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 3gfq_1_C DATA FIRST_RESID 3 DATA SEQUENCE MLVINGTPRK HGRTRIAASY IAALYHTDLI DLSEFVLPVF NGEAEQSELL DATA SEQUENCE KVQELKQRVT KADAIVLLSP EYHSGMSGAL KNALDFLSSE QFKYKPVALL DATA SEQUENCE AVAGGGLGGI NALNNMRTVM RGVYANVIPK QLVLDPVHID VENATVAENI DATA SEQUENCE KESIKELVEE LSMFAKA 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 3 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.289 176.300 -0.019 0.000 1.140 3 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 3 M CB 0.000 32.589 32.600 -0.018 0.000 1.302 4 L N 5.492 126.694 121.223 -0.035 0.000 2.334 4 L HA 0.894 5.234 4.340 -0.000 0.000 0.276 4 L C -1.729 175.114 176.870 -0.044 0.000 1.014 4 L CA -0.393 54.423 54.840 -0.041 0.000 0.815 4 L CB 2.127 44.151 42.059 -0.059 0.000 1.268 4 L HN 0.549 nan 8.230 nan 0.000 0.428 5 V N 5.901 125.791 119.914 -0.040 0.000 2.555 5 V HA 0.547 4.667 4.120 -0.000 0.000 0.302 5 V C -0.203 175.865 176.094 -0.043 0.000 1.038 5 V CA -0.445 61.833 62.300 -0.037 0.000 0.887 5 V CB 1.811 33.620 31.823 -0.024 0.000 0.991 5 V HN 0.630 nan 8.190 nan 0.000 0.434 6 I N 3.486 124.031 120.570 -0.041 0.000 2.447 6 I HA 0.371 4.541 4.170 -0.000 0.000 0.287 6 I C -0.390 175.703 176.117 -0.040 0.000 1.023 6 I CA -0.640 60.629 61.300 -0.050 0.000 1.083 6 I CB 1.885 39.856 38.000 -0.049 0.000 1.245 6 I HN 0.594 nan 8.210 nan 0.000 0.434 7 N N 4.279 122.958 118.700 -0.034 0.000 2.411 7 N HA 0.207 4.947 4.740 -0.000 0.000 0.259 7 N C 1.006 176.495 175.510 -0.036 0.000 1.103 7 N CA 0.052 53.085 53.050 -0.029 0.000 0.954 7 N CB 1.625 40.106 38.487 -0.010 0.000 1.085 7 N HN 0.747 nan 8.380 nan 0.000 0.485 8 G N 1.953 110.716 108.800 -0.061 0.000 2.464 8 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.217 8 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.217 8 G C 0.594 175.441 174.900 -0.089 0.000 1.138 8 G CA 0.312 45.365 45.100 -0.079 0.000 0.793 8 G HN 0.583 nan 8.290 nan 0.000 0.539 9 T N 1.418 115.916 114.554 -0.093 0.000 2.851 9 T HA 0.385 4.735 4.350 -0.000 0.000 0.298 9 T C -1.380 173.326 174.700 0.011 0.000 0.977 9 T CA -1.359 60.700 62.100 -0.068 0.000 1.126 9 T CB 1.789 70.608 68.868 -0.081 0.000 0.916 9 T HN -0.055 nan 8.240 nan 0.000 0.529 10 P HA 0.122 nan 4.420 nan 0.000 0.230 10 P C -0.026 177.306 177.300 0.053 0.000 1.168 10 P CA 0.280 63.428 63.100 0.080 0.000 0.793 10 P CB 0.219 31.989 31.700 0.117 0.000 0.851 11 R N 0.982 121.487 120.500 0.008 0.000 2.370 11 R HA 0.130 4.470 4.340 -0.000 0.000 0.309 11 R C 1.062 177.307 176.300 -0.091 0.000 1.059 11 R CA 0.106 56.138 56.100 -0.113 0.000 0.981 11 R CB 0.382 30.449 30.300 -0.388 0.000 0.972 11 R HN 0.153 nan 8.270 nan 0.000 0.437 12 K N 1.713 122.145 120.400 0.052 0.000 2.097 12 K HA -0.131 4.188 4.320 -0.000 0.000 0.206 12 K C 1.312 177.972 176.600 0.099 0.000 1.049 12 K CA 1.210 57.554 56.287 0.094 0.000 0.933 12 K CB -0.015 32.568 32.500 0.138 0.000 0.717 12 K HN 0.677 nan 8.250 nan 0.000 0.442 13 H N -0.525 118.564 119.070 0.031 0.000 2.669 13 H HA 0.211 4.767 4.556 -0.000 0.000 0.297 13 H C 0.278 175.622 175.328 0.027 0.000 1.071 13 H CA -0.058 56.005 56.048 0.025 0.000 1.182 13 H CB -0.801 28.973 29.762 0.021 0.000 1.343 13 H HN 0.010 nan 8.280 nan 0.000 0.582 14 G N 0.794 109.495 108.800 -0.166 0.000 2.420 14 G HA2 0.221 4.181 3.960 -0.000 0.000 0.284 14 G HA3 0.221 4.181 3.960 -0.000 0.000 0.284 14 G C 0.692 175.555 174.900 -0.062 0.000 1.177 14 G CA -0.808 44.202 45.100 -0.150 0.000 0.841 14 G HN 0.272 nan 8.290 nan 0.000 0.527 15 R N 0.491 120.956 120.500 -0.059 0.000 2.075 15 R HA -0.067 4.273 4.340 -0.000 0.000 0.232 15 R C 2.709 178.977 176.300 -0.053 0.000 1.126 15 R CA 1.648 57.718 56.100 -0.049 0.000 0.963 15 R CB -0.458 29.806 30.300 -0.060 0.000 0.858 15 R HN 0.549 nan 8.270 nan 0.000 0.435 16 T N 0.877 115.388 114.554 -0.071 0.000 2.822 16 T HA -0.195 4.155 4.350 -0.000 0.000 0.270 16 T C 1.710 176.386 174.700 -0.040 0.000 1.064 16 T CA 1.285 63.342 62.100 -0.071 0.000 1.131 16 T CB -0.175 68.629 68.868 -0.107 0.000 0.858 16 T HN 0.289 nan 8.240 nan 0.000 0.483 17 R N 0.516 120.998 120.500 -0.030 0.000 2.066 17 R HA 0.009 4.349 4.340 -0.000 0.000 0.232 17 R C 2.411 178.720 176.300 0.016 0.000 1.131 17 R CA 1.246 57.344 56.100 -0.004 0.000 0.955 17 R CB -0.388 29.913 30.300 0.001 0.000 0.851 17 R HN 0.376 nan 8.270 nan 0.000 0.432 18 I N 0.864 121.442 120.570 0.013 0.000 2.194 18 I HA -0.304 3.866 4.170 -0.000 0.000 0.246 18 I C 2.570 178.721 176.117 0.057 0.000 1.093 18 I CA 1.462 62.782 61.300 0.033 0.000 1.355 18 I CB -0.430 37.577 38.000 0.012 0.000 1.046 18 I HN 0.319 nan 8.210 nan 0.000 0.413 19 A N 0.684 123.519 122.820 0.025 0.000 1.873 19 A HA -0.129 4.191 4.320 -0.000 0.000 0.215 19 A C 2.573 180.218 177.584 0.102 0.000 1.186 19 A CA 1.767 53.831 52.037 0.045 0.000 0.616 19 A CB -0.843 18.152 19.000 -0.009 0.000 0.823 19 A HN 0.428 nan 8.150 nan 0.000 0.442 20 A N -0.307 122.545 122.820 0.053 0.000 1.883 20 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 20 A C 2.459 180.083 177.584 0.066 0.000 1.186 20 A CA 2.230 54.295 52.037 0.046 0.000 0.624 20 A CB -0.963 18.045 19.000 0.014 0.000 0.822 20 A HN 0.475 nan 8.150 nan 0.000 0.444 21 S N -1.546 114.198 115.700 0.073 0.000 2.356 21 S HA -0.199 4.271 4.470 -0.000 0.000 0.223 21 S C 1.835 176.487 174.600 0.085 0.000 1.032 21 S CA 1.511 59.752 58.200 0.068 0.000 1.005 21 S CB -0.691 62.549 63.200 0.067 0.000 0.867 21 S HN 0.703 nan 8.310 nan 0.000 0.449 22 Y N 2.273 122.579 120.300 0.010 0.000 2.114 22 Y HA -0.214 4.335 4.550 -0.000 0.000 0.282 22 Y C 1.904 177.822 175.900 0.030 0.000 1.165 22 Y CA 1.505 59.613 58.100 0.013 0.000 1.148 22 Y CB -0.434 38.036 38.460 0.017 0.000 0.972 22 Y HN 0.188 nan 8.280 nan 0.000 0.504 23 I N 0.123 120.772 120.570 0.131 0.000 2.163 23 I HA -0.272 3.898 4.170 -0.000 0.000 