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 1ouu_1_B DATA FIRST_RESID 1 DATA SEQUENCE VEWTDAEKST ISAVWGKVNI DEIGPLALAR VLIVYPWTQR YFGSFGNVST DATA SEQUENCE PAAIMGNPKV AAHGKVVCGA LDKAVKNMGN ILATYKSLSE THANKLFVDP DATA SEQUENCE DNFRVLADVL TIVIAAKFGA SFTPEIQATW QKFMKVVVAA MGSRYF 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.883 176.094 -0.352 0.000 1.182 1 V CA 0.000 62.107 62.300 -0.321 0.000 1.235 1 V CB 0.000 31.513 31.823 -0.516 0.000 1.184 2 E N 1.992 122.018 120.200 -0.291 0.000 2.344 2 E HA 0.191 4.541 4.350 0.001 0.000 0.270 2 E C -1.356 175.091 176.600 -0.256 0.000 1.021 2 E CA 0.129 56.429 56.400 -0.167 0.000 0.887 2 E CB 0.538 30.174 29.700 -0.106 0.000 0.997 2 E HN 0.546 nan 8.360 nan 0.000 0.429 3 W N 1.491 122.787 121.300 -0.007 0.000 2.529 3 W HA 0.187 4.847 4.660 0.001 0.000 0.321 3 W C 0.597 177.113 176.519 -0.005 0.000 1.047 3 W CA -0.655 56.687 57.345 -0.004 0.000 1.216 3 W CB 1.640 31.097 29.460 -0.005 0.000 1.357 3 W HN 0.373 nan 8.180 nan 0.000 0.489 4 T N -1.495 113.214 114.554 0.259 0.000 2.849 4 T HA 0.107 4.457 4.350 0.001 0.000 0.284 4 T C 0.620 175.408 174.700 0.147 0.000 1.004 4 T CA -0.355 61.834 62.100 0.149 0.000 1.021 4 T CB 1.165 70.092 68.868 0.098 0.000 1.013 4 T HN 0.348 nan 8.240 nan 0.000 0.527 5 D N 0.735 121.188 120.400 0.089 0.000 2.183 5 D HA 0.065 4.705 4.640 0.001 0.000 0.203 5 D C 2.210 178.540 176.300 0.050 0.000 0.969 5 D CA 1.301 55.336 54.000 0.058 0.000 0.842 5 D CB -0.654 40.170 40.800 0.040 0.000 0.957 5 D HN 0.717 nan 8.370 nan 0.000 0.484 6 A N 0.469 123.326 122.820 0.060 0.000 2.014 6 A HA -0.110 4.210 4.320 0.001 0.000 0.218 6 A C 2.064 179.693 177.584 0.075 0.000 1.163 6 A CA 1.062 53.133 52.037 0.056 0.000 0.652 6 A CB -0.326 18.704 19.000 0.051 0.000 0.808 6 A HN 0.119 nan 8.150 nan 0.000 0.449 7 E N 0.260 120.533 120.200 0.121 0.000 2.017 7 E HA -0.165 4.185 4.350 0.001 0.000 0.193 7 E C 1.939 178.576 176.600 0.062 0.000 0.997 7 E CA 1.544 58.053 56.400 0.182 0.000 0.804 7 E CB -0.082 29.865 29.700 0.411 0.000 0.757 7 E HN 0.542 nan 8.360 nan 0.000 0.448 8 K N 0.133 120.530 120.400 -0.005 0.000 2.152 8 K HA -0.162 4.158 4.320 0.001 0.000 0.206 8 K C 2.396 178.922 176.600 -0.123 0.000 1.048 8 K CA 1.506 57.688 56.287 -0.176 0.000 0.933 8 K CB -0.205 32.220 32.500 -0.124 0.000 0.721 8 K HN 0.163 nan 8.250 nan 0.000 0.447 9 S N 0.189 115.867 115.700 -0.038 0.000 2.377 9 S HA -0.093 4.377 4.470 0.001 0.000 0.223 9 S C 2.124 176.727 174.600 0.007 0.000 1.030 9 S CA 1.324 59.515 58.200 -0.016 0.000 0.970 9 S CB -0.441 62.762 63.200 0.005 0.000 0.830 9 S HN 0.104 nan 8.310 nan 0.000 0.473 10 T N 3.137 117.706 114.554 0.025 0.000 2.635 10 T HA -0.061 4.290 4.350 0.001 0.000 0.267 10 T C 1.714 176.464 174.700 0.084 0.000 1.040 10 T CA 1.755 63.894 62.100 0.066 0.000 1.156 10 T CB -0.443 68.475 68.868 0.083 0.000 0.863 10 T HN 0.301 nan 8.240 nan 0.000 0.430 11 I N 1.861 122.428 120.570 -0.005 0.000 2.113 11 I HA -0.152 4.018 4.170 0.001 0.000 0.238 11 I C 2.823 178.953 176.117 0.021 0.000 1.070 11 I CA 1.752 63.017 61.300 -0.059 0.000 1.332 11 I CB -1.670 36.030 38.000 -0.500 0.000 1.044 11 I HN 0.339 nan 8.210 nan 0.000 0.402 12 S N 1.806 117.479 115.700 -0.044 0.000 2.387 12 S HA -0.201 4.270 4.470 0.001 0.000 0.230 12 S C 2.237 176.915 174.600 0.131 0.000 1.035 12 S CA 1.269 59.503 58.200 0.057 0.000 1.014 12 S CB -0.908 62.295 63.200 0.006 0.000 0.836 12 S HN 0.464 nan 8.310 nan 0.000 0.466 13 A N 1.409 124.289 122.820 0.100 0.000 1.902 13 A HA 0.031 4.351 4.320 0.001 0.000 0.217 13 A C 2.429 180.112 177.584 0.165 0.000 1.181 13 A CA 1.704 53.803 52.037 0.103 0.000 0.623 13 A CB -1.016 18.031 19.000 0.078 0.000 0.818 13 A HN 0.426 nan 8.150 nan 0.000 0.443 14 V N -1.678 118.390 119.914 0.258 0.000 2.283 14 V HA -0.224 3.896 4.120 0.001 0.000 0.243 14 V C 2.208 178.537 176.094 0.390 0.000 1.039 14 V CA 1.544 64.081 62.300 0.395 0.000 1.016 14 V CB -0.876 31.155 31.823 0.345 0.000 0.650 14 V HN 0.844 nan 8.190 nan 0.000 0.449 15 W N 1.130 122.516 121.300 0.144 0.000 2.350 15 W HA -0.166 4.495 4.660 0.001 0.000 0.289 15 W C 2.111 178.687 176.519 0.094 0.000 1.215 15 W CA 1.402 58.823 57.345 0.126 0.000 1.236 15 W CB -0.327 29.213 29.460 0.134 0.000 1.130 15 W HN 0.389 nan 8.180 nan 0.000 0.541 16 G N 1.160 110.042 108.800 0.137 0.000 2.446 16 G HA2 -0.327 3.634 3.960 0.001 0.000 0.217 16 G HA3 -0.327 3.634 3.960 0.001 0.000 0.217 16 G C 1.266 176.125 174.900 -0.068 0.000 1.168 16 G CA 1.133 46.239 45.100 0.009 0.000 0.771 16 G HN 0.282 nan 8.290 nan 0.000 0.551 17 K N 0.018 120.397 120.400 -0.036 0.000 2.569 17 K HA 0.270 4.591 4.320 0.001 0.000 0.193 17 K C -0.276 176.277 176.600 -0.080 0.000 1.026 17 K CA -0.225 55.987 56.287 -0.125 0.000 1.093 17 K CB 0.579 32.869 32.500 -0.349 0.000 0.849 17 K HN 0.169 nan 8.250 nan 0.000 0.509 18 V N 1.968 121.796 119.914 -0.145 0.000 2.370 18 V HA 0.135 4.255 4.120 0.001 0.000 0.279 18 V C -0.454 175.412 176.094 -0.380 0.000 1.029 18 V CA -1.070 61.067 62.300 -0.272 0.000 0.870 18 V CB 1.167 