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 2az5_1_B DATA FIRST_RESID 10 DATA SEQUENCE DKPVAHVVAN PQAEGQLQWL NRRANALLAN GVELRDNQLV VPSEGLYLIY DATA SEQUENCE SQVLFKGQGc PSTHVLLTHT ISRIAVSYQT KVNLLSAIKS PcQRXXXXXX DATA SEQUENCE XXKPWYEPIY LGGVFQLEKG DRLSAEINRP DYLDFAESGQ VYFGIIAL 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 10 D HA 0.000 nan 4.640 nan 0.000 0.175 10 D C 0.000 176.297 176.300 -0.006 0.000 2.045 10 D CA 0.000 53.996 54.000 -0.006 0.000 0.868 10 D CB 0.000 40.793 40.800 -0.011 0.000 0.688 11 K N 1.628 122.019 120.400 -0.014 0.000 2.350 11 K HA 0.464 4.784 4.320 -0.000 0.000 0.279 11 K C -2.670 173.934 176.600 0.006 0.000 1.027 11 K CA -1.425 54.847 56.287 -0.025 0.000 0.969 11 K CB 1.284 33.752 32.500 -0.052 0.000 0.954 11 K HN 0.271 nan 8.250 nan 0.000 0.474 12 P HA 0.048 nan 4.420 nan 0.000 0.268 12 P C -0.667 176.699 177.300 0.109 0.000 1.204 12 P CA -0.124 63.034 63.100 0.096 0.000 0.768 12 P CB 0.719 32.544 31.700 0.209 0.000 0.842 13 V N 2.007 121.970 119.914 0.083 0.000 3.048 13 V HA 0.833 4.953 4.120 -0.000 0.000 0.303 13 V C -1.596 174.520 176.094 0.036 0.000 1.214 13 V CA -0.639 61.708 62.300 0.077 0.000 0.984 13 V CB 2.084 33.946 31.823 0.065 0.000 1.054 13 V HN 0.706 nan 8.190 nan 0.000 0.430 14 A N 3.637 126.463 122.820 0.009 0.000 2.587 14 A HA 0.904 5.224 4.320 -0.000 0.000 0.293 14 A C -1.586 175.994 177.584 -0.007 0.000 1.087 14 A CA -0.368 51.641 52.037 -0.046 0.000 0.692 14 A CB 1.835 20.725 19.000 -0.183 0.000 1.291 14 A HN 1.652 nan 8.150 nan 0.000 0.407 15 H N -0.325 118.690 119.070 -0.091 0.000 3.224 15 H HA 0.537 5.093 4.556 -0.000 0.000 0.331 15 H C -1.189 174.132 175.328 -0.012 0.000 1.002 15 H CA -0.220 55.801 56.048 -0.044 0.000 1.473 15 H CB 1.382 31.187 29.762 0.071 0.000 1.830 15 H HN 1.072 nan 8.280 nan 0.000 0.485 16 V N 2.989 122.767 119.914 -0.227 0.000 3.046 16 V HA 0.905 5.025 4.120 -0.000 0.000 0.316 16 V C -0.530 175.701 176.094 0.228 0.000 1.104 16 V CA -0.411 61.909 62.300 0.032 0.000 1.006 16 V CB 1.523 33.361 31.823 0.026 0.000 1.058 16 V HN 0.669 nan 8.190 nan 0.000 0.440 17 V N -0.715 119.471 119.914 0.454 0.000 3.078 17 V HA 1.017 5.137 4.120 -0.000 0.000 0.311 17 V C 0.271 176.603 176.094 0.398 0.000 1.138 17 V CA -0.447 62.151 62.300 0.497 0.000 1.007 17 V CB 1.291 33.308 31.823 0.324 0.000 1.045 17 V HN 1.958 nan 8.190 nan 0.000 0.432 18 A N 2.178 125.102 122.820 0.173 0.000 2.407 18 A HA 0.477 4.797 4.320 -0.000 0.000 0.248 18 A C 0.348 177.850 177.584 -0.136 0.000 1.082 18 A CA -0.093 51.855 52.037 -0.148 0.000 0.785 18 A CB -0.071 18.848 19.000 -0.135 0.000 1.020 18 A HN 1.109 nan 8.150 nan 0.000 0.489 19 N N 2.275 120.833 118.700 -0.237 0.000 2.401 19 N HA 0.207 4.946 4.740 -0.000 0.000 0.255 19 N C -1.757 173.349 175.510 -0.673 0.000 1.110 19 N CA -2.161 50.711 53.050 -0.297 0.000 0.949 19 N CB 1.029 39.394 38.487 -0.203 0.000 1.110 19 N HN 0.279 nan 8.380 nan 0.000 0.490 20 P HA -0.045 nan 4.420 nan 0.000 0.237 20 P C 0.208 177.011 177.300 -0.829 0.000 1.178 20 P CA 0.874 63.173 63.100 -1.334 0.000 0.766 20 P CB 0.545 31.886 31.700 -0.598 0.000 0.876 21 Q N -0.756 118.766 119.800 -0.464 0.000 2.282 21 Q HA 0.249 4.589 4.340 -0.000 0.000 0.206 21 Q C 0.759 176.656 176.000 -0.171 0.000 0.878 21 Q CA -0.031 55.629 55.803 -0.238 0.000 0.944 21 Q CB 0.477 29.126 28.738 -0.149 0.000 1.100 21 Q HN 0.144 nan 8.270 nan 0.000 0.509 22 A N 1.481 124.172 122.820 -0.216 0.000 2.478 22 A HA 0.499 4.819 4.320 -0.000 0.000 0.327 22 A C 0.207 177.812 177.584 0.035 0.000 1.431 22 A CA -0.173 51.812 52.037 -0.087 0.000 1.014 22 A CB -0.330 18.612 19.000 -0.097 0.000 1.143 22 A HN 0.216 nan 8.150 nan 0.000 0.532 23 E N 0.841 121.071 120.200 0.051 0.000 2.338 23 E HA 0.461 4.810 4.350 -0.000 0.000 0.272 23 E C 1.207 177.830 176.600 0.039 0.000 1.029 23 E CA -0.066 56.387 56.400 0.089 0.000 0.872 23 E CB 0.411 30.141 29.700 0.050 0.000 1.015 23 E HN 2.368 nan 8.360 nan 0.000 0.417 24 G N 0.985 109.799 108.800 0.023 0.000 2.153 24 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.252 24 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.252 24 G C 0.297 175.191 174.900 -0.011 0.000 0.994 24 G CA 0.985 46.078 45.100 -0.011 0.000 0.698 24 G HN 1.507 nan 8.290 nan 0.000 0.521 25 Q N -1.838 117.962 119.800 0.000 0.000 2.534 25 Q HA 0.727 5.066 4.340 -0.000 0.000 0.290 25 Q C -1.588 174.378 176.000 -0.056 0.000 0.991 25 Q CA -1.373 54.412 55.803 -0.030 0.000 0.783 25 Q CB 1.526 30.243 28.738 -0.035 0.000 1.470 25 Q HN 0.695 nan 8.270 nan 0.000 0.406 26 L N 1.729 122.864 121.223 -0.147 0.000 2.313 26 L HA 0.402 4.742 4.340 -0.000 0.000 0.273 26 L C -1.113 175.471 176.870 -0.476 0.000 1.028 26 L CA 0.111 54.749 54.840 -0.336 0.000 0.871 26 L CB 1.227 43.056 42.059 -0.383 