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 2dd4_1_B DATA FIRST_RESID 3 DATA SEQUENCE SSIREEVHRH LGTVALMQPA LHQQTHAPAP TEITHTLFRA YTRVPHDVGG DATA SEQUENCE EADVPIEYHE KEEEIWELNT FATCECLAWR GVWTAEERRR KQNCDVGQTV DATA SEQUENCE YLGMPYYGRW LLTAARILVD KQFVTLTELH NKIVEMRERV ASGQGLGEYL DATA SEQUENCE PP 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 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.613 174.600 0.022 0.000 1.055 3 S CA 0.000 58.213 58.200 0.021 0.000 1.107 3 S CB 0.000 63.213 63.200 0.021 0.000 0.593 4 S N 3.593 119.300 115.700 0.012 0.000 2.368 4 S HA -0.023 4.447 4.470 0.000 0.000 0.225 4 S C 1.774 176.375 174.600 0.003 0.000 1.030 4 S CA 1.577 59.783 58.200 0.009 0.000 0.999 4 S CB -0.512 62.691 63.200 0.004 0.000 0.844 4 S HN 0.693 nan 8.310 nan 0.000 0.459 5 I N 1.091 121.656 120.570 -0.008 0.000 2.226 5 I HA -0.150 4.020 4.170 0.000 0.000 0.245 5 I C 2.750 178.844 176.117 -0.038 0.000 1.100 5 I CA 0.964 62.249 61.300 -0.025 0.000 1.374 5 I CB -0.309 37.673 38.000 -0.031 0.000 1.057 5 I HN 0.194 nan 8.210 nan 0.000 0.413 6 R N 1.090 121.576 120.500 -0.022 0.000 2.096 6 R HA -0.144 4.196 4.340 0.000 0.000 0.235 6 R C 1.985 178.295 176.300 0.017 0.000 1.127 6 R CA 1.260 57.339 56.100 -0.036 0.000 0.968 6 R CB -0.774 29.556 30.300 0.050 0.000 0.861 6 R HN 0.527 nan 8.270 nan 0.000 0.440 7 E N 0.374 120.615 120.200 0.068 0.000 2.110 7 E HA -0.201 4.149 4.350 0.000 0.000 0.193 7 E C 1.883 178.520 176.600 0.062 0.000 0.988 7 E CA 0.965 57.423 56.400 0.098 0.000 0.804 7 E CB -0.060 29.677 29.700 0.062 0.000 0.745 7 E HN 0.456 nan 8.360 nan 0.000 0.458 8 E N 0.655 120.865 120.200 0.017 0.000 2.106 8 E HA -0.144 4.206 4.350 0.000 0.000 0.192 8 E C 2.071 178.673 176.600 0.003 0.000 0.984 8 E CA 0.663 57.070 56.400 0.012 0.000 0.806 8 E CB 0.251 29.945 29.700 -0.010 0.000 0.750 8 E HN 0.022 nan 8.360 nan 0.000 0.458 9 V N 1.090 120.958 119.914 -0.078 0.000 2.295 9 V HA -0.246 3.874 4.120 0.000 0.000 0.246 9 V C 2.179 178.205 176.094 -0.113 0.000 1.049 9 V CA 1.947 64.162 62.300 -0.143 0.000 1.024 9 V CB -0.599 31.048 31.823 -0.293 0.000 0.648 9 V HN 0.437 nan 8.190 nan 0.000 0.447 10 H N -0.265 118.833 119.070 0.047 0.000 2.423 10 H HA -0.068 4.488 4.556 0.000 0.000 0.297 10 H C 2.436 177.787 175.328 0.039 0.000 1.075 10 H CA 1.635 57.704 56.048 0.037 0.000 1.342 10 H CB -0.120 29.652 29.762 0.017 0.000 1.395 10 H HN 0.340 nan 8.280 nan 0.000 0.530 11 R N 0.130 120.714 120.500 0.139 0.000 2.092 11 R HA -0.156 4.184 4.340 0.000 0.000 0.231 11 R C 2.211 178.562 176.300 0.085 0.000 1.119 11 R CA 1.412 57.568 56.100 0.093 0.000 0.970 11 R CB -0.140 30.204 30.300 0.074 0.000 0.864 11 R HN 0.330 nan 8.270 nan 0.000 0.440 12 H N 0.381 119.454 119.070 0.005 0.000 2.321 12 H HA -0.050 4.506 4.556 0.000 0.000 0.300 12 H C 1.939 177.268 175.328 0.002 0.000 1.087 12 H CA 2.060 58.105 56.048 -0.006 0.000 1.319 12 H CB -0.222 29.525 29.762 -0.024 0.000 1.379 12 H HN 0.143 nan 8.280 nan 0.000 0.501 13 L N -0.585 120.666 121.223 0.045 0.000 2.127 13 L HA -0.119 4.221 4.340 0.000 0.000 0.211 13 L C 2.686 179.533 176.870 -0.039 0.000 1.089 13 L CA 1.183 56.021 54.840 -0.002 0.000 0.757 13 L CB -0.556 41.550 42.059 0.080 0.000 0.899 13 L HN 0.513 nan 8.230 nan 0.000 0.434 14 G N -1.367 107.425 108.800 -0.013 0.000 2.426 14 G HA2 -0.142 3.818 3.960 0.000 0.000 0.214 14 G HA3 -0.142 3.818 3.960 0.000 0.000 0.214 14 G C 1.575 176.443 174.900 -0.053 0.000 1.156 14 G CA 0.830 45.919 45.100 -0.019 0.000 0.802 14 G HN 0.233 nan 8.290 nan 0.000 0.534 15 T N 1.478 115.985 114.554 -0.080 0.000 2.777 15 T HA -0.132 4.218 4.350 0.000 0.000 0.266 15 T C 2.693 177.314 174.700 -0.131 0.000 1.040 15 T CA 1.643 63.687 62.100 -0.093 0.000 1.141 15 T CB -0.377 68.442 68.868 -0.081 0.000 0.868 15 T HN 0.293 nan 8.240 nan 0.000 0.444 16 V N 0.882 120.662 119.914 -0.224 0.000 2.720 16 V HA -0.009 4.111 4.120 0.000 0.000 0.256 16 V C 2.611 178.643 176.094 -0.102 0.000 1.082 16 V CA 1.280 63.465 62.300 -0.193 0.000 1.101 16 V CB -1.612 30.055 31.823 -0.261 0.000 0.693 16 V HN 0.419 nan 8.190 nan 0.000 0.479 17 A N 0.956 123.727 122.820 -0.082 0.000 1.978 17 A HA -0.049 4.271 4.320 0.000 0.000 0.220 17 A C 2.186 179.747 177.584 -0.040 0.000 1.170 17 A CA 2.084 54.092 52.037 -0.048 0.000 0.636 17 A CB -0.655 18.323 19.000 -0.036 0.000 0.810 17 A HN 0.616 nan 8.150 nan 0.000 0.448 18 L N -1.452 119.744 121.223 -0.045 0.000 2.191 18 L HA -0.108 4.232 4.340 0.000 0.000 0.212 18 L C 2.243 179.090 176.870 -0.039 0.000 1.103 18 L CA 1.096 55.914 54.840 -0.037 0.000 0.769 18 L CB -0.392 41.645 42.059 -0.037 0.000 0.908 18 L HN 0.411 nan 8.230 nan 0.000 0.438 19 M N -0.914 118.661 119.600 -0.042 0.000 2.431 19 M HA 0.053 4.533 4.480 0.000 0.000 0.237 19 M C 0.484 176.768 176.300 -0.026 0.000 1.130 19 M CA -0.191 55.088 55.300 -0.035 0.000 1.002 19 M CB 0.088 32.666 32.600 -0.036 0.000 1.524 19 M HN 0.018 nan 8.290 nan 0.000 0.482 20 Q N 3.107 122.892 119.800 -0.025 0.000 2.239 20 Q HA 0.099 4.439 4.340 0.000 0.000 0.286 20 Q C -2.255 173.741 176.000 -0.006 0.000 1.102 20 Q CA -0.711 55.083 55.803 -0.014 0.000 0.936 20 Q CB 0.109 28.841 28.738 -0.011 0.000 1.127 20 Q HN 0.066 nan 8.270 nan 0.000 0.380 21 P HA 