0.240 23 I C 2.692 178.829 176.117 0.034 0.000 1.081 23 I CA 1.193 62.549 61.300 0.094 0.000 1.353 23 I CB -0.913 37.164 38.000 0.129 0.000 1.054 23 I HN 0.318 nan 8.210 nan 0.000 0.407 24 A N 0.725 123.554 122.820 0.015 0.000 2.076 24 A HA -0.136 4.184 4.320 -0.000 0.000 0.220 24 A C 2.426 179.983 177.584 -0.045 0.000 1.160 24 A CA 1.897 53.936 52.037 0.004 0.000 0.653 24 A CB -0.619 18.387 19.000 0.010 0.000 0.801 24 A HN 0.484 nan 8.150 nan 0.000 0.455 25 A N -0.546 122.204 122.820 -0.117 0.000 1.850 25 A HA 0.164 4.484 4.320 -0.000 0.000 0.212 25 A C 2.021 179.336 177.584 -0.448 0.000 1.208 25 A CA 1.181 53.088 52.037 -0.216 0.000 0.609 25 A CB -0.672 18.217 19.000 -0.185 0.000 0.860 25 A HN 0.411 nan 8.150 nan 0.000 0.448 26 L N -0.677 120.255 121.223 -0.487 0.000 1.976 26 L HA -0.213 4.127 4.340 -0.000 0.000 0.223 26 L C 1.857 178.323 176.870 -0.673 0.000 1.081 26 L CA 2.230 56.702 54.840 -0.614 0.000 0.784 26 L CB -1.542 40.160 42.059 -0.595 0.000 0.896 26 L HN 0.567 nan 8.230 nan 0.000 0.438 27 Y N -0.252 119.845 120.300 -0.337 0.000 2.495 27 Y HA 0.168 4.718 4.550 0.000 0.000 0.293 27 Y C 0.413 176.267 175.900 -0.077 0.000 1.186 27 Y CA -0.709 57.290 58.100 -0.169 0.000 1.266 27 Y CB -0.813 37.606 38.460 -0.068 0.000 1.101 27 Y HN 0.313 nan 8.280 nan 0.000 0.517 28 H N 0.238 119.335 119.070 0.045 0.000 2.506 28 H HA -0.164 4.392 4.556 -0.000 0.000 0.323 28 H C 0.702 176.056 175.328 0.042 0.000 1.076 28 H CA 1.052 57.113 56.048 0.022 0.000 1.108 28 H CB -1.568 28.196 29.762 0.002 0.000 1.569 28 H HN 0.448 nan 8.280 nan 0.000 0.399 29 T N -2.784 111.833 114.554 0.104 0.000 2.910 29 T HA 0.376 4.726 4.350 -0.000 0.000 0.279 29 T C 0.372 175.098 174.700 0.043 0.000 0.989 29 T CA -0.847 61.296 62.100 0.071 0.000 0.968 29 T CB 2.942 71.835 68.868 0.041 0.000 1.135 29 T HN 0.192 nan 8.240 nan 0.000 0.562 30 D N -0.504 119.909 120.400 0.021 0.000 2.358 30 D HA 0.467 5.107 4.640 -0.000 0.000 0.244 30 D C -1.040 175.257 176.300 -0.005 0.000 1.163 30 D CA -0.509 53.495 54.000 0.008 0.000 0.945 30 D CB 0.828 41.623 40.800 -0.007 0.000 1.152 30 D HN 0.470 nan 8.370 nan 0.000 0.451 31 L N 2.755 123.974 121.223 -0.007 0.000 2.464 31 L HA 0.439 4.779 4.340 -0.000 0.000 0.266 31 L C -1.595 175.254 176.870 -0.035 0.000 0.965 31 L CA -0.552 54.279 54.840 -0.015 0.000 0.833 31 L CB 1.802 43.865 42.059 0.007 0.000 1.296 31 L HN 0.360 nan 8.230 nan 0.000 0.405 32 I N 4.160 124.681 120.570 -0.080 0.000 2.428 32 I HA 0.266 4.436 4.170 -0.000 0.000 0.279 32 I C -0.551 175.514 176.117 -0.087 0.000 1.040 32 I CA -0.399 60.802 61.300 -0.164 0.000 1.171 32 I CB 1.266 39.071 38.000 -0.325 0.000 1.312 32 I HN 0.557 nan 8.210 nan 0.000 0.470 33 D N 6.219 126.629 120.400 0.017 0.000 2.380 33 D HA 0.129 4.769 4.640 -0.000 0.000 0.230 33 D C 0.907 177.277 176.300 0.116 0.000 1.154 33 D CA -0.428 53.605 54.000 0.056 0.000 0.859 33 D CB 1.483 42.326 40.800 0.071 0.000 1.045 33 D HN 0.223 nan 8.370 nan 0.000 0.495 34 L N 3.430 124.699 121.223 0.077 0.000 2.191 34 L HA -0.161 4.179 4.340 -0.000 0.000 0.212 34 L C 2.557 179.501 176.870 0.123 0.000 1.103 34 L CA 1.284 56.197 54.840 0.121 0.000 0.769 34 L CB -0.918 41.185 42.059 0.073 0.000 0.908 34 L HN 0.512 nan 8.230 nan 0.000 0.438 35 S N -1.427 114.326 115.700 0.088 0.000 2.382 35 S HA -0.183 4.287 4.470 -0.000 0.000 0.228 35 S C 1.763 176.414 174.600 0.086 0.000 1.027 35 S CA 1.388 59.635 58.200 0.078 0.000 0.991 35 S CB -0.240 62.995 63.200 0.057 0.000 0.823 35 S HN 0.599 nan 8.310 nan 0.000 0.469 36 E N -0.415 119.847 120.200 0.103 0.000 2.162 36 E HA 0.225 4.575 4.350 -0.000 0.000 0.193 36 E C -0.034 176.623 176.600 0.095 0.000 0.953 36 E CA -0.093 56.359 56.400 0.087 0.000 0.849 36 E CB -0.015 29.736 29.700 0.085 0.000 0.810 36 E HN 0.572 nan 8.360 nan 0.000 0.470 37 F N 2.883 122.838 119.950 0.009 0.000 2.679 37 F HA 0.069 4.596 4.527 -0.000 0.000 0.351 37 F C -0.355 175.446 175.800 0.001 0.000 1.279 37 F CA -0.306 57.693 58.000 -0.001 0.000 1.227 37 F CB 0.149 39.147 39.000 -0.004 0.000 1.623 37 F HN -0.301 nan 8.300 nan 0.000 0.666 38 V N 6.541 126.458 119.914 0.004 0.000 2.461 38 V HA 0.209 4.329 4.120 -0.000 0.000 0.275 38 V C 0.342 176.430 176.094 -0.010 0.000 1.047 38 V CA -0.498 61.825 62.300 0.039 0.000 0.955 38 V CB 1.200 33.033 31.823 0.018 0.000 0.988 38 V HN 0.448 nan 8.190 nan 0.000 0.471 39 L N 6.477 127.744 121.223 0.074 0.000 2.332 39 L HA 0.601 4.941 4.340 -0.000 0.000 0.269 39 L C -2.044 174.884 176.870 0.097 0.000 1.016 39 L CA -1.774 53.089 54.840 0.038 0.000 0.809 39 L CB 1.768 43.857 42.059 0.050 0.000 1.280 39 L HN 0.477 nan 8.230 nan 0.000 0.447 40 P HA 0.175 nan 4.420 nan 0.000 0.276 40 P C -1.017 176.477 177.300 0.324 0.000 1.252 40 P CA -0.514 62.694 63.100 0.180 0.000 0.802 40 P CB 0.668 32.463 31.700 0.157 0.000 1.035 41 V N 2.651 122.701 119.914 0.227 0.000 2.446 41 V HA -0.007 4.113 4.120 -0.000 0.000 0.276 41 V C 0.611 176.829 176.094 0.207 0.000 1.030 41 V CA -0.138 62.294 62.300 0.221 0.000 1.033 41 V CB -1.194 30.707 31.823 0.130 0.000 0.993 41 V HN 0.455 nan 8.190 nan 0.000 0.477 42 F N 6.533 126.468 119.950 -0.026 0.000 2.604 42 F HA -0.061 4.466 4.527 -0.000 0.000 0.390 42 F C 1.215 176.921 175.800 -0.156 0.000 1.053 42 F CA 0.830 58.613 58.000 -0.361 0.000 1.256 42 F CB 0.477 39.035 39.000 -0.735 0.000 0.996 42 F HN 0.766 nan 8.300 nan 0.000 0.564 43 N N 2.922 121.151 118.700 -0.785 0.000 2.118 43 N HA 0.187 4.927 4.740 -0.000 0.000 0.226 43 N C 0.791 175.907 175.510 -0.657 0.000 1.305 43 N CA 0.257 53.017 53.050 -0.484 0.000 0.890 43 N CB 0.497 38.855 38.487 -0.216 0.000 1.118 43 N HN 0.957 nan 8.380 nan 0.000 0.511 44 G N -0.012 107.924 108.800 -1.441 0.000 2.155 44 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.257 44 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.257 44 G C -0.600 174.099 