0.000 1.242 26 L HN 0.749 nan 8.230 nan 0.000 0.434 27 Q N 4.057 123.602 119.800 -0.425 0.000 2.333 27 Q HA 0.334 4.674 4.340 -0.000 0.000 0.265 27 Q C -1.539 174.257 176.000 -0.339 0.000 0.989 27 Q CA -0.594 55.025 55.803 -0.306 0.000 0.842 27 Q CB 0.912 29.568 28.738 -0.137 0.000 1.262 27 Q HN 0.683 nan 8.270 nan 0.000 0.451 28 W N 4.153 125.485 121.300 0.053 0.000 2.251 28 W HA 0.484 5.143 4.660 -0.000 0.000 0.329 28 W C -0.468 176.077 176.519 0.042 0.000 1.234 28 W CA -0.548 56.839 57.345 0.069 0.000 1.228 28 W CB 0.756 30.291 29.460 0.126 0.000 1.135 28 W HN 0.397 nan 8.180 nan 0.000 0.576 29 L N 3.137 124.544 121.223 0.307 0.000 2.408 29 L HA 0.314 4.654 4.340 -0.000 0.000 0.268 29 L C 0.780 177.745 176.870 0.159 0.000 0.986 29 L CA -0.868 54.075 54.840 0.171 0.000 0.820 29 L CB 1.822 43.940 42.059 0.099 0.000 1.303 29 L HN 0.603 nan 8.230 nan 0.000 0.411 30 N N 1.268 120.032 118.700 0.107 0.000 2.368 30 N HA -0.021 4.719 4.740 -0.000 0.000 0.178 30 N C 0.786 176.335 175.510 0.066 0.000 1.076 30 N CA 0.029 53.128 53.050 0.082 0.000 0.889 30 N CB 0.336 38.855 38.487 0.054 0.000 1.040 30 N HN 0.534 nan 8.380 nan 0.000 0.463 31 R N 0.747 121.280 120.500 0.056 0.000 3.732 31 R HA 0.252 4.592 4.340 -0.000 0.000 0.258 31 R C -0.194 176.128 176.300 0.037 0.000 1.661 31 R CA -0.034 56.089 56.100 0.039 0.000 1.424 31 R CB 0.126 30.443 30.300 0.028 0.000 1.308 31 R HN 0.117 nan 8.270 nan 0.000 0.634 32 R N -0.229 120.301 120.500 0.050 0.000 2.803 32 R HA 0.422 4.762 4.340 -0.000 0.000 0.276 32 R C -0.667 175.661 176.300 0.046 0.000 0.978 32 R CA -0.824 55.303 56.100 0.046 0.000 0.939 32 R CB 1.909 32.245 30.300 0.059 0.000 1.179 32 R HN 0.157 nan 8.270 nan 0.000 0.472 33 A N 2.504 125.344 122.820 0.034 0.000 2.548 33 A HA 0.040 4.360 4.320 -0.000 0.000 0.247 33 A C 0.269 177.875 177.584 0.036 0.000 1.067 33 A CA 0.217 52.271 52.037 0.028 0.000 0.757 33 A CB -0.125 18.886 19.000 0.019 0.000 0.996 33 A HN 0.978 nan 8.150 nan 0.000 0.504 34 N N -1.246 117.471 118.700 0.028 0.000 2.829 34 N HA -0.179 4.561 4.740 -0.000 0.000 0.250 34 N C 0.025 175.579 175.510 0.073 0.000 1.090 34 N CA 1.086 54.148 53.050 0.019 0.000 0.781 34 N CB -1.704 36.782 38.487 -0.001 0.000 1.124 34 N HN 1.245 nan 8.380 nan 0.000 0.559 35 A N 0.117 122.999 122.820 0.104 0.000 2.330 35 A HA 0.867 5.187 4.320 -0.000 0.000 0.329 35 A C -0.444 177.204 177.584 0.107 0.000 1.135 35 A CA -0.550 51.589 52.037 0.170 0.000 0.817 35 A CB 1.743 20.839 19.000 0.161 0.000 1.269 35 A HN 0.223 nan 8.150 nan 0.000 0.469 36 L N 0.834 122.126 121.223 0.115 0.000 2.464 36 L HA 0.713 5.053 4.340 -0.000 0.000 0.266 36 L C -1.789 175.106 176.870 0.041 0.000 0.965 36 L CA -0.169 54.711 54.840 0.068 0.000 0.833 36 L CB 1.698 43.798 42.059 0.068 0.000 1.296 36 L HN 0.597 nan 8.230 nan 0.000 0.405 37 L N 5.058 126.295 121.223 0.023 0.000 2.404 37 L HA 0.944 5.283 4.340 -0.000 0.000 0.272 37 L C -0.552 176.325 176.870 0.012 0.000 0.980 37 L CA -0.481 54.363 54.840 0.006 0.000 0.836 37 L CB 1.758 43.816 42.059 -0.002 0.000 1.238 37 L HN 0.816 nan 8.230 nan 0.000 0.408 38 A N 2.297 125.126 122.820 0.014 0.000 2.498 38 A HA 0.692 5.012 4.320 -0.000 0.000 0.298 38 A C -0.078 177.519 177.584 0.021 0.000 1.075 38 A CA -0.575 51.472 52.037 0.017 0.000 0.714 38 A CB 1.205 20.216 19.000 0.018 0.000 1.299 38 A HN 0.770 nan 8.150 nan 0.000 0.407 39 N N 0.078 118.789 118.700 0.019 0.000 2.735 39 N HA -0.214 4.526 4.740 -0.000 0.000 0.248 39 N C 0.901 176.429 175.510 0.029 0.000 1.083 39 N CA 2.553 55.616 53.050 0.022 0.000 0.703 39 N CB -1.337 37.163 38.487 0.023 0.000 1.005 39 N HN 2.268 nan 8.380 nan 0.000 0.550 40 G N -2.847 105.966 108.800 0.022 0.000 2.238 40 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.217 40 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.217 40 G C -0.015 174.892 174.900 0.012 0.000 0.996 40 G CA -0.017 45.095 45.100 0.020 0.000 0.632 40 G HN 0.474 nan 8.290 nan 0.000 0.503 41 V N 1.648 121.568 119.914 0.009 0.000 2.655 41 V HA 0.456 4.575 4.120 -0.000 0.000 0.300 41 V C 0.573 176.650 176.094 -0.029 0.000 1.044 41 V CA 0.511 62.797 62.300 -0.024 0.000 1.095 41 V CB 1.222 33.019 31.823 -0.043 0.000 0.952 41 V HN 0.467 nan 8.190 nan 0.000 0.485 42 E N 2.826 123.003 120.200 -0.039 0.000 2.320 42 E HA 0.689 5.039 4.350 -0.000 0.000 0.264 42 E C -1.238 175.342 176.600 -0.034 0.000 0.923 42 E CA -1.040 55.346 56.400 -0.024 0.000 0.796 42 E CB 2.515 32.207 29.700 -0.012 0.000 1.262 42 E HN 0.477 nan 8.360 nan 0.000 0.428 43 L N 1.703 122.920 121.223 -0.009 0.000 2.349 43 L HA 0.533 4.872 4.340 -0.000 0.000 0.278 43 L C -1.220 175.669 176.870 0.032 0.000 0.996 43 L CA -0.133 54.713 54.840 0.010 0.000 0.825 43 L CB 1.067 43.144 42.059 0.031 0.000 1.243 43 L HN 0.513 nan 8.230 nan 