32.677 31.823 -0.522 0.000 0.984 18 V HN 0.193 nan 8.190 nan 0.000 0.451 19 N N 3.739 122.291 118.700 -0.246 0.000 2.501 19 N HA 0.378 5.118 4.740 0.001 0.000 0.245 19 N C 0.646 176.048 175.510 -0.178 0.000 0.974 19 N CA -0.485 52.444 53.050 -0.201 0.000 0.941 19 N CB 1.114 39.527 38.487 -0.124 0.000 1.122 19 N HN 0.495 nan 8.380 nan 0.000 0.507 20 I N 2.169 122.622 120.570 -0.195 0.000 2.248 20 I HA -0.247 3.924 4.170 0.001 0.000 0.248 20 I C 1.196 177.279 176.117 -0.057 0.000 1.107 20 I CA 1.267 62.502 61.300 -0.109 0.000 1.373 20 I CB -0.157 37.804 38.000 -0.065 0.000 1.055 20 I HN 0.535 nan 8.210 nan 0.000 0.418 21 D N -0.273 120.091 120.400 -0.060 0.000 2.309 21 D HA -0.188 4.453 4.640 0.001 0.000 0.212 21 D C 2.111 178.385 176.300 -0.043 0.000 0.968 21 D CA 0.994 54.968 54.000 -0.044 0.000 0.882 21 D CB 0.044 40.818 40.800 -0.044 0.000 0.918 21 D HN 0.531 nan 8.370 nan 0.000 0.503 22 E N -0.696 119.473 120.200 -0.052 0.000 2.288 22 E HA 0.014 4.365 4.350 0.001 0.000 0.200 22 E C 1.677 178.253 176.600 -0.040 0.000 0.880 22 E CA -0.112 56.261 56.400 -0.045 0.000 0.971 22 E CB 0.219 29.890 29.700 -0.048 0.000 0.954 22 E HN -0.002 nan 8.360 nan 0.000 0.489 23 I N 1.547 122.087 120.570 -0.050 0.000 2.163 23 I HA -0.081 4.089 4.170 0.001 0.000 0.240 23 I C 2.297 178.416 176.117 0.004 0.000 1.081 23 I CA 1.662 62.943 61.300 -0.031 0.000 1.353 23 I CB -0.891 37.080 38.000 -0.050 0.000 1.054 23 I HN 0.291 nan 8.210 nan 0.000 0.407 24 G N 1.406 110.215 108.800 0.016 0.000 2.766 24 G HA2 -0.308 3.652 3.960 0.001 0.000 0.222 24 G HA3 -0.308 3.652 3.960 0.001 0.000 0.222 24 G C -0.490 174.424 174.900 0.022 0.000 1.225 24 G CA 1.520 46.642 45.100 0.037 0.000 0.784 24 G HN 0.290 nan 8.290 nan 0.000 0.631 25 P HA -0.028 nan 4.420 nan 0.000 0.216 25 P C 2.176 179.472 177.300 -0.007 0.000 1.150 25 P CA 0.773 63.866 63.100 -0.012 0.000 0.837 25 P CB -0.166 31.517 31.700 -0.028 0.000 0.786 26 L N -1.087 120.132 121.223 -0.005 0.000 2.012 26 L HA -0.203 4.137 4.340 0.001 0.000 0.210 26 L C 2.480 179.356 176.870 0.010 0.000 1.073 26 L CA 1.904 56.741 54.840 -0.005 0.000 0.748 26 L CB -1.227 40.824 42.059 -0.013 0.000 0.891 26 L HN -0.020 nan 8.230 nan 0.000 0.431 27 A N -0.318 122.519 122.820 0.029 0.000 1.854 27 A HA -0.177 4.143 4.320 0.001 0.000 0.214 27 A C 2.157 179.779 177.584 0.064 0.000 1.192 27 A CA 1.233 53.303 52.037 0.056 0.000 0.611 27 A CB -0.722 18.328 19.000 0.084 0.000 0.832 27 A HN 0.276 nan 8.150 nan 0.000 0.442 28 L N -0.171 121.088 121.223 0.061 0.000 2.083 28 L HA -0.093 4.248 4.340 0.001 0.000 0.209 28 L C 2.689 179.574 176.870 0.025 0.000 1.083 28 L CA 1.996 56.871 54.840 0.058 0.000 0.752 28 L CB -0.663 41.429 42.059 0.054 0.000 0.899 28 L HN 0.375 nan 8.230 nan 0.000 0.433 29 A N -0.896 121.928 122.820 0.007 0.000 1.898 29 A HA -0.214 4.107 4.320 0.001 0.000 0.216 29 A C 2.480 180.060 177.584 -0.006 0.000 1.181 29 A CA 1.549 53.581 52.037 -0.008 0.000 0.620 29 A CB -0.523 18.467 19.000 -0.018 0.000 0.819 29 A HN 0.408 nan 8.150 nan 0.000 0.442 30 R N -0.529 119.973 120.500 0.003 0.000 2.096 30 R HA -0.093 4.248 4.340 0.001 0.000 0.235 30 R C 1.925 178.226 176.300 0.002 0.000 1.127 30 R CA 1.597 57.694 56.100 -0.004 0.000 0.968 30 R CB -0.417 29.891 30.300 0.013 0.000 0.861 30 R HN 0.330 nan 8.270 nan 0.000 0.440 31 V N 0.883 120.831 119.914 0.057 0.000 2.261 31 V HA -0.249 3.871 4.120 0.001 0.000 0.246 31 V C 2.185 178.305 176.094 0.044 0.000 1.047 31 V CA 1.775 64.145 62.300 0.118 0.000 1.015 31 V CB -0.400 31.515 31.823 0.155 0.000 0.642 31 V HN 0.347 nan 8.190 nan 0.000 0.446 32 L N -0.798 120.438 121.223 0.023 0.000 2.265 32 L HA -0.147 4.194 4.340 0.001 0.000 0.215 32 L C 2.221 179.046 176.870 -0.075 0.000 1.117 32 L CA 1.410 56.249 54.840 -0.003 0.000 0.782 32 L CB -0.490 41.583 42.059 0.023 0.000 0.914 32 L HN 0.322 nan 8.230 nan 0.000 0.441 33 I N -1.336 119.178 120.570 -0.094 0.000 2.429 33 I HA -0.139 4.032 4.170 0.001 0.000 0.247 33 I C 2.294 178.266 176.117 -0.243 0.000 1.099 33 I CA 0.546 61.768 61.300 -0.129 0.000 1.422 33 I CB -0.069 37.876 38.000 -0.093 0.000 1.112 33 I HN -0.060 nan 8.210 nan 0.000 0.430 34 V N -0.241 119.466 119.914 -0.344 0.000 2.548 34 V HA -0.178 3.942 4.120 0.001 0.000 0.249 34 V C 0.222 175.619 176.094 -1.162 0.000 1.055 34 V CA 1.306 63.205 62.300 -0.668 0.000 1.065 34 V CB -0.629 30.781 31.823 -0.688 0.000 0.681 34 V HN 0.324 nan 8.190 nan 0.000 0.462 35 Y N 0.086 120.133 120.300 -0.422 0.000 2.837 35 Y HA 0.401 4.952 4.550 0.001 0.000 0.356 35 Y C -1.749 173.580 175.900 -0.950 0.000 1.035 35 Y CA -2.995 54.514 58.100 -0.985 0.000 1.165 35 Y CB 0.391 38.298 38.460 -0.922 0.000 1.147 35 Y HN 0.135 nan 8.280 nan 0.000 0.628 36 P HA -0.188 nan 4.420 nan 0.000 0.222 36 P C 0.904 178.149 177.300 -0.091 0.000 1.142 36 P CA 1.478 64.432 63.100 -0.244 0.000 0.788 36 P CB -0.106 31.538 31.700 -0.094 0.000 0.767 37 W N 0.383 121.752 121.300 0.115 0.000 2.937 37 W HA 0.049 4.709 4.660 0.001 0.000 0.245 37 W C 1.538 178.108 176.519 0.085 0.000 1.306 37 W