0.334 nan 4.420 nan 0.000 0.267 21 P C -1.519 175.791 177.300 0.017 0.000 1.200 21 P CA 0.087 63.191 63.100 0.007 0.000 0.772 21 P CB 1.044 32.749 31.700 0.008 0.000 0.855 22 A N 1.845 124.683 122.820 0.029 0.000 2.601 22 A HA 0.551 4.871 4.320 0.000 0.000 0.291 22 A C -1.642 175.981 177.584 0.066 0.000 1.075 22 A CA -0.675 51.391 52.037 0.048 0.000 0.671 22 A CB 0.787 19.826 19.000 0.066 0.000 1.277 22 A HN 0.408 nan 8.150 nan 0.000 0.417 23 L N 2.174 123.435 121.223 0.064 0.000 2.287 23 L HA 0.324 4.664 4.340 0.000 0.000 0.280 23 L C -0.301 176.622 176.870 0.088 0.000 1.055 23 L CA -0.404 54.475 54.840 0.065 0.000 0.863 23 L CB 0.534 42.614 42.059 0.036 0.000 1.245 23 L HN 0.820 nan 8.230 nan 0.000 0.432 24 H N 3.728 122.806 119.070 0.013 0.000 2.820 24 H HA 0.146 4.702 4.556 0.000 0.000 0.278 24 H C -0.273 175.067 175.328 0.020 0.000 1.142 24 H CA -0.022 56.035 56.048 0.014 0.000 1.346 24 H CB 0.670 30.441 29.762 0.015 0.000 1.438 24 H HN 0.495 nan 8.280 nan 0.000 0.473 25 Q N 5.052 124.704 119.800 -0.246 0.000 2.430 25 Q HA 0.175 4.515 4.340 0.000 0.000 0.245 25 Q C -0.621 175.229 176.000 -0.250 0.000 1.021 25 Q CA -0.776 54.929 55.803 -0.163 0.000 0.867 25 Q CB 0.563 29.253 28.738 -0.080 0.000 1.210 25 Q HN 0.739 nan 8.270 nan 0.000 0.487 26 Q N 1.657 121.352 119.800 -0.175 0.000 2.364 26 Q HA 0.112 4.452 4.340 0.000 0.000 0.267 26 Q C -0.313 175.558 176.000 -0.215 0.000 0.999 26 Q CA 0.399 56.084 55.803 -0.197 0.000 0.886 26 Q CB 0.847 29.570 28.738 -0.026 0.000 1.243 26 Q HN 0.577 nan 8.270 nan 0.000 0.415 27 T N -0.639 113.718 114.554 -0.329 0.000 2.770 27 T HA 0.316 4.666 4.350 0.000 0.000 0.283 27 T C -0.502 173.951 174.700 -0.413 0.000 0.988 27 T CA -0.878 61.081 62.100 -0.235 0.000 0.957 27 T CB 0.667 69.479 68.868 -0.093 0.000 0.930 27 T HN 0.505 nan 8.240 nan 0.000 0.443 28 H N 2.881 121.945 119.070 -0.010 0.000 2.418 28 H HA 0.513 5.069 4.556 0.000 0.000 0.238 28 H C 0.862 176.177 175.328 -0.023 0.000 1.403 28 H CA -0.166 55.874 56.048 -0.013 0.000 1.419 28 H CB 0.414 30.174 29.762 -0.003 0.000 1.463 28 H HN 1.161 nan 8.280 nan 0.000 0.515 29 A N 3.001 125.830 122.820 0.015 0.000 2.416 29 A HA -0.153 4.167 4.320 0.000 0.000 0.293 29 A C -1.808 175.777 177.584 0.002 0.000 1.452 29 A CA -0.307 51.723 52.037 -0.011 0.000 0.738 29 A CB -1.570 17.435 19.000 0.009 0.000 1.123 29 A HN 0.462 nan 8.150 nan 0.000 0.389 30 P HA 0.503 nan 4.420 nan 0.000 0.272 30 P C 0.386 177.689 177.300 0.005 0.000 1.230 30 P CA 0.347 63.453 63.100 0.009 0.000 0.788 30 P CB 0.759 32.467 31.700 0.013 0.000 0.949 31 A N 3.181 126.010 122.820 0.016 0.000 2.406 31 A HA 0.258 4.578 4.320 0.000 0.000 0.243 31 A C -1.221 176.378 177.584 0.024 0.000 1.082 31 A CA -0.955 51.093 52.037 0.017 0.000 0.786 31 A CB -1.092 17.919 19.000 0.018 0.000 1.029 31 A HN 0.385 nan 8.150 nan 0.000 0.495 32 P HA -0.166 nan 4.420 nan 0.000 0.217 32 P C 1.478 178.804 177.300 0.043 0.000 1.148 32 P CA 2.195 65.319 63.100 0.040 0.000 0.828 32 P CB -0.139 31.580 31.700 0.032 0.000 0.783 33 T N -3.510 111.064 114.554 0.033 0.000 3.051 33 T HA -0.079 4.271 4.350 0.000 0.000 0.269 33 T C 1.350 176.074 174.700 0.040 0.000 1.127 33 T CA 0.931 63.050 62.100 0.032 0.000 1.107 33 T CB -0.685 68.198 68.868 0.023 0.000 0.898 33 T HN 0.256 nan 8.240 nan 0.000 0.517 34 E N 0.192 120.419 120.200 0.046 0.000 2.474 34 E HA 0.202 4.552 4.350 0.000 0.000 0.195 34 E C -0.297 176.350 176.600 0.079 0.000 1.039 34 E CA -0.188 56.244 56.400 0.054 0.000 0.881 34 E CB 0.336 30.063 29.700 0.046 0.000 0.970 34 E HN 0.453 nan 8.360 nan 0.000 0.486 35 I N 2.561 123.187 120.570 0.093 0.000 2.328 35 I HA 0.096 4.266 4.170 0.000 0.000 0.287 35 I C 0.818 177.017 176.117 0.136 0.000 1.012 35 I CA -0.292 61.093 61.300 0.142 0.000 1.195 35 I CB 0.580 38.688 38.000 0.180 0.000 1.350 35 I HN -0.061 nan 8.210 nan 0.000 0.464 36 T N 1.736 116.367 114.554 0.128 0.000 2.788 36 T HA 0.154 4.504 4.350 0.000 0.000 0.280 36 T C 1.379 176.174 174.700 0.157 0.000 0.984 36 T CA -0.180 61.991 62.100 0.118 0.000 0.972 36 T CB 1.285 70.207 68.868 0.091 0.000 1.039 36 T HN 0.620 nan 8.240 nan 0.000 0.530 37 H N 0.226 119.340 119.070 0.075 0.000 2.387 37 H HA -0.094 4.462 4.556 0.000 0.000 0.299 37 H C 1.717 177.128 175.328 0.138 0.000 1.090 37 H CA 2.019 58.122 56.048 0.092 0.000 1.332 37 H CB -0.437 29.343 29.762 0.029 0.000 1.386 37 H HN 0.724 nan 8.280 nan 0.000 0.516 38 T N 1.527 116.082 114.554 0.002 0.000 2.746 38 T HA -0.099 4.251 4.350 0.000 0.000 0.267 38 T C 2.388 177.039 174.700 -0.082 0.000 1.039 38 T CA 1.175 63.240 62.100 -0.057 0.000 1.142 38 T CB -0.170 68.707 68.868 0.015 0.000 0.866 38 T HN 0.250 nan 8.240 nan 0.000 0.444 39 L N -0.395 120.821 121.223 -0.011 0.000 2.109 39 L HA 0.047 4.387 4.340 0.000 0.000 0.207 39 L C 2.226 179.138 176.870 0.069 0.000 1.086 39 L CA 1.025 55.852 54.840 -0.021 0.000 0.760 39 L CB -0.488 41.631 42.059 0.099 0.000 0.910 39 L HN 0.204 nan 8.230 nan 0.000 0.437 40 F N 1.008 120.952 119.950 -0.009 0.000 2.095 40 F HA -0.283 4.244 4.527 0.000 0.000 0.298 40 F C 2.846 178.610 175.800 -0.061 0.000 1.104 40 F CA 1.781 59.789 58.000 0.013 0.000 1.232 40 F CB -0.166 38.817 39.000 -0.028 0.000 0.987 40 F HN -0.116 nan 8.300 nan 