0.000 0.412 44 R N 3.741 124.265 120.500 0.039 0.000 2.548 44 R HA 0.381 4.720 4.340 -0.000 0.000 0.280 44 R C -1.066 175.266 176.300 0.053 0.000 1.061 44 R CA -0.331 55.793 56.100 0.040 0.000 0.915 44 R CB 1.154 31.468 30.300 0.023 0.000 1.210 44 R HN 0.763 nan 8.270 nan 0.000 0.442 45 D N 2.984 123.417 120.400 0.055 0.000 2.751 45 D HA -0.235 4.405 4.640 -0.000 0.000 0.233 45 D C -0.259 176.097 176.300 0.094 0.000 1.149 45 D CA 1.665 55.702 54.000 0.060 0.000 0.682 45 D CB -0.909 39.918 40.800 0.046 0.000 1.068 45 D HN 0.870 nan 8.370 nan 0.000 0.429 46 N N -0.937 117.840 118.700 0.128 0.000 2.850 46 N HA -0.238 4.502 4.740 -0.000 0.000 0.249 46 N C -0.828 174.846 175.510 0.274 0.000 1.060 46 N CA 1.590 54.774 53.050 0.224 0.000 0.825 46 N CB -0.575 38.029 38.487 0.196 0.000 1.132 46 N HN 0.631 nan 8.380 nan 0.000 0.564 47 Q N -0.122 119.777 119.800 0.165 0.000 2.394 47 Q HA 0.588 4.928 4.340 -0.000 0.000 0.273 47 Q C -0.414 175.617 176.000 0.051 0.000 1.089 47 Q CA -0.811 55.072 55.803 0.134 0.000 0.812 47 Q CB 1.784 30.574 28.738 0.085 0.000 1.353 47 Q HN 0.196 nan 8.270 nan 0.000 0.438 48 L N 1.768 122.985 121.223 -0.010 0.000 2.331 48 L HA 0.382 4.721 4.340 -0.000 0.000 0.278 48 L C -0.641 176.162 176.870 -0.112 0.000 1.106 48 L CA -0.690 54.063 54.840 -0.146 0.000 0.824 48 L CB 0.733 42.559 42.059 -0.387 0.000 1.142 48 L HN 0.291 nan 8.230 nan 0.000 0.443 49 V N 4.241 124.095 119.914 -0.101 0.000 2.384 49 V HA 0.232 4.352 4.120 -0.000 0.000 0.287 49 V C 0.113 176.140 176.094 -0.111 0.000 1.020 49 V CA -0.765 61.485 62.300 -0.084 0.000 0.850 49 V CB 1.869 33.667 31.823 -0.042 0.000 0.987 49 V HN 0.534 nan 8.190 nan 0.000 0.436 50 V N 6.308 126.132 119.914 -0.150 0.000 2.530 50 V HA 0.454 4.574 4.120 -0.000 0.000 0.282 50 V C -1.262 174.792 176.094 -0.066 0.000 1.048 50 V CA -0.919 61.268 62.300 -0.188 0.000 0.997 50 V CB 1.504 33.069 31.823 -0.430 0.000 0.987 50 V HN 0.735 nan 8.190 nan 0.000 0.477 51 P HA 0.112 nan 4.420 nan 0.000 0.230 51 P C 0.209 177.541 177.300 0.053 0.000 1.168 51 P CA 0.710 63.827 63.100 0.028 0.000 0.793 51 P CB 0.381 32.107 31.700 0.043 0.000 0.851 52 S N -1.799 113.963 115.700 0.104 0.000 2.537 52 S HA 0.314 4.784 4.470 -0.000 0.000 0.270 52 S C -0.691 174.016 174.600 0.177 0.000 1.142 52 S CA -0.941 57.326 58.200 0.113 0.000 0.870 52 S CB 1.693 64.951 63.200 0.096 0.000 1.112 52 S HN -0.052 nan 8.310 nan 0.000 0.466 53 E N 0.251 120.524 120.200 0.122 0.000 2.481 53 E HA 0.425 4.774 4.350 -0.000 0.000 0.263 53 E C 0.442 177.146 176.600 0.174 0.000 0.992 53 E CA 0.977 57.458 56.400 0.134 0.000 0.938 53 E CB 0.027 29.772 29.700 0.075 0.000 0.933 53 E HN 1.050 nan 8.360 nan 0.000 0.453 54 G N 2.304 111.240 108.800 0.227 0.000 2.315 54 G HA2 0.251 4.210 3.960 -0.000 0.000 0.294 54 G HA3 0.251 4.210 3.960 -0.000 0.000 0.294 54 G C -2.032 172.949 174.900 0.136 0.000 1.300 54 G CA -0.960 44.200 45.100 0.100 0.000 0.843 54 G HN 0.502 nan 8.290 nan 0.000 0.527 55 L N 0.238 121.433 121.223 -0.046 0.000 2.275 55 L HA 0.826 5.166 4.340 -0.000 0.000 0.288 55 L C -1.407 175.401 176.870 -0.104 0.000 1.046 55 L CA -0.835 54.014 54.840 0.015 0.000 0.805 55 L CB 0.767 42.814 42.059 -0.019 0.000 1.193 55 L HN 0.497 nan 8.230 nan 0.000 0.426 56 Y N 4.908 125.251 120.300 0.071 0.000 2.361 56 Y HA 0.409 4.958 4.550 -0.000 0.000 0.337 56 Y C -0.303 175.672 175.900 0.124 0.000 0.965 56 Y CA -0.664 57.488 58.100 0.087 0.000 1.091 56 Y CB 1.875 40.387 38.460 0.087 0.000 1.182 56 Y HN 0.448 nan 8.280 nan 0.000 0.450 57 L N 5.605 126.968 121.223 0.233 0.000 2.360 57 L HA 0.461 4.800 4.340 -0.000 0.000 0.276 57 L C -1.000 176.071 176.870 0.335 0.000 1.121 57 L CA 0.082 55.065 54.840 0.239 0.000 0.845 57 L CB 0.058 42.228 42.059 0.184 0.000 1.143 57 L HN 0.606 nan 8.230 nan 0.000 0.452 58 I N 5.726 126.518 120.570 0.370 0.000 2.509 58 I HA 0.424 4.593 4.170 -0.000 0.000 0.293 58 I C -1.116 175.221 176.117 0.366 0.000 1.020 58 I CA -0.755 60.725 61.300 0.300 0.000 1.088 58 I CB 1.780 39.952 38.000 0.288 0.000 1.267 58 I HN 0.531 nan 8.210 nan 0.000 0.430 59 Y N 3.104 123.562 120.300 0.263 0.000 2.609 59 Y HA 0.824 5.373 4.550 -0.000 0.000 0.336 59 Y C -0.874 175.221 175.900 0.325 0.000 1.129 59 Y CA -1.067 57.199 58.100 0.277 0.000 1.040 59 Y CB 1.493 40.119 38.460 0.277 0.000 1.310 59 Y HN 0.567 nan 8.280 nan 0.000 0.460 60 S N 1.597 117.532 115.700 0.392 0.000 2.570 60 S HA 0.596 5.066 4.470 -0.000 0.000 0.270 60 S C -1.817 172.870 174.600 0.145 0.000 1.149 60 S CA -0.971 57.382 58.200 0.254 0.000 0.837 60 S CB 2.361 65.694 63.200 0.223 0.000 1.124 60 S HN 1.039 nan 8.310 nan 0.000 0.465 61 Q N 0.857 120.462 119.800 -0.326 0.000 2.305 61 Q HA 0.644 4.983 4.340 -0.000 0.000 0.271 61 Q C -1.626 174.073 176.000 -0.501 0.000 1.046 61 Q