174.900 -0.335 0.000 0.983 44 G CA 0.433 45.056 45.100 -0.795 0.000 0.676 44 G HN 0.523 nan 8.290 nan 0.000 0.528 45 E N -0.482 119.529 120.200 -0.314 0.000 2.204 45 E HA 0.658 5.008 4.350 -0.000 0.000 0.276 45 E C 1.314 177.866 176.600 -0.081 0.000 0.974 45 E CA -0.149 56.167 56.400 -0.140 0.000 0.815 45 E CB 1.348 30.983 29.700 -0.107 0.000 1.119 45 E HN 0.363 nan 8.360 nan 0.000 0.393 46 A N 2.814 125.616 122.820 -0.030 0.000 2.125 46 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 46 A C 1.561 179.155 177.584 0.016 0.000 1.156 46 A CA 1.253 53.294 52.037 0.008 0.000 0.671 46 A CB -0.332 18.676 19.000 0.014 0.000 0.794 46 A HN 0.607 nan 8.150 nan 0.000 0.459 47 E N 0.135 120.335 120.200 0.001 0.000 2.153 47 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 47 E C 2.064 178.678 176.600 0.023 0.000 0.988 47 E CA 1.450 57.854 56.400 0.007 0.000 0.811 47 E CB -0.301 29.398 29.700 -0.003 0.000 0.746 47 E HN 0.752 nan 8.360 nan 0.000 0.466 48 Q N -0.212 119.610 119.800 0.037 0.000 2.224 48 Q HA -0.059 4.281 4.340 -0.000 0.000 0.203 48 Q C 2.034 178.098 176.000 0.107 0.000 0.970 48 Q CA 1.162 57.021 55.803 0.094 0.000 0.865 48 Q CB 0.017 28.867 28.738 0.186 0.000 0.922 48 Q HN 0.160 nan 8.270 nan 0.000 0.445 49 S N 1.009 116.771 115.700 0.103 0.000 2.402 49 S HA -0.119 4.351 4.470 -0.000 0.000 0.229 49 S C 1.241 175.875 174.600 0.056 0.000 1.021 49 S CA 0.905 59.166 58.200 0.102 0.000 0.974 49 S CB -0.017 63.242 63.200 0.097 0.000 0.800 49 S HN 0.301 nan 8.310 nan 0.000 0.484 50 E N 0.400 120.623 120.200 0.037 0.000 2.463 50 E HA 0.133 4.483 4.350 -0.000 0.000 0.191 50 E C -0.919 175.685 176.600 0.007 0.000 1.083 50 E CA -0.024 56.388 56.400 0.020 0.000 0.872 50 E CB 0.013 29.722 29.700 0.015 0.000 0.966 50 E HN 0.171 nan 8.360 nan 0.000 0.491 51 L N 0.746 121.971 121.223 0.003 0.000 2.276 51 L HA 0.090 4.430 4.340 -0.000 0.000 0.286 51 L C 0.886 177.737 176.870 -0.032 0.000 1.061 51 L CA 0.022 54.848 54.840 -0.024 0.000 0.807 51 L CB 0.949 42.983 42.059 -0.041 0.000 1.177 51 L HN 0.086 nan 8.230 nan 0.000 0.429 52 L N 3.146 124.346 121.223 -0.038 0.000 1.990 52 L HA -0.215 4.125 4.340 -0.000 0.000 0.213 52 L C 2.263 179.116 176.870 -0.028 0.000 1.072 52 L CA 1.658 56.479 54.840 -0.030 0.000 0.755 52 L CB -0.741 41.292 42.059 -0.042 0.000 0.889 52 L HN 0.612 nan 8.230 nan 0.000 0.432 53 K N -0.528 119.814 120.400 -0.097 0.000 2.089 53 K HA -0.178 4.142 4.320 -0.000 0.000 0.210 53 K C 2.099 178.747 176.600 0.080 0.000 1.048 53 K CA 1.559 57.777 56.287 -0.116 0.000 0.926 53 K CB -0.884 31.432 32.500 -0.307 0.000 0.714 53 K HN 0.248 nan 8.250 nan 0.000 0.448 54 V N 1.674 121.560 119.914 -0.047 0.000 2.270 54 V HA -0.257 3.863 4.120 -0.000 0.000 0.245 54 V C 2.486 178.594 176.094 0.024 0.000 1.043 54 V CA 1.740 63.996 62.300 -0.072 0.000 1.014 54 V CB -0.541 31.215 31.823 -0.111 0.000 0.645 54 V HN 0.377 nan 8.190 nan 0.000 0.447 55 Q N -0.174 119.644 119.800 0.030 0.000 2.084 55 Q HA -0.260 4.080 4.340 -0.000 0.000 0.202 55 Q C 2.313 178.341 176.000 0.046 0.000 0.978 55 Q CA 1.903 57.728 55.803 0.038 0.000 0.844 55 Q CB -0.257 28.498 28.738 0.028 0.000 0.898 55 Q HN 0.737 nan 8.270 nan 0.000 0.426 56 E N 0.784 121.028 120.200 0.073 0.000 2.038 56 E HA -0.246 4.104 4.350 -0.000 0.000 0.195 56 E C 1.976 178.622 176.600 0.076 0.000 1.000 56 E CA 1.033 57.492 56.400 0.097 0.000 0.803 56 E CB -0.068 29.735 29.700 0.171 0.000 0.750 56 E HN 0.226 nan 8.360 nan 0.000 0.448 57 L N 1.636 122.924 121.223 0.108 0.000 1.971 57 L HA -0.254 4.086 4.340 -0.000 0.000 0.215 57 L C 2.087 178.930 176.870 -0.044 0.000 1.072 57 L CA 2.163 56.984 54.840 -0.031 0.000 0.758 57 L CB -0.578 41.474 42.059 -0.012 0.000 0.889 57 L HN 0.029 nan 8.230 nan 0.000 0.433 58 K N -0.802 119.599 120.400 0.000 0.000 2.059 58 K HA -0.298 4.022 4.320 -0.000 0.000 0.212 58 K C 2.171 178.747 176.600 -0.041 0.000 1.050 58 K CA 2.218 58.500 56.287 -0.009 0.000 0.927 58 K CB -0.424 32.095 32.500 0.031 0.000 0.714 58 K HN 0.613 nan 8.250 nan 0.000 0.447 59 Q N 1.180 120.968 119.800 -0.020 0.000 2.020 59 Q HA -0.169 4.171 4.340 -0.000 0.000 0.202 59 Q C 2.083 178.055 176.000 -0.047 0.000 0.982 59 Q CA 1.456 57.245 55.803 -0.025 0.000 0.838 59 Q CB 0.053 28.789 28.738 -0.003 0.000 0.899 59 Q HN 0.252 nan 8.270 nan 0.000 0.423 60 R N -0.391 120.079 120.500 -0.051 0.000 2.152 60 R HA -0.089 4.251 4.340 -0.000 0.000 0.232 60 R C 2.304 178.540 176.300 -0.105 0.000 1.117 60 R CA 1.213 57.273 56.100 -0.067 0.000 0.981 60 R CB -0.087 30.171 30.300 -0.069 0.000 0.870 60 R HN 0.167 nan 8.270 nan 0.000 0.451 61 V N 0.252 120.079 119.914 -0.145 0.000 2.323 61 V HA -0.194 3.926 4.120 -0.000 0.000 0.244 61 V C 2.052 178.008 176.094 -0.230 0.000 1.041 61 V CA 2.124 64.285 62.300 -0.232 0.000 1.025 61 V CB -0.436 31.185 31.823 -0.337 0.000 0.656 61 V HN 0.374 nan 8.190 nan 0.000 0.451 62 T N 1.072 115.522 114.554 -0.173 0.000 2.746 62 T HA -0.229 4.121 4.350 -0.000 0.000 0.267 62 T C 1.718 176.367 174.700 -0.085 0.000 1.039 62 T CA 1.852 63.875 62.100 -0.128 0.000 1.142 62 T CB -0.303 68.519 68.868 -0.078 0.000 0.866 62 T HN 0.717 nan 8.240 nan 0.000 0.444 63 K N 1.613 121.972 120.400 -0.069 0.000 2.486 63 K HA 0.381 4.701 4.320 -0.000 0.000 0.194 63 K C 0.828 177.402 176.600 -0.042 0.000 1.033 63 K CA 0.125 56.386 56.287 -0.043 0.000 1.004 63 K CB 0.065 32.547 32.500 -0.030 0.000 0.798 63 K HN 0.229 nan 8.250 nan 0.000 0.495 64 A N 2.972 125.753 122.820 -0.064 0.000 2.450 64 A HA 0.048 4.368 4.320 -0.000 0.000 0.255 64 A C 0.565 178.127 177.584 -0.036 0.000 1.096 64 A CA -0.311 51.694 52.037 -0.054 0.000 0.778 64 A CB 0.319 19.273 19.000 -0.077 0.000 1.031 64 A HN 0.509 nan 8.150 nan 0.000 0.494 65 D N 1.354 121.746 120.400 -0.014 0.000 2.289 65 D HA 0.266 4.906 4.640 -0.000 0.000 0.207 65 D C 0.485 176.793 176.300 0.013 0.000 0.966 65 D CA 