0.000 0.475 41 R N 0.183 120.659 120.500 -0.040 0.000 2.096 41 R HA -0.123 4.217 4.340 0.000 0.000 0.235 41 R C 2.270 178.489 176.300 -0.134 0.000 1.127 41 R CA 1.253 57.289 56.100 -0.106 0.000 0.968 41 R CB -0.549 29.641 30.300 -0.183 0.000 0.861 41 R HN 0.374 nan 8.270 nan 0.000 0.440 42 A N -0.360 122.360 122.820 -0.167 0.000 1.929 42 A HA -0.125 4.195 4.320 0.000 0.000 0.216 42 A C 1.841 179.288 177.584 -0.228 0.000 1.176 42 A CA 0.942 52.852 52.037 -0.212 0.000 0.628 42 A CB -0.615 18.210 19.000 -0.292 0.000 0.816 42 A HN 0.497 nan 8.150 nan 0.000 0.444 43 Y N 0.530 120.726 120.300 -0.172 0.000 2.263 43 Y HA -0.124 4.426 4.550 0.000 0.000 0.292 43 Y C 2.718 178.473 175.900 -0.242 0.000 1.130 43 Y CA 1.450 59.434 58.100 -0.193 0.000 1.179 43 Y CB 0.022 38.355 38.460 -0.213 0.000 0.998 43 Y HN 0.454 nan 8.280 nan 0.000 0.532 44 T N -0.727 113.712 114.554 -0.192 0.000 3.188 44 T HA 0.102 4.452 4.350 0.000 0.000 0.250 44 T C 0.554 175.172 174.700 -0.137 0.000 1.077 44 T CA -0.630 61.329 62.100 -0.236 0.000 0.967 44 T CB -0.572 68.028 68.868 -0.446 0.000 1.006 44 T HN 0.215 nan 8.240 nan 0.000 0.552 45 R N 0.629 121.065 120.500 -0.106 0.000 2.827 45 R HA 0.349 4.689 4.340 0.000 0.000 0.269 45 R C -0.790 175.462 176.300 -0.081 0.000 1.048 45 R CA -0.639 55.416 56.100 -0.075 0.000 1.173 45 R CB 0.126 30.384 30.300 -0.069 0.000 1.070 45 R HN 0.051 nan 8.270 nan 0.000 0.498 46 V N 3.572 123.449 119.914 -0.062 0.000 2.368 46 V HA 0.120 4.240 4.120 0.000 0.000 0.266 46 V C -1.505 174.525 176.094 -0.107 0.000 1.045 46 V CA -1.749 60.485 62.300 -0.110 0.000 0.899 46 V CB 1.071 32.861 31.823 -0.056 0.000 1.006 46 V HN 0.783 nan 8.190 nan 0.000 0.470 47 P HA -0.244 nan 4.420 nan 0.000 0.218 47 P C 1.413 178.421 177.300 -0.486 0.000 1.152 47 P CA 2.009 64.884 63.100 -0.375 0.000 0.857 47 P CB -0.090 31.281 31.700 -0.549 0.000 0.787 48 H N -2.918 115.790 119.070 -0.604 0.000 2.546 48 H HA 0.047 4.603 4.556 0.000 0.000 0.277 48 H C 0.455 175.733 175.328 -0.083 0.000 1.004 48 H CA -0.069 55.766 56.048 -0.356 0.000 1.231 48 H CB -0.394 29.241 29.762 -0.212 0.000 1.382 48 H HN -0.014 nan 8.280 nan 0.000 0.580 49 D N 2.227 122.687 120.400 0.100 0.000 2.508 49 D HA 0.000 4.640 4.640 0.000 0.000 0.224 49 D C 1.215 177.517 176.300 0.004 0.000 1.171 49 D CA -0.203 53.775 54.000 -0.036 0.000 1.006 49 D CB 0.777 41.586 40.800 0.015 0.000 1.073 49 D HN 0.406 nan 8.370 nan 0.000 0.513 50 V N 1.092 121.018 119.914 0.020 0.000 3.643 50 V HA 0.467 4.587 4.120 0.000 0.000 0.280 50 V C 1.147 177.253 176.094 0.021 0.000 1.351 50 V CA 0.048 62.375 62.300 0.044 0.000 1.073 50 V CB -0.187 31.695 31.823 0.099 0.000 0.863 50 V HN 0.334 nan 8.190 nan 0.000 0.436 51 G N 0.591 109.389 108.800 -0.003 0.000 2.225 51 G HA2 0.419 4.379 3.960 0.000 0.000 0.245 51 G HA3 0.419 4.379 3.960 0.000 0.000 0.245 51 G C 1.188 176.087 174.900 -0.001 0.000 1.249 51 G CA 0.630 45.727 45.100 -0.006 0.000 0.919 51 G HN 1.620 nan 8.290 nan 0.000 0.486 52 G N 1.707 110.509 108.800 0.003 0.000 2.213 52 G HA2 -0.230 3.730 3.960 0.000 0.000 0.226 52 G HA3 -0.230 3.730 3.960 0.000 0.000 0.226 52 G C 0.318 175.223 174.900 0.007 0.000 0.992 52 G CA 0.268 45.370 45.100 0.004 0.000 0.632 52 G HN 0.779 nan 8.290 nan 0.000 0.511 53 E N 1.083 121.290 120.200 0.012 0.000 2.373 53 E HA 0.510 4.860 4.350 0.000 0.000 0.267 53 E C 0.787 177.396 176.600 0.015 0.000 1.032 53 E CA 0.132 56.540 56.400 0.013 0.000 0.889 53 E CB 0.982 30.694 29.700 0.021 0.000 0.984 53 E HN 0.681 nan 8.360 nan 0.000 0.425 54 A N 3.504 126.331 122.820 0.011 0.000 2.450 54 A HA 0.155 4.475 4.320 0.000 0.000 0.255 54 A C -0.174 177.418 177.584 0.012 0.000 1.096 54 A CA 0.024 52.067 52.037 0.010 0.000 0.778 54 A CB 0.441 19.445 19.000 0.006 0.000 1.031 54 A HN 0.599 nan 8.150 nan 0.000 0.494 55 D N 0.225 120.632 120.400 0.012 0.000 2.596 55 D HA 0.476 5.116 4.640 0.000 0.000 0.262 55 D C -0.388 175.912 176.300 0.001 0.000 1.210 55 D CA -0.045 53.961 54.000 0.011 0.000 0.873 55 D CB 2.215 43.027 40.800 0.021 0.000 1.408 55 D HN 0.625 nan 8.370 nan 0.000 0.441 56 V N -0.729 119.179 119.914 -0.011 0.000 3.262 56 V HA 0.789 4.909 4.120 0.000 0.000 0.313 56 V C -2.359 173.703 176.094 -0.053 0.000 1.070 56 V CA -1.234 61.050 62.300 -0.026 0.000 1.049 56 V CB 0.444 32.250 31.823 -0.028 0.000 1.157 56 V HN 0.443 nan 8.190 nan 0.000 0.454 57 P HA 0.627 nan 4.420 nan 0.000 0.285 57 P C -0.694 176.495 177.300 -0.186 0.000 1.259 57 P CA -0.273 62.753 63.100 -0.123 0.000 0.794 57 P CB 0.686 32.334 31.700 -0.087 0.000 0.940 58 I N -2.240 118.118 120.570 -0.354 0.000 2.730 58 I HA 0.511 4.681 4.170 0.000 0.000 0.298 58 I C -0.277 175.537 176.117 -0.506 0.000 1.089 58 I CA -1.282 59.802 61.300 -0.361 0.000 1.041 58 I CB 2.661 40.467 38.000 -0.323 0.000 1.235 58 I HN 0.192 nan 8.210 nan 0.000 0.423 59 E N 4.389 124.424 120.200 -0.275 0.000 2.029 59 E HA 0.154 4.504 4.350 0.000 0.000 0.276 59 E C -1.233 175.281 176.600 -0.144 0.000 1.163 59 E CA -0.515 55.769 56.400 -0.193 0.000 0.909 59 E CB 0.283 29.926 29.700 -0.094 0.000 1.046 59 E HN 0.508 nan 8.360 nan 0.000 0.406 60 Y N 4.381 124.655 120.300 -0.042 0.000 2.712 60 Y HA -0.043 4.507 4.550 0.000 0.000 0.333 60 Y C 0.934 176.796 175.900 -0.063 