CA -0.952 54.544 55.803 -0.510 0.000 0.798 61 Q CB 2.143 30.366 28.738 -0.859 0.000 1.286 61 Q HN 1.022 nan 8.270 nan 0.000 0.435 62 V N 1.665 121.284 119.914 -0.492 0.000 2.540 62 V HA 0.648 4.768 4.120 -0.000 0.000 0.302 62 V C -1.156 174.643 176.094 -0.493 0.000 1.035 62 V CA -1.020 60.937 62.300 -0.573 0.000 0.873 62 V CB 1.538 32.825 31.823 -0.894 0.000 0.992 62 V HN 0.735 nan 8.190 nan 0.000 0.428 63 L N 5.498 126.470 121.223 -0.419 0.000 2.262 63 L HA 0.693 5.032 4.340 -0.000 0.000 0.288 63 L C -0.841 175.853 176.870 -0.293 0.000 1.035 63 L CA -0.028 54.677 54.840 -0.226 0.000 0.820 63 L CB 0.440 42.464 42.059 -0.059 0.000 1.204 63 L HN 0.647 nan 8.230 nan 0.000 0.424 64 F N 4.502 124.454 119.950 0.002 0.000 2.397 64 F HA 0.569 5.096 4.527 -0.000 0.000 0.331 64 F C 0.353 176.074 175.800 -0.132 0.000 1.090 64 F CA -0.363 57.640 58.000 0.005 0.000 1.065 64 F CB 1.267 40.370 39.000 0.170 0.000 1.184 64 F HN 0.347 nan 8.300 nan 0.000 0.499 65 K N 1.456 121.704 120.400 -0.253 0.000 2.535 65 K HA 0.670 4.990 4.320 -0.000 0.000 0.250 65 K C -0.944 174.957 176.600 -1.165 0.000 0.948 65 K CA -0.516 55.230 56.287 -0.902 0.000 0.796 65 K CB 1.852 33.878 32.500 -0.791 0.000 1.216 65 K HN 0.858 nan 8.250 nan 0.000 0.432 66 G N 2.073 109.491 108.800 -2.303 0.000 2.569 66 G HA2 0.330 4.290 3.960 -0.000 0.000 0.300 66 G HA3 0.330 4.290 3.960 -0.000 0.000 0.300 66 G C -1.319 172.970 174.900 -1.019 0.000 1.269 66 G CA -0.507 43.705 45.100 -1.481 0.000 0.959 66 G HN 0.537 nan 8.290 nan 0.000 0.478 67 Q N 0.402 119.985 119.800 -0.362 0.000 2.509 67 Q HA 0.500 4.840 4.340 -0.000 0.000 0.230 67 Q C 0.541 176.537 176.000 -0.007 0.000 1.089 67 Q CA 0.433 56.126 55.803 -0.183 0.000 0.901 67 Q CB 1.092 29.765 28.738 -0.109 0.000 1.208 67 Q HN 1.310 nan 8.270 nan 0.000 0.529 68 G N 0.706 109.544 108.800 0.063 0.000 2.814 68 G HA2 -0.237 3.722 3.960 -0.000 0.000 0.677 68 G HA3 -0.237 3.722 3.960 -0.000 0.000 0.677 68 G C -0.577 174.493 174.900 0.282 0.000 1.429 68 G CA -0.900 44.300 45.100 0.168 0.000 0.868 68 G HN 0.615 nan 8.290 nan 0.000 0.553 69 c N 2.753 121.453 118.600 0.168 0.000 2.317 69 c HA 0.516 5.085 4.570 -0.000 0.000 0.306 69 c C 0.109 174.231 174.090 0.052 0.000 1.087 69 c CA -0.204 56.181 56.329 0.093 0.000 1.529 69 c CB 0.620 43.120 42.510 -0.017 0.000 1.880 69 c HN 0.750 nan 8.230 nan 0.000 0.417 70 P HA -0.028 nan 4.420 nan 0.000 0.223 70 P C 0.393 177.702 177.300 0.016 0.000 1.151 70 P CA 1.158 64.289 63.100 0.052 0.000 0.787 70 P CB 0.534 32.282 31.700 0.080 0.000 0.788 71 S N -1.409 114.284 115.700 -0.011 0.000 2.550 71 S HA 0.341 4.810 4.470 -0.000 0.000 0.270 71 S C 0.623 175.114 174.600 -0.181 0.000 1.145 71 S CA -0.108 58.045 58.200 -0.079 0.000 0.852 71 S CB 1.059 64.263 63.200 0.007 0.000 1.119 71 S HN 0.062 nan 8.310 nan 0.000 0.465 72 T N 0.383 114.725 114.554 -0.354 0.000 3.148 72 T HA 0.140 4.490 4.350 -0.000 0.000 0.253 72 T C 0.836 175.318 174.700 -0.364 0.000 1.134 72 T CA 0.556 62.431 62.100 -0.375 0.000 1.051 72 T CB -0.490 68.142 68.868 -0.393 0.000 0.959 72 T HN 0.716 nan 8.240 nan 0.000 0.525 73 H N 0.695 119.725 119.070 -0.068 0.000 2.539 73 H HA 0.346 4.901 4.556 -0.000 0.000 0.269 73 H C 0.691 175.975 175.328 -0.074 0.000 0.980 73 H CA -0.455 55.556 56.048 -0.062 0.000 1.152 73 H CB -0.287 29.453 29.762 -0.036 0.000 1.407 73 H HN 0.276 nan 8.280 nan 0.000 0.564 74 V N 2.379 122.275 119.914 -0.030 0.000 2.644 74 V HA -0.106 4.014 4.120 -0.000 0.000 0.305 74 V C 0.532 176.542 176.094 -0.140 0.000 1.053 74 V CA 0.567 62.823 62.300 -0.073 0.000 1.186 74 V CB 0.493 32.199 31.823 -0.196 0.000 0.895 74 V HN 0.187 nan 8.190 nan 0.000 0.490 75 L N 6.148 127.306 121.223 -0.108 0.000 2.439 75 L HA 0.599 4.939 4.340 -0.000 0.000 0.270 75 L C -1.017 175.746 176.870 -0.179 0.000 0.972 75 L CA -0.419 54.341 54.840 -0.134 0.000 0.836 75 L CB 1.574 43.595 42.059 -0.064 0.000 1.255 75 L HN 0.533 nan 8.230 nan 0.000 0.404 76 L N 3.893 124.943 121.223 -0.288 0.000 2.322 76 L HA 0.690 5.029 4.340 -0.000 0.000 0.281 76 L C -0.070 176.655 176.870 -0.242 0.000 1.014 76 L CA -0.486 54.082 54.840 -0.453 0.000 0.815 76 L CB 1.996 43.490 42.059 -0.942 0.000 1.247 76 L HN 0.574 nan 8.230 nan 0.000 0.421 77 T N -1.864 112.630 114.554 -0.099 0.000 2.887 77 T HA 0.489 4.839 4.350 -0.000 0.000 0.288 77 T C -0.963 173.887 174.700 0.249 0.000 1.021 77 T CA -0.716 61.418 62.100 0.056 0.000 1.000 77 T CB 1.927 70.823 68.868 0.047 0.000 1.034 77 T HN 0.699 nan 8.240 nan 0.000 0.467 78 H N 1.044 120.182 119.070 0.115 0.000 2.759 78 H HA 0.578 5.134 4.556 -0.000 0.000 0.354 78 H C -1.154 174.206 175.328 0.053 0.000 1.074 78 H CA -0.768 55.355 56.048 0.126 0.000 1.226 78 H CB 2.053 31.919 29.762 0.172 0.000 1.648 78 H HN 1.062 nan 8.280 nan 0.000 0.529 