CA 1.208 58.595 57.345 0.071 0.000 1.470 37 W CB -2.252 27.253 29.460 0.075 0.000 1.132 37 W HN -0.058 nan 8.180 nan 0.000 0.675 38 T N -2.208 112.413 114.554 0.112 0.000 3.023 38 T HA -0.085 4.265 4.350 0.001 0.000 0.266 38 T C 1.553 176.457 174.700 0.340 0.000 1.093 38 T CA 1.122 63.434 62.100 0.354 0.000 1.129 38 T CB -0.433 68.589 68.868 0.257 0.000 0.899 38 T HN 0.379 nan 8.240 nan 0.000 0.491 39 Q N 1.509 121.421 119.800 0.187 0.000 2.112 39 Q HA -0.191 4.149 4.340 0.001 0.000 0.206 39 Q C 2.466 178.518 176.000 0.087 0.000 0.987 39 Q CA 1.896 57.811 55.803 0.185 0.000 0.858 39 Q CB -0.410 28.383 28.738 0.093 0.000 0.905 39 Q HN 0.773 nan 8.270 nan 0.000 0.420 40 R N -0.358 120.096 120.500 -0.077 0.000 2.261 40 R HA -0.188 4.152 4.340 0.001 0.000 0.236 40 R C 1.074 177.130 176.300 -0.406 0.000 1.141 40 R CA 1.510 57.462 56.100 -0.246 0.000 1.001 40 R CB -0.367 29.731 30.300 -0.337 0.000 0.866 40 R HN 0.263 nan 8.270 nan 0.000 0.468 41 Y N -0.237 119.963 120.300 -0.167 0.000 2.420 41 Y HA 0.149 4.700 4.550 0.001 0.000 0.292 41 Y C 0.271 175.780 175.900 -0.653 0.000 1.119 41 Y CA 0.063 57.906 58.100 -0.427 0.000 1.229 41 Y CB 0.211 38.314 38.460 -0.594 0.000 1.026 41 Y HN -0.063 nan 8.280 nan 0.000 0.554 42 F N 0.048 119.863 119.950 -0.224 0.000 2.395 42 F HA 0.397 4.925 4.527 0.001 0.000 0.347 42 F C 1.363 176.893 175.800 -0.450 0.000 1.157 42 F CA -0.966 56.664 58.000 -0.618 0.000 1.272 42 F CB 0.245 38.643 39.000 -1.003 0.000 1.607 42 F HN -0.043 nan 8.300 nan 0.000 0.571 43 G N 0.567 109.273 108.800 -0.158 0.000 2.402 43 G HA2 -0.211 3.749 3.960 0.001 0.000 0.216 43 G HA3 -0.211 3.749 3.960 0.001 0.000 0.216 43 G C 1.521 176.438 174.900 0.028 0.000 1.162 43 G CA 0.825 45.894 45.100 -0.051 0.000 0.777 43 G HN 0.516 nan 8.290 nan 0.000 0.539 44 S N -0.070 115.670 115.700 0.067 0.000 2.754 44 S HA 0.236 4.706 4.470 0.001 0.000 0.223 44 S C 1.324 176.156 174.600 0.386 0.000 0.951 44 S CA -0.264 58.047 58.200 0.185 0.000 0.954 44 S CB -0.337 62.971 63.200 0.181 0.000 0.780 44 S HN 0.092 nan 8.310 nan 0.000 0.509 45 F N 2.552 122.534 119.950 0.055 0.000 2.710 45 F HA 0.386 4.913 4.527 0.001 0.000 0.298 45 F C 1.891 177.700 175.800 0.015 0.000 1.137 45 F CA -0.265 57.753 58.000 0.030 0.000 1.444 45 F CB -0.573 38.440 39.000 0.021 0.000 1.111 45 F HN 0.528 nan 8.300 nan 0.000 0.580 46 G N 0.446 109.359 108.800 0.189 0.000 2.464 46 G HA2 -0.260 3.700 3.960 0.001 0.000 0.216 46 G HA3 -0.260 3.700 3.960 0.001 0.000 0.216 46 G C -0.422 174.525 174.900 0.078 0.000 1.186 46 G CA -0.471 44.687 45.100 0.096 0.000 1.010 46 G HN 0.192 nan 8.290 nan 0.000 0.585 47 N N 0.500 119.228 118.700 0.046 0.000 2.508 47 N HA 0.455 5.195 4.740 0.001 0.000 0.253 47 N C 0.835 176.366 175.510 0.035 0.000 1.145 47 N CA 0.416 53.486 53.050 0.034 0.000 0.973 47 N CB 0.955 39.453 38.487 0.018 0.000 1.305 47 N HN 0.565 nan 8.380 nan 0.000 0.506 48 V N 1.832 121.775 119.914 0.049 0.000 3.444 48 V HA -0.024 4.097 4.120 0.001 0.000 0.308 48 V C 1.904 178.015 176.094 0.028 0.000 1.371 48 V CA 0.499 62.827 62.300 0.046 0.000 1.141 48 V CB -0.424 31.447 31.823 0.080 0.000 1.037 48 V HN 0.775 nan 8.190 nan 0.000 0.433 49 S N 1.233 116.947 115.700 0.023 0.000 2.407 49 S HA -0.144 4.326 4.470 0.001 0.000 0.235 49 S C 1.097 175.702 174.600 0.008 0.000 1.036 49 S CA 1.832 60.041 58.200 0.016 0.000 1.013 49 S CB -0.339 62.870 63.200 0.014 0.000 0.820 49 S HN 0.753 nan 8.310 nan 0.000 0.476 50 T N -3.981 110.575 114.554 0.003 0.000 2.865 50 T HA 0.625 4.975 4.350 0.001 0.000 0.294 50 T C -2.779 171.916 174.700 -0.008 0.000 1.119 50 T CA -1.575 60.522 62.100 -0.004 0.000 1.007 50 T CB 1.436 70.301 68.868 -0.004 0.000 1.225 50 T HN -0.148 nan 8.240 nan 0.000 0.515 51 P HA 0.078 nan 4.420 nan 0.000 0.217 51 P C 1.653 178.942 177.300 -0.018 0.000 1.151 51 P CA 1.411 64.498 63.100 -0.021 0.000 0.828 51 P CB -0.305 31.379 31.700 -0.026 0.000 0.788 52 A N 0.333 123.144 122.820 -0.015 0.000 1.877 52 A HA -0.106 4.215 4.320 0.001 0.000 0.216 52 A C 2.354 179.930 177.584 -0.013 0.000 1.186 52 A CA 2.187 54.215 52.037 -0.014 0.000 0.620 52 A CB -1.647 17.346 19.000 -0.012 0.000 0.822 52 A HN 0.192 nan 8.150 nan 0.000 0.443 53 A N -0.356 122.458 122.820 -0.009 0.000 1.969 53 A HA -0.018 4.302 4.320 0.001 0.000 0.218 53 A C 2.111 179.691 177.584 -0.008 0.000 1.169 53 A CA 1.427 53.460 52.037 -0.007 0.000 0.635 53 A CB -0.523 18.478 19.000 0.001 0.000 0.810 53 A HN 0.510 nan 8.150 nan 0.000 0.445 54 I N -1.198 119.368 120.570 -0.008 0.000 2.193 54 I HA -0.221 3.950 4.170 0.001 0.000 0.240 54 I C 2.505 178.608 176.117 -0.022 0.000 1.084 54 I CA 1.022 62.317 61.300 -0.009 0.000 1.365 54 I CB -0.319 37.677 38.000 -0.007 0.000 1.064 54 I HN 0.203 nan 8.210 nan 0.000 0.410 55 M N 0.430 120.017 119.600 -0.023 0.000 2.144 55 M HA -0.130 4.351 4.480 0.001 0.000 0.260 55 M C 1.929 178.211 176.300 -0.030 0.000 1.067 55 M CA 1.531 56.815 55.300 -0.026 0.000 1.095 55 M CB -1.631 30.955 32.600 -0.023 0.000 1.365 55 M HN 0.287 nan 8.290 nan 0.000 0.406 56 G N -0.570 