0.000 1.225 60 Y CA 0.289 58.324 58.100 -0.109 0.000 1.499 60 Y CB 0.277 38.665 38.460 -0.119 0.000 1.288 60 Y HN 0.465 nan 8.280 nan 0.000 0.575 61 H N 0.657 119.807 119.070 0.133 0.000 2.834 61 H HA 0.574 5.130 4.556 0.000 0.000 0.369 61 H C -0.917 174.422 175.328 0.018 0.000 1.174 61 H CA -1.167 54.910 56.048 0.048 0.000 1.165 61 H CB 1.652 31.424 29.762 0.018 0.000 1.820 61 H HN 0.483 nan 8.280 nan 0.000 0.558 62 E N 0.956 121.258 120.200 0.169 0.000 2.250 62 E HA 0.317 4.667 4.350 0.000 0.000 0.265 62 E C -0.650 176.049 176.600 0.164 0.000 1.033 62 E CA -0.845 55.602 56.400 0.079 0.000 0.888 62 E CB 2.605 32.322 29.700 0.028 0.000 1.151 62 E HN 0.531 nan 8.360 nan 0.000 0.412 63 K N 1.274 121.722 120.400 0.080 0.000 2.513 63 K HA 0.205 4.525 4.320 0.000 0.000 0.251 63 K C -0.843 175.756 176.600 -0.002 0.000 0.939 63 K CA -0.397 55.928 56.287 0.064 0.000 0.793 63 K CB 1.457 34.012 32.500 0.091 0.000 1.241 63 K HN 0.346 nan 8.250 nan 0.000 0.431 64 E N 2.246 122.439 120.200 -0.012 0.000 2.398 64 E HA -0.010 4.340 4.350 0.000 0.000 0.263 64 E C -0.612 175.953 176.600 -0.059 0.000 1.046 64 E CA 0.208 56.589 56.400 -0.032 0.000 0.908 64 E CB 0.759 30.445 29.700 -0.024 0.000 0.963 64 E HN 0.418 nan 8.360 nan 0.000 0.431 65 E N 2.477 122.626 120.200 -0.086 0.000 2.338 65 E HA 0.035 4.385 4.350 0.000 0.000 0.272 65 E C -0.237 176.264 176.600 -0.165 0.000 1.029 65 E CA -0.154 56.157 56.400 -0.147 0.000 0.872 65 E CB 0.754 30.357 29.700 -0.162 0.000 1.015 65 E HN 0.313 nan 8.360 nan 0.000 0.417 66 E N 2.599 122.631 120.200 -0.280 0.000 2.349 66 E HA 0.042 4.392 4.350 0.000 0.000 0.265 66 E C 1.350 177.810 176.600 -0.234 0.000 1.064 66 E CA -0.310 55.934 56.400 -0.261 0.000 0.886 66 E CB 1.031 30.409 29.700 -0.536 0.000 1.036 66 E HN 0.449 nan 8.360 nan 0.000 0.413 67 I N 1.792 122.365 120.570 0.005 0.000 2.208 67 I HA -0.275 3.895 4.170 0.000 0.000 0.245 67 I C 2.364 178.591 176.117 0.184 0.000 1.097 67 I CA 1.418 62.777 61.300 0.099 0.000 1.363 67 I CB -0.976 37.154 38.000 0.216 0.000 1.051 67 I HN 0.743 nan 8.210 nan 0.000 0.413 68 W N 2.068 123.517 121.300 0.248 0.000 2.425 68 W HA -0.099 4.561 4.660 0.000 0.000 0.277 68 W C 1.737 178.228 176.519 -0.046 0.000 1.231 68 W CA 0.545 57.986 57.345 0.160 0.000 1.248 68 W CB -1.116 28.311 29.460 -0.055 0.000 1.117 68 W HN 0.237 nan 8.180 nan 0.000 0.568 69 E N 1.082 120.737 120.200 -0.908 0.000 2.072 69 E HA -0.210 4.140 4.350 0.000 0.000 0.191 69 E C 2.257 178.331 176.600 -0.877 0.000 0.985 69 E CA 1.462 57.091 56.400 -1.286 0.000 0.801 69 E CB -0.432 28.434 29.700 -1.390 0.000 0.750 69 E HN 0.143 nan 8.360 nan 0.000 0.452 70 L N 1.658 122.599 121.223 -0.469 0.000 2.046 70 L HA -0.159 4.181 4.340 0.000 0.000 0.208 70 L C 1.449 178.287 176.870 -0.053 0.000 1.077 70 L CA 1.867 56.575 54.840 -0.221 0.000 0.747 70 L CB -0.493 41.494 42.059 -0.120 0.000 0.896 70 L HN 0.027 nan 8.230 nan 0.000 0.432 71 N N -1.669 117.030 118.700 -0.001 0.000 2.244 71 N HA -0.158 4.582 4.740 0.000 0.000 0.183 71 N C 1.443 177.025 175.510 0.120 0.000 1.016 71 N CA 1.471 54.578 53.050 0.096 0.000 0.866 71 N CB -0.044 38.556 38.487 0.188 0.000 0.980 71 N HN 0.396 nan 8.380 nan 0.000 0.430 72 T N 0.458 115.066 114.554 0.091 0.000 2.777 72 T HA -0.109 4.241 4.350 0.000 0.000 0.266 72 T C 1.475 176.303 174.700 0.213 0.000 1.040 72 T CA 0.683 62.890 62.100 0.179 0.000 1.141 72 T CB -0.355 68.637 68.868 0.207 0.000 0.868 72 T HN 0.197 nan 8.240 nan 0.000 0.444 73 F N 2.525 122.398 119.950 -0.129 0.000 2.069 73 F HA -0.048 4.479 4.527 0.000 0.000 0.298 73 F C 2.466 178.362 175.800 0.160 0.000 1.113 73 F CA 1.055 59.046 58.000 -0.015 0.000 1.214 73 F CB -0.896 37.986 39.000 -0.197 0.000 0.978 73 F HN 0.142 nan 8.300 nan 0.000 0.474 74 A N -0.629 122.207 122.820 0.027 0.000 1.908 74 A HA -0.197 4.123 4.320 0.000 0.000 0.218 74 A C 2.221 179.829 177.584 0.040 0.000 1.181 74 A CA 2.362 54.384 52.037 -0.025 0.000 0.627 74 A CB -1.485 17.558 19.000 0.071 0.000 0.818 74 A HN 0.466 nan 8.150 nan 0.000 0.445 75 T N -0.856 113.764 114.554 0.110 0.000 2.708 75 T HA -0.184 4.166 4.350 0.000 0.000 0.266 75 T C 1.910 176.729 174.700 0.199 0.000 1.037 75 T CA 1.644 63.827 62.100 0.139 0.000 1.146 75 T CB -0.621 68.340 68.868 0.155 0.000 0.865 75 T HN 0.594 nan 8.240 nan 0.000 0.435 76 C N 1.423 120.905 119.300 0.304 0.000 2.440 76 C HA 0.009 4.469 4.460 0.000 0.000 0.278 76 C C 2.809 178.029 174.990 0.383 0.000 1.295 76 C CA 0.296 59.609 59.018 0.492 0.000 1.738 76 C CB -0.822 27.313 27.740 0.658 0.000 1.987 76 C HN 0.517 nan 8.230 nan 0.000 0.492 77 E N -0.262 120.011 120.200 0.122 0.000 2.107 77 E HA -0.120 4.230 4.350 0.000 0.000 0.191 77 E C 2.162 178.890 176.600 0.212 0.000 0.982 77 E CA 0.950 57.383 56.400 0.055 0.000 0.809 77 E CB -0.407 29.159 29.700 -0.224 0.000 0.756 77 E HN 0.660 nan 8.360 nan 0.000 0.459 78 C N 0.613 120.049 119.300 0.227 0.000 2.440 78 C HA -0.009 4.451 4.460 0.000 0.000 0.278 78 C C 2.802 177.916 174.990 0.207 0.000 1.295 78 C CA 0.187 59.390 59.018 0.308 0.000 1.738 78 C CB -1.030 26.829 27.740 0.198 0.000 1.987 78 C HN 0.356 nan 8.230 nan 0.000 0.492 79 L N 0.909 122.238 121.223 0.177 0.000 2.083 79 L HA -0.154 4.186 4.340 0.000 0.000 0.209 79 L C 2.829 