -0.001 0.000 0.242 28 V C 2.251 178.408 176.094 0.106 0.000 1.035 28 V CA 1.476 63.822 62.300 0.078 0.000 1.013 28 V CB -0.348 31.508 31.823 0.054 0.000 0.652 28 V HN 0.242 nan 8.190 nan 0.000 0.452 29 L N -0.606 120.672 121.223 0.092 0.000 2.093 29 L HA -0.083 4.256 4.340 -0.001 0.000 0.208 29 L C 2.047 178.907 176.870 -0.018 0.000 1.085 29 L CA 1.415 56.299 54.840 0.072 0.000 0.755 29 L CB -0.247 41.834 42.059 0.038 0.000 0.904 29 L HN 0.299 nan 8.230 nan 0.000 0.435 30 L N -1.883 119.279 121.223 -0.102 0.000 2.616 30 L HA 0.088 4.427 4.340 -0.001 0.000 0.229 30 L C 0.674 177.202 176.870 -0.569 0.000 1.110 30 L CA -0.031 54.602 54.840 -0.346 0.000 0.884 30 L CB 0.069 41.876 42.059 -0.420 0.000 1.115 30 L HN 0.295 nan 8.230 nan 0.000 0.481 31 H N -0.210 118.873 119.070 0.022 0.000 2.587 31 H HA 0.254 4.809 4.556 -0.001 0.000 0.245 31 H C -0.206 175.273 175.328 0.252 0.000 1.238 31 H CA -0.380 55.748 56.048 0.134 0.000 0.963 31 H CB 0.169 30.050 29.762 0.200 0.000 1.904 31 H HN 0.254 nan 8.280 nan 0.000 0.584 32 H N 0.367 119.517 119.070 0.133 0.000 2.862 32 H HA -0.180 4.375 4.556 -0.001 0.000 0.290 32 H C 1.484 176.633 175.328 -0.298 0.000 1.211 32 H CA 0.992 57.099 56.048 0.097 0.000 1.140 32 H CB -1.502 28.391 29.762 0.218 0.000 1.341 32 H HN 0.850 nan 8.280 nan 0.000 0.392 33 G N 0.020 108.508 108.800 -0.521 0.000 2.148 33 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.254 33 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.254 33 G C 0.696 175.512 174.900 -0.140 0.000 0.981 33 G CA 1.713 46.389 45.100 -0.707 0.000 0.670 33 G HN 1.720 nan 8.290 nan 0.000 0.528 34 T N -3.371 111.179 114.554 -0.006 0.000 0.541 34 T HA -0.181 4.168 4.350 -0.001 0.000 0.774 34 T C 0.857 175.294 174.700 -0.439 0.000 0.992 34 T CA 2.297 64.243 62.100 -0.258 0.000 4.077 34 T CB -1.013 67.772 68.868 -0.137 0.000 2.303 34 T HN 1.320 nan 8.240 nan 0.000 0.398 35 E N 0.711 120.523 120.200 -0.647 0.000 2.299 35 E HA 0.524 4.873 4.350 -0.001 0.000 0.193 35 E C 1.202 177.725 176.600 -0.127 0.000 0.998 35 E CA 0.812 56.969 56.400 -0.405 0.000 0.851 35 E CB -0.284 29.174 29.700 -0.404 0.000 0.795 35 E HN 1.089 nan 8.360 nan 0.000 0.492 36 A N 3.155 125.945 122.820 -0.051 0.000 2.354 36 A HA 0.378 4.697 4.320 -0.001 0.000 0.281 36 A C -2.161 175.496 177.584 0.122 0.000 1.174 36 A CA -1.468 50.573 52.037 0.007 0.000 0.828 36 A CB -0.128 18.881 19.000 0.016 0.000 1.099 36 A HN -0.037 nan 8.150 nan 0.000 0.516 37 P HA 0.457 nan 4.420 nan 0.000 0.275 37 P C -1.111 176.181 177.300 -0.014 0.000 1.227 37 P CA 0.160 63.368 63.100 0.180 0.000 0.781 37 P CB 0.481 32.249 31.700 0.113 0.000 0.906 38 F N 0.780 120.849 119.950 0.198 0.000 2.556 38 F HA 0.320 4.846 4.527 -0.001 0.000 0.314 38 F C -0.101 175.768 175.800 0.116 0.000 1.106 38 F CA -0.552 57.508 58.000 0.100 0.000 0.911 38 F CB 1.708 40.767 39.000 0.099 0.000 1.190 38 F HN 0.257 nan 8.300 nan 0.000 0.448 39 c N 3.704 122.405 118.600 0.167 0.000 2.439 39 c HA 0.654 5.223 4.570 -0.001 0.000 0.298 39 c C 0.784 174.908 174.090 0.057 0.000 1.094 39 c CA -0.659 55.728 56.329 0.097 0.000 1.609 39 c CB -1.446 41.047 42.510 -0.027 0.000 1.723 39 c HN 0.970 nan 8.230 nan 0.000 0.423 40 G N 3.093 111.937 108.800 0.073 0.000 2.559 40 G HA2 0.422 4.381 3.960 -0.001 0.000 0.235 40 G HA3 0.422 4.381 3.960 -0.001 0.000 0.235 40 G C -0.100 174.651 174.900 -0.247 0.000 1.266 40 G CA 0.524 45.532 45.100 -0.153 0.000 0.847 40 G HN 1.303 nan 8.290 nan 0.000 0.583 41 V N -0.576 119.048 119.914 -0.483 0.000 2.864 41 V HA 0.817 4.937 4.120 -0.001 0.000 0.314 41 V C -0.381 175.395 176.094 -0.530 0.000 1.073 41 V CA -1.096 61.032 62.300 -0.287 0.000 0.956 41 V CB 1.949 33.695 31.823 -0.128 0.000 1.023 41 V HN 0.654 nan 8.190 nan 0.000 0.435 42 F N 1.425 121.350 119.950 -0.041 0.000 2.859 42 F HA 0.428 4.955 4.527 -0.001 0.000 0.324 42 F C 1.174 177.055 175.800 0.135 0.000 1.158 42 F CA -0.244 57.792 58.000 0.061 0.000 1.147 42 F CB 1.004 40.054 39.000 0.083 0.000 1.137 42 F HN 0.314 nan 8.300 nan 0.000 0.516 43 L N 1.412 122.761 121.223 0.210 0.000 2.362 43 L HA -0.167 4.172 4.340 -0.001 0.000 0.219 43 L C 2.375 179.333 176.870 0.147 0.000 1.134 43 L CA 1.577 56.539 54.840 0.204 0.000 0.807 43 L CB -1.059 41.087 42.059 0.145 0.000 0.927 43 L HN 0.378 nan 8.230 nan 0.000 0.447 44 D N -0.666 119.796 120.400 0.103 0.000 2.149 44 D HA -0.220 4.419 4.640 -0.001 0.000 0.198 44 D C 0.878 177.205 176.300 0.044 0.000 0.990 44 D CA 0.471 54.507 54.000 0.060 0.000 0.839 44 D CB -0.216 40.607 40.800 0.038 0.000 0.948 44 D HN 0.349 nan 8.370 nan 0.000 0.460 45 N N 0.342 119.078 118.700 0.059 0.000 2.458 45 N HA 0.014 4.753 4.740 -0.001 0.000 0.270 45 N C 0.191 175.673 175.510 -0.047 0.000 1.102 45 N CA -0.340 52.679 53.050 -0.051 0.000 0.967 45 N CB 1.124 39.511 38.487 -0.167 0.000 1.078 45 N HN -0.160 nan 8.380 nan 0.000 0.471 46 K N 2.902 123.244 120.400 -0.096 0.000 2.374 46 K HA 0.238 4.557 4.320 -0.001 0.000 0.202 46 K C -0.158 176.354 176.600 -0.147 0.000 1.040 46 K CA -0.017 56.199 56.287 -0.117 0.000 1.085 46 K CB 0.163 32.617 32.500 -0.076 0.000 0.873 46 K HN 0.520 nan 8.250 nan 0.000 0.539 47 L N 1.577 122.721 121.223 -0.131 0.000 2.379 47 L HA 0.251 4.590 4.340 -0.001 0.000 0.269 47 L C 0.048 176.941 176.870 0.038 0.000 1.084 47 L CA -0.771 54.049 54.840 -0.034 0.000 0.802 47 L CB 0.628 42.727 42.059 0.066 0.000 1.175 47 L HN -0.127 nan 8.230 nan 0.000 0.448 48 D N 1.401 121.814 120.400 0.021 0.000 2.351 48 D HA 0.541 5.180 4.640 -0.001 0.000 0.251 48 D C 0.303 176.655 176.300 0.086 0.000 1.137 48 D CA 0.390 54.386 54.000 -0.006 0.000 0.879 48 D CB 1.758 42.500 40.800 -0.097 0.000 1.181 48 D HN 0.741 nan 8.370 nan 0.000 0.448 49 G N -0.075 108.758 108.800 0.055 0.000 2.435 49 G HA2 0.441 4.400 3.960 -0.001 0.000 0.296 49 G HA3 0.441 4.400 3.960 -0.001 0.000 0.296 49 G C -1.732 172.998 174.900 -0.284 0.000 1.240 49 G CA -0.462 44.479 45.100 -0.266 0.000 0.872 49 G HN 0.361 nan 8.290 nan 0.000 0.480 50 V N 0.197 119.735 119.914 -0.627 0.000 2.760 50 V HA 0.523 4.642 4.120 -0.001 0.000 0.309 50 V C -1.440 174.387 176.094 -0.445 0.000 1.077 50 V CA -0.722 61.368 62.300 -0.350 0.000 0.910 50 V CB 1.700 33.350 31.823 -0.288 0.000 1.008 50 V HN 0.635 nan 8.190 nan 0.000 0.424 51 Y N 2.384 122.613 120.300 -0.119 0.000 2.313 51 Y HA 0.555 5.104 4.550 -0.002 0.000 0.332 51 Y C 1.028 176.871 175.900 -0.096 0.000 1.071 51 Y CA -0.233 57.873 58.100 0.010 0.000 1.169 51 Y CB 1.776 40.312 38.460 0.126 0.000 1.192 51 Y HN 0.738 nan 8.280 nan 0.000 0.487 52 T N -0.777 113.801 114.554 0.040 0.000 2.918 52 T HA 0.253 4.602 4.350 -0.001 0.000 0.286 52 T C -0.311 174.393 174.700 0.006 0.000 1.026 52 T CA -1.039 61.011 62.100 -0.083 0.000 1.031 52 T CB 1.118 69.903 68.868 -0.139 0.000 1.046 52 T HN 0.824 nan 8.240 nan 0.000 0.479 53 C N 3.139 122.401 119.300 -0.064 0.000 2.517 53 C HA 0.182 4.642 4.460 -0.001 0.000 0.403 53 C C 2.220 177.215 174.990 0.008 0.000 1.467 53 C CA -0.005 59.002 59.018 -0.019 0.000 1.542 53 C CB -0.957 26.740 27.740 -0.072 0.000 2.482 53 C HN 1.109 nan 8.230 nan 0.000 0.610 54 R N 3.759 124.292 120.500 0.055 0.000 2.127 54 R HA -0.099 4.240 4.340 -0.001 0.000 0.238 54 R C 1.636 177.950 176.300 0.022 0.000 1.134 54 R CA 2.125 58.257 56.100 0.054 0.000 0.975 54 R CB -0.526 29.824 30.300 0.083 0.000 0.865 54 R HN 0.855 nan 8.270 nan 0.000 0.447 55 L N -0.548 120.680 121.223 0.009 0.000 2.049 55 L HA -0.033 4.306 4.340 -0.001 0.000 0.203 55 L C 2.092 178.950 176.870 -0.020 0.000 1.074 55 L CA 1.964 56.800 54.840 -0.006 0.000 0.749 55 L CB -0.285 41.766 42.059 -0.014 0.000 0.907 55 L HN 0.482 nan 8.230 nan 0.000 0.439 56 C N -2.088 117.190 119.300 -0.037 0.000 3.228 56 C HA 0.657 5.116 4.460 -0.001 0.000 0.290 56 C C 1.755 176.706 174.990 -0.066 0.000 1.301 56 C CA -0.057 58.931 59.018 -0.050 0.000 1.703 56 C CB -0.366 27.338 27.740 -0.060 0.000 2.141 56 C HN 0.817 nan 8.230 nan 0.000 0.656 57 G N 1.069 109.823 108.800 -0.075 0.000 2.179 57 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.260 57 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.260 57 G C -0.177 174.619 174.900 -0.173 0.000 0.977 57 G CA 0.331 45.373 45.100 -0.098 0.000 0.641 57 G HN 0.814 nan 8.290 nan 0.000 0.533 58 L N 3.218 124.313 121.223 -0.213 0.000 2.499 58 L HA 0.419 4.758 4.340 -0.001 0.000 0.273 58 L C -1.415 175.182 176.870 -0.455 0.000 1.195 58 L CA -1.449 53.164 54.840 -0.377 0.000 0.882 58 L CB 0.103 41.920 42.059 -0.403 0.000 1.133 58 L HN 0.035 nan 8.230 nan 0.000 0.483 59 P HA 0.044 nan 4.420 nan 0.000 0.271 59 P C -0.023 176.918 177.300 -0.597 0.000 1.226 59 P CA 0.247 62.853 