108.213 108.800 -0.029 0.000 3.434 56 G HA2 -0.010 3.951 3.960 0.001 0.000 0.258 56 G HA3 -0.010 3.951 3.960 0.001 0.000 0.258 56 G C 0.350 175.225 174.900 -0.041 0.000 1.128 56 G CA -0.314 44.767 45.100 -0.032 0.000 0.792 56 G HN 0.348 nan 8.290 nan 0.000 0.539 57 N N 1.275 119.944 118.700 -0.051 0.000 2.488 57 N HA 0.182 4.922 4.740 0.001 0.000 0.274 57 N C -1.524 173.921 175.510 -0.107 0.000 1.111 57 N CA -1.617 51.390 53.050 -0.072 0.000 0.974 57 N CB 2.570 41.017 38.487 -0.068 0.000 1.089 57 N HN -0.091 nan 8.380 nan 0.000 0.465 58 P HA 0.052 nan 4.420 nan 0.000 0.236 58 P C 0.546 177.737 177.300 -0.180 0.000 1.177 58 P CA 0.880 63.911 63.100 -0.116 0.000 0.773 58 P CB 0.618 32.270 31.700 -0.079 0.000 0.878 59 K N -0.453 119.776 120.400 -0.285 0.000 2.211 59 K HA 0.050 4.371 4.320 0.001 0.000 0.201 59 K C 1.944 178.070 176.600 -0.791 0.000 1.052 59 K CA 0.509 56.495 56.287 -0.502 0.000 0.973 59 K CB -0.254 31.934 32.500 -0.519 0.000 0.766 59 K HN -0.063 nan 8.250 nan 0.000 0.466 60 V N 1.653 121.183 119.914 -0.639 0.000 2.295 60 V HA -0.262 3.859 4.120 0.001 0.000 0.246 60 V C 2.377 178.350 176.094 -0.202 0.000 1.049 60 V CA 2.164 64.211 62.300 -0.422 0.000 1.024 60 V CB -0.657 31.053 31.823 -0.189 0.000 0.648 60 V HN 0.320 nan 8.190 nan 0.000 0.447 61 A N 0.062 122.785 122.820 -0.162 0.000 1.883 61 A HA -0.178 4.143 4.320 0.001 0.000 0.217 61 A C 2.439 179.978 177.584 -0.076 0.000 1.186 61 A CA 2.373 54.354 52.037 -0.093 0.000 0.624 61 A CB -0.918 18.034 19.000 -0.081 0.000 0.822 61 A HN 0.591 nan 8.150 nan 0.000 0.444 62 A N -1.189 121.571 122.820 -0.099 0.000 1.883 62 A HA -0.213 4.108 4.320 0.001 0.000 0.217 62 A C 2.069 179.652 177.584 -0.002 0.000 1.186 62 A CA 2.208 54.214 52.037 -0.051 0.000 0.624 62 A CB -0.909 18.054 19.000 -0.061 0.000 0.822 62 A HN 0.745 nan 8.150 nan 0.000 0.444 63 H N -0.529 118.490 119.070 -0.085 0.000 2.389 63 H HA 0.021 4.577 4.556 0.001 0.000 0.299 63 H C 2.175 177.540 175.328 0.061 0.000 1.081 63 H CA 1.594 57.672 56.048 0.049 0.000 1.345 63 H CB -0.480 29.379 29.762 0.162 0.000 1.393 63 H HN 0.370 nan 8.280 nan 0.000 0.520 64 G N 0.291 109.090 108.800 -0.000 0.000 2.440 64 G HA2 -0.294 3.667 3.960 0.001 0.000 0.218 64 G HA3 -0.294 3.667 3.960 0.001 0.000 0.218 64 G C 1.620 176.510 174.900 -0.015 0.000 1.154 64 G CA 0.967 46.065 45.100 -0.002 0.000 0.767 64 G HN 0.383 nan 8.290 nan 0.000 0.552 65 K N -0.204 120.182 120.400 -0.023 0.000 2.062 65 K HA 0.054 4.375 4.320 0.001 0.000 0.205 65 K C 2.615 179.208 176.600 -0.012 0.000 1.051 65 K CA 0.847 57.131 56.287 -0.006 0.000 0.941 65 K CB -0.277 32.218 32.500 -0.009 0.000 0.719 65 K HN 0.185 nan 8.250 nan 0.000 0.440 66 V N 1.144 121.019 119.914 -0.066 0.000 2.252 66 V HA -0.273 3.848 4.120 0.001 0.000 0.249 66 V C 2.265 178.304 176.094 -0.091 0.000 1.056 66 V CA 1.717 63.965 62.300 -0.085 0.000 1.022 66 V CB -0.482 31.254 31.823 -0.146 0.000 0.641 66 V HN 0.093 nan 8.190 nan 0.000 0.445 67 V N -0.894 118.922 119.914 -0.164 0.000 2.282 67 V HA -0.331 3.790 4.120 0.001 0.000 0.249 67 V C 2.482 178.608 176.094 0.052 0.000 1.057 67 V CA 2.425 64.688 62.300 -0.062 0.000 1.032 67 V CB -0.857 30.947 31.823 -0.032 0.000 0.645 67 V HN 0.676 nan 8.190 nan 0.000 0.447 68 C N 0.736 120.110 119.300 0.122 0.000 2.432 68 C HA 0.026 4.487 4.460 0.001 0.000 0.282 68 C C 2.818 177.990 174.990 0.302 0.000 1.388 68 C CA 0.428 59.624 59.018 0.296 0.000 1.777 68 C CB -1.742 26.196 27.740 0.330 0.000 1.882 68 C HN 0.710 nan 8.230 nan 0.000 0.520 69 G N 0.660 109.556 108.800 0.160 0.000 2.402 69 G HA2 -0.022 3.939 3.960 0.001 0.000 0.216 69 G HA3 -0.022 3.939 3.960 0.001 0.000 0.216 69 G C 1.879 176.846 174.900 0.112 0.000 1.162 69 G CA 0.932 46.117 45.100 0.141 0.000 0.777 69 G HN 0.578 nan 8.290 nan 0.000 0.539 70 A N 0.400 123.244 122.820 0.040 0.000 1.933 70 A HA 0.077 4.398 4.320 0.001 0.000 0.218 70 A C 2.306 179.923 177.584 0.055 0.000 1.175 70 A CA 1.321 53.340 52.037 -0.030 0.000 0.628 70 A CB -0.371 18.511 19.000 -0.196 0.000 0.814 70 A HN 0.284 nan 8.150 nan 0.000 0.444 71 L N 0.090 121.345 121.223 0.052 0.000 2.131 71 L HA -0.150 4.191 4.340 0.001 0.000 0.210 71 L C 1.970 178.725 176.870 -0.193 0.000 1.092 71 L CA 2.117 56.921 54.840 -0.059 0.000 0.759 71 L CB -1.090 40.863 42.059 -0.176 0.000 0.903 71 L HN 0.494 nan 8.230 nan 0.000 0.435 72 D N -0.021 120.406 120.400 0.045 0.000 2.104 72 D HA -0.225 4.416 4.640 0.001 0.000 0.194 72 D C 2.050 178.395 176.300 0.076 0.000 0.994 72 D CA 1.422 55.534 54.000 0.186 0.000 0.830 72 D CB 0.146 41.175 40.800 0.380 0.000 0.959 72 D HN 0.397 nan 8.370 nan 0.000 0.452 73 K N 0.035 120.493 120.400 0.097 0.000 2.288 73 K HA 0.127 4.448 4.320 0.001 0.000 0.201 73 K C 1.989 178.623 176.600 0.057 0.000 1.048 73 K CA 0.985 57.325 56.287 0.088 0.000 0.956 73 K CB -0.041 32.528 32.500 0.116 0.000 0.746 73 K HN 0.079 nan 8.250 nan 0.000 0.461 74 A N 1.656 124.505 122.820 0.050 0.000 1.855 74 A HA -0.077 4.243 4.320 0.001 0.000 0.215 74 A C 2.444 180.022 177.584 -0.010 0.000 1.191 74 A CA 