79 T N 2.986 117.417 114.554 -0.205 0.000 2.903 79 T HA 0.544 4.894 4.350 -0.000 0.000 0.299 79 T C -0.639 173.841 174.700 -0.367 0.000 1.093 79 T CA -0.865 61.078 62.100 -0.262 0.000 1.002 79 T CB 1.867 70.677 68.868 -0.098 0.000 1.127 79 T HN 0.408 nan 8.240 nan 0.000 0.488 80 I N 1.797 122.178 120.570 -0.315 0.000 2.436 80 I HA 0.550 4.719 4.170 -0.000 0.000 0.289 80 I C -0.209 175.779 176.117 -0.215 0.000 1.010 80 I CA -0.692 60.430 61.300 -0.297 0.000 1.098 80 I CB 2.183 40.016 38.000 -0.279 0.000 1.266 80 I HN 0.676 nan 8.210 nan 0.000 0.434 81 S N 5.180 120.780 115.700 -0.167 0.000 2.638 81 S HA 0.622 5.092 4.470 -0.000 0.000 0.302 81 S C -0.699 173.833 174.600 -0.113 0.000 1.096 81 S CA -0.790 57.332 58.200 -0.130 0.000 0.953 81 S CB 2.579 65.734 63.200 -0.075 0.000 1.107 81 S HN 0.592 nan 8.310 nan 0.000 0.503 82 R N 1.356 121.790 120.500 -0.110 0.000 2.534 82 R HA 0.653 4.993 4.340 -0.000 0.000 0.301 82 R C -1.718 174.558 176.300 -0.041 0.000 0.961 82 R CA -0.500 55.544 56.100 -0.093 0.000 0.871 82 R CB 0.633 30.850 30.300 -0.139 0.000 1.170 82 R HN 0.661 nan 8.270 nan 0.000 0.446 83 I N 3.693 124.251 120.570 -0.020 0.000 2.410 83 I HA 0.393 4.563 4.170 -0.000 0.000 0.286 83 I C -0.206 175.920 176.117 0.015 0.000 1.009 83 I CA -0.793 60.517 61.300 0.016 0.000 1.111 83 I CB 1.969 39.982 38.000 0.022 0.000 1.262 83 I HN 0.711 nan 8.210 nan 0.000 0.443 84 A N 5.418 128.266 122.820 0.046 0.000 2.306 84 A HA 0.498 4.818 4.320 -0.000 0.000 0.314 84 A C 0.983 178.608 177.584 0.070 0.000 1.164 84 A CA -0.485 51.577 52.037 0.041 0.000 0.822 84 A CB 1.229 20.246 19.000 0.028 0.000 1.130 84 A HN 0.580 nan 8.150 nan 0.000 0.496 85 V N 2.111 122.052 119.914 0.045 0.000 2.332 85 V HA -0.218 3.902 4.120 -0.000 0.000 0.248 85 V C 2.535 178.665 176.094 0.061 0.000 1.055 85 V CA 2.826 65.152 62.300 0.042 0.000 1.038 85 V CB -0.622 31.217 31.823 0.027 0.000 0.651 85 V HN 1.079 nan 8.190 nan 0.000 0.450 86 S N -2.515 113.236 115.700 0.085 0.000 2.593 86 S HA 0.025 4.494 4.470 -0.000 0.000 0.217 86 S C 1.455 176.157 174.600 0.170 0.000 0.966 86 S CA 0.370 58.630 58.200 0.101 0.000 0.914 86 S CB -0.185 63.071 63.200 0.094 0.000 0.776 86 S HN 0.611 nan 8.310 nan 0.000 0.523 87 Y N 0.935 121.234 120.300 -0.001 0.000 2.701 87 Y HA 0.257 4.807 4.550 -0.000 0.000 0.275 87 Y C 1.230 177.128 175.900 -0.003 0.000 1.133 87 Y CA 0.641 58.740 58.100 -0.002 0.000 1.241 87 Y CB 0.361 38.819 38.460 -0.003 0.000 1.389 87 Y HN 0.060 nan 8.280 nan 0.000 0.486 88 Q N 0.027 119.898 119.800 0.118 0.000 2.224 88 Q HA -0.235 4.105 4.340 -0.000 0.000 0.189 88 Q C 0.605 176.624 176.000 0.032 0.000 0.639 88 Q CA 1.638 57.467 55.803 0.044 0.000 1.436 88 Q CB -2.579 26.158 28.738 -0.002 0.000 1.626 88 Q HN 0.559 nan 8.270 nan 0.000 0.768 89 T N -1.032 113.553 114.554 0.052 0.000 2.884 89 T HA 0.394 4.744 4.350 -0.000 0.000 0.298 89 T C 0.139 174.913 174.700 0.123 0.000 0.998 89 T CA -0.451 61.687 62.100 0.063 0.000 1.124 89 T CB 1.594 70.472 68.868 0.017 0.000 0.931 89 T HN 0.222 nan 8.240 nan 0.000 0.531 90 K N 3.297 123.735 120.400 0.064 0.000 2.316 90 K HA 0.435 4.755 4.320 -0.000 0.000 0.289 90 K C -1.205 175.419 176.600 0.039 0.000 1.070 90 K CA -0.706 55.606 56.287 0.041 0.000 0.928 90 K CB 0.611 33.123 32.500 0.019 0.000 1.039 90 K HN 0.530 nan 8.250 nan 0.000 0.480 91 V N 5.099 125.025 119.914 0.021 0.000 2.448 91 V HA 0.145 4.264 4.120 -0.000 0.000 0.295 91 V C -0.631 175.429 176.094 -0.056 0.000 1.025 91 V CA -1.004 61.295 62.300 -0.000 0.000 0.859 91 V CB 1.477 33.302 31.823 0.003 0.000 0.988 91 V HN 0.930 nan 8.190 nan 0.000 0.431 92 N N 4.686 123.355 118.700 -0.051 0.000 2.483 92 N HA 0.193 4.932 4.740 -0.000 0.000 0.264 92 N C 0.653 176.087 175.510 -0.127 0.000 1.197 92 N CA 0.243 53.243 53.050 -0.083 0.000 0.927 92 N CB 0.889 39.346 38.487 -0.051 0.000 1.065 92 N HN 0.652 nan 8.380 nan 0.000 0.461 93 L N 2.037 123.125 121.223 -0.224 0.000 2.349 93 L HA 0.307 4.647 4.340 -0.000 0.000 0.200 93 L C 0.029 176.810 176.870 -0.148 0.000 1.064 93 L CA 0.376 54.987 54.840 -0.381 0.000 0.821 93 L CB -0.018 41.484 42.059 -0.928 0.000 1.027 93 L HN 0.440 nan 8.230 nan 0.000 0.476 94 L N -0.628 120.521 121.223 -0.124 0.000 2.422 94 L HA 0.504 4.844 4.340 -0.000 0.000 0.264 94 L C -0.810 176.016 176.870 -0.072 0.000 0.984 94 L CA -0.331 54.497 54.840 -0.020 0.000 0.819 94 L CB 2.256 44.330 42.059 0.025 0.000 1.330 94 L HN 0.007 nan 8.230 nan 0.000 0.410 95 S N 1.143 116.827 115.700 -0.026 0.000 2.550 95 S HA 0.968 5.438 4.470 -0.000 0.000 0.270 95 S C -1.164 173.445 174.600 0.015 0.000 1.145 95 S CA -0.525 57.656 58.200 -0.033 0.000 0.852 95 S CB 2.336 65.526 63.200 -0.016 0.000 1.119 95 S HN 0.934 nan 8.310 nan 0.000 0.465 96 A N 1.658 124.500 122.820 0.037 0.000 2.539 