179.838 176.870 0.232 0.000 1.083 79 L CA 1.629 56.501 54.840 0.053 0.000 0.752 79 L CB -0.638 41.336 42.059 -0.142 0.000 0.899 79 L HN 0.346 nan 8.230 nan 0.000 0.433 80 A N -0.756 122.360 122.820 0.494 0.000 1.897 80 A HA -0.240 4.080 4.320 0.000 0.000 0.215 80 A C 2.007 179.795 177.584 0.339 0.000 1.181 80 A CA 1.043 53.364 52.037 0.474 0.000 0.620 80 A CB -0.947 18.224 19.000 0.286 0.000 0.821 80 A HN 0.610 nan 8.150 nan 0.000 0.443 81 W N 1.353 122.708 121.300 0.092 0.000 2.318 81 W HA -0.146 4.514 4.660 0.000 0.000 0.313 81 W C 1.215 177.753 176.519 0.031 0.000 1.221 81 W CA 1.811 59.183 57.345 0.044 0.000 1.266 81 W CB -0.265 29.209 29.460 0.022 0.000 1.150 81 W HN 0.143 nan 8.180 nan 0.000 0.496 82 R N 0.357 120.901 120.500 0.072 0.000 2.423 82 R HA 0.205 4.545 4.340 0.000 0.000 0.248 82 R C 1.504 177.779 176.300 -0.041 0.000 1.019 82 R CA 0.486 56.511 56.100 -0.126 0.000 1.119 82 R CB -1.154 28.982 30.300 -0.274 0.000 1.176 82 R HN 0.325 nan 8.270 nan 0.000 0.526 83 G N 0.059 108.902 108.800 0.073 0.000 2.153 83 G HA2 -0.290 3.670 3.960 0.000 0.000 0.252 83 G HA3 -0.290 3.670 3.960 0.000 0.000 0.252 83 G C 0.891 175.839 174.900 0.081 0.000 0.994 83 G CA 0.461 45.614 45.100 0.088 0.000 0.698 83 G HN 0.271 nan 8.290 nan 0.000 0.521 84 V N -1.108 118.818 119.914 0.020 0.000 2.548 84 V HA 0.227 4.347 4.120 0.000 0.000 0.249 84 V C 1.170 177.367 176.094 0.170 0.000 1.055 84 V CA 2.418 64.682 62.300 -0.060 0.000 1.065 84 V CB -0.676 30.920 31.823 -0.380 0.000 0.681 84 V HN 1.083 nan 8.190 nan 0.000 0.462 85 W N -1.464 119.869 121.300 0.056 0.000 2.982 85 W HA 0.569 5.229 4.660 0.000 0.000 0.344 85 W C -0.636 175.906 176.519 0.039 0.000 1.215 85 W CA -1.102 56.275 57.345 0.053 0.000 1.182 85 W CB -0.077 29.411 29.460 0.047 0.000 1.437 85 W HN -0.081 nan 8.180 nan 0.000 0.570 86 T N -1.693 112.952 114.554 0.151 0.000 2.944 86 T HA 0.608 4.958 4.350 0.000 0.000 0.284 86 T C 1.065 175.595 174.700 -0.284 0.000 1.010 86 T CA 0.083 62.169 62.100 -0.023 0.000 1.025 86 T CB 1.673 70.540 68.868 -0.000 0.000 1.079 86 T HN 1.173 nan 8.240 nan 0.000 0.516 87 A N 0.499 123.165 122.820 -0.257 0.000 1.940 87 A HA -0.094 4.226 4.320 0.000 0.000 0.219 87 A C 2.273 179.653 177.584 -0.341 0.000 1.176 87 A CA 1.282 53.104 52.037 -0.358 0.000 0.631 87 A CB -0.885 17.998 19.000 -0.196 0.000 0.814 87 A HN 0.863 nan 8.150 nan 0.000 0.446 88 E N 0.020 120.097 120.200 -0.204 0.000 2.110 88 E HA -0.175 4.175 4.350 0.000 0.000 0.193 88 E C 1.931 178.425 176.600 -0.176 0.000 0.988 88 E CA 1.308 57.615 56.400 -0.154 0.000 0.804 88 E CB -0.299 29.353 29.700 -0.080 0.000 0.745 88 E HN 0.782 nan 8.360 nan 0.000 0.458 89 E N 0.181 120.276 120.200 -0.175 0.000 2.106 89 E HA -0.174 4.176 4.350 0.000 0.000 0.192 89 E C 2.223 178.681 176.600 -0.237 0.000 0.984 89 E CA 0.709 57.043 56.400 -0.110 0.000 0.806 89 E CB -0.075 29.649 29.700 0.040 0.000 0.750 89 E HN 0.079 nan 8.360 nan 0.000 0.458 90 R N 1.169 121.298 120.500 -0.619 0.000 2.073 90 R HA -0.123 4.217 4.340 0.000 0.000 0.234 90 R C 2.268 178.267 176.300 -0.501 0.000 1.134 90 R CA 1.364 56.911 56.100 -0.922 0.000 0.952 90 R CB 0.027 29.412 30.300 -1.524 0.000 0.850 90 R HN 0.027 nan 8.270 nan 0.000 0.433 91 R N -0.005 120.250 120.500 -0.408 0.000 2.091 91 R HA -0.132 4.208 4.340 0.000 0.000 0.238 91 R C 2.542 178.718 176.300 -0.206 0.000 1.136 91 R CA 1.382 57.318 56.100 -0.274 0.000 0.959 91 R CB -0.490 29.707 30.300 -0.171 0.000 0.856 91 R HN 0.204 nan 8.270 nan 0.000 0.437 92 R N 1.969 122.359 120.500 -0.183 0.000 2.083 92 R HA -0.148 4.192 4.340 0.000 0.000 0.237 92 R C 1.682 177.895 176.300 -0.145 0.000 1.137 92 R CA 1.808 57.805 56.100 -0.171 0.000 0.951 92 R CB -0.088 30.143 30.300 -0.115 0.000 0.851 92 R HN 0.199 nan 8.270 nan 0.000 0.434 93 K N 0.104 120.448 120.400 -0.093 0.000 2.103 93 K HA -0.138 4.182 4.320 0.000 0.000 0.204 93 K C 2.258 178.841 176.600 -0.029 0.000 1.052 93 K CA 1.388 57.661 56.287 -0.024 0.000 0.945 93 K CB -0.136 32.413 32.500 0.082 0.000 0.722 93 K HN 0.308 nan 8.250 nan 0.000 0.443 94 Q N 0.667 120.418 119.800 -0.082 0.000 2.096 94 Q HA -0.062 4.278 4.340 0.000 0.000 0.197 94 Q C 1.066 177.051 176.000 -0.026 0.000 0.964 94 Q CA 1.109 56.867 55.803 -0.075 0.000 0.838 94 Q CB 0.307 28.901 28.738 -0.240 0.000 0.906 94 Q HN 0.248 nan 8.270 nan 0.000 0.444 95 N N -1.171 117.482 118.700 -0.079 0.000 2.254 95 N HA 0.078 4.818 4.740 0.000 0.000 0.190 95 N C 0.679 175.998 175.510 -0.317 0.000 1.107 95 N CA 0.345 53.384 53.050 -0.019 0.000 0.869 95 N CB 0.716 39.236 38.487 0.056 0.000 0.983 95 N HN 0.255 nan 8.380 nan 0.000 0.487 96 C N -0.648 118.472 119.300 -0.300 0.000 2.638 96 C HA 0.200 4.660 4.460 0.000 0.000 0.470 96 C C 1.823 176.696 174.990 -0.194 0.000 1.382 96 C CA -0.243 58.557 59.018 -0.363 0.000 2.604 96 C CB -0.126 27.341 27.740 -0.456 0.000 2.937 96 C HN 0.177 nan 8.230 nan 0.000 0.556 97 D N 2.469 122.793 120.400 -0.128 0.000 2.265 97 D HA -0.115 4.525 4.640 0.000 0.000 0.208 97 D C 2.104 178.390 176.300 -0.023 0.000 0.977 97 D CA 1.474 55.435 54.000 -0.064 0.000 0.871 97 D CB -0.353 40.426 40.800 -0.035 0.000 0.925 97 D HN 0.506 nan 8.370 nan 0.000 0.485 98 V N -2.438 117.477 119.914 0.001 0.000 2.913 98 V HA 