1.185 55.188 54.000 0.005 0.000 0.868 65 D CB 0.047 40.855 40.800 0.013 0.000 0.943 65 D HN 0.719 nan 8.370 nan 0.000 0.514 66 A N -0.227 122.593 122.820 -0.001 0.000 2.604 66 A HA 0.630 4.950 4.320 -0.000 0.000 0.295 66 A C -1.548 176.024 177.584 -0.022 0.000 1.067 66 A CA -0.790 51.247 52.037 0.000 0.000 0.683 66 A CB 1.293 20.299 19.000 0.008 0.000 1.281 66 A HN 0.102 nan 8.150 nan 0.000 0.407 67 I N 1.235 121.794 120.570 -0.018 0.000 2.582 67 I HA 0.430 4.600 4.170 -0.000 0.000 0.292 67 I C -0.899 175.199 176.117 -0.031 0.000 1.066 67 I CA -1.068 60.219 61.300 -0.022 0.000 1.053 67 I CB 2.299 40.302 38.000 0.005 0.000 1.241 67 I HN 0.341 nan 8.210 nan 0.000 0.421 68 V N 6.562 126.449 119.914 -0.045 0.000 2.333 68 V HA 0.266 4.386 4.120 -0.000 0.000 0.274 68 V C -0.256 175.816 176.094 -0.037 0.000 1.028 68 V CA -0.520 61.747 62.300 -0.055 0.000 0.851 68 V CB 1.384 33.161 31.823 -0.076 0.000 1.000 68 V HN 0.365 nan 8.190 nan 0.000 0.456 69 L N 7.259 128.462 121.223 -0.034 0.000 2.257 69 L HA 0.598 4.938 4.340 -0.000 0.000 0.290 69 L C -0.578 176.263 176.870 -0.048 0.000 1.044 69 L CA 0.287 55.109 54.840 -0.031 0.000 0.810 69 L CB 0.915 42.957 42.059 -0.027 0.000 1.193 69 L HN 0.470 nan 8.230 nan 0.000 0.425 70 L N 4.031 125.224 121.223 -0.051 0.000 2.330 70 L HA 0.831 5.171 4.340 -0.000 0.000 0.271 70 L C -0.100 176.717 176.870 -0.087 0.000 1.013 70 L CA -0.158 54.644 54.840 -0.064 0.000 0.816 70 L CB 2.017 44.045 42.059 -0.052 0.000 1.287 70 L HN 0.613 nan 8.230 nan 0.000 0.435 71 S N 1.519 117.149 115.700 -0.117 0.000 2.542 71 S HA 0.646 5.116 4.470 -0.000 0.000 0.276 71 S C -3.001 171.462 174.600 -0.229 0.000 1.148 71 S CA -0.950 57.146 58.200 -0.174 0.000 0.886 71 S CB 1.947 65.048 63.200 -0.165 0.000 1.109 71 S HN 0.299 nan 8.310 nan 0.000 0.458 72 P HA 0.203 nan 4.420 nan 0.000 0.272 72 P C -0.976 176.078 177.300 -0.410 0.000 1.240 72 P CA -0.170 62.678 63.100 -0.419 0.000 0.791 72 P CB 0.312 31.583 31.700 -0.716 0.000 0.978 73 E N 1.182 121.240 120.200 -0.237 0.000 2.001 73 E HA 0.140 4.490 4.350 -0.000 0.000 0.279 73 E C -1.083 175.513 176.600 -0.007 0.000 1.045 73 E CA -0.353 55.972 56.400 -0.126 0.000 0.833 73 E CB -0.347 29.321 29.700 -0.055 0.000 1.077 73 E HN 0.363 nan 8.360 nan 0.000 0.397 74 Y N 4.197 124.432 120.300 -0.108 0.000 2.404 74 Y HA 0.143 4.693 4.550 -0.000 0.000 0.344 74 Y C 0.015 175.834 175.900 -0.135 0.000 0.970 74 Y CA -1.429 56.548 58.100 -0.205 0.000 1.180 74 Y CB 0.722 39.088 38.460 -0.158 0.000 1.138 74 Y HN 0.619 nan 8.280 nan 0.000 0.510 75 H N 1.500 120.656 119.070 0.143 0.000 2.592 75 H HA -0.186 4.370 4.556 -0.000 0.000 0.323 75 H C 0.635 175.992 175.328 0.048 0.000 1.117 75 H CA 0.614 56.701 56.048 0.065 0.000 1.120 75 H CB -1.631 28.156 29.762 0.042 0.000 1.561 75 H HN 0.866 nan 8.280 nan 0.000 0.409 76 S N -2.039 113.727 115.700 0.110 0.000 3.641 76 S HA -0.139 4.331 4.470 -0.000 0.000 0.346 76 S C 1.053 175.681 174.600 0.046 0.000 1.074 76 S CA 1.157 59.394 58.200 0.061 0.000 1.026 76 S CB -0.912 62.321 63.200 0.056 0.000 0.908 76 S HN 1.283 nan 8.310 nan 0.000 0.479 77 G N -0.041 108.787 108.800 0.046 0.000 2.623 77 G HA2 0.624 4.584 3.960 -0.000 0.000 0.290 77 G HA3 0.624 4.584 3.960 -0.000 0.000 0.290 77 G C -0.440 174.453 174.900 -0.011 0.000 1.437 77 G CA -0.498 44.614 45.100 0.020 0.000 0.798 77 G HN 0.530 nan 8.290 nan 0.000 0.488 78 M N 0.515 120.091 119.600 -0.039 0.000 2.207 78 M HA 0.520 5.000 4.480 -0.000 0.000 0.311 78 M C 0.733 177.000 176.300 -0.055 0.000 1.127 78 M CA -0.166 55.084 55.300 -0.084 0.000 1.181 78 M CB 0.632 33.184 32.600 -0.081 0.000 1.409 78 M HN 0.708 nan 8.290 nan 0.000 0.461 79 S N 1.483 117.101 115.700 -0.136 0.000 2.549 79 S HA 0.266 4.736 4.470 -0.000 0.000 0.283 79 S C 1.152 175.803 174.600 0.085 0.000 1.320 79 S CA -0.445 57.749 58.200 -0.010 0.000 1.058 79 S CB 0.740 63.838 63.200 -0.169 0.000 0.882 79 S HN 0.935 nan 8.310 nan 0.000 0.498 80 G N 2.380 111.281 108.800 0.168 0.000 2.469 80 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.219 80 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.219 80 G C 1.574 176.536 174.900 0.103 0.000 1.150 80 G CA 0.855 46.025 45.100 0.115 0.000 0.763 80 G HN 1.154 nan 8.290 nan 0.000 0.561 81 A N 0.540 123.435 122.820 0.125 0.000 1.884 81 A HA -0.096 4.223 4.320 -0.000 0.000 0.219 81 A C 2.394 180.038 177.584 0.100 0.000 1.197 81 A CA 2.028 54.137 52.037 0.120 0.000 0.637 81 A CB -0.586 18.486 19.000 0.121 0.000 0.827 81 A HN 0.560 nan 8.150 nan 0.000 0.450 82 L N -0.933 120.323 121.223 0.055 0.000 2.056 82 L HA -0.087 4.253 4.340 -0.000 0.000 0.207 82 L C 2.175 179.061 176.870 0.028 0.000 1.078 82 L CA 2.434 57.292 54.840 0.029 0.000 0.749 82 L CB -0.593 41.452 42.059 -0.022 0.000 0.901 82 L HN 0.210 nan 8.230 nan 0.000 0.433 83 K N 0.283 120.690 120.400 0.013 0.000 2.026 83 K HA -0.205 4.115 4.320 -0.000 0.000 0.208 83 K C 2.112 178.709 176.600 -0.004 0.000 1.048 83 K CA 1.661 57.937 56.287 -0.019 0.000 0.929 83 K CB -0.816 31.670 32.500 -0.024 0.000 0.713 83 K HN 0.499 nan 8.250 nan 0.000 0.439 84 N N 0.470 119.202 118.700 0.054 0.000 2.149 84 N HA -0.135 4.605 4.740 -0.000 0.000 0.188 84 N C 1.429 177.085 175.510 0.243 0.000 1.019 84 N CA 1.827 54.939 53.050 0.105 0.000 0.857 84 N CB -0.264 38.328 38.487 0.176 0.000 0.997 84 N HN 0.197 nan 8.380 nan 0.000 0.426 85 A N 0.363 123.341 122.820 0.263 0.000 1.898 85 A HA -0.003 4.317 4.320 -0.000 0.000 0.216 85 A C 2.281 180.053 177.584 0.314 0.000 1.181 85 A CA 0.975 53.224 52.037 0.354 0.000 0.620 85 A CB -0.727 18.384 19.000 0.185 0.000 0.819 85 A HN 0.375 nan 8.150 nan 0.000 0.442 86 L N -0.433 120.870 121.223 0.132 0.000 2.291 86 L HA -0.127 4.213 4.340 -0.000 0.000 0.214 86 L C 1.487 178.339 176.870 -0.030 0.000 1.120 86 L CA 0.804 55.677 54.840 0.055 0.000 0.799 86 L CB -0.515 41.496 42.059 -0.079 0.000 0.925 86 L HN 0.269 nan 8.230 nan 0.000 0.446 87 D N -0.084 120.228 120.400 -0.148 0.000 2.264 87 D HA -0.139 4.501 4.640 -0.000 0.000 0.208 87 D C 1.956 177.911 176.300 -0.576 0.000 0.966 87 D CA 1.226 54.914 54.000 -0.521 0.000 0.864 87 D CB -0.039 40.265 40.800 -0.827 0.000 0.933 87 D HN 0.264 nan 8.370 nan 0.000 0.499 88 F N 0.279 120.195 119.950 -0.057 0.000 2.367 88 F HA 0.075 4.602 4.527 0.000 0.000 0.298 88 F C 1.372 177.242 175.800 0.117 0.000 1.094 88 F CA 0.303 58.399 58.000 0.161 0.000 1.409 88 F CB 0.022 39.152 39.000 0.216 0.000 1.064 88 F HN -0.159 nan 8.300 nan 0.000 0.528 89 L N -1.239 120.137 121.223 0.255 0.000 2.440 89 L HA 0.529 4.869 4.340 -0.000 0.000 0.262 89 L C 0.432 177.404 176.870 0.170 0.000 1.072 89 L CA -0.584 54.401 54.840 0.242 0.000 0.798 89 L CB 1.207 43.489 42.059 0.372 0.000 1.307 89 L HN -0.051 nan 8.230 nan 0.000 0.475 90 S N -2.362 113.466 115.700 0.214 0.000 2.800 90 S HA 0.159 4.629 4.470 -0.000 0.000 0.293 90 S C 0.506 175.246 174.600 0.233 0.000 1.209 90 S CA 0.010 58.304 58.200 0.156 0.000 0.884 90 S CB 0.831 64.094 63.200 0.104 0.000 1.244 90 S HN 0.633 nan 8.310 nan 0.000 0.540 91 S N 0.214 116.019 115.700 0.175 0.000 2.440 91 S HA -0.134 4.336 4.470 -0.000 0.000 0.238 91 S C 1.368 176.045 174.600 0.128 0.000 1.010 91 S CA 1.712 60.034 58.200 0.203 0.000 0.972 91 S CB -0.835 62.518 63.200 0.254 0.000 0.774 91 S HN 0.651 nan 8.310 nan 0.000 0.501 92 E N 1.337 121.594 120.200 0.095 0.000 2.171 92 E HA -0.125 4.225 4.350 -0.000 0.000 0.197 92 E C 2.017 178.625 176.600 0.013 0.000 0.997 92 E CA 1.551 57.979 56.400 0.046 0.000 0.810 92 E CB -0.250 29.479 29.700 0.047 0.000 0.738 92 E HN 0.742 nan 8.360 nan 0.000 0.467 93 Q N -2.322 117.482 119.800 0.005 0.000 2.352 93 Q HA 0.225 4.565 4.340 -0.000 0.000 0.212 93 Q C 0.722 176.510 176.000 -0.354 0.000 0.888 93 Q CA 0.236 55.930 55.803 -0.182 0.000 0.934 93 Q CB 0.402 28.977 28.738 -0.272 0.000 1.093 93 Q HN 0.246 nan 8.270 nan 0.000 0.523 94 F N 0.110 120.058 119.950 -0.004 0.000 2.724 94 F HA 0.245 4.772 4.527 0.000 0.000 0.306 94 F C 0.533 176.319 175.800 -0.022 0.000 1.100 94 F CA -0.566 57.429 58.000 -0.009 0.000 1.255 94 F CB 0.676 39.666 39.000 -0.016 0.000 1.072 94 F HN -0.237 nan 8.300 nan 0.000 0.589 95 K N 1.153 121.599 120.400 0.077 0.000 2.367 95 K HA -0.139 4.181 4.320 -0.000 0.000 0.275 95 K C -0.526 175.998 176.600 -0.128 0.000 1.125 95 K CA 0.510 56.697 56.287 -0.168 0.000 1.133 95 K CB -0.450 31.880 32.500 -0.283 0.000 0.875 95 K HN 0.278 nan 8.250 nan 0.000 0.467 96 Y N -0.390 119.989 120.300 0.130 0.000 4.907 96 Y HA -0.289 4.260 4.550 -0.000 0.000 0.246 96 Y C 0.039 175.991 175.900 0.087 0.000 0.968 96 Y CA 0.890 59.047 58.100 0.095 0.000 1.961 96 Y CB -2.062 36.434 38.460 0.060 0.000 1.487 96 Y HN 0.595 nan 8.280 nan 0.000 0.575 97 K N 3.091 123.604 120.400 0.189 0.000 2.412 97 K HA 0.280 4.600 4.320 -0.000 0.000 0.284 97 K C -2.655 174.016 176.600 0.118 0.000 1.046 97 K CA -1.597 54.768 56.287 0.130 0.000 0.999 97 K CB 0.560 33.113 32.500 0.089 0.000 0.941 97 K HN -0.099 nan 8.250 nan 0.000 0.474 98 P HA -0.008 nan 4.420 nan 0.000 0.265 98 P C -1.172 176.126 177.300 -0.003 0.000 1.222 98 P CA -0.154 62.973 63.100 0.045 0.000 0.767 98 P CB 0.755 32.510 31.700 0.090 0.000 0.801 99 V N 3.538 123.422 119.914 -0.050 0.000 2.604 99 V HA 0.725 4.845 4.120 -0.000 0.000 0.305 99 V C 0.040 176.065 176.094 -0.115 0.000 1.043 99 V CA -0.858 61.415 62.300 -0.045 0.000 0.888 99 V CB 2.037 33.866 31.823 0.010 0.000 0.995 99 V HN 0.525 nan 8.190 nan 0.000 0.429 100 A N 5.324 128.086 122.820 -0.096 0.000 2.318 100 A HA 0.863 5.183 4.320 -0.000 0.000 0.324 100 A C -0.842 176.694 177.584 -0.080 0.000 1.170 100 A CA -0.518 51.453 52.037 -0.109 0.000 0.810 100 A CB 0.778 19.716 19.000 -0.104 0.000 1.198 100 A HN 0.787 nan 8.150 nan 0.000 0.484 101 L N 2.080 123.255 121.223 -0.080 0.000 2.343 101 L HA 0.700 5.040 4.340 -0.000 0.000 0.275 101 L C -0.511 176.324 176.870 -0.057 0.000 1.056 101 L CA -0.607 54.191 54.840 -0.068 0.000 0.804 101 L CB 1.501 43.517 42.059 -0.072 0.000 1.203 101 L HN 0.720 nan 8.230 nan 0.000 0.440 102 L N 2.396 123.585 121.223 -0.057 0.000 2.676 102 L HA 0.648 4.988 4.340 -0.000 0.000 0.262 102 L C -1.345 175.488 176.870 -0.062 0.000 0.932 102 L CA -0.149 54.661 54.840 -0.050 0.000 0.932 102 L CB 1.709 43.744 42.059 -0.040 0.000 1.355 102 L HN 0.722 nan 8.230 nan 0.000 0.421 103 A N 4.208 126.990 122.820 -0.062 0.000 2.356 103 A HA 0.754 5.074 4.320 -0.000 0.000 0.310 103 A C -1.066 176.468 177.584 -0.083 0.000 1.075 103 A CA -0.499 51.489 52.037 -0.081 0.000 0.746 103 A CB 1.912 20.866 19.000 -0.077 0.000 1.221 103 A HN 0.368 nan 8.150 nan 0.000 0.443 104 V N 3.026 122.876 119.914 -0.107 0.000 2.322 104 V HA 0.453 4.573 4.120 -0.000 0.000 0.258 104 V C 1.036 177.069 176.094 -0.101 0.000 1.074 104 V CA 0.130 62.364 62.300 -0.110 0.000 0.909 104 V CB -0.179 31.573 31.823 -0.119 0.000 1.090 104 V HN 1.093 nan 8.190 nan 0.000 0.486 105 A N 4.042 126.813 122.820 -0.082 0.000 2.292 105 A HA 0.615 4.935 4.320 -0.000 0.000 0.265 105 A C 1.553 179.102 177.584 -0.058 0.000 1.133 105 A CA 0.394 52.395 52.037 -0.059 0.000 0.807 105 A CB 0.189 19.167 19.000 -0.038 0.000 1.102 105 A HN 0.868 nan 8.150 nan 0.000 0.502 106 G N -2.010 106.770 108.800 -0.033 0.000 2.921 106 G HA2 0.520 4.480 3.960 -0.000 0.000 0.213 106 G HA3 0.520 4.480 3.960 -0.000 0.000 0.213 106 G C 0.639 175.526 174.900 -0.021 0.000 1.143 106 G CA 0.927 46.012 45.100 -0.026 0.000 0.764 106 G HN 2.023 nan 8.290 nan 0.000 0.542 107 G N -2.229 106.562 108.800 -0.015 0.000 2.357 107 G HA2 0.478 4.438 3.960 -0.000 0.000 0.289 107 G HA3 0.478 4.438 3.960 -0.000 0.000 0.289 107 G C 0.658 175.562 174.900 0.007 0.000 1.302 107 G CA 0.377 45.476 45.100 -0.000 0.000 0.936 107 G HN 1.602 nan 8.290 nan 0.000 