96 A HA 0.889 5.209 4.320 -0.000 0.000 0.296 96 A C -1.301 176.319 177.584 0.060 0.000 1.073 96 A CA -0.852 51.224 52.037 0.066 0.000 0.700 96 A CB 1.173 20.239 19.000 0.110 0.000 1.296 96 A HN 0.918 nan 8.150 nan 0.000 0.405 97 I N 0.634 121.223 120.570 0.031 0.000 2.647 97 I HA 0.499 4.669 4.170 -0.000 0.000 0.295 97 I C -0.752 175.346 176.117 -0.032 0.000 1.078 97 I CA -0.763 60.532 61.300 -0.008 0.000 1.048 97 I CB 2.576 40.565 38.000 -0.017 0.000 1.239 97 I HN 0.565 nan 8.210 nan 0.000 0.421 98 K N 2.787 123.131 120.400 -0.093 0.000 2.422 98 K HA 0.516 4.836 4.320 -0.000 0.000 0.251 98 K C -1.161 175.315 176.600 -0.206 0.000 0.933 98 K CA -0.477 55.732 56.287 -0.130 0.000 0.798 98 K CB 2.232 34.652 32.500 -0.134 0.000 1.238 98 K HN 0.394 nan 8.250 nan 0.000 0.428 99 S N 4.137 119.717 115.700 -0.200 0.000 2.528 99 S HA 0.212 4.682 4.470 -0.000 0.000 0.303 99 S C -1.767 172.624 174.600 -0.349 0.000 1.123 99 S CA -1.104 56.944 58.200 -0.255 0.000 1.138 99 S CB 0.855 63.952 63.200 -0.172 0.000 0.984 99 S HN 0.502 nan 8.310 nan 0.000 0.474 100 P HA 0.031 nan 4.420 nan 0.000 0.221 100 P C -0.197 176.697 177.300 -0.677 0.000 1.150 100 P CA 0.452 63.083 63.100 -0.782 0.000 0.800 100 P CB -0.000 30.681 31.700 -1.698 0.000 0.787 101 c N 1.122 119.378 118.600 -0.573 0.000 2.258 101 c HA 0.343 4.913 4.570 -0.000 0.000 0.321 101 c C 1.597 175.533 174.090 -0.258 0.000 1.168 101 c CA -0.235 55.852 56.329 -0.403 0.000 1.531 101 c CB -0.016 42.269 42.510 -0.376 0.000 2.095 101 c HN 0.130 nan 8.230 nan 0.000 0.449 102 Q N 1.084 120.767 119.800 -0.196 0.000 2.389 102 Q HA 0.169 4.509 4.340 -0.000 0.000 0.204 102 Q C 1.407 177.334 176.000 -0.121 0.000 0.944 102 Q CA 0.928 56.645 55.803 -0.142 0.000 0.908 102 Q CB 0.151 28.826 28.738 -0.106 0.000 1.002 102 Q HN 0.868 nan 8.270 nan 0.000 0.493 113 P HA 0.136 nan 4.420 nan 0.000 0.276 113 P C -0.679 176.597 177.300 -0.039 0.000 1.230 113 P CA -0.181 62.835 63.100 -0.140 0.000 0.776 113 P CB 0.280 31.903 31.700 -0.128 0.000 0.888 114 W N 3.024 124.246 121.300 -0.129 0.000 2.578 114 W HA 0.540 5.200 4.660 -0.000 0.000 0.346 114 W C -1.880 174.514 176.519 -0.208 0.000 1.075 114 W CA -1.037 56.258 57.345 -0.083 0.000 1.233 114 W CB 0.237 29.639 29.460 -0.098 0.000 1.358 114 W HN 0.283 nan 8.180 nan 0.000 0.574 115 Y N 0.946 121.438 120.300 0.320 0.000 2.425 115 Y HA 0.282 4.832 4.550 -0.000 0.000 0.344 115 Y C -0.014 176.083 175.900 0.329 0.000 0.969 115 Y CA -0.807 57.438 58.100 0.241 0.000 1.052 115 Y CB 2.247 40.770 38.460 0.106 0.000 1.215 115 Y HN 0.312 nan 8.280 nan 0.000 0.451 116 E N 4.379 124.876 120.200 0.495 0.000 2.502 116 E HA 0.251 4.601 4.350 -0.000 0.000 0.261 116 E C -2.965 173.820 176.600 0.308 0.000 0.974 116 E CA -2.001 54.610 56.400 0.351 0.000 0.795 116 E CB 1.802 31.664 29.700 0.271 0.000 1.385 116 E HN 0.277 nan 8.360 nan 0.000 0.400 117 P HA 0.295 nan 4.420 nan 0.000 0.276 117 P C 0.008 177.268 177.300 -0.067 0.000 1.230 117 P CA -0.144 62.928 63.100 -0.047 0.000 0.776 117 P CB 1.024 32.630 31.700 -0.158 0.000 0.888 118 I N 3.858 124.356 120.570 -0.121 0.000 2.406 118 I HA 0.319 4.489 4.170 -0.000 0.000 0.290 118 I C -0.398 175.664 176.117 -0.092 0.000 0.999 118 I CA -0.868 60.456 61.300 0.040 0.000 1.124 118 I CB 1.160 39.322 38.000 0.271 0.000 1.289 118 I HN 0.286 nan 8.210 nan 0.000 0.441 119 Y N 6.312 126.720 120.300 0.181 0.000 2.364 119 Y HA 0.627 5.177 4.550 -0.000 0.000 0.340 119 Y C -0.306 175.702 175.900 0.179 0.000 0.975 119 Y CA -0.682 57.522 58.100 0.172 0.000 1.089 119 Y CB 1.692 40.238 38.460 0.144 0.000 1.192 119 Y HN 0.289 nan 8.280 nan 0.000 0.454 120 L N 2.639 124.063 121.223 0.335 0.000 2.381 120 L HA 0.954 5.294 4.340 -0.000 0.000 0.268 120 L C -0.057 176.983 176.870 0.284 0.000 0.997 120 L CA -0.834 54.143 54.840 0.228 0.000 0.818 120 L CB 2.438 44.535 42.059 0.063 0.000 1.310 120 L HN 0.835 nan 8.230 nan 0.000 0.416 121 G N 0.712 109.667 108.800 0.258 0.000 2.768 121 G HA2 0.680 4.639 3.960 -0.000 0.000 0.297 121 G HA3 0.680 4.639 3.960 -0.000 0.000 0.297 121 G C -1.230 173.815 174.900 0.241 0.000 1.430 121 G CA -0.075 45.197 45.100 0.286 0.000 1.030 121 G HN 0.898 nan 8.290 nan 0.000 0.553 122 G N -1.404 107.553 108.800 0.263 0.000 2.495 122 G HA2 0.666 4.626 3.960 -0.000 0.000 0.294 122 G HA3 0.666 4.626 3.960 -0.000 0.000 0.294 122 G C -2.023 172.820 174.900 -0.095 0.000 1.397 122 G CA -0.340 44.791 45.100 0.050 0.000 0.790 122 G HN 1.323 nan 8.290 nan 0.000 0.486 123 V N 0.472 120.020 119.914 -0.611 0.000 2.524 123 V HA 0.696 4.816 4.120 -0.000 0.000 0.297 123 V C -1.288 174.424 176.094 -0.636 0.000 1.035 123 V CA -0.486 61.605 62.300 -0.347 0.000 0.867 123 V CB 0.984 32.704 31.823 -0.172 0.000 1.004 123 V HN 0.586 nan 8.190 nan 0.000 0.426 124 F N 1.637 