0.163 4.283 4.120 0.000 0.000 0.260 98 V C 1.174 177.300 176.094 0.054 0.000 1.098 98 V CA 0.710 63.041 62.300 0.052 0.000 1.121 98 V CB -1.332 30.557 31.823 0.111 0.000 0.714 98 V HN 0.243 nan 8.190 nan 0.000 0.487 99 G N -0.206 108.604 108.800 0.017 0.000 2.733 99 G HA2 -0.243 3.717 3.960 0.000 0.000 0.686 99 G HA3 -0.243 3.717 3.960 0.000 0.000 0.686 99 G C -0.095 174.853 174.900 0.080 0.000 1.373 99 G CA 0.359 45.473 45.100 0.022 0.000 0.838 99 G HN 0.627 nan 8.290 nan 0.000 0.588 100 Q N -0.152 119.688 119.800 0.067 0.000 2.062 100 Q HA -0.132 4.208 4.340 0.000 0.000 0.209 100 Q C 2.825 178.917 176.000 0.155 0.000 0.996 100 Q CA 3.647 59.520 55.803 0.117 0.000 0.859 100 Q CB -0.749 28.038 28.738 0.081 0.000 0.920 100 Q HN 0.888 nan 8.270 nan 0.000 0.415 101 T N -0.403 114.217 114.554 0.109 0.000 2.622 101 T HA -0.133 4.217 4.350 0.000 0.000 0.266 101 T C 1.793 176.556 174.700 0.105 0.000 1.047 101 T CA 1.710 63.867 62.100 0.096 0.000 1.159 101 T CB -0.538 68.372 68.868 0.071 0.000 0.863 101 T HN 0.137 nan 8.240 nan 0.000 0.422 102 V N 0.407 120.389 119.914 0.112 0.000 2.427 102 V HA -0.148 3.972 4.120 0.000 0.000 0.248 102 V C 2.048 178.228 176.094 0.142 0.000 1.051 102 V CA 1.428 63.796 62.300 0.113 0.000 1.048 102 V CB -0.776 31.112 31.823 0.108 0.000 0.666 102 V HN 0.479 nan 8.190 nan 0.000 0.456 103 Y N 0.398 120.731 120.300 0.055 0.000 2.151 103 Y HA -0.223 4.327 4.550 0.000 0.000 0.284 103 Y C 1.997 177.944 175.900 0.079 0.000 1.166 103 Y CA 1.800 59.938 58.100 0.063 0.000 1.163 103 Y CB -0.016 38.472 38.460 0.047 0.000 0.974 103 Y HN 0.188 nan 8.280 nan 0.000 0.511 104 L N -1.977 119.248 121.223 0.002 0.000 2.638 104 L HA 0.239 4.579 4.340 0.000 0.000 0.232 104 L C 2.333 179.201 176.870 -0.005 0.000 1.099 104 L CA 0.553 55.355 54.840 -0.064 0.000 0.883 104 L CB -0.141 41.933 42.059 0.024 0.000 1.136 104 L HN 0.211 nan 8.230 nan 0.000 0.492 105 G N -0.330 108.491 108.800 0.034 0.000 2.492 105 G HA2 0.052 4.012 3.960 0.000 0.000 0.214 105 G HA3 0.052 4.012 3.960 0.000 0.000 0.214 105 G C 0.911 175.841 174.900 0.051 0.000 1.147 105 G CA 0.047 45.173 45.100 0.044 0.000 0.809 105 G HN -0.064 nan 8.290 nan 0.000 0.533 106 M N 0.517 120.153 119.600 0.059 0.000 2.471 106 M HA 0.390 4.870 4.480 0.000 0.000 0.309 106 M C -2.457 173.906 176.300 0.105 0.000 1.186 106 M CA -2.255 53.097 55.300 0.087 0.000 1.008 106 M CB 0.992 33.653 32.600 0.101 0.000 1.551 106 M HN -0.197 nan 8.290 nan 0.000 0.477 107 P HA 0.110 nan 4.420 nan 0.000 0.274 107 P C 0.323 177.785 177.300 0.269 0.000 1.231 107 P CA -0.219 63.012 63.100 0.218 0.000 0.790 107 P CB 0.469 32.344 31.700 0.292 0.000 0.951 108 Y N 2.047 122.402 120.300 0.092 0.000 2.002 108 Y HA -0.346 4.204 4.550 0.000 0.000 0.268 108 Y C 1.809 177.837 175.900 0.213 0.000 1.177 108 Y CA 1.864 60.006 58.100 0.070 0.000 1.111 108 Y CB -1.201 37.206 38.460 -0.089 0.000 0.952 108 Y HN 0.381 nan 8.280 nan 0.000 0.491 109 Y N -0.086 120.351 120.300 0.229 0.000 2.497 109 Y HA -0.056 4.494 4.550 0.000 0.000 0.292 109 Y C 2.530 178.699 175.900 0.449 0.000 1.137 109 Y CA 0.315 58.453 58.100 0.063 0.000 1.285 109 Y CB -0.473 37.827 38.460 -0.266 0.000 0.991 109 Y HN 0.332 nan 8.280 nan 0.000 0.556 110 G N 0.055 109.227 108.800 0.620 0.000 2.408 110 G HA2 -0.206 3.754 3.960 0.000 0.000 0.217 110 G HA3 -0.206 3.754 3.960 0.000 0.000 0.217 110 G C 1.687 176.800 174.900 0.356 0.000 1.150 110 G CA 0.452 45.839 45.100 0.478 0.000 0.776 110 G HN 0.297 nan 8.290 nan 0.000 0.542 111 R N -0.944 119.750 120.500 0.323 0.000 2.090 111 R HA -0.046 4.294 4.340 0.000 0.000 0.228 111 R C 2.354 178.836 176.300 0.303 0.000 1.110 111 R CA 1.087 57.337 56.100 0.249 0.000 0.973 111 R CB -0.320 30.087 30.300 0.178 0.000 0.869 111 R HN 0.444 nan 8.270 nan 0.000 0.440 112 W N 1.009 122.380 121.300 0.118 0.000 2.333 112 W HA -0.184 4.476 4.660 0.000 0.000 0.316 112 W C 2.083 178.765 176.519 0.271 0.000 1.215 112 W CA 0.796 58.250 57.345 0.183 0.000 1.278 112 W CB -0.852 28.772 29.460 0.273 0.000 1.154 112 W HN 0.067 nan 8.180 nan 0.000 0.486 113 L N 0.043 121.609 121.223 0.572 0.000 2.017 113 L HA -0.152 4.188 4.340 0.000 0.000 0.208 113 L C 2.182 179.211 176.870 0.266 0.000 1.073 113 L CA 1.872 56.955 54.840 0.405 0.000 0.745 113 L CB -1.251 41.036 42.059 0.379 0.000 0.894 113 L HN -0.007 nan 8.230 nan 0.000 0.432 114 L N -1.046 120.314 121.223 0.229 0.000 2.079 114 L HA -0.239 4.101 4.340 0.000 0.000 0.210 114 L C 2.263 179.230 176.870 0.163 0.000 1.081 114 L CA 1.851 56.786 54.840 0.157 0.000 0.752 114 L CB -0.929 41.212 42.059 0.137 0.000 0.896 114 L HN 0.313 nan 8.230 nan 0.000 0.433 115 T N -0.559 114.122 114.554 0.211 0.000 2.951 115 T HA -0.042 4.308 4.350 0.000 0.000 0.268 115 T C 1.956 176.818 174.700 0.269 0.000 1.073 115 T CA 0.963 63.204 62.100 0.235 0.000 1.134 115 T CB -0.061 68.948 68.868 0.236 0.000 0.884 115 T HN 0.431 nan 8.240 nan 0.000 0.479 116 A N 1.500 124.483 122.820 0.271 0.000 1.898 116 A HA 0.241 4.561 4.320 0.000 0.000 0.216 116 A C 2.627 180.205 177.584 -0.009 0.000 1.181 116 A CA 1.582 53.691 52.037 0.119 0.000 0.620 116 A CB -0.996 18.129 19.000 0.208 0.000 0.819 116 A HN 0.484 nan 8.150 nan 0.000 0.442 117 A N -0.661 122.195 122.820 0.060 0.000 