1.375 53.390 52.037 -0.037 0.000 0.613 74 A CB -0.879 18.067 19.000 -0.091 0.000 0.829 74 A HN 0.088 nan 8.150 nan 0.000 0.442 75 V N 0.158 120.033 119.914 -0.066 0.000 2.282 75 V HA -0.321 3.800 4.120 0.001 0.000 0.249 75 V C 2.557 178.553 176.094 -0.163 0.000 1.057 75 V CA 2.637 64.781 62.300 -0.261 0.000 1.032 75 V CB -0.687 30.898 31.823 -0.396 0.000 0.645 75 V HN 0.544 nan 8.190 nan 0.000 0.447 76 K N -0.041 120.320 120.400 -0.065 0.000 2.147 76 K HA -0.070 4.250 4.320 0.001 0.000 0.205 76 K C 1.570 178.143 176.600 -0.044 0.000 1.049 76 K CA 1.082 57.352 56.287 -0.028 0.000 0.936 76 K CB -0.134 32.380 32.500 0.024 0.000 0.722 76 K HN 0.318 nan 8.250 nan 0.000 0.446 77 N N 0.022 118.691 118.700 -0.050 0.000 2.401 77 N HA 0.137 4.877 4.740 0.001 0.000 0.264 77 N C 0.231 175.694 175.510 -0.078 0.000 1.238 77 N CA -0.036 52.986 53.050 -0.048 0.000 0.889 77 N CB 0.328 38.801 38.487 -0.023 0.000 1.196 77 N HN 0.142 nan 8.380 nan 0.000 0.511 78 M N -0.747 118.767 119.600 -0.143 0.000 2.501 78 M HA -0.165 4.315 4.480 0.001 0.000 0.256 78 M C 1.636 177.923 176.300 -0.023 0.000 1.091 78 M CA 1.565 56.748 55.300 -0.197 0.000 1.030 78 M CB -0.111 32.127 32.600 -0.602 0.000 1.380 78 M HN 0.160 nan 8.290 nan 0.000 0.452 79 G N -1.148 107.664 108.800 0.019 0.000 2.986 79 G HA2 -0.010 3.951 3.960 0.001 0.000 0.213 79 G HA3 -0.010 3.951 3.960 0.001 0.000 0.213 79 G C 0.783 175.707 174.900 0.039 0.000 1.156 79 G CA 0.016 45.165 45.100 0.082 0.000 0.763 79 G HN 0.347 nan 8.290 nan 0.000 0.547 80 N N 0.013 118.710 118.700 -0.004 0.000 2.387 80 N HA 0.206 4.946 4.740 0.001 0.000 0.259 80 N C 1.466 176.930 175.510 -0.076 0.000 1.369 80 N CA -0.199 52.839 53.050 -0.020 0.000 0.867 80 N CB 0.738 39.223 38.487 -0.003 0.000 1.341 80 N HN 0.178 nan 8.380 nan 0.000 0.495 81 I N 0.267 120.748 120.570 -0.148 0.000 2.264 81 I HA -0.261 3.910 4.170 0.001 0.000 0.248 81 I C 2.202 178.131 176.117 -0.314 0.000 1.111 81 I CA 1.162 62.232 61.300 -0.385 0.000 1.382 81 I CB 0.053 37.757 38.000 -0.492 0.000 1.060 81 I HN 0.193 nan 8.210 nan 0.000 0.418 82 L N 0.392 121.522 121.223 -0.156 0.000 1.994 82 L HA -0.235 4.105 4.340 0.001 0.000 0.208 82 L C 2.923 179.786 176.870 -0.012 0.000 1.071 82 L CA 1.528 56.323 54.840 -0.075 0.000 0.745 82 L CB -0.665 41.369 42.059 -0.042 0.000 0.892 82 L HN 0.282 nan 8.230 nan 0.000 0.431 83 A N -0.236 122.580 122.820 -0.007 0.000 1.869 83 A HA -0.296 4.025 4.320 0.001 0.000 0.218 83 A C 2.274 179.889 177.584 0.052 0.000 1.203 83 A CA 2.831 54.880 52.037 0.021 0.000 0.638 83 A CB -1.270 17.740 19.000 0.016 0.000 0.831 83 A HN 0.444 nan 8.150 nan 0.000 0.450 84 T N -1.356 113.232 114.554 0.058 0.000 2.737 84 T HA -0.160 4.190 4.350 0.001 0.000 0.269 84 T C 0.854 175.734 174.700 0.299 0.000 1.040 84 T CA 1.689 63.874 62.100 0.143 0.000 1.142 84 T CB -0.387 68.558 68.868 0.128 0.000 0.861 84 T HN 0.475 nan 8.240 nan 0.000 0.456 85 Y N 0.887 121.160 120.300 -0.046 0.000 2.746 85 Y HA 0.389 4.939 4.550 0.001 0.000 0.312 85 Y C 1.410 177.283 175.900 -0.045 0.000 1.117 85 Y CA -1.189 56.873 58.100 -0.062 0.000 1.324 85 Y CB -0.072 38.318 38.460 -0.116 0.000 1.173 85 Y HN -0.046 nan 8.280 nan 0.000 0.529 86 K N 0.175 120.640 120.400 0.108 0.000 2.062 86 K HA -0.043 4.278 4.320 0.001 0.000 0.205 86 K C 1.883 178.506 176.600 0.039 0.000 1.051 86 K CA 1.365 57.691 56.287 0.065 0.000 0.941 86 K CB -0.385 32.148 32.500 0.055 0.000 0.719 86 K HN 0.331 nan 8.250 nan 0.000 0.440 87 S N 0.538 116.253 115.700 0.025 0.000 2.501 87 S HA 0.098 4.568 4.470 0.001 0.000 0.220 87 S C 1.988 176.590 174.600 0.003 0.000 0.997 87 S CA 0.108 58.311 58.200 0.005 0.000 0.919 87 S CB -0.143 63.057 63.200 -0.000 0.000 0.778 87 S HN 0.069 nan 8.310 nan 0.000 0.523 88 L N 1.324 122.549 121.223 0.003 0.000 2.056 88 L HA -0.034 4.306 4.340 0.001 0.000 0.207 88 L C 2.904 179.857 176.870 0.138 0.000 1.078 88 L CA 1.413 56.275 54.840 0.036 0.000 0.749 88 L CB -0.585 41.385 42.059 -0.148 0.000 0.901 88 L HN 0.429 nan 8.230 nan 0.000 0.433 89 S N -0.458 115.267 115.700 0.042 0.000 2.402 89 S HA -0.182 4.289 4.470 0.001 0.000 0.229 89 S C 1.698 176.311 174.600 0.022 0.000 1.021 89 S CA 1.235 59.475 58.200 0.067 0.000 0.974 89 S CB 0.014 63.248 63.200 0.057 0.000 0.800 89 S HN 0.421 nan 8.310 nan 0.000 0.484 90 E N 0.060 120.251 120.200 -0.015 0.000 2.107 90 E HA -0.074 4.276 4.350 0.001 0.000 0.191 90 E C 2.301 178.824 176.600 -0.129 0.000 0.982 90 E CA 1.517 57.870 56.400 -0.079 0.000 0.809 90 E CB -0.129 29.543 29.700 -0.047 0.000 0.756 90 E HN 0.775 nan 8.360 nan 0.000 0.459 91 T N -1.536 112.962 114.554 -0.093 0.000 2.770 91 T HA -0.153 4.198 4.350 0.001 0.000 0.263 91 T C 1.615 176.156 174.700 -0.264 0.000 1.039 91 T CA 1.310 63.292 62.100 -0.197 0.000 1.142 91 T CB -0.549 68.199 68.868 -0.201 0.000 0.868 91 T HN 0.188 nan 8.240 nan 0.000 0.435 92 H N 1.592 120.597 119.070 -0.107 0.000 2.421 92 H HA 0.302 4.859 4.556 0.001 0.000 0.298 92 H C 2.571 177.799 175.328 -0.167 0.000 1.087 92 H CA 1.456 57.486 56.048 -0.031 0.000 1.330 92 H