121.644 119.950 0.095 0.000 2.576 124 F HA 0.531 5.058 4.527 -0.000 0.000 0.313 124 F C 0.326 176.189 175.800 0.105 0.000 1.078 124 F CA -0.772 57.275 58.000 0.078 0.000 0.921 124 F CB 2.070 41.106 39.000 0.060 0.000 1.232 124 F HN 0.326 nan 8.300 nan 0.000 0.459 125 Q N 3.235 123.183 119.800 0.246 0.000 2.295 125 Q HA 0.544 4.884 4.340 -0.000 0.000 0.259 125 Q C -1.043 175.058 176.000 0.169 0.000 0.976 125 Q CA -0.130 55.781 55.803 0.180 0.000 0.923 125 Q CB 1.194 29.994 28.738 0.104 0.000 1.185 125 Q HN 0.506 nan 8.270 nan 0.000 0.410 126 L N 1.808 123.144 121.223 0.188 0.000 2.354 126 L HA 0.534 4.873 4.340 -0.000 0.000 0.264 126 L C -0.052 176.868 176.870 0.082 0.000 1.008 126 L CA -0.939 53.952 54.840 0.086 0.000 0.819 126 L CB 1.997 44.032 42.059 -0.041 0.000 1.339 126 L HN 0.517 nan 8.230 nan 0.000 0.420 127 E N 0.946 121.157 120.200 0.018 0.000 2.235 127 E HA 0.260 4.610 4.350 -0.000 0.000 0.265 127 E C -0.972 175.632 176.600 0.008 0.000 0.940 127 E CA -1.032 55.385 56.400 0.027 0.000 0.819 127 E CB 2.381 32.088 29.700 0.012 0.000 1.206 127 E HN 0.341 nan 8.360 nan 0.000 0.409 128 K N 0.059 120.475 120.400 0.026 0.000 2.504 128 K HA -0.049 4.271 4.320 -0.000 0.000 0.278 128 K C 0.834 177.433 176.600 -0.003 0.000 1.025 128 K CA 1.453 57.750 56.287 0.016 0.000 1.093 128 K CB -0.184 32.331 32.500 0.025 0.000 0.873 128 K HN 0.782 nan 8.250 nan 0.000 0.483 129 G N 3.009 111.798 108.800 -0.018 0.000 2.199 129 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.254 129 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.254 129 G C -0.295 174.586 174.900 -0.032 0.000 0.982 129 G CA 0.209 45.297 45.100 -0.019 0.000 0.632 129 G HN 0.748 nan 8.290 nan 0.000 0.529 130 D N 0.566 120.935 120.400 -0.052 0.000 2.449 130 D HA 0.410 5.050 4.640 -0.000 0.000 0.236 130 D C 1.022 177.279 176.300 -0.071 0.000 1.149 130 D CA 0.454 54.417 54.000 -0.062 0.000 0.878 130 D CB 0.359 41.101 40.800 -0.096 0.000 1.198 130 D HN 0.437 nan 8.370 nan 0.000 0.446 131 R N 1.457 121.929 120.500 -0.046 0.000 2.343 131 R HA 0.483 4.822 4.340 -0.000 0.000 0.320 131 R C -0.646 175.640 176.300 -0.024 0.000 0.956 131 R CA -0.637 55.444 56.100 -0.031 0.000 0.836 131 R CB 1.099 31.397 30.300 -0.003 0.000 1.151 131 R HN 0.253 nan 8.270 nan 0.000 0.450 132 L N 1.891 123.109 121.223 -0.008 0.000 2.287 132 L HA 0.443 4.783 4.340 -0.000 0.000 0.287 132 L C -0.177 176.789 176.870 0.159 0.000 1.022 132 L CA -0.458 54.418 54.840 0.060 0.000 0.814 132 L CB 1.913 44.021 42.059 0.082 0.000 1.217 132 L HN 0.544 nan 8.230 nan 0.000 0.420 133 S N 2.025 117.755 115.700 0.050 0.000 2.472 133 S HA 0.772 5.241 4.470 -0.000 0.000 0.303 133 S C -0.285 174.158 174.600 -0.263 0.000 1.099 133 S CA -0.584 57.611 58.200 -0.008 0.000 1.077 133 S CB 1.848 65.052 63.200 0.008 0.000 1.031 133 S HN 0.663 nan 8.310 nan 0.000 0.487 134 A N 3.472 126.049 122.820 -0.406 0.000 2.310 134 A HA 0.705 5.025 4.320 -0.000 0.000 0.304 134 A C -0.486 177.170 177.584 0.119 0.000 1.231 134 A CA -0.679 51.080 52.037 -0.462 0.000 0.799 134 A CB 0.630 18.844 19.000 -1.309 0.000 1.162 134 A HN 0.780 nan 8.150 nan 0.000 0.486 135 E N 1.186 121.465 120.200 0.133 0.000 2.392 135 E HA 0.751 5.100 4.350 -0.000 0.000 0.269 135 E C -0.775 175.985 176.600 0.268 0.000 0.924 135 E CA -0.747 55.757 56.400 0.173 0.000 0.784 135 E CB 2.654 32.409 29.700 0.092 0.000 1.292 135 E HN 0.742 nan 8.360 nan 0.000 0.447 136 I N -1.494 119.186 120.570 0.184 0.000 3.074 136 I HA 0.454 4.623 4.170 -0.000 0.000 0.310 136 I C 0.285 176.502 176.117 0.168 0.000 1.153 136 I CA -1.013 60.432 61.300 0.242 0.000 0.993 136 I CB 1.780 39.933 38.000 0.256 0.000 1.237 136 I HN 0.428 nan 8.210 nan 0.000 0.443 137 N N 1.323 120.125 118.700 0.170 0.000 2.392 137 N HA 0.045 4.785 4.740 -0.000 0.000 0.177 137 N C 0.219 175.792 175.510 0.105 0.000 1.066 137 N CA 0.284 53.394 53.050 0.100 0.000 0.895 137 N CB 0.196 38.718 38.487 0.058 0.000 0.988 137 N HN 0.535 nan 8.380 nan 0.000 0.457 138 R N 1.147 121.760 120.500 0.188 0.000 2.629 138 R HA 0.303 4.643 4.340 -0.000 0.000 0.277 138 R C -1.985 174.446 176.300 0.218 0.000 1.637 138 R CA -1.512 54.701 56.100 0.188 0.000 1.663 138 R CB 1.163 31.620 30.300 0.263 0.000 1.228 138 R HN 0.171 nan 8.270 nan 0.000 0.632 139 P HA -0.152 nan 4.420 nan 0.000 0.225 139 P C 0.520 177.762 177.300 -0.096 0.000 1.148 139 P CA 1.029 64.116 63.100 -0.022 0.000 0.779 139 P CB 0.338 32.016 31.700 -0.036 0.000 0.780 140 D N -0.975 119.355 120.400 -0.118 0.000 2.269 140 D HA -0.196 4.444 4.640 -0.000 0.000 0.208 140 D C 1.391 177.523 176.300 -0.280 0.000 0.963 140 D CA 0.872 54.731 54.000 -0.235 0.000 0.864 140 D CB -1.126 39.487 40.800 -0.310 0.000 0.936 140 D HN 0.299 nan 8.370 nan 0.000 0.505 141 Y N 0.140 120.452 120.300 0.020 