1.902 117 A HA -0.136 4.184 4.320 0.000 0.000 0.217 117 A C 2.250 179.842 177.584 0.013 0.000 1.181 117 A CA 1.433 53.488 52.037 0.031 0.000 0.623 117 A CB -0.463 18.570 19.000 0.056 0.000 0.818 117 A HN 0.349 nan 8.150 nan 0.000 0.443 118 R N -0.463 120.062 120.500 0.042 0.000 2.083 118 R HA -0.091 4.249 4.340 0.000 0.000 0.237 118 R C 1.996 178.301 176.300 0.009 0.000 1.137 118 R CA 1.275 57.399 56.100 0.040 0.000 0.951 118 R CB -0.803 29.547 30.300 0.083 0.000 0.851 118 R HN 0.547 nan 8.270 nan 0.000 0.434 119 I N 1.514 122.061 120.570 -0.038 0.000 2.286 119 I HA -0.231 3.939 4.170 0.000 0.000 0.248 119 I C 1.969 178.053 176.117 -0.055 0.000 1.115 119 I CA 1.174 62.414 61.300 -0.100 0.000 1.392 119 I CB -0.551 37.162 38.000 -0.479 0.000 1.065 119 I HN 0.133 nan 8.210 nan 0.000 0.418 120 L N -0.488 120.701 121.223 -0.056 0.000 2.046 120 L HA -0.205 4.135 4.340 0.000 0.000 0.208 120 L C 2.568 179.457 176.870 0.031 0.000 1.077 120 L CA 1.003 55.874 54.840 0.052 0.000 0.747 120 L CB -0.887 41.176 42.059 0.006 0.000 0.896 120 L HN 0.039 nan 8.230 nan 0.000 0.432 121 V N -0.528 119.376 119.914 -0.017 0.000 2.323 121 V HA -0.216 3.904 4.120 0.000 0.000 0.244 121 V C 2.114 178.168 176.094 -0.067 0.000 1.041 121 V CA 1.644 63.916 62.300 -0.046 0.000 1.025 121 V CB -0.459 31.336 31.823 -0.046 0.000 0.656 121 V HN 0.387 nan 8.190 nan 0.000 0.451 122 D N 0.306 120.677 120.400 -0.048 0.000 2.144 122 D HA -0.139 4.501 4.640 0.000 0.000 0.199 122 D C 1.902 178.139 176.300 -0.106 0.000 0.984 122 D CA 1.217 55.185 54.000 -0.053 0.000 0.834 122 D CB -0.105 40.689 40.800 -0.011 0.000 0.955 122 D HN 0.401 nan 8.370 nan 0.000 0.465 123 K N 0.342 120.647 120.400 -0.159 0.000 2.410 123 K HA 0.097 4.417 4.320 0.000 0.000 0.200 123 K C -0.019 176.219 176.600 -0.604 0.000 1.023 123 K CA -0.057 56.021 56.287 -0.348 0.000 1.149 123 K CB 0.420 32.717 32.500 -0.337 0.000 0.859 123 K HN 0.058 nan 8.250 nan 0.000 0.514 124 Q N -1.015 118.574 119.800 -0.351 0.000 2.481 124 Q HA -0.217 4.123 4.340 0.000 0.000 0.272 124 Q C 0.085 175.903 176.000 -0.302 0.000 1.157 124 Q CA 0.368 56.000 55.803 -0.285 0.000 0.935 124 Q CB -1.596 26.999 28.738 -0.238 0.000 1.338 124 Q HN 0.306 nan 8.270 nan 0.000 0.494 125 F N -0.586 119.324 119.950 -0.067 0.000 2.456 125 F HA 0.063 4.590 4.527 0.000 0.000 0.298 125 F C 1.377 177.139 175.800 -0.064 0.000 1.104 125 F CA 0.868 58.826 58.000 -0.069 0.000 1.435 125 F CB 0.589 39.535 39.000 -0.090 0.000 1.078 125 F HN 0.165 nan 8.300 nan 0.000 0.546 126 V N -3.215 116.742 119.914 0.072 0.000 3.012 126 V HA 0.641 4.761 4.120 0.000 0.000 0.307 126 V C -0.195 175.881 176.094 -0.030 0.000 1.166 126 V CA -0.886 61.426 62.300 0.020 0.000 0.974 126 V CB 1.163 32.997 31.823 0.018 0.000 1.040 126 V HN 0.039 nan 8.190 nan 0.000 0.428 127 T N 1.044 115.572 114.554 -0.043 0.000 2.882 127 T HA 0.445 4.795 4.350 0.000 0.000 0.287 127 T C 0.906 175.542 174.700 -0.107 0.000 1.014 127 T CA 0.141 62.199 62.100 -0.071 0.000 1.049 127 T CB 1.429 70.260 68.868 -0.062 0.000 1.001 127 T HN 1.098 nan 8.240 nan 0.000 0.525 128 L N 1.617 122.747 121.223 -0.155 0.000 2.131 128 L HA 0.011 4.351 4.340 0.000 0.000 0.210 128 L C 2.518 179.152 176.870 -0.394 0.000 1.092 128 L CA 1.985 56.652 54.840 -0.288 0.000 0.759 128 L CB -1.447 40.422 42.059 -0.317 0.000 0.903 128 L HN 0.962 nan 8.230 nan 0.000 0.435 129 T N -0.621 113.801 114.554 -0.220 0.000 2.746 129 T HA -0.175 4.175 4.350 0.000 0.000 0.267 129 T C 1.690 176.360 174.700 -0.051 0.000 1.039 129 T CA 1.714 63.744 62.100 -0.116 0.000 1.142 129 T CB -0.176 68.663 68.868 -0.048 0.000 0.866 129 T HN 0.475 nan 8.240 nan 0.000 0.444 130 E N 0.414 120.583 120.200 -0.051 0.000 2.110 130 E HA -0.088 4.262 4.350 0.000 0.000 0.193 130 E C 2.101 178.699 176.600 -0.003 0.000 0.988 130 E CA 0.678 57.067 56.400 -0.017 0.000 0.804 130 E CB -0.190 29.500 29.700 -0.016 0.000 0.745 130 E HN 0.223 nan 8.360 nan 0.000 0.458 131 L N 0.529 121.733 121.223 -0.031 0.000 2.027 131 L HA -0.160 4.180 4.340 0.000 0.000 0.206 131 L C 1.926 178.856 176.870 0.099 0.000 1.074 131 L CA 1.964 56.810 54.840 0.009 0.000 0.745 131 L CB -0.544 41.502 42.059 -0.022 0.000 0.898 131 L HN 0.167 nan 8.230 nan 0.000 0.433 132 H N -0.838 118.231 119.070 -0.003 0.000 2.352 132 H HA -0.130 4.426 4.556 0.000 0.000 0.299 132 H C 1.810 177.135 175.328 -0.005 0.000 1.097 132 H CA 1.094 57.139 56.048 -0.005 0.000 1.311 132 H CB 0.116 29.875 29.762 -0.005 0.000 1.377 132 H HN 0.429 nan 8.280 nan 0.000 0.504 133 N N 0.856 119.632 118.700 0.127 0.000 2.120 133 N HA -0.133 4.607 4.740 0.000 0.000 0.188 133 N C 1.918 177.455 175.510 0.044 0.000 1.024 133 N CA 0.926 54.015 53.050 0.065 0.000 0.852 133 N CB -0.199 38.313 38.487 0.042 0.000 1.003 133 N HN 0.210 nan 8.380 nan 0.000 0.424 134 K N 1.251 121.677 120.400 0.042 0.000 2.097 134 K HA 0.027 4.347 4.320 0.000 0.000 0.206 134 K C 1.718 178.334 176.600 0.027 0.000 1.049 134 K CA 0.699 57.003 56.287 0.030 0.000 0.933 134 K CB -0.274 32.242 32.500 0.026 0.000 0.717 134 K HN 0.024 nan 8.250 nan 0.000 0.442 135 I N 0.422 121.013 120.570 0.036 0.000 2.226 135 I HA -0.207 3.963 4.170 0.000 0.000 0.245 135 I C 2.145 178.264 176.117 0.003 0.000 1.100 135 I CA 0.923 62.233 