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 2xp3_1_A DATA FIRST_RESID 7 DATA SEQUENCE LPPGWEKAMS RSSGRVYYFN HITNASQWER PSXXXXXXXX XXXXEPARVR DATA SEQUENCE CSHLLVKHSQ SRRPSSWRQE KITRTKEEAL ELINGYIQKI KSGEEDFESL DATA SEQUENCE ASQFSDCSSA KARGDLGAFS RGQMQKPFED ASFALRTGEM SGPVFTDSGI DATA SEQUENCE HIILRTE 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.910 176.870 0.067 0.000 1.165 7 L CA 0.000 54.844 54.840 0.006 0.000 0.813 7 L CB 0.000 42.099 42.059 0.067 0.000 0.961 8 P HA 0.140 nan 4.420 nan 0.000 0.269 8 P C -2.634 174.803 177.300 0.229 0.000 1.211 8 P CA -0.823 62.364 63.100 0.145 0.000 0.781 8 P CB -0.582 31.201 31.700 0.139 0.000 0.877 9 P HA 0.070 nan 4.420 nan 0.000 0.260 9 P C 1.009 178.245 177.300 -0.107 0.000 1.185 9 P CA 1.431 64.547 63.100 0.027 0.000 0.763 9 P CB -0.238 31.467 31.700 0.009 0.000 0.776 10 G N 1.261 109.941 108.800 -0.200 0.000 2.194 10 G HA2 -0.210 3.753 3.960 0.004 0.000 0.236 10 G HA3 -0.210 3.753 3.960 0.004 0.000 0.236 10 G C -0.416 174.154 174.900 -0.550 0.000 0.987 10 G CA -0.734 43.997 45.100 -0.615 0.000 0.635 10 G HN 0.405 nan 8.290 nan 0.000 0.520 11 W N 1.535 122.716 121.300 -0.199 0.000 2.365 11 W HA 0.703 5.366 4.660 0.004 0.000 0.316 11 W C 0.332 176.718 176.519 -0.221 0.000 1.164 11 W CA -0.439 56.787 57.345 -0.199 0.000 1.204 11 W CB 0.964 30.357 29.460 -0.111 0.000 1.213 11 W HN -0.035 nan 8.180 nan 0.000 0.539 12 E N 1.993 122.105 120.200 -0.147 0.000 2.356 12 E HA 0.238 4.590 4.350 0.004 0.000 0.275 12 E C -1.188 175.288 176.600 -0.206 0.000 0.904 12 E CA -1.304 54.951 56.400 -0.242 0.000 0.757 12 E CB 2.234 31.644 29.700 -0.483 0.000 1.232 12 E HN 0.295 nan 8.360 nan 0.000 0.442 13 K N 0.748 121.088 120.400 -0.099 0.000 2.350 13 K HA 0.522 4.844 4.320 0.004 0.000 0.279 13 K C -0.457 176.035 176.600 -0.179 0.000 1.027 13 K CA 0.065 56.198 56.287 -0.256 0.000 0.969 13 K CB 0.824 33.224 32.500 -0.167 0.000 0.954 13 K HN 0.548 nan 8.250 nan 0.000 0.474 14 A N 2.851 125.453 122.820 -0.362 0.000 2.530 14 A HA 0.672 4.995 4.320 0.004 0.000 0.288 14 A C -1.568 175.845 177.584 -0.285 0.000 1.172 14 A CA -0.854 51.006 52.037 -0.295 0.000 0.733 14 A CB 1.427 20.147 19.000 -0.466 0.000 1.320 14 A HN 0.647 nan 8.150 nan 0.000 0.419 15 M N 0.926 120.506 119.600 -0.033 0.000 2.336 15 M HA 0.499 4.981 4.480 0.004 0.000 0.342 15 M C 0.289 176.817 176.300 0.380 0.000 1.128 15 M CA -0.036 55.352 55.300 0.146 0.000 1.016 15 M CB 1.661 34.321 32.600 0.099 0.000 1.665 15 M HN 0.741 nan 8.290 nan 0.000 0.445 16 S N 3.042 119.023 115.700 0.470 0.000 2.516 16 S HA 0.167 4.640 4.470 0.004 0.000 0.282 16 S C 0.930 175.658 174.600 0.214 0.000 1.286 16 S CA -0.249 58.172 58.200 0.369 0.000 1.066 16 S CB 0.211 63.691 63.200 