63.100 -0.822 0.000 0.765 59 P CB 0.830 31.572 31.700 -1.597 0.000 0.835 60 L N 2.059 122.989 121.223 -0.489 0.000 2.663 60 L HA 0.316 4.655 4.340 -0.001 0.000 0.218 60 L C 0.254 176.594 176.870 -0.883 0.000 1.043 60 L CA 0.531 54.963 54.840 -0.680 0.000 0.876 60 L CB 0.087 41.622 42.059 -0.872 0.000 1.263 60 L HN 0.166 nan 8.230 nan 0.000 0.486 61 F N 0.216 120.142 119.950 -0.041 0.000 2.561 61 F HA 0.459 4.985 4.527 -0.001 0.000 0.313 61 F C 0.069 175.794 175.800 -0.125 0.000 1.126 61 F CA -0.972 56.952 58.000 -0.126 0.000 0.918 61 F CB 1.225 40.057 39.000 -0.280 0.000 1.199 61 F HN -0.226 nan 8.300 nan 0.000 0.444 62 R N 0.892 121.474 120.500 0.137 0.000 2.594 62 R HA 0.514 4.853 4.340 -0.001 0.000 0.272 62 R C -0.282 176.018 176.300 0.001 0.000 1.074 62 R CA -0.373 55.812 56.100 0.141 0.000 1.105 62 R CB 1.308 31.816 30.300 0.345 0.000 1.008 62 R HN 0.566 nan 8.270 nan 0.000 0.472 63 S N 2.035 117.726 115.700 -0.014 0.000 2.756 63 S HA 0.277 4.746 4.470 -0.001 0.000 0.303 63 S C -1.238 173.289 174.600 -0.122 0.000 1.135 63 S CA -0.808 57.410 58.200 0.029 0.000 1.066 63 S CB 0.576 63.914 63.200 0.230 0.000 1.008 63 S HN 0.647 nan 8.310 nan 0.000 0.482 64 N N 3.082 121.591 118.700 -0.318 0.000 2.287 64 N HA 0.393 5.133 4.740 -0.001 0.000 0.289 64 N C 0.616 175.927 175.510 -0.332 0.000 1.066 64 N CA -0.168 52.533 53.050 -0.581 0.000 0.841 64 N CB 2.037 39.695 38.487 -1.382 0.000 1.599 64 N HN 0.576 nan 8.380 nan 0.000 0.476 65 A N 3.282 125.887 122.820 -0.359 0.000 2.076 65 A HA -0.124 4.195 4.320 -0.001 0.000 0.220 65 A C 1.609 179.243 177.584 0.083 0.000 1.160 65 A CA 1.336 53.160 52.037 -0.356 0.000 0.653 65 A CB -0.145 18.658 19.000 -0.329 0.000 0.801 65 A HN 0.755 nan 8.150 nan 0.000 0.455 66 K N -1.375 119.061 120.400 0.060 0.000 2.365 66 K HA 0.100 4.419 4.320 -0.001 0.000 0.197 66 K C -0.530 176.356 176.600 0.476 0.000 1.042 66 K CA 0.012 56.439 56.287 0.233 0.000 0.987 66 K CB 0.044 32.667 32.500 0.206 0.000 0.779 66 K HN 0.393 nan 8.250 nan 0.000 0.484 67 F N 1.523 121.616 119.950 0.238 0.000 2.375 67 F HA 0.202 4.728 4.527 -0.002 0.000 0.333 67 F C 0.325 176.225 175.800 0.166 0.000 1.104 67 F CA -1.586 56.523 58.000 0.181 0.000 1.149 67 F CB 0.698 39.800 39.000 0.170 0.000 1.190 67 F HN -0.115 nan 8.300 nan 0.000 0.533 68 D N 0.323 120.873 120.400 0.250 0.000 2.365 68 D HA 0.204 4.843 4.640 -0.001 0.000 0.235 68 D C -0.534 175.812 176.300 0.077 0.000 1.368 68 D CA -0.147 53.929 54.000 0.126 0.000 1.001 68 D CB 1.205 42.055 40.800 0.082 0.000 1.364 68 D HN 0.309 nan 8.370 nan 0.000 0.577 69 S N 1.292 117.050 115.700 0.097 0.000 2.597 69 S HA 0.558 5.027 4.470 -0.001 0.000 0.224 69 S C 0.883 175.603 174.600 0.199 0.000 0.955 69 S CA 0.192 58.446 58.200 0.090 0.000 0.933 69 S CB 0.141 63.328 63.200 -0.021 0.000 0.788 69 S HN 0.919 nan 8.310 nan 0.000 0.488 70 G N 1.669 110.557 108.800 0.145 0.000 2.685 70 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.387 70 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.387 70 G C 0.477 175.453 174.900 0.126 0.000 1.324 70 G CA -0.235 44.939 45.100 0.124 0.000 0.878 70 G HN 0.440 nan 8.290 nan 0.000 0.527 71 T N -1.958 112.638 114.554 0.071 0.000 3.160 71 T HA 0.327 4.676 4.350 -0.001 0.000 0.257 71 T C 2.123 176.826 174.700 0.006 0.000 1.147 71 T CA 1.547 63.665 62.100 0.030 0.000 1.064 71 T CB 0.285 69.153 68.868 -0.000 0.000 0.949 71 T HN 1.790 nan 8.240 nan 0.000 0.526 72 G N -0.270 108.541 108.800 0.018 0.000 2.985 72 G HA2 0.336 4.295 3.960 -0.001 0.000 0.209 72 G HA3 0.336 4.295 3.960 -0.001 0.000 0.209 72 G C -0.289 174.440 174.900 -0.286 0.000 1.165 72 G CA -0.655 44.364 45.100 -0.135 0.000 0.776 72 G HN 0.517 nan 8.290 nan 0.000 0.541 73 W N -0.704 120.615 121.300 0.031 0.000 2.882 73 W HA 0.503 5.163 4.660 -0.001 0.000 0.345 73 W C -2.204 174.234 176.519 -0.134 0.000 1.125 73 W CA -2.370 54.960 57.345 -0.026 0.000 1.167 73 W CB 1.282 30.769 29.460 0.045 0.000 1.431 73 W HN -0.190 nan 8.180 nan 0.000 0.543 74 P HA 0.070 nan 4.420 nan 0.000 0.270 74 P C -0.387 176.872 177.300 -0.069 0.000 1.223 74 P CA -0.055 62.895 63.100 -0.250 0.000 0.785 74 P CB 0.495 31.664 31.700 -0.884 0.000 0.923 75 S N 1.165 116.834 115.700 -0.052 0.000 2.549 75 S HA 0.118 4.587 4.470 -0.001 0.000 0.286 75 S C 0.172 174.845 174.600 0.121 0.000 1.314 75 