0.513 108 G N -0.705 108.103 108.800 0.014 0.000 2.660 108 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.321 108 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.321 108 G C 1.323 176.231 174.900 0.012 0.000 1.246 108 G CA 1.948 47.056 45.100 0.013 0.000 1.000 108 G HN 1.719 nan 8.290 nan 0.000 0.550 109 L N 1.761 122.989 121.223 0.009 0.000 2.585 109 L HA 0.468 4.808 4.340 -0.000 0.000 0.226 109 L C 1.917 178.790 176.870 0.004 0.000 1.113 109 L CA 0.174 55.018 54.840 0.007 0.000 0.876 109 L CB -0.718 41.345 42.059 0.006 0.000 1.072 109 L HN 0.707 nan 8.230 nan 0.000 0.468 110 G N 0.109 108.911 108.800 0.003 0.000 2.562 110 G HA2 0.329 4.289 3.960 -0.000 0.000 0.233 110 G HA3 0.329 4.289 3.960 -0.000 0.000 0.233 110 G C 0.995 175.889 174.900 -0.010 0.000 1.266 110 G CA 0.565 45.664 45.100 -0.002 0.000 0.852 110 G HN 0.409 nan 8.290 nan 0.000 0.581 111 G N 0.855 109.645 108.800 -0.017 0.000 2.561 111 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.203 111 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.203 111 G C 1.539 176.422 174.900 -0.028 0.000 1.101 111 G CA 0.705 45.788 45.100 -0.028 0.000 0.711 111 G HN 1.527 nan 8.290 nan 0.000 0.511 112 I N -0.440 120.119 120.570 -0.019 0.000 2.439 112 I HA 0.055 4.225 4.170 -0.000 0.000 0.251 112 I C 2.081 178.185 176.117 -0.023 0.000 1.139 112 I CA 1.896 63.184 61.300 -0.021 0.000 1.438 112 I CB -0.445 37.546 38.000 -0.014 0.000 1.085 112 I HN 0.164 nan 8.210 nan 0.000 0.427 113 N N 2.251 120.941 118.700 -0.017 0.000 2.104 113 N HA -0.170 4.570 4.740 -0.000 0.000 0.190 113 N C 2.026 177.521 175.510 -0.024 0.000 1.024 113 N CA 2.084 55.126 53.050 -0.015 0.000 0.853 113 N CB -0.382 38.104 38.487 -0.002 0.000 1.008 113 N HN 0.608 nan 8.380 nan 0.000 0.424 114 A N 1.013 123.814 122.820 -0.031 0.000 1.969 114 A HA -0.005 4.315 4.320 -0.000 0.000 0.218 114 A C 2.439 179.988 177.584 -0.057 0.000 1.169 114 A CA 0.695 52.703 52.037 -0.048 0.000 0.635 114 A CB -0.538 18.422 19.000 -0.066 0.000 0.810 114 A HN 0.194 nan 8.150 nan 0.000 0.445 115 L N -0.403 120.790 121.223 -0.051 0.000 2.027 115 L HA -0.183 4.157 4.340 -0.000 0.000 0.206 115 L C 2.273 179.110 176.870 -0.055 0.000 1.074 115 L CA 1.249 56.057 54.840 -0.054 0.000 0.745 115 L CB -0.581 41.451 42.059 -0.044 0.000 0.898 115 L HN 0.351 nan 8.230 nan 0.000 0.433 116 N N 0.079 118.751 118.700 -0.046 0.000 2.166 116 N HA -0.211 4.529 4.740 -0.000 0.000 0.186 116 N C 1.515 176.990 175.510 -0.058 0.000 1.019 116 N CA 1.255 54.276 53.050 -0.048 0.000 0.856 116 N CB -0.556 37.909 38.487 -0.037 0.000 0.993 116 N HN 0.373 nan 8.380 nan 0.000 0.426 117 N N 0.416 119.082 118.700 -0.056 0.000 2.025 117 N HA -0.115 4.625 4.740 -0.000 0.000 0.194 117 N C 1.615 177.073 175.510 -0.085 0.000 1.044 117 N CA 1.173 54.185 53.050 -0.064 0.000 0.851 117 N CB 0.003 38.458 38.487 -0.053 0.000 1.036 117 N HN 0.143 nan 8.380 nan 0.000 0.422 118 M N 0.186 119.734 119.600 -0.087 0.000 2.213 118 M HA -0.141 4.339 4.480 -0.000 0.000 0.263 118 M C 2.372 178.602 176.300 -0.115 0.000 1.062 118 M CA 1.103 56.340 55.300 -0.105 0.000 1.105 118 M CB -0.228 32.315 32.600 -0.095 0.000 1.385 118 M HN 0.212 nan 8.290 nan 0.000 0.417 119 R N 0.034 120.475 120.500 -0.097 0.000 2.062 119 R HA -0.084 4.256 4.340 -0.000 0.000 0.229 119 R C 1.993 178.227 176.300 -0.109 0.000 1.128 119 R CA 1.721 57.763 56.100 -0.097 0.000 0.960 119 R CB -0.163 30.091 30.300 -0.076 0.000 0.855 119 R HN 0.206 nan 8.270 nan 0.000 0.432 120 T N 0.388 114.881 114.554 -0.102 0.000 2.746 120 T HA -0.080 4.270 4.350 -0.000 0.000 0.267 120 T C 1.745 176.357 174.700 -0.146 0.000 1.039 120 T CA 1.407 63.441 62.100 -0.110 0.000 1.142 120 T CB -0.035 68.778 68.868 -0.091 0.000 0.866 120 T HN 0.038 nan 8.240 nan 0.000 0.444 121 V N 1.392 121.212 119.914 -0.157 0.000 2.453 121 V HA -0.090 4.030 4.120 -0.000 0.000 0.247 121 V C 2.536 178.471 176.094 -0.265 0.000 1.048 121 V CA 1.117 63.297 62.300 -0.199 0.000 1.049 121 V CB -0.500 31.209 31.823 -0.189 0.000 0.672 121 V HN 0.419 nan 8.190 nan 0.000 0.457 122 M N -0.378 119.072 119.600 -0.251 0.000 2.175 122 M HA -0.075 4.405 4.480 -0.000 0.000 0.264 122 M C 2.282 178.437 176.300 -0.242 0.000 1.063 122 M CA 1.599 56.726 55.300 -0.288 0.000 1.119 122 M CB -0.997 31.482 32.600 -0.202 0.000 1.377 122 M HN 0.297 nan 8.290 nan 0.000 0.415 123 R N -0.746 119.632 120.500 -0.203 0.000 2.189 123 R HA 0.007 4.347 4.340 -0.000 0.000 0.218 123 R C 2.112 178.195 176.300 -0.363 0.000 1.074 123 R CA 1.066 57.039 56.100 -0.211 0.000 0.991 123 R CB -0.598 29.613 30.300 -0.149 0.000 0.883 123 R HN 0.433 nan 8.270 nan 0.000 0.457 124 G N 0.896 109.496 108.800 -0.335 0.000 2.509 124 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.218 124 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.218 124 G C 1.216 175.853 174.900 -0.439 0.000 1.124 124 G CA 0.830 45.704 45.100 -0.377 0.000 0.776 124 G HN 0.299 nan 8.290 nan 0.000 0.547 125 V N -4.933 114.755 119.914 -0.376 0.000 3.276 125 V HA 0.437 4.557 4.120 -0.000 0.000 0.319 125 V C 0.782 176.861 176.094 -0.025 0.000 1.427 125 V CA -0.899 61.278 62.300 -0.205 0.000 1.102 125 V CB -1.482 30.201 31.823 -0.232 0.000 1.020 125 V HN 0.394 nan 8.190 nan 0.000 0.456 126 Y N -0.727 119.512 120.300 -0.101 0.000 4.490 126 Y HA -0.230 4.320 4.550 -0.000 0.000 0.233 126 Y C 1.337 177.191 175.900 -0.077 0.000 1.101 126 Y CA 0.223 58.254 58.100 -0.116 0.000 2.010 126 Y CB -1.854 36.473 38.460 -0.220 0.000 1.622 126 Y HN 0.653 nan 8.280 nan 0.000 0.675 127 A N 0.666 123.531 122.820 0.075 0.000 2.406 127 A HA 0.337 4.657 4.320 -0.000 0.000 0.243 127 A C 0.664 178.302 177.584 0.091 0.000 1.082 127 A CA 0.206 52.314 52.037 0.118 0.000 0.786 127 A CB 0.204 19.273 19.000 0.114 0.000 1.029 127 A HN 0.362 nan 8.150 nan 0.000 0.495 128 N N 1.307 120.071 118.700 0.106 0.000 2.949 128 