CB -0.342 29.558 29.762 0.229 0.000 1.388 92 H HN 0.573 nan 8.280 nan 0.000 0.526 93 A N 0.672 123.306 122.820 -0.309 0.000 1.835 93 A HA -0.097 4.224 4.320 0.001 0.000 0.213 93 A C 2.007 179.303 177.584 -0.480 0.000 1.210 93 A CA 1.366 52.972 52.037 -0.719 0.000 0.605 93 A CB -0.085 18.311 19.000 -1.007 0.000 0.860 93 A HN 0.334 nan 8.150 nan 0.000 0.447 94 N N -1.020 117.400 118.700 -0.467 0.000 2.415 94 N HA -0.012 4.729 4.740 0.001 0.000 0.176 94 N C 1.486 176.419 175.510 -0.960 0.000 1.042 94 N CA 0.621 53.330 53.050 -0.568 0.000 0.902 94 N CB 0.150 38.493 38.487 -0.238 0.000 0.986 94 N HN 0.244 nan 8.380 nan 0.000 0.447 95 K N 0.987 120.948 120.400 -0.731 0.000 2.214 95 K HA 0.251 4.572 4.320 0.001 0.000 0.201 95 K C 1.638 177.859 176.600 -0.631 0.000 1.049 95 K CA 0.413 56.353 56.287 -0.578 0.000 0.978 95 K CB 0.260 32.561 32.500 -0.332 0.000 0.842 95 K HN 0.113 nan 8.250 nan 0.000 0.474 96 L N -0.565 120.327 121.223 -0.551 0.000 2.638 96 L HA 0.223 4.564 4.340 0.001 0.000 0.232 96 L C -0.223 176.588 176.870 -0.098 0.000 1.099 96 L CA -0.206 54.462 54.840 -0.286 0.000 0.883 96 L CB 0.046 41.955 42.059 -0.250 0.000 1.136 96 L HN -0.109 nan 8.230 nan 0.000 0.492 97 F N -0.143 119.786 119.950 -0.034 0.000 3.004 97 F HA -0.204 4.323 4.527 0.001 0.000 0.264 97 F C 0.300 176.114 175.800 0.024 0.000 0.979 97 F CA -0.061 57.938 58.000 -0.001 0.000 0.896 97 F CB -2.288 36.728 39.000 0.027 0.000 0.813 97 F HN -0.202 nan 8.300 nan 0.000 0.804 98 V N 1.157 121.102 119.914 0.053 0.000 2.470 98 V HA 0.021 4.142 4.120 0.001 0.000 0.276 98 V C 0.874 176.898 176.094 -0.117 0.000 1.040 98 V CA -0.579 61.563 62.300 -0.264 0.000 1.008 98 V CB 1.125 32.773 31.823 -0.292 0.000 0.990 98 V HN 0.295 nan 8.190 nan 0.000 0.477 99 D N 8.420 128.724 120.400 -0.160 0.000 2.450 99 D HA 0.041 4.682 4.640 0.001 0.000 0.247 99 D C -1.479 174.595 176.300 -0.377 0.000 1.162 99 D CA -1.241 52.699 54.000 -0.101 0.000 0.879 99 D CB 1.875 42.661 40.800 -0.023 0.000 1.163 99 D HN 0.301 nan 8.370 nan 0.000 0.472 100 P HA -0.054 nan 4.420 nan 0.000 0.239 100 P C 0.581 177.558 177.300 -0.539 0.000 1.184 100 P CA 0.358 62.987 63.100 -0.784 0.000 0.760 100 P CB 0.430 31.622 31.700 -0.845 0.000 0.884 101 D N -0.298 119.898 120.400 -0.339 0.000 2.269 101 D HA -0.057 4.583 4.640 0.001 0.000 0.208 101 D C 1.516 177.697 176.300 -0.198 0.000 0.963 101 D CA 0.661 54.540 54.000 -0.201 0.000 0.864 101 D CB -0.299 40.431 40.800 -0.118 0.000 0.936 101 D HN 0.136 nan 8.370 nan 0.000 0.505 102 N N 0.046 118.564 118.700 -0.303 0.000 2.459 102 N HA -0.079 4.661 4.740 0.001 0.000 0.181 102 N C 1.401 176.769 175.510 -0.238 0.000 1.046 102 N CA 0.271 53.179 53.050 -0.237 0.000 0.904 102 N CB -0.103 38.247 38.487 -0.229 0.000 0.964 102 N HN 0.201 nan 8.380 nan 0.000 0.444 103 F N 1.601 121.486 119.950 -0.108 0.000 2.206 103 F HA 0.026 4.554 4.527 0.001 0.000 0.298 103 F C 2.570 178.315 175.800 -0.090 0.000 1.090 103 F CA 0.485 58.416 58.000 -0.114 0.000 1.323 103 F CB -0.631 38.270 39.000 -0.164 0.000 1.028 103 F HN -0.006 nan 8.300 nan 0.000 0.492 104 R N 0.397 120.926 120.500 0.049 0.000 2.081 104 R HA -0.119 4.221 4.340 0.001 0.000 0.235 104 R C 2.108 178.392 176.300 -0.026 0.000 1.131 104 R CA 1.457 57.557 56.100 -0.001 0.000 0.960 104 R CB -0.672 29.606 30.300 -0.036 0.000 0.856 104 R HN 0.152 nan 8.270 nan 0.000 0.436 105 V N 1.204 121.067 119.914 -0.086 0.000 2.407 105 V HA -0.216 3.905 4.120 0.001 0.000 0.248 105 V C 2.264 178.330 176.094 -0.047 0.000 1.055 105 V CA 1.748 63.936 62.300 -0.186 0.000 1.049 105 V CB -0.288 31.307 31.823 -0.380 0.000 0.662 105 V HN 0.400 nan 8.190 nan 0.000 0.455 106 L N -0.112 121.129 121.223 0.031 0.000 2.005 106 L HA -0.076 4.264 4.340 0.001 0.000 0.207 106 L C 2.564 179.499 176.870 0.107 0.000 1.072 106 L CA 1.869 56.769 54.840 0.100 0.000 0.744 106 L CB -0.561 41.584 42.059 0.144 0.000 0.895 106 L HN 0.285 nan 8.230 nan 0.000 0.433 107 A N -0.404 122.469 122.820 0.088 0.000 1.917 107 A HA -0.289 4.031 4.320 0.001 0.000 0.219 107 A C 1.886 179.549 177.584 0.132 0.000 1.182 107 A CA 2.263 54.354 52.037 0.090 0.000 0.633 107 A CB -0.823 18.193 19.000 0.026 0.000 0.819 107 A HN 0.544 nan 8.150 nan 0.000 0.448 108 D N -0.754 119.708 120.400 0.103 0.000 2.178 108 D HA -0.045 4.595 4.640 0.001 0.000 0.202 108 D C 1.979 178.360 176.300 0.134 0.000 0.974 108 D CA 1.134 55.206 54.000 0.120 0.000 0.841 108 D CB -0.191 40.659 40.800 0.084 0.000 0.953 108 D HN 0.238 nan 8.370 nan 0.000 0.478 109 V N 1.125 121.118 119.914 0.132 0.000 2.488 109 V HA -0.100 4.021 4.120 0.001 0.000 0.246 109 V C 2.449 178.607 176.094 0.106 0.000 1.046 109 V CA 0.666 63.044 62.300 0.129 0.000 1.053 109 V CB -0.206 31.710 31.823 0.157 0.000 0.679 109 V HN 0.256 nan 8.190 nan 0.000 0.458 110 L N -0.061 121.244 121.223 0.137 0.000 2.079 110 L HA -0.204 4.136 4.340 0.001 0.000 0.210 110 L C 2.443 179.367 176.870 0.090 0.000 1.081 110 L CA 2.283 57.211 54.840 0.147 0.000 0.752 110 L CB -0.577 41.627 42.059 0.243 0.000 0.896 110 L HN 0.393 nan 8.230 