S CA 0.278 58.379 58.200 -0.166 0.000 1.062 75 S CB -0.895 62.050 63.200 -0.426 0.000 0.865 75 S HN 0.460 nan 8.310 nan 0.000 0.498 76 F N -1.174 118.961 119.950 0.309 0.000 2.656 76 F HA -0.198 4.328 4.527 -0.002 0.000 0.381 76 F C 0.194 176.261 175.800 0.446 0.000 0.603 76 F CA 0.111 58.310 58.000 0.332 0.000 1.335 76 F CB -2.251 36.893 39.000 0.239 0.000 1.836 76 F HN 0.443 nan 8.300 nan 0.000 0.290 77 F N 0.788 120.898 119.950 0.266 0.000 2.389 77 F HA 0.636 5.163 4.527 -0.001 0.000 0.337 77 F C 0.573 176.400 175.800 0.044 0.000 1.112 77 F CA -0.538 57.558 58.000 0.159 0.000 1.192 77 F CB 1.076 40.078 39.000 0.003 0.000 1.185 77 F HN 0.057 nan 8.300 nan 0.000 0.552 78 A N 4.091 126.970 122.820 0.098 0.000 2.594 78 A HA 0.704 5.023 4.320 -0.001 0.000 0.295 78 A C -2.911 174.569 177.584 -0.173 0.000 1.071 78 A CA -1.759 50.156 52.037 -0.204 0.000 0.685 78 A CB 1.544 20.394 19.000 -0.249 0.000 1.285 78 A HN 0.386 nan 8.150 nan 0.000 0.405 79 P HA -0.024 nan 4.420 nan 0.000 0.265 79 P C -0.117 177.115 177.300 -0.114 0.000 1.193 79 P CA 0.615 63.623 63.100 -0.153 0.000 0.765 79 P CB 0.347 31.931 31.700 -0.192 0.000 0.823 80 Y N 2.473 122.633 120.300 -0.235 0.000 2.184 80 Y HA -0.008 4.542 4.550 -0.001 0.000 0.290 80 Y C 0.669 176.387 175.900 -0.304 0.000 1.129 80 Y CA 1.458 59.419 58.100 -0.232 0.000 1.144 80 Y CB 0.545 38.846 38.460 -0.265 0.000 0.995 80 Y HN 0.298 nan 8.280 nan 0.000 0.513 81 D N -1.321 118.900 120.400 -0.298 0.000 2.977 81 D HA 0.153 4.792 4.640 -0.001 0.000 0.220 81 D C -2.286 173.833 176.300 -0.302 0.000 1.267 81 D CA -1.684 52.050 54.000 -0.443 0.000 0.884 81 D CB 2.133 42.416 40.800 -0.862 0.000 1.667 81 D HN -0.072 nan 8.370 nan 0.000 0.536 82 P HA -0.086 nan 4.420 nan 0.000 0.219 82 P C 0.972 178.249 177.300 -0.037 0.000 1.146 82 P CA 0.714 63.761 63.100 -0.087 0.000 0.808 82 P CB 0.206 31.869 31.700 -0.061 0.000 0.779 83 A N -1.071 121.730 122.820 -0.032 0.000 2.206 83 A HA -0.107 4.212 4.320 -0.001 0.000 0.211 83 A C 1.796 179.492 177.584 0.188 0.000 1.158 83 A CA 0.651 52.738 52.037 0.083 0.000 0.761 83 A CB -1.406 17.671 19.000 0.129 0.000 0.801 83 A HN 0.342 nan 8.150 nan 0.000 0.473 84 H N -2.025 117.011 119.070 -0.056 0.000 2.563 84 H HA 0.284 4.839 4.556 -0.001 0.000 0.264 84 H C -0.584 174.670 175.328 -0.123 0.000 0.957 84 H CA -0.016 55.966 56.048 -0.110 0.000 1.173 84 H CB 0.619 30.269 29.762 -0.186 0.000 1.420 84 H HN 0.237 nan 8.280 nan 0.000 0.551 85 V N 1.506 121.441 119.914 0.035 0.000 2.709 85 V HA 0.330 4.449 4.120 -0.001 0.000 0.308 85 V C -0.424 175.705 176.094 0.059 0.000 1.062 85 V CA -0.820 61.492 62.300 0.020 0.000 0.901 85 V CB 2.474 34.311 31.823 0.023 0.000 1.003 85 V HN 0.217 nan 8.190 nan 0.000 0.425 86 R N 2.487 123.024 120.500 0.061 0.000 2.803 86 R HA 0.696 5.036 4.340 -0.001 0.000 0.276 86 R C -1.065 175.283 176.300 0.080 0.000 0.978 86 R CA -0.861 55.279 56.100 0.066 0.000 0.939 86 R CB 2.545 32.877 30.300 0.052 0.000 1.179 86 R HN 0.676 nan 8.270 nan 0.000 0.472 87 E N 2.253 122.503 120.200 0.084 0.000 2.158 87 E HA 0.353 4.702 4.350 -0.001 0.000 0.271 87 E C -0.783 175.861 176.600 0.073 0.000 0.911 87 E CA -0.616 55.835 56.400 0.086 0.000 0.767 87 E CB 1.613 31.373 29.700 0.101 0.000 1.120 87 E HN 0.359 nan 8.360 nan 0.000 0.405 88 I N -1.375 119.241 120.570 0.077 0.000 2.934 88 I HA 0.500 4.669 4.170 -0.001 0.000 0.306 88 I C -0.440 175.721 176.117 0.073 0.000 1.110 88 I CA -1.247 60.097 61.300 0.073 0.000 1.019 88 I CB 1.671 39.720 38.000 0.082 0.000 1.227 88 I HN 0.260 nan 8.210 nan 0.000 0.434 89 R N 2.031 122.565 120.500 0.057 0.000 2.347 89 R HA 0.264 4.604 4.340 -0.001 0.000 0.304 89 R C -1.194 175.134 176.300 0.047 0.000 1.072 89 R CA -0.103 56.024 56.100 0.045 0.000 0.980 89 R CB 0.371 30.687 30.300 0.028 0.000 0.986 89 R HN 0.851 nan 8.270 nan 0.000 0.448 90 D N 2.566 122.996 120.400 0.049 0.000 2.308 90 D HA 0.093 4.732 4.640 -0.001 0.000 0.242 90 D C 0.084 176.362 176.300 -0.037 0.000 1.059 90 D CA -0.529 53.480 54.000 0.014 0.000 0.830 90 D CB 1.823 42.692 40.800 0.115 0.000 1.161 90 D HN 0.585 nan 8.370 nan 0.000 0.494 91 T N -0.073 114.417 114.554 -0.108 0.000 3.176 91 T HA 0.227 4.576 4.350 -0.001 0.000 0.263 91 T C 0.619 175.234 174.700 -0.141 0.000 1.021 91 T CA -0.414 61.632 62.100 -0.090 0.000 0.905 91 T CB -0.516 