N HA 0.283 5.023 4.740 -0.000 0.000 0.243 128 N C -0.868 174.615 175.510 -0.045 0.000 1.113 128 N CA -0.218 52.880 53.050 0.081 0.000 0.980 128 N CB 0.052 38.632 38.487 0.154 0.000 1.256 128 N HN 0.283 nan 8.380 nan 0.000 0.508 129 V N 5.026 124.899 119.914 -0.069 0.000 2.446 129 V HA 0.089 4.209 4.120 -0.000 0.000 0.276 129 V C 1.400 177.345 176.094 -0.248 0.000 1.030 129 V CA -0.670 61.546 62.300 -0.140 0.000 1.033 129 V CB -0.431 31.331 31.823 -0.101 0.000 0.993 129 V HN 0.444 nan 8.190 nan 0.000 0.477 130 I N 4.177 124.494 120.570 -0.422 0.000 2.892 130 I HA 0.193 4.363 4.170 -0.000 0.000 0.287 130 I C -1.384 174.571 176.117 -0.271 0.000 1.205 130 I CA -1.165 59.750 61.300 -0.642 0.000 1.409 130 I CB 0.155 37.700 38.000 -0.759 0.000 1.367 130 I HN 0.353 nan 8.210 nan 0.000 0.597 131 P HA -0.096 nan 4.420 nan 0.000 0.218 131 P C -0.143 177.138 177.300 -0.031 0.000 1.149 131 P CA 1.362 64.443 63.100 -0.032 0.000 0.817 131 P CB 0.093 31.827 31.700 0.056 0.000 0.785 132 K N 0.884 121.262 120.400 -0.036 0.000 2.227 132 K HA 0.186 4.506 4.320 -0.000 0.000 0.280 132 K C -0.008 176.566 176.600 -0.042 0.000 1.041 132 K CA -0.454 55.821 56.287 -0.020 0.000 0.905 132 K CB 0.333 32.838 32.500 0.009 0.000 1.068 132 K HN 0.060 nan 8.250 nan 0.000 0.470 133 Q N 4.103 123.884 119.800 -0.031 0.000 2.423 133 Q HA 0.485 4.825 4.340 -0.000 0.000 0.278 133 Q C -1.205 174.783 176.000 -0.021 0.000 1.097 133 Q CA -1.069 54.712 55.803 -0.036 0.000 0.809 133 Q CB 1.784 30.495 28.738 -0.044 0.000 1.391 133 Q HN 0.410 nan 8.270 nan 0.000 0.428 134 L N 1.431 122.642 121.223 -0.021 0.000 2.330 134 L HA 0.727 5.067 4.340 -0.000 0.000 0.271 134 L C -0.981 175.883 176.870 -0.011 0.000 1.013 134 L CA -1.343 53.493 54.840 -0.007 0.000 0.816 134 L CB 2.366 44.427 42.059 0.002 0.000 1.287 134 L HN 0.517 nan 8.230 nan 0.000 0.435 135 V N 3.541 123.459 119.914 0.006 0.000 2.531 135 V HA 0.394 4.514 4.120 -0.000 0.000 0.301 135 V C -0.749 175.358 176.094 0.022 0.000 1.034 135 V CA -0.531 61.769 62.300 -0.001 0.000 0.865 135 V CB 2.075 33.899 31.823 0.002 0.000 0.995 135 V HN 0.368 nan 8.190 nan 0.000 0.424 136 L N 4.496 125.697 121.223 -0.036 0.000 2.305 136 L HA 0.573 4.913 4.340 -0.000 0.000 0.284 136 L C -0.031 176.696 176.870 -0.238 0.000 1.013 136 L CA -0.175 54.594 54.840 -0.119 0.000 0.819 136 L CB 1.269 43.247 42.059 -0.135 0.000 1.227 136 L HN 0.490 nan 8.230 nan 0.000 0.417 137 D N 5.048 125.189 120.400 -0.433 0.000 2.304 137 D HA 0.227 4.867 4.640 -0.000 0.000 0.247 137 D C -1.363 174.676 176.300 -0.435 0.000 1.089 137 D CA -1.600 52.198 54.000 -0.337 0.000 0.910 137 D CB 1.373 42.093 40.800 -0.133 0.000 1.199 137 D HN 0.285 nan 8.370 nan 0.000 0.426 138 P HA -0.166 nan 4.420 nan 0.000 0.218 138 P C 1.597 178.809 177.300 -0.146 0.000 1.146 138 P CA 0.571 63.578 63.100 -0.155 0.000 0.813 138 P CB 0.414 32.066 31.700 -0.079 0.000 0.778 139 V N 1.961 121.801 119.914 -0.123 0.000 2.220 139 V HA -0.214 3.906 4.120 -0.000 0.000 0.250 139 V C 2.012 178.120 176.094 0.023 0.000 1.056 139 V CA 2.265 64.561 62.300 -0.007 0.000 1.016 139 V CB -1.628 30.260 31.823 0.110 0.000 0.639 139 V HN 0.352 nan 8.190 nan 0.000 0.446 140 H N -0.374 118.677 119.070 -0.033 0.000 2.989 140 H HA 0.385 4.941 4.556 -0.000 0.000 0.284 140 H C -0.125 175.166 175.328 -0.062 0.000 1.440 140 H CA -0.174 55.847 56.048 -0.046 0.000 1.209 140 H CB -1.041 28.692 29.762 -0.049 0.000 1.453 140 H HN 0.371 nan 8.280 nan 0.000 0.550 141 I N 1.374 121.902 120.570 -0.069 0.000 2.497 141 I HA 0.011 4.181 4.170 -0.000 0.000 0.284 141 I C -0.289 175.803 176.117 -0.041 0.000 1.060 141 I CA -0.687 60.567 61.300 -0.076 0.000 1.071 141 I CB 2.277 40.213 38.000 -0.107 0.000 1.216 141 I HN 0.031 nan 8.210 nan 0.000 0.442 142 D N 6.477 126.859 120.400 -0.030 0.000 2.455 142 D HA 0.094 4.734 4.640 -0.000 0.000 0.234 142 D C 1.174 177.471 176.300 -0.004 0.000 1.224 142 D CA 0.068 54.062 54.000 -0.011 0.000 0.999 142 D CB 0.978 41.774 40.800 -0.006 0.000 1.072 142 D HN 0.271 nan 8.370 nan 0.000 0.514 143 V N 3.444 123.357 119.914 -0.001 0.000 2.255 143 V HA -0.264 3.856 4.120 -0.000 0.000 0.247 143 V C 2.385 178.490 176.094 0.018 0.000 1.051 143 V CA 1.958 64.263 62.300 0.009 0.000 1.018 143 V CB -0.607 31.224 31.823 0.014 0.000 0.641 143 V HN 0.562 nan 8.190 nan 0.000 0.445 144 E N 0.742 120.952 120.200 0.016 0.000 2.033 144 E HA -0.274 4.076 4.350 -0.000 0.000 0.199 144 E C 1.805 178.417 176.600 0.020 0.000 1.011 144 E CA 1.752 58.163 56.400 0.018 0.000 0.815 144 E CB -0.187 29.521 29.700 0.015 0.000 0.755 144 E HN 0.570 nan 8.360 nan 0.000 0.451 145 N N 0.197 118.908 118.700 0.018 0.000 2.515 145 N HA 0.005 4.745 4.740 -0.000 0.000 0.191 145 N C -0.183 175.344 175.510 0.029 0.000 1.182 145 N CA 0.886 53.949 53.050 0.022 0.000 0.879 145 N CB 0.343 38.843 38.487 0.021 0.000 0.984 145 N HN 0.324 nan 8.380 nan 0.000 0.453 146 A N -0.169 122.668 122.820 0.028 0.000 2.560 146 A HA -0.190 4.130 4.320 -0.000 0.000 0.299 146 A C 0.612 178.223 177.584 0.045 0.000 1.484 146 A CA 1.556 53.614 52.037 0.035 0.000 0.749 146 A CB -1.958 17.066 19.000 0.040 0.000 1.072 146 A HN 0.353 nan 8.150 nan 0.000 0.426 147 T N -2.243 112.328 114.554 0.028 0.000 2.645 147 T HA 0.656 5.005 4.350 -0.000 0.000 0.300 147 T C -0.254 174.416 174.700 -0.051 0.000 1.210 147 T CA 0.245 62.362 62.100 0.028 0.000 1.034 147 T CB 1.303 70.203 68.868 0.054 0.000 1.537 147 T HN 1.183 nan 8.240 nan 0.000 0.492 148 V N 0.926 120.752 119.914 -0.147 0.000 3.096 148 V HA 0.910 5.030 4.120 -0.000 0.000 0.319 148 V C 0.913 176.928 176.094 -0.132 0.000 1.103 148 V CA -0.826 61.346 62.300 -0.213 0.000 1.016 148 V CB 1.127 32.661 31.823 -0.481 0.000 1.090 148 V HN 1.169 nan 8.190 nan 0.000 0.449 149 A N 0.432 123.206 122.820 -0.077 0.000 2.262 149 A HA 0.392 4.712 4.320 -0.000 0.000 0.273 149 A C 1.058 178.612 