61.300 0.017 0.000 1.374 135 I CB -0.942 37.070 38.000 0.019 0.000 1.057 135 I HN -0.021 nan 8.210 nan 0.000 0.413 136 V N 0.910 120.829 119.914 0.009 0.000 2.343 136 V HA -0.253 3.867 4.120 0.000 0.000 0.247 136 V C 2.443 178.538 176.094 0.003 0.000 1.051 136 V CA 1.662 63.962 62.300 0.000 0.000 1.036 136 V CB -0.648 31.178 31.823 0.005 0.000 0.654 136 V HN 0.422 nan 8.190 nan 0.000 0.451 137 E N -0.799 119.406 120.200 0.010 0.000 2.077 137 E HA -0.276 4.074 4.350 0.000 0.000 0.193 137 E C 2.127 178.733 176.600 0.009 0.000 0.989 137 E CA 1.528 57.934 56.400 0.010 0.000 0.800 137 E CB -0.228 29.480 29.700 0.013 0.000 0.746 137 E HN 0.382 nan 8.360 nan 0.000 0.452 138 M N 0.645 120.251 119.600 0.009 0.000 2.117 138 M HA -0.132 4.348 4.480 0.000 0.000 0.262 138 M C 1.914 178.215 176.300 0.001 0.000 1.065 138 M CA 1.626 56.932 55.300 0.009 0.000 1.114 138 M CB -0.029 32.575 32.600 0.006 0.000 1.361 138 M HN -0.109 nan 8.290 nan 0.000 0.408 139 R N -0.522 119.973 120.500 -0.008 0.000 2.073 139 R HA -0.145 4.195 4.340 0.000 0.000 0.234 139 R C 2.099 178.395 176.300 -0.006 0.000 1.134 139 R CA 1.808 57.900 56.100 -0.013 0.000 0.952 139 R CB -0.476 29.812 30.300 -0.020 0.000 0.850 139 R HN 0.532 nan 8.270 nan 0.000 0.433 140 E N 0.111 120.309 120.200 -0.002 0.000 2.110 140 E HA -0.206 4.144 4.350 0.000 0.000 0.193 140 E C 2.093 178.696 176.600 0.004 0.000 0.988 140 E CA 0.739 57.139 56.400 0.000 0.000 0.804 140 E CB -0.098 29.603 29.700 0.002 0.000 0.745 140 E HN 0.235 nan 8.360 nan 0.000 0.458 141 R N 0.912 121.417 120.500 0.008 0.000 2.083 141 R HA -0.157 4.183 4.340 0.000 0.000 0.237 141 R C 2.311 178.620 176.300 0.015 0.000 1.137 141 R CA 1.324 57.432 56.100 0.013 0.000 0.951 141 R CB -0.217 30.095 30.300 0.019 0.000 0.851 141 R HN 0.035 nan 8.270 nan 0.000 0.434 142 V N 0.896 120.818 119.914 0.014 0.000 2.295 142 V HA -0.249 3.871 4.120 0.000 0.000 0.246 142 V C 2.452 178.552 176.094 0.010 0.000 1.049 142 V CA 2.045 64.353 62.300 0.015 0.000 1.024 142 V CB -0.752 31.075 31.823 0.007 0.000 0.648 142 V HN 0.558 nan 8.190 nan 0.000 0.447 143 A N 0.434 123.257 122.820 0.004 0.000 2.015 143 A HA -0.165 4.155 4.320 0.000 0.000 0.219 143 A C 2.452 180.038 177.584 0.004 0.000 1.163 143 A CA 1.912 53.950 52.037 0.002 0.000 0.646 143 A CB -0.609 18.390 19.000 -0.002 0.000 0.806 143 A HN 0.695 nan 8.150 nan 0.000 0.448 144 S N -1.809 113.895 115.700 0.006 0.000 2.522 144 S HA 0.316 4.786 4.470 0.000 0.000 0.227 144 S C 1.485 176.090 174.600 0.008 0.000 0.986 144 S CA 1.219 59.423 58.200 0.006 0.000 0.929 144 S CB -0.364 62.840 63.200 0.006 0.000 0.769 144 S HN 1.918 nan 8.310 nan 0.000 0.529 145 G N 0.842 109.647 108.800 0.010 0.000 2.157 145 G HA2 -0.310 3.650 3.960 0.000 0.000 0.239 145 G HA3 -0.310 3.650 3.960 0.000 0.000 0.239 145 G C 0.527 175.435 174.900 0.013 0.000 0.982 145 G CA 0.387 45.494 45.100 0.011 0.000 0.650 145 G HN 0.566 nan 8.290 nan 0.000 0.527 146 Q N 0.164 119.972 119.800 0.014 0.000 2.435 146 Q HA 0.393 4.733 4.340 0.000 0.000 0.207 146 Q C 1.553 177.564 176.000 0.019 0.000 0.956 146 Q CA 1.497 57.308 55.803 0.014 0.000 0.917 146 Q CB -0.177 28.569 28.738 0.014 0.000 0.997 146 Q HN 1.980 nan 8.270 nan 0.000 0.497 147 G N 0.385 109.200 108.800 0.025 0.000 2.757 147 G HA2 -0.217 3.743 3.960 0.000 0.000 0.638 147 G HA3 -0.217 3.743 3.960 0.000 0.000 0.638 147 G C -1.314 173.615 174.900 0.048 0.000 1.344 147 G CA -0.263 44.858 45.100 0.034 0.000 0.855 147 G HN 0.303 nan 8.290 nan 0.000 0.537 148 L N 1.317 122.583 121.223 0.072 0.000 2.563 148 L HA 0.649 4.989 4.340 0.000 0.000 0.259 148 L C 1.168 178.113 176.870 0.125 0.000 1.034 148 L CA 1.683 56.591 54.840 0.114 0.000 0.899 148 L CB 0.835 42.986 42.059 0.152 0.000 1.159 148 L HN 2.846 nan 8.230 nan 0.000 0.456 149 G N 3.400 112.231 108.800 0.051 0.000 2.661 149 G HA2 -0.372 3.588 3.960 0.000 0.000 0.327 149 G HA3 -0.372 3.588 3.960 0.000 0.000 0.327 149 G C 0.542 175.372 174.900 -0.116 0.000 1.320 149 G CA 0.762 45.837 45.100 -0.042 0.000 0.997 149 G HN 0.908 nan 8.290 nan 0.000 0.543 150 E N 0.078 120.089 120.200 -0.314 0.000 2.437 150 E HA 0.274 4.624 4.350 0.000 0.000 0.189 150 E C 1.484 177.927 176.600 -0.263 0.000 1.054 150 E CA 0.491 56.721 56.400 -0.283 0.000 0.874 150 E CB -0.026 29.489 29.700 -0.309 0.000 1.011 150 E HN 0.750 nan 8.360 nan 0.000 0.474 151 Y N 0.548 120.871 120.300 0.038 0.000 2.389 151 Y HA 0.222 4.772 4.550 0.000 0.000 0.292 151 Y C 0.739 176.657 175.900 0.030 0.000 1.117 151 Y CA -0.398 57.728 58.100 0.044 0.000 1.195 151 Y CB 0.739 39.228 38.460 0.048 0.000 1.076 151 Y HN 0.067 nan 8.280 nan 0.000 0.548 152 L N 2.111 123.433 121.223 0.164 0.000 2.528 152 L HA 0.520 4.860 4.340 0.000 0.000 0.267 152 L C -3.011 173.893 176.870 0.057 0.000 0.961 152 L CA -2.339 52.560 54.840 0.098 0.000 0.866 152 L CB 1.673 43.789 42.059 0.094 0.000 1.248 152 L HN -0.282 nan 8.230 nan 0.000 0.404 153 P HA 0.320 nan 4.420 nan 0.000 0.274 153 P C -2.648 174.665 177.300 0.022 0.000 1.231 153 P CA -0.927 62.186 63.100 0.022 0.000 0.790 153 P CB 0.081 31.791 31.700 0.016 0.000 0.951 154 P HA 0.000 nan 4.420 nan 0.000 0.216 154 P CA 0.000 63.109 63.100 0.016 0.000 0.800 154 P CB 0.000 31.707 31.700 0.012 0.000 0.726