68.311 68.868 -0.069 0.000 1.057 91 T HN 0.278 nan 8.240 nan 0.000 0.558 92 S N 0.713 116.277 115.700 -0.227 0.000 2.603 92 S HA 0.373 4.842 4.470 -0.001 0.000 0.268 92 S C -0.055 174.477 174.600 -0.115 0.000 1.317 92 S CA -0.697 57.303 58.200 -0.333 0.000 1.012 92 S CB -0.335 62.530 63.200 -0.557 0.000 0.926 92 S HN 0.529 nan 8.310 nan 0.000 0.539 93 Y N -0.190 120.096 120.300 -0.024 0.000 3.589 93 Y HA -0.196 4.353 4.550 -0.002 0.000 0.218 93 Y C 1.508 177.400 175.900 -0.012 0.000 1.234 93 Y CA 0.823 58.919 58.100 -0.006 0.000 1.576 93 Y CB -2.163 36.302 38.460 0.008 0.000 1.487 93 Y HN 1.550 nan 8.280 nan 0.000 0.616 94 G N -0.520 108.308 108.800 0.046 0.000 2.203 94 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.263 94 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.263 94 G C 0.183 175.102 174.900 0.031 0.000 1.012 94 G CA 0.876 45.994 45.100 0.030 0.000 0.749 94 G HN 0.814 nan 8.290 nan 0.000 0.512 95 M N -2.204 117.418 119.600 0.037 0.000 2.846 95 M HA 0.880 5.359 4.480 -0.001 0.000 0.282 95 M C -1.019 175.288 176.300 0.011 0.000 1.266 95 M CA -1.380 53.935 55.300 0.026 0.000 0.766 95 M CB 1.674 34.295 32.600 0.034 0.000 1.739 95 M HN -0.135 nan 8.290 nan 0.000 0.442 96 I N 1.509 122.083 120.570 0.006 0.000 2.466 96 I HA 0.595 4.764 4.170 -0.001 0.000 0.289 96 I C -0.799 175.317 176.117 -0.002 0.000 1.026 96 I CA -0.337 60.964 61.300 0.002 0.000 1.078 96 I CB 1.695 39.694 38.000 -0.001 0.000 1.249 96 I HN 0.801 nan 8.210 nan 0.000 0.429 97 R N 2.791 123.297 120.500 0.011 0.000 2.774 97 R HA 0.587 4.926 4.340 -0.001 0.000 0.272 97 R C -0.760 175.565 176.300 0.042 0.000 1.000 97 R CA -0.844 55.255 56.100 -0.002 0.000 0.906 97 R CB 2.159 32.454 30.300 -0.008 0.000 1.227 97 R HN 0.427 nan 8.270 nan 0.000 0.468 98 T N 1.600 116.161 114.554 0.011 0.000 2.762 98 T HA 0.135 4.484 4.350 -0.001 0.000 0.303 98 T C -0.501 174.259 174.700 0.100 0.000 0.977 98 T CA -0.242 61.881 62.100 0.037 0.000 0.961 98 T CB 0.419 69.282 68.868 -0.010 0.000 0.944 98 T HN 0.390 nan 8.240 nan 0.000 0.481 99 E N 3.622 123.905 120.200 0.138 0.000 2.191 99 E HA 0.376 4.725 4.350 -0.001 0.000 0.278 99 E C -0.555 176.071 176.600 0.044 0.000 0.972 99 E CA -0.723 55.751 56.400 0.123 0.000 0.804 99 E CB 0.848 30.686 29.700 0.229 0.000 1.110 99 E HN 0.546 nan 8.360 nan 0.000 0.394 100 I N 5.282 125.823 120.570 -0.050 0.000 2.352 100 I HA 0.167 4.336 4.170 -0.001 0.000 0.290 100 I C 0.016 176.102 176.117 -0.051 0.000 1.036 100 I CA -0.581 60.718 61.300 -0.003 0.000 1.336 100 I CB 0.830 38.855 38.000 0.042 0.000 1.407 100 I HN 0.281 nan 8.210 nan 0.000 0.497 101 V N 3.728 123.651 119.914 0.015 0.000 3.001 101 V HA 0.448 4.568 4.120 -0.001 0.000 0.314 101 V C -0.129 175.967 176.094 0.003 0.000 1.099 101 V CA -1.104 61.195 62.300 -0.001 0.000 0.989 101 V CB 1.577 33.414 31.823 0.023 0.000 1.040 101 V HN 0.904 nan 8.190 nan 0.000 0.434 102 C N 3.695 122.983 119.300 -0.019 0.000 2.648 102 C HA 0.597 5.056 4.460 -0.001 0.000 0.415 102 C C 1.997 176.965 174.990 -0.037 0.000 1.366 102 C CA 0.368 59.360 59.018 -0.044 0.000 1.756 102 C CB -0.227 27.476 27.740 -0.061 0.000 2.549 102 C HN 1.391 nan 8.230 nan 0.000 0.597 103 A N 5.145 127.943 122.820 -0.037 0.000 2.070 103 A HA -0.137 4.182 4.320 -0.001 0.000 0.220 103 A C 2.387 179.948 177.584 -0.038 0.000 1.159 103 A CA 1.817 53.842 52.037 -0.020 0.000 0.656 103 A CB -0.382 18.622 19.000 0.006 0.000 0.800 103 A HN 0.977 nan 8.150 nan 0.000 0.453 104 R N -0.581 119.874 120.500 -0.074 0.000 2.075 104 R HA -0.062 4.278 4.340 -0.001 0.000 0.220 104 R C 1.960 178.230 176.300 -0.050 0.000 1.118 104 R CA 1.778 57.835 56.100 -0.071 0.000 0.986 104 R CB -0.339 29.895 30.300 -0.109 0.000 0.884 104 R HN 0.685 nan 8.270 nan 0.000 0.439 105 C N -0.990 118.277 119.300 -0.054 0.000 3.183 105 C HA 0.451 4.910 4.460 -0.001 0.000 0.285 105 C C -0.156 174.809 174.990 -0.041 0.000 1.313 105 C CA -0.195 58.797 59.018 -0.044 0.000 1.711 105 C CB 0.552 28.264 27.740 -0.047 0.000 2.135 105 C HN 0.631 nan 8.230 nan 0.000 0.651 106 D N 0.597 120.975 120.400 -0.036 0.000 2.876 106 D HA -0.133 4.506 4.640 -0.001 0.000 0.196 106 D C 0.256 176.525 176.300 -0.051 0.000 1.014 106 D CA 1.455 55.435 54.000 -0.032 0.000 1.012 106 D CB -1.771 39.010 40.800 -0.032 0.000 1.080 106 D HN 0.591 nan 8.370 nan 