nan 0.000 0.433 111 T N 0.471 115.118 114.554 0.155 0.000 2.708 111 T HA -0.177 4.173 4.350 0.001 0.000 0.266 111 T C 1.914 176.563 174.700 -0.086 0.000 1.037 111 T CA 1.729 63.873 62.100 0.074 0.000 1.146 111 T CB -0.214 68.819 68.868 0.275 0.000 0.865 111 T HN 0.275 nan 8.240 nan 0.000 0.435 112 I N 0.708 121.282 120.570 0.006 0.000 2.208 112 I HA -0.169 4.001 4.170 0.001 0.000 0.245 112 I C 2.458 178.522 176.117 -0.088 0.000 1.097 112 I CA 0.917 62.206 61.300 -0.018 0.000 1.363 112 I CB -0.410 37.610 38.000 0.034 0.000 1.051 112 I HN 0.084 nan 8.210 nan 0.000 0.413 113 V N 1.032 120.899 119.914 -0.078 0.000 2.295 113 V HA -0.285 3.836 4.120 0.001 0.000 0.246 113 V C 2.299 178.265 176.094 -0.213 0.000 1.049 113 V CA 1.993 64.234 62.300 -0.099 0.000 1.024 113 V CB -0.407 31.387 31.823 -0.047 0.000 0.648 113 V HN 0.330 nan 8.190 nan 0.000 0.447 114 I N 0.409 120.762 120.570 -0.362 0.000 2.264 114 I HA -0.267 3.904 4.170 0.001 0.000 0.248 114 I C 2.673 178.319 176.117 -0.785 0.000 1.111 114 I CA 1.431 62.321 61.300 -0.684 0.000 1.382 114 I CB -0.665 36.675 38.000 -1.100 0.000 1.060 114 I HN 0.304 nan 8.210 nan 0.000 0.418 115 A N 0.989 123.385 122.820 -0.707 0.000 1.883 115 A HA -0.243 4.078 4.320 0.001 0.000 0.217 115 A C 2.582 180.068 177.584 -0.162 0.000 1.186 115 A CA 2.183 53.947 52.037 -0.455 0.000 0.624 115 A CB -0.957 17.938 19.000 -0.175 0.000 0.822 115 A HN 0.444 nan 8.150 nan 0.000 0.444 116 A N -0.543 122.199 122.820 -0.129 0.000 1.908 116 A HA -0.173 4.148 4.320 0.001 0.000 0.218 116 A C 2.091 179.663 177.584 -0.020 0.000 1.181 116 A CA 2.447 54.456 52.037 -0.048 0.000 0.627 116 A CB -0.401 18.573 19.000 -0.044 0.000 0.818 116 A HN 0.488 nan 8.150 nan 0.000 0.445 117 K N -0.962 119.416 120.400 -0.036 0.000 2.007 117 K HA -0.025 4.296 4.320 0.001 0.000 0.206 117 K C 1.309 178.026 176.600 0.196 0.000 1.047 117 K CA 1.489 57.812 56.287 0.060 0.000 0.937 117 K CB -0.476 32.065 32.500 0.067 0.000 0.718 117 K HN 0.324 nan 8.250 nan 0.000 0.438 118 F N 0.706 120.583 119.950 -0.121 0.000 2.661 118 F HA 0.260 4.788 4.527 0.001 0.000 0.298 118 F C 1.635 177.439 175.800 0.006 0.000 1.137 118 F CA 0.340 58.307 58.000 -0.056 0.000 1.454 118 F CB -0.959 38.025 39.000 -0.027 0.000 1.103 118 F HN 0.303 nan 8.300 nan 0.000 0.577 119 G N 0.884 109.798 108.800 0.190 0.000 2.574 119 G HA2 -0.286 3.675 3.960 0.001 0.000 0.282 119 G HA3 -0.286 3.675 3.960 0.001 0.000 0.282 119 G C 1.299 176.306 174.900 0.177 0.000 1.257 119 G CA 0.523 45.703 45.100 0.134 0.000 0.956 119 G HN 0.599 nan 8.290 nan 0.000 0.560 120 A N -0.398 122.495 122.820 0.122 0.000 2.272 120 A HA 0.244 4.565 4.320 0.001 0.000 0.213 120 A C 2.434 180.089 177.584 0.118 0.000 1.183 120 A CA 2.705 54.807 52.037 0.107 0.000 0.719 120 A CB -0.675 18.363 19.000 0.064 0.000 0.771 120 A HN 1.944 nan 8.150 nan 0.000 0.484 121 S N -1.889 113.907 115.700 0.159 0.000 2.558 121 S HA 0.187 4.658 4.470 0.001 0.000 0.217 121 S C 0.262 175.036 174.600 0.289 0.000 0.975 121 S CA -0.258 58.038 58.200 0.160 0.000 0.912 121 S CB -0.320 62.935 63.200 0.092 0.000 0.776 121 S HN 0.388 nan 8.310 nan 0.000 0.526 122 F N 4.723 124.768 119.950 0.158 0.000 2.384 122 F HA 0.387 4.915 4.527 0.001 0.000 0.359 122 F C 0.606 176.444 175.800 0.063 0.000 1.143 122 F CA -1.026 57.039 58.000 0.108 0.000 1.216 122 F CB -0.176 38.827 39.000 0.004 0.000 1.512 122 F HN 0.114 nan 8.300 nan 0.000 0.573 123 T N 2.749 117.173 114.554 -0.217 0.000 2.918 123 T HA 0.364 4.714 4.350 0.001 0.000 0.283 123 T C -1.799 172.729 174.700 -0.286 0.000 1.001 123 T CA -1.995 60.000 62.100 -0.176 0.000 1.041 123 T CB 1.580 70.404 68.868 -0.073 0.000 1.028 123 T HN 0.173 nan 8.240 nan 0.000 0.511 124 P HA -0.135 nan 4.420 nan 0.000 0.216 124 P C 1.117 178.356 177.300 -0.102 0.000 1.154 124 P CA 1.233 64.268 63.100 -0.109 0.000 0.865 124 P CB 0.047 31.721 31.700 -0.044 0.000 0.789 125 E N -1.362 118.790 120.200 -0.081 0.000 2.208 125 E HA -0.048 4.303 4.350 0.001 0.000 0.193 125 E C 2.001 178.576 176.600 -0.042 0.000 0.988 125 E CA 0.680 57.055 56.400 -0.041 0.000 0.828 125 E CB -0.686 29.002 29.700 -0.020 0.000 0.763 125 E HN 0.288 nan 8.360 nan 0.000 0.478 126 I N 0.076 120.568 120.570 -0.130 0.000 2.494 126 I HA -0.184 3.986 4.170 0.001 0.000 0.250 126 I C 2.490 178.513 176.117 -0.157 0.000 1.112 126 I CA 0.589 61.822 61.300 -0.113 0.000 1.438 126 I CB -0.044 37.867 38.000 -0.149 0.000 1.111 126 I HN 0.110 nan 8.210 nan 0.000 0.431 127 Q N 1.310 120.813 119.800 -0.496 0.000 2.045 127 Q HA -0.285 4.055 4.340 0.001 0.000 0.206 127 Q C 2.317 178.358 176.000 0.068 0.000 0.991 127 Q CA 2.451 58.068 55.803 -0.310 0.000 0.851 127 Q CB -0.178 28.394 28.738 -0.277 0.000 0.911 127 Q HN 0.530 nan 8.270 nan 0.000 0.418 128 A N 0.036 122.866 122.820 0.018 0.000 1.927 128 A HA -0.257 4.064 4.320 0.001 0.000 0.220 128 A C 2.254 179.912 177.584 0.123 0.000 1.185 128 A CA 2.469 54.545 52.037 0.065 0.000 0.639 128 A CB -1.315 17.705 19.000 0.033 0.000 0.820 128 A HN 0.668 nan 8.150 nan 0.000 0.451 129 T N -3.892 