0.000 2.466 141 Y HA 0.181 4.731 4.550 -0.000 0.000 0.272 141 Y C 1.213 177.088 175.900 -0.042 0.000 1.169 141 Y CA -0.816 57.310 58.100 0.043 0.000 1.285 141 Y CB 0.570 39.200 38.460 0.283 0.000 1.078 141 Y HN -0.062 nan 8.280 nan 0.000 0.523 142 L N 1.977 123.132 121.223 -0.113 0.000 2.410 142 L HA 0.039 4.379 4.340 -0.000 0.000 0.273 142 L C -0.574 175.949 176.870 -0.578 0.000 1.152 142 L CA 0.764 55.342 54.840 -0.437 0.000 0.855 142 L CB 0.608 42.332 42.059 -0.557 0.000 1.129 142 L HN 0.164 nan 8.230 nan 0.000 0.463 143 D N 5.152 125.279 120.400 -0.454 0.000 2.477 143 D HA 0.190 4.830 4.640 -0.000 0.000 0.239 143 D C -0.036 176.147 176.300 -0.195 0.000 1.102 143 D CA -0.414 53.394 54.000 -0.319 0.000 0.901 143 D CB 0.160 40.889 40.800 -0.119 0.000 1.026 143 D HN 0.294 nan 8.370 nan 0.000 0.515 144 F N 1.522 121.432 119.950 -0.068 0.000 2.850 144 F HA 0.563 5.090 4.527 -0.000 0.000 0.306 144 F C 1.379 177.170 175.800 -0.016 0.000 1.162 144 F CA -1.281 56.692 58.000 -0.044 0.000 1.327 144 F CB -0.977 37.978 39.000 -0.075 0.000 0.953 144 F HN 0.223 nan 8.300 nan 0.000 0.507 145 A N 0.352 123.333 122.820 0.268 0.000 1.883 145 A HA 0.137 4.456 4.320 -0.000 0.000 0.217 145 A C 1.438 179.104 177.584 0.137 0.000 1.186 145 A CA 1.763 53.915 52.037 0.190 0.000 0.624 145 A CB -1.041 18.025 19.000 0.110 0.000 0.822 145 A HN 0.541 nan 8.150 nan 0.000 0.444 146 E N -0.408 119.867 120.200 0.124 0.000 2.222 146 E HA 0.607 4.957 4.350 -0.000 0.000 0.272 146 E C -0.166 176.504 176.600 0.116 0.000 0.982 146 E CA -0.231 56.227 56.400 0.098 0.000 0.842 146 E CB 0.789 30.537 29.700 0.080 0.000 1.144 146 E HN 0.360 nan 8.360 nan 0.000 0.397 147 S N -0.260 115.498 115.700 0.097 0.000 2.579 147 S HA 0.501 4.971 4.470 -0.000 0.000 0.275 147 S C 1.475 176.160 174.600 0.142 0.000 1.345 147 S CA 0.803 59.071 58.200 0.112 0.000 1.031 147 S CB 0.797 64.046 63.200 0.083 0.000 0.892 147 S HN 1.924 nan 8.310 nan 0.000 0.529 148 G N 1.454 110.372 108.800 0.196 0.000 2.175 148 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.244 148 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.244 148 G C 0.523 175.648 174.900 0.375 0.000 0.982 148 G CA 0.446 45.700 45.100 0.256 0.000 0.641 148 G HN 0.665 nan 8.290 nan 0.000 0.527 149 Q N -0.850 119.120 119.800 0.283 0.000 2.376 149 Q HA 0.373 4.713 4.340 -0.000 0.000 0.206 149 Q C 0.415 176.483 176.000 0.114 0.000 0.921 149 Q CA 1.105 57.029 55.803 0.201 0.000 0.911 149 Q CB 1.065 29.875 28.738 0.119 0.000 1.032 149 Q HN 0.472 nan 8.270 nan 0.000 0.510 150 V N 1.408 121.438 119.914 0.194 0.000 2.482 150 V HA 0.399 4.519 4.120 -0.000 0.000 0.295 150 V C -1.182 175.144 176.094 0.386 0.000 1.026 150 V CA -1.007 61.346 62.300 0.089 0.000 0.856 150 V CB 0.621 32.440 31.823 -0.007 0.000 1.001 150 V HN 0.209 nan 8.190 nan 0.000 0.424 151 Y N 3.347 123.863 120.300 0.360 0.000 2.670 151 Y HA 0.893 5.443 4.550 -0.000 0.000 0.334 151 Y C -1.756 174.191 175.900 0.078 0.000 1.185 151 Y CA -2.006 56.260 58.100 0.276 0.000 1.053 151 Y CB 1.792 40.291 38.460 0.065 0.000 1.298 151 Y HN 0.461 nan 8.280 nan 0.000 0.459 152 F N 0.990 120.717 119.950 -0.372 0.000 2.605 152 F HA 0.836 5.362 4.527 -0.000 0.000 0.320 152 F C -0.858 174.487 175.800 -0.759 0.000 1.159 152 F CA -0.954 56.606 58.000 -0.734 0.000 0.999 152 F CB 1.806 39.908 39.000 -1.497 0.000 1.258 152 F HN 1.027 nan 8.300 nan 0.000 0.464 153 G N 5.345 113.504 108.800 -1.067 0.000 2.684 153 G HA2 0.706 4.665 3.960 -0.000 0.000 0.290 153 G HA3 0.706 4.665 3.960 -0.000 0.000 0.290 153 G C -1.934 172.462 174.900 -0.840 0.000 1.425 153 G CA -0.718 43.748 45.100 -1.057 0.000 0.822 153 G HN 1.031 nan 8.290 nan 0.000 0.482 154 I N -2.165 118.207 120.570 -0.330 0.000 2.802 154 I HA 0.816 4.986 4.170 -0.000 0.000 0.298 154 I C -1.556 174.668 176.117 0.179 0.000 1.176 154 I CA -1.491 59.797 61.300 -0.021 0.000 1.025 154 I CB 2.564 40.518 38.000 -0.078 0.000 1.243 154 I HN 0.385 nan 8.210 nan 0.000 0.424 155 I N 4.330 125.057 120.570 0.263 0.000 2.500 155 I HA 0.531 4.701 4.170 -0.000 0.000 0.286 155 I C 0.315 176.468 176.117 0.059 0.000 1.063 155 I CA -0.721 60.682 61.300 0.173 0.000 1.062 155 I CB 1.996 40.085 38.000 0.148 0.000 1.223 155 I HN 0.822 nan 8.210 nan 0.000 0.435 156 A N 7.495 130.241 122.820 -0.123 0.000 2.488 156 A HA 0.593 4.912 4.320 -0.000 0.000 0.249 156 A C -0.118 177.290 177.584 -0.292 0.000 1.083 156 A CA 0.172 51.859 52.037 -0.583 0.000 0.768 156 A CB 0.259 18.887 19.000 -0.620 0.000 1.017 156 A HN 0.709 nan 8.150 nan 0.000 0.496 157 L N 0.000 121.047 121.223 -0.294 0.000 2.949 157 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 157 L CA 0.000 54.750 54.840 -0.150 0.000 0.813 157 L CB 0.000 42.002 42.059 -0.095 0.000 0.961 157 L HN 0.000 nan 8.230 nan 0.000 0.502