0.000 0.438 107 S N -0.270 115.402 115.700 -0.046 0.000 2.579 107 S HA 0.099 4.568 4.470 -0.001 0.000 0.275 107 S C 0.240 174.837 174.600 -0.006 0.000 1.345 107 S CA -0.259 57.919 58.200 -0.037 0.000 1.031 107 S CB 0.809 63.998 63.200 -0.020 0.000 0.892 107 S HN 0.361 nan 8.310 nan 0.000 0.529 108 H N 1.832 120.859 119.070 -0.071 0.000 2.848 108 H HA 0.247 4.802 4.556 -0.001 0.000 0.317 108 H C 0.521 175.857 175.328 0.013 0.000 1.046 108 H CA 0.117 56.142 56.048 -0.037 0.000 1.470 108 H CB 0.148 29.896 29.762 -0.023 0.000 1.483 108 H HN 0.505 nan 8.280 nan 0.000 0.548 109 L N 3.866 124.764 121.223 -0.542 0.000 2.537 109 L HA 0.441 4.781 4.340 -0.001 0.000 0.224 109 L C 1.210 177.817 176.870 -0.439 0.000 1.065 109 L CA 0.483 55.145 54.840 -0.298 0.000 0.860 109 L CB 0.296 42.367 42.059 0.021 0.000 1.086 109 L HN 0.863 nan 8.230 nan 0.000 0.482 110 G N -1.507 106.775 108.800 -0.863 0.000 2.344 110 G HA2 0.266 4.225 3.960 -0.001 0.000 0.282 110 G HA3 0.266 4.225 3.960 -0.001 0.000 0.282 110 G C -1.891 172.677 174.900 -0.553 0.000 1.281 110 G CA -0.762 44.088 45.100 -0.416 0.000 0.877 110 G HN 0.091 nan 8.290 nan 0.000 0.494 111 H N -2.147 116.950 119.070 0.045 0.000 2.928 111 H HA 0.630 5.186 4.556 -0.001 0.000 0.371 111 H C -0.732 174.467 175.328 -0.215 0.000 1.186 111 H CA -0.759 55.209 56.048 -0.134 0.000 1.134 111 H CB 2.391 31.897 29.762 -0.427 0.000 1.824 111 H HN 0.371 nan 8.280 nan 0.000 0.554 112 V N 3.032 122.860 119.914 -0.143 0.000 2.364 112 V HA 0.216 4.335 4.120 -0.001 0.000 0.272 112 V C -0.665 175.214 176.094 -0.359 0.000 1.036 112 V CA -0.255 61.923 62.300 -0.204 0.000 0.880 112 V CB -0.432 31.324 31.823 -0.112 0.000 0.991 112 V HN 0.462 nan 8.190 nan 0.000 0.460 113 F N 6.458 126.348 119.950 -0.100 0.000 2.432 113 F HA 0.514 5.041 4.527 -0.001 0.000 0.329 113 F C -1.481 174.244 175.800 -0.125 0.000 1.076 113 F CA -2.306 55.640 58.000 -0.091 0.000 1.018 113 F CB 1.704 40.655 39.000 -0.082 0.000 1.201 113 F HN 0.312 nan 8.300 nan 0.000 0.489 114 P HA 0.083 nan 4.420 nan 0.000 0.249 114 P C -0.518 176.782 177.300 0.001 0.000 1.544 114 P CA 0.204 63.314 63.100 0.016 0.000 0.932 114 P CB -0.222 31.489 31.700 0.018 0.000 1.524 115 D N -1.558 118.842 120.400 -0.001 0.000 2.593 115 D HA 0.225 4.864 4.640 -0.001 0.000 0.241 115 D C 0.867 177.136 176.300 -0.052 0.000 1.257 115 D CA -0.605 53.377 54.000 -0.031 0.000 0.828 115 D CB -0.125 40.647 40.800 -0.047 0.000 1.049 115 D HN -0.010 nan 8.370 nan 0.000 0.490 116 G N 0.782 109.542 108.800 -0.066 0.000 2.568 116 G HA2 0.546 4.505 3.960 -0.001 0.000 0.293 116 G HA3 0.546 4.505 3.960 -0.001 0.000 0.293 116 G C -2.515 172.356 174.900 -0.049 0.000 1.347 116 G CA -1.429 43.623 45.100 -0.079 0.000 1.039 116 G HN -0.011 nan 8.290 nan 0.000 0.523 117 P HA 0.255 nan 4.420 nan 0.000 0.274 117 P C -2.551 174.749 177.300 -0.001 0.000 1.231 117 P CA -1.095 62.000 63.100 -0.008 0.000 0.790 117 P CB 0.899 32.606 31.700 0.011 0.000 0.951 118 P HA 0.144 nan 4.420 nan 0.000 0.272 118 P C -1.598 175.717 177.300 0.025 0.000 1.240 118 P CA -1.097 62.010 63.100 0.011 0.000 0.791 118 P CB -0.503 31.202 31.700 0.008 0.000 0.978 119 P HA -0.066 nan 4.420 nan 0.000 0.224 119 P C 1.368 178.682 177.300 0.022 0.000 1.157 119 P CA 1.315 64.429 63.100 0.024 0.000 0.799 119 P CB -0.475 31.242 31.700 0.028 0.000 0.809 120 T N -3.869 110.704 114.554 0.031 0.000 2.904 120 T HA 0.135 4.484 4.350 -0.001 0.000 0.267 120 T C 1.800 176.497 174.700 -0.005 0.000 1.059 120 T CA 1.227 63.342 62.100 0.025 0.000 1.137 120 T CB -1.293 67.608 68.868 0.055 0.000 0.879 120 T HN 0.241 nan 8.240 nan 0.000 0.467 121 G N 1.373 110.163 108.800 -0.016 0.000 2.189 121 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.267 121 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.267 121 G C -0.199 174.656 174.900 -0.075 0.000 0.975 121 G CA 0.317 45.397 45.100 -0.035 0.000 0.644 121 G HN 0.694 nan 8.290 nan 0.000 0.537 122 E N -0.035 120.092 120.200 -0.122 0.000 2.227 122 E HA 0.490 4.839 4.350 -0.001 0.000 0.282 122 E C 0.338 176.704 176.600 -0.390 0.000 1.015 122 E CA -0.643 55.600 56.400 -0.260 0.000 0.823 122 E CB 1.136 30.636 29.700 -0.334 0.000 1.081 122 E HN 0.324 nan 8.360 nan 0.000 0.396 123 R N 2.383 122.672 120.500 -0.352 0.000 2.338 123 R HA 0.228 4.567 4.340 -0.001 0.000 0.317 