110.757 114.554 0.158 0.000 3.054 129 T HA -0.116 4.235 4.350 0.001 0.000 0.259 129 T C 1.696 176.585 174.700 0.314 0.000 1.092 129 T CA 1.086 63.324 62.100 0.230 0.000 1.121 129 T CB -0.370 68.633 68.868 0.225 0.000 0.912 129 T HN 0.623 nan 8.240 nan 0.000 0.489 130 W N 1.281 122.690 121.300 0.182 0.000 2.358 130 W HA -0.130 4.531 4.660 0.001 0.000 0.303 130 W C 1.973 178.658 176.519 0.277 0.000 1.208 130 W CA 1.184 58.691 57.345 0.270 0.000 1.274 130 W CB -0.254 29.421 29.460 0.358 0.000 1.138 130 W HN 0.266 nan 8.180 nan 0.000 0.515 131 Q N 1.033 120.959 119.800 0.210 0.000 2.030 131 Q HA -0.249 4.092 4.340 0.001 0.000 0.204 131 Q C 2.198 178.216 176.000 0.029 0.000 0.986 131 Q CA 2.218 58.074 55.803 0.089 0.000 0.843 131 Q CB -0.927 27.883 28.738 0.120 0.000 0.904 131 Q HN 0.336 nan 8.270 nan 0.000 0.420 132 K N -0.729 119.729 120.400 0.097 0.000 2.044 132 K HA -0.200 4.120 4.320 0.001 0.000 0.210 132 K C 2.071 178.778 176.600 0.178 0.000 1.049 132 K CA 1.593 57.934 56.287 0.090 0.000 0.927 132 K CB -0.406 32.159 32.500 0.109 0.000 0.713 132 K HN 0.142 nan 8.250 nan 0.000 0.443 133 F N 1.111 121.131 119.950 0.116 0.000 2.134 133 F HA -0.196 4.332 4.527 0.001 0.000 0.299 133 F C 2.051 177.701 175.800 -0.250 0.000 1.097 133 F CA 1.352 59.353 58.000 0.001 0.000 1.264 133 F CB -0.152 38.682 39.000 -0.277 0.000 1.001 133 F HN 0.048 nan 8.300 nan 0.000 0.479 134 M N 0.956 120.294 119.600 -0.437 0.000 2.159 134 M HA -0.193 4.288 4.480 0.001 0.000 0.263 134 M C 1.992 178.111 176.300 -0.302 0.000 1.063 134 M CA 1.817 56.838 55.300 -0.465 0.000 1.110 134 M CB -1.331 31.073 32.600 -0.327 0.000 1.374 134 M HN 0.287 nan 8.290 nan 0.000 0.411 135 K N -0.806 119.479 120.400 -0.191 0.000 2.366 135 K HA 0.070 4.390 4.320 0.001 0.000 0.198 135 K C 1.603 178.100 176.600 -0.172 0.000 1.044 135 K CA 0.683 56.883 56.287 -0.146 0.000 0.973 135 K CB -0.383 32.063 32.500 -0.091 0.000 0.767 135 K HN 0.103 nan 8.250 nan 0.000 0.475 136 V N 1.098 120.890 119.914 -0.204 0.000 2.591 136 V HA -0.140 3.981 4.120 0.001 0.000 0.249 136 V C 2.205 178.113 176.094 -0.309 0.000 1.053 136 V CA 0.866 63.053 62.300 -0.190 0.000 1.068 136 V CB 0.136 31.946 31.823 -0.021 0.000 0.689 136 V HN 0.142 nan 8.190 nan 0.000 0.462 137 V N -0.283 119.359 119.914 -0.453 0.000 2.283 137 V HA -0.180 3.940 4.120 0.001 0.000 0.243 137 V C 2.445 178.364 176.094 -0.291 0.000 1.039 137 V CA 1.807 63.830 62.300 -0.461 0.000 1.016 137 V CB -0.201 31.276 31.823 -0.576 0.000 0.650 137 V HN 0.384 nan 8.190 nan 0.000 0.449 138 V N 0.399 120.167 119.914 -0.243 0.000 2.392 138 V HA -0.288 3.833 4.120 0.001 0.000 0.249 138 V C 2.670 178.662 176.094 -0.170 0.000 1.059 138 V CA 2.121 64.319 62.300 -0.170 0.000 1.051 138 V CB -1.105 30.659 31.823 -0.098 0.000 0.658 138 V HN 0.567 nan 8.190 nan 0.000 0.455 139 A N -0.100 122.623 122.820 -0.161 0.000 1.873 139 A HA -0.070 4.250 4.320 0.001 0.000 0.215 139 A C 2.435 179.935 177.584 -0.140 0.000 1.186 139 A CA 1.920 53.878 52.037 -0.132 0.000 0.616 139 A CB -0.802 18.127 19.000 -0.117 0.000 0.823 139 A HN 0.569 nan 8.150 nan 0.000 0.442 140 A N -1.075 121.643 122.820 -0.171 0.000 1.972 140 A HA -0.129 4.192 4.320 0.001 0.000 0.219 140 A C 2.138 179.662 177.584 -0.099 0.000 1.169 140 A CA 1.978 53.934 52.037 -0.135 0.000 0.635 140 A CB -0.464 18.386 19.000 -0.250 0.000 0.810 140 A HN 0.417 nan 8.150 nan 0.000 0.446 141 M N -0.693 118.765 119.600 -0.236 0.000 2.175 141 M HA -0.066 4.415 4.480 0.001 0.000 0.264 141 M C 2.026 178.124 176.300 -0.336 0.000 1.063 141 M CA 1.437 56.420 55.300 -0.528 0.000 1.119 141 M CB -1.597 30.246 32.600 -1.260 0.000 1.377 141 M HN 0.453 nan 8.290 nan 0.000 0.415 142 G N -0.635 108.039 108.800 -0.211 0.000 3.233 142 G HA2 0.089 4.050 3.960 0.001 0.000 0.227 142 G HA3 0.089 4.050 3.960 0.001 0.000 0.227 142 G C 1.367 176.258 174.900 -0.015 0.000 1.175 142 G CA 0.685 45.705 45.100 -0.134 0.000 0.781 142 G HN 0.565 nan 8.290 nan 0.000 0.542 143 S N 0.278 115.971 115.700 -0.012 0.000 2.428 143 S HA 0.040 4.511 4.470 0.001 0.000 0.230 143 S C 1.763 176.314 174.600 -0.081 0.000 1.014 143 S CA 0.224 58.401 58.200 -0.040 0.000 0.957 143 S CB 0.050 63.250 63.200 -0.001 0.000 0.784 143 S HN 0.232 nan 8.310 nan 0.000 0.499 144 R N 0.144 120.635 120.500 -0.014 0.000 2.552 144 R HA 0.253 4.594 4.340 0.001 0.000 0.314 144 R C -1.102 175.070 176.300 -0.213 0.000 1.041 144 R CA -0.158 55.902 56.100 -0.068 0.000 1.076 144 R CB -0.147 30.157 30.300 0.006 0.000 1.290 144 R HN 0.451 nan 8.270 nan 0.000 0.563 145 Y N 0.477 120.505 120.300 -0.452 0.000 2.636 145 Y HA 0.194 4.745 4.550 0.001 0.000 0.341 145 Y C -0.082 175.449 175.900 -0.615 0.000 1.169 145 Y CA 0.048 57.933 58.100 -0.359 0.000 1.498 145 Y CB 0.001 38.333 38.460 -0.214 0.000 1.362 145 Y HN -0.113 nan 8.280 nan 0.000 0.494 146 F N 0.000 120.012 119.950 0.103 0.000 2.286 146 F HA 0.000 4.527 4.527 0.001 0.000 0.279 146 F CA 0.000 58.048 58.000 0.080 0.000 1.383 146 F CB 0.000 39.031 39.000 0.052 0.000 1.145 146 F HN 0.000 nan 8.300 nan 0.000 0.574