177.584 -0.050 0.000 1.202 149 A CA 0.038 52.057 52.037 -0.030 0.000 0.811 149 A CB 0.040 19.057 19.000 0.029 0.000 1.159 149 A HN 0.897 nan 8.150 nan 0.000 0.505 150 E N 0.406 120.591 120.200 -0.025 0.000 2.075 150 E HA -0.125 4.225 4.350 -0.000 0.000 0.190 150 E C 1.662 178.249 176.600 -0.022 0.000 0.969 150 E CA 1.078 57.467 56.400 -0.018 0.000 0.815 150 E CB -0.497 29.200 29.700 -0.006 0.000 0.776 150 E HN 0.811 nan 8.360 nan 0.000 0.457 151 N N 1.404 120.082 118.700 -0.037 0.000 2.348 151 N HA -0.161 4.579 4.740 -0.000 0.000 0.185 151 N C 1.866 177.345 175.510 -0.052 0.000 1.019 151 N CA 0.834 53.851 53.050 -0.055 0.000 0.880 151 N CB -0.416 38.011 38.487 -0.100 0.000 0.965 151 N HN 0.231 nan 8.380 nan 0.000 0.437 152 I N 0.778 121.324 120.570 -0.039 0.000 2.400 152 I HA -0.110 4.060 4.170 -0.000 0.000 0.248 152 I C 2.052 178.167 176.117 -0.002 0.000 1.109 152 I CA 0.625 61.918 61.300 -0.011 0.000 1.425 152 I CB -0.062 37.942 38.000 0.007 0.000 1.094 152 I HN 0.071 nan 8.210 nan 0.000 0.425 153 K N 0.562 120.954 120.400 -0.013 0.000 2.127 153 K HA -0.233 4.087 4.320 -0.000 0.000 0.208 153 K C 1.924 178.585 176.600 0.101 0.000 1.047 153 K CA 1.313 57.642 56.287 0.070 0.000 0.927 153 K CB -0.157 32.405 32.500 0.103 0.000 0.716 153 K HN 0.310 nan 8.250 nan 0.000 0.450 154 E N 0.725 120.960 120.200 0.058 0.000 2.031 154 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 154 E C 2.242 178.879 176.600 0.063 0.000 0.994 154 E CA 1.282 57.715 56.400 0.055 0.000 0.800 154 E CB -0.154 29.563 29.700 0.028 0.000 0.752 154 E HN 0.200 nan 8.360 nan 0.000 0.447 155 S N 1.172 116.899 115.700 0.045 0.000 2.359 155 S HA -0.143 4.327 4.470 -0.000 0.000 0.224 155 S C 2.186 176.824 174.600 0.064 0.000 1.035 155 S CA 1.032 59.258 58.200 0.043 0.000 1.018 155 S CB -0.309 62.908 63.200 0.028 0.000 0.876 155 S HN 0.234 nan 8.310 nan 0.000 0.448 156 I N 1.727 122.351 120.570 0.090 0.000 2.226 156 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 156 I C 2.610 178.824 176.117 0.162 0.000 1.100 156 I CA 1.277 62.652 61.300 0.125 0.000 1.374 156 I CB -0.494 37.626 38.000 0.200 0.000 1.057 156 I HN 0.314 nan 8.210 nan 0.000 0.413 157 K N 1.809 122.330 120.400 0.202 0.000 2.001 157 K HA -0.255 4.065 4.320 -0.000 0.000 0.214 157 K C 1.899 178.595 176.600 0.160 0.000 1.050 157 K CA 2.138 58.567 56.287 0.236 0.000 0.934 157 K CB -0.171 32.428 32.500 0.165 0.000 0.718 157 K HN 0.376 nan 8.250 nan 0.000 0.443 158 E N 1.042 121.305 120.200 0.104 0.000 2.085 158 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 158 E C 2.107 178.746 176.600 0.064 0.000 0.994 158 E CA 1.032 57.479 56.400 0.078 0.000 0.801 158 E CB -0.201 29.534 29.700 0.058 0.000 0.743 158 E HN 0.297 nan 8.360 nan 0.000 0.453 159 L N 1.185 122.437 121.223 0.048 0.000 2.012 159 L HA -0.163 4.176 4.340 -0.000 0.000 0.210 159 L C 2.302 179.162 176.870 -0.016 0.000 1.073 159 L CA 1.662 56.511 54.840 0.014 0.000 0.748 159 L CB -0.457 41.604 42.059 0.003 0.000 0.891 159 L HN 0.068 nan 8.230 nan 0.000 0.431 160 V N -0.221 119.661 119.914 -0.053 0.000 2.488 160 V HA -0.182 3.938 4.120 -0.000 0.000 0.246 160 V C 2.394 178.451 176.094 -0.062 0.000 1.046 160 V CA 1.312 63.505 62.300 -0.179 0.000 1.053 160 V CB -0.543 30.921 31.823 -0.599 0.000 0.679 160 V HN 0.426 nan 8.190 nan 0.000 0.458 161 E N 0.143 120.371 120.200 0.048 0.000 2.204 161 E HA -0.249 4.101 4.350 -0.000 0.000 0.194 161 E C 2.204 178.861 176.600 0.094 0.000 0.989 161 E CA 1.207 57.665 56.400 0.096 0.000 0.824 161 E CB -0.006 29.765 29.700 0.119 0.000 0.756 161 E HN 0.722 nan 8.360 nan 0.000 0.477 162 E N 0.725 120.986 120.200 0.102 0.000 2.107 162 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 162 E C 2.081 178.846 176.600 0.275 0.000 0.982 162 E CA 0.321 56.829 56.400 0.180 0.000 0.809 162 E CB 0.099 29.901 29.700 0.171 0.000 0.756 162 E HN 0.117 nan 8.360 nan 0.000 0.459 163 L N 0.582 121.879 121.223 0.123 0.000 2.141 163 L HA -0.076 4.264 4.340 -0.000 0.000 0.209 163 L C 2.273 179.223 176.870 0.133 0.000 1.094 163 L CA 1.700 56.594 54.840 0.089 0.000 0.763 163 L CB -0.612 41.426 42.059 -0.036 0.000 0.908 163 L HN 0.039 nan 8.230 nan 0.000 0.437 164 S N -1.158 114.598 115.700 0.093 0.000 2.383 164 S HA -0.158 4.312 4.470 -0.000 0.000 0.227 164 S C 1.971 176.629 174.600 0.096 0.000 1.026 164 S CA 1.403 59.652 58.200 0.081 0.000 0.981 164 S CB -0.160 63.084 63.200 0.072 0.000 0.818 164 S HN 0.500 nan 8.310 nan 0.000 0.472 165 M N -0.155 119.510 119.600 0.109 0.000 2.065 165 M HA -0.111 4.369 4.480 -0.000 0.000 0.259 165 M C 1.888 178.192 176.300 0.007 0.000 1.071 165 M CA 1.774 57.091 55.300 0.028 0.000 1.109 165 M CB -0.820 31.759 32.600 -0.035 0.000 1.313 165 M HN 0.347 nan 8.290 nan 0.000 0.408 166 F N 0.576 120.531 119.950 0.008 0.000 2.120 166 F HA -0.230 4.297 4.527 -0.000 0.000 0.300 166 F C 2.699 178.506 175.800 0.012 0.000 1.095 166 F CA 1.547 59.554 58.000 0.011 0.000 1.249 166 F CB -1.068 37.941 39.000 0.015 0.000 0.995 166 F HN 0.170 nan 8.300 nan 0.000 0.480 167 A N 0.135 123.072 122.820 0.195 0.000 1.865 167 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 167 A C 2.242 179.865 177.584 0.065 0.000 1.191 167 A CA 2.001 54.103 52.037 0.108 0.000 0.623 167 A CB -0.694 18.353 19.000 0.077 0.000 0.826 167 A HN 0.340 nan 8.150 nan 0.000 0.444 168 K N -0.033 120.394 120.400 0.045 0.000 1.965 168 K HA 0.074 4.394 4.320 -0.000 0.000 0.218 168 K C 1.517 178.117 176.600 -0.000 0.000 1.048 168 K CA 0.656 56.953 56.287 0.017 0.000 0.960 168 K CB -0.730 31.774 32.500 0.006 0.000 0.732 168 K HN 0.500 nan 8.250 nan 0.000 0.444 169 A N 0.000 122.803 122.820 -0.029 0.000 2.254 169 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 169 A CA 0.000 52.005 52.037 -0.054 0.000 0.836 169 A CB 0.000 18.926 19.000 -0.123 0.000 0.831 169 A HN 0.000 nan 8.150 nan 0.000 0.486