123 R C -1.029 174.988 176.300 -0.472 0.000 0.968 123 R CA -0.624 55.262 56.100 -0.357 0.000 0.849 123 R CB 0.585 30.803 30.300 -0.135 0.000 1.128 123 R HN 0.572 nan 8.270 nan 0.000 0.448 124 H N 3.172 121.963 119.070 -0.465 0.000 2.741 124 H HA 0.245 4.800 4.556 -0.001 0.000 0.282 124 H C -0.555 174.563 175.328 -0.349 0.000 1.122 124 H CA -0.309 55.402 56.048 -0.561 0.000 1.293 124 H CB 0.649 29.597 29.762 -1.356 0.000 1.415 124 H HN 0.419 nan 8.280 nan 0.000 0.472 125 c N 5.700 124.313 118.600 0.022 0.000 2.265 125 c HA 0.352 4.921 4.570 -0.001 0.000 0.332 125 c C 0.211 174.385 174.090 0.139 0.000 1.248 125 c CA -0.818 55.587 56.329 0.128 0.000 1.727 125 c CB -1.036 41.683 42.510 0.348 0.000 2.348 125 c HN 0.695 nan 8.230 nan 0.000 0.519 126 L N 3.997 125.289 121.223 0.115 0.000 2.325 126 L HA 0.459 4.798 4.340 -0.001 0.000 0.278 126 L C 0.268 177.275 176.870 0.228 0.000 1.023 126 L CA -0.299 54.627 54.840 0.143 0.000 0.811 126 L CB 0.756 42.868 42.059 0.088 0.000 1.249 126 L HN 0.614 nan 8.230 nan 0.000 0.431 127 N N 0.711 119.528 118.700 0.194 0.000 2.422 127 N HA 0.028 4.768 4.740 -0.001 0.000 0.264 127 N C 0.948 176.553 175.510 0.157 0.000 1.063 127 N CA 0.023 53.156 53.050 0.139 0.000 0.959 127 N CB 1.677 40.247 38.487 0.137 0.000 1.087 127 N HN 0.729 nan 8.380 nan 0.000 0.483 128 S N 2.260 117.971 115.700 0.018 0.000 2.442 128 S HA -0.101 4.369 4.470 -0.001 0.000 0.236 128 S C 1.720 176.384 174.600 0.106 0.000 1.007 128 S CA 0.713 58.932 58.200 0.031 0.000 0.965 128 S CB -0.197 62.809 63.200 -0.323 0.000 0.773 128 S HN 0.344 nan 8.310 nan 0.000 0.504 129 V N 1.807 121.730 119.914 0.015 0.000 2.759 129 V HA -0.051 4.069 4.120 -0.001 0.000 0.256 129 V C 2.428 178.582 176.094 0.100 0.000 1.080 129 V CA 1.757 64.076 62.300 0.032 0.000 1.101 129 V CB -0.834 30.962 31.823 -0.044 0.000 0.698 129 V HN 0.561 nan 8.190 nan 0.000 0.477 130 S N -0.386 115.398 115.700 0.141 0.000 2.562 130 S HA 0.279 4.749 4.470 -0.001 0.000 0.221 130 S C 0.505 175.216 174.600 0.186 0.000 0.975 130 S CA 0.382 58.673 58.200 0.151 0.000 0.918 130 S CB -0.097 63.189 63.200 0.143 0.000 0.772 130 S HN 0.374 nan 8.310 nan 0.000 0.531 131 L N 0.794 122.175 121.223 0.262 0.000 2.381 131 L HA 0.777 5.116 4.340 -0.001 0.000 0.268 131 L C -0.291 176.796 176.870 0.361 0.000 0.997 131 L CA -0.814 54.233 54.840 0.344 0.000 0.818 131 L CB 1.824 44.178 42.059 0.491 0.000 1.310 131 L HN 0.008 nan 8.230 nan 0.000 0.416 132 A N 1.915 124.909 122.820 0.290 0.000 2.313 132 A HA 0.825 5.144 4.320 -0.001 0.000 0.323 132 A C -1.567 176.149 177.584 0.220 0.000 1.133 132 A CA -0.383 51.797 52.037 0.238 0.000 0.847 132 A CB 1.580 20.649 19.000 0.114 0.000 1.308 132 A HN 0.540 nan 8.150 nan 0.000 0.475 133 F N 0.337 120.250 119.950 -0.062 0.000 2.507 133 F HA 0.625 5.151 4.527 -0.001 0.000 0.325 133 F C -0.289 175.385 175.800 -0.211 0.000 1.116 133 F CA -0.051 57.757 58.000 -0.320 0.000 0.930 133 F CB 2.287 41.019 39.000 -0.447 0.000 1.146 133 F HN 0.419 nan 8.300 nan 0.000 0.447 134 T N 5.333 119.293 114.554 -0.990 0.000 2.786 134 T HA 0.182 4.531 4.350 -0.001 0.000 0.283 134 T C -0.609 173.433 174.700 -1.096 0.000 0.992 134 T CA -0.568 61.090 62.100 -0.736 0.000 0.954 134 T CB 1.113 69.717 68.868 -0.439 0.000 0.934 134 T HN 0.675 nan 8.240 nan 0.000 0.440 135 E N 2.664 122.489 120.200 -0.625 0.000 2.392 135 E HA 0.001 4.350 4.350 -0.001 0.000 0.264 135 E C -0.418 176.032 176.600 -0.249 0.000 1.024 135 E CA -0.596 55.606 56.400 -0.330 0.000 0.903 135 E CB 0.515 30.209 29.700 -0.010 0.000 0.963 135 E HN 0.438 nan 8.360 nan 0.000 0.432 136 D N 2.270 122.564 120.400 -0.176 0.000 2.533 136 D HA 0.094 4.733 4.640 -0.001 0.000 0.236 136 D C 0.915 177.169 176.300 -0.078 0.000 1.137 136 D CA 1.645 55.576 54.000 -0.115 0.000 0.867 136 D CB 0.902 41.654 40.800 -0.078 0.000 1.170 136 D HN 0.756 nan 8.370 nan 0.000 0.474 137 G N 2.048 110.809 108.800 -0.064 0.000 2.213 137 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.236 137 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.236 137 G C 0.215 175.086 174.900 -0.049 0.000 0.991 137 G CA -0.269 44.804 45.100 -0.045 0.000 0.629 137 G HN 0.468 nan 8.290 nan 0.000 0.517 138 Q N 1.348 121.105 119.800 -0.072 0.000 2.235 138 Q HA 0.485 4.824 4.340 -0.001 0.000 0.250 138 Q C -2.347 173.611 176.000 -0.070 0.000 0.909 138 Q CA -2.018 53.744 55.803 -0.068 0.000 0.910 138 Q CB 1.580 30.269 28.738 -0.081 0.000 1.223 138 Q HN 0.308 nan 8.270 nan 0.000 0.432 139 P HA 0.062 nan 4.420 nan 0.000 0.269 139 P C 0.027 177.293 177.300 -0.057 0.000 1.209 139 P CA -0.113 62.962 63.100 -0.042 0.000 0.776 139 P CB 0.629 32.311 31.700 -0.030 0.000 0.876 140 L N 4.546 125.741 121.223 -0.046 0.000 2.492 140 L HA -0.003 4.336 4.340 -0.001 0.000 0.280 140 L C -0.439 176.400 176.870 -0.052 0.000 1.240 140 L CA -0.981 53.822 54.840 -0.063 0.000 0.831 140 L CB -0.329 41.718 42.059 -0.022 0.000 1.100 140 L HN 0.391 nan 8.230 nan 0.000 0.505 141 P HA -0.172 nan 4.420 nan 0.000 0.217 141 P C 0.249 177.531 177.300 -0.029 0.000 1.151 141 P CA 0.890 63.964 63.100 -0.045 0.000 0.828 141 P CB -0.102 31.569 31.700 -0.048 0.000 0.788 142 N N -0.096 118.588 118.700 -0.026 0.000 2.686 142 N HA -0.122 4.617 4.740 -0.001 0.000 0.261 142 N C -1.371 174.130 175.510 -0.015 0.000 1.001 142 N CA 0.539 53.582 53.050 -0.011 0.000 0.764 142 N CB -0.935 37.553 38.487 0.000 0.000 0.898 142 N HN 0.222 nan 8.380 nan 0.000 0.544 143 P HA -0.126 nan 4.420 nan 0.000 0.225 143 P C 1.375 178.667 177.300 -0.014 0.000 1.148 143 P CA 0.823 63.914 63.100 -0.016 0.000 0.779 143 P CB 0.190 31.880 31.700 -0.017 0.000 0.780 144 L N -1.348 119.867 121.223 -0.015 0.000 2.558 144 L HA 0.101 4.440 4.340 -0.001 0.000 0.225 144 L C 0.659 177.522 176.870 -0.011 0.000 1.128 144 L CA 0.238 55.070 54.840 -0.013 0.000 0.868 144 L CB -0.639 41.411 42.059 -0.015 0.000 1.006 144 L HN -0.077 nan 8.230 nan 0.000 0.454 145 Q N 0.535 120.329 119.800 -0.010 0.000 2.487 145 Q HA -0.158 4.181 4.340 -0.001 0.000 0.279 145 Q C -0.327 175.665 176.000 -0.014 0.000 1.228 145 Q CA 0.723 56.519 55.803 -0.012 0.000 0.873 145 Q CB -1.316 27.414 28.738 -0.012 0.000 1.260 145 Q HN 0.446 nan 8.270 nan 0.000 0.471 146 R N -0.124 120.369 120.500 -0.011 0.000 2.539 146 R HA 0.571 4.910 4.340 -0.001 0.000 0.275 146 R C 0.683 176.963 176.300 -0.034 0.000 1.077 146 R CA 0.478 56.568 56.100 -0.017 0.000 1.097 146 R CB 0.606 30.904 30.300 -0.004 0.000 1.018 146 R HN 0.291 nan 8.270 nan 0.000 0.483 147 A N 1.056 123.849 122.820 -0.045 0.000 2.313 147 A HA 0.576 4.895 4.320 -0.001 0.000 0.261 147 A C 0.943 178.470 177.584 -0.095 0.000 1.090 147 A CA 0.629 52.631 52.037 -0.058 0.000 0.807 147 A CB 0.192 19.163 19.000 -0.048 0.000 1.055 147 A HN 0.857 nan 8.150 nan 0.000 0.492 148 G N -0.389 108.350 108.800 -0.100 0.000 2.496 148 G HA2 0.176 4.135 3.960 -0.001 0.000 0.243 148 G HA3 0.176 4.135 3.960 -0.001 0.000 0.243 148 G C 1.246 176.032 174.900 -0.189 0.000 1.176 148 G CA 1.145 46.161 45.100 -0.141 0.000 0.940 148 G HN 2.042 nan 8.290 nan 0.000 0.573 149 A N -0.301 122.327 122.820 -0.319 0.000 1.986 149 A HA -0.009 4.310 4.320 -0.001 0.000 0.220 149 A C 2.079 179.474 177.584 -0.316 0.000 1.171 149 A CA 2.681 54.481 52.037 -0.396 0.000 0.640 149 A CB -0.550 18.009 19.000 -0.735 0.000 0.811 149 A HN 0.967 nan 8.150 nan 0.000 0.451 150 E N -0.423 119.583 120.200 -0.323 0.000 2.418 150 E HA -0.105 4.244 4.350 -0.001 0.000 0.197 150 E C 1.548 178.153 176.600 0.010 0.000 1.026 150 E CA 1.173 57.580 56.400 0.012 0.000 0.862 150 E CB -0.102 29.662 29.700 0.106 0.000 0.799 150 E HN 0.786 nan 8.360 nan 0.000 0.518 151 T N -2.464 112.064 114.554 -0.044 0.000 3.129 151 T HA 0.099 4.448 4.350 -0.001 0.000 0.251 151 T C 0.655 175.341 174.700 -0.023 0.000 1.117 151 T CA -0.128 61.954 62.100 -0.030 0.000 1.034 151 T CB 0.193 69.037 68.868 -0.040 0.000 0.968 151 T HN 0.002 nan 8.240 nan 0.000 0.526 152 Q N 0.843 120.633 119.800 -0.016 0.000 2.572 152 Q HA 0.493 4.832 4.340 -0.001 0.000 0.284 152 Q C -2.912 173.093 176.000 0.009 0.000 1.091 152 Q CA -2.922 52.876 55.803 -0.009 0.000 0.840 152 Q CB 1.236 29.965 28.738 -0.015 0.000 1.433 152 Q HN 0.073 nan 8.270 nan 0.000 0.471 153 P HA -0.025 nan 4.420 nan 0.000 0.269 153 P C -1.044 176.288 177.300 0.053 0.000 1.217 153 P CA 0.229 63.329 63.100 -0.001 0.000 0.783 153 P CB 0.323 32.015 31.700 -0.013 0.000 0.898 154 A N 0.000 122.845 122.820 0.042 0.000 2.254 154 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 154 A CA 0.000 52.127 52.037 0.151 0.000 0.836 154 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 154 A HN 0.000 nan 8.150 nan 0.000 0.486