0.467 0.000 0.884 16 S HN 0.802 nan 8.310 nan 0.000 0.491 17 R N 3.177 123.759 120.500 0.137 0.000 2.356 17 R HA 0.276 4.618 4.340 0.004 0.000 0.234 17 R C 1.150 177.493 176.300 0.072 0.000 0.929 17 R CA 0.355 56.510 56.100 0.090 0.000 1.084 17 R CB -0.110 30.226 30.300 0.060 0.000 1.105 17 R HN 0.454 nan 8.270 nan 0.000 0.515 18 S N -0.350 115.405 115.700 0.092 0.000 2.510 18 S HA 0.074 4.547 4.470 0.004 0.000 0.230 18 S C 1.323 175.970 174.600 0.079 0.000 1.066 18 S CA 0.640 58.887 58.200 0.078 0.000 0.941 18 S CB 0.461 63.712 63.200 0.086 0.000 0.829 18 S HN 0.490 nan 8.310 nan 0.000 0.530 19 S N -0.044 115.725 115.700 0.114 0.000 2.497 19 S HA 0.352 4.825 4.470 0.004 0.000 0.221 19 S C 1.544 176.190 174.600 0.076 0.000 1.037 19 S CA 0.469 58.712 58.200 0.073 0.000 0.920 19 S CB 0.209 63.436 63.200 0.045 0.000 0.800 19 S HN 0.685 nan 8.310 nan 0.000 0.505 20 G N 2.086 110.959 108.800 0.121 0.000 2.166 20 G HA2 -0.315 3.648 3.960 0.004 0.000 0.260 20 G HA3 -0.315 3.648 3.960 0.004 0.000 0.260 20 G C 0.110 175.088 174.900 0.130 0.000 0.986 20 G CA 0.260 45.428 45.100 0.114 0.000 0.683 20 G HN 0.464 nan 8.290 nan 0.000 0.527 21 R N -0.375 120.230 120.500 0.175 0.000 2.441 21 R HA 0.474 4.817 4.340 0.004 0.000 0.284 21 R C 0.671 177.189 176.300 0.364 0.000 1.070 21 R CA -0.550 55.667 56.100 0.196 0.000 1.047 21 R CB 0.837 31.165 30.300 0.047 0.000 1.016 21 R HN 0.054 nan 8.270 nan 0.000 0.477 22 V N 5.429 125.496 119.914 0.256 0.000 2.655 22 V HA 0.075 4.198 4.120 0.004 0.000 0.300 22 V C -0.349 175.932 176.094 0.310 0.000 1.044 22 V CA 0.530 62.930 62.300 0.167 0.000 1.095 22 V CB 0.305 32.130 31.823 0.004 0.000 0.952 22 V HN 0.722 nan 8.190 nan 0.000 0.485 23 Y N 3.799 124.070 120.300 -0.048 0.000 2.805 23 Y HA 0.796 5.349 4.550 0.005 0.000 0.323 23 Y C -1.579 174.090 175.900 -0.386 0.000 1.279 23 Y CA -1.782 56.254 58.100 -0.107 0.000 1.103 23 Y CB 1.446 39.779 38.460 -0.213 0.000 1.324 23 Y HN 0.414 nan 8.280 nan 0.000 0.498 24 Y N 1.565 121.985 120.300 0.201 0.000 2.409 24 Y HA 0.584 5.137 4.550 0.004 0.000 0.343 24 Y C -0.787 175.428 175.900 0.525 0.000 0.973 24 Y CA -1.274 56.951 58.100 0.209 0.000 1.064 24 Y CB 1.815 40.354 38.460 0.131 0.000 1.207 24 Y HN 0.620 nan 8.280 nan 0.000 0.452 25 F N 0.232 120.425 119.950 0.405 0.000 2.603 25 F HA 0.637 5.167 4.527 0.004 0.000 0.317 25 F C -1.225 174.536 175.800 -0.066 0.000 1.066 25 F CA -1.192 56.945 58.000 0.229 0.000 0.941 25 F CB 1.663 40.760 39.000 0.161 0.000 1.291 25 F HN 0.368 nan 8.300 nan 0.000 0.472 26 N N 0.878 119.331 118.700 -0.412 0.000 2.407 26 N HA 0.162 4.905 4.740 0.004 0.000 0.277 26 N C -0.025 175.325 175.510 -0.266 0.000 0.995 26 N CA -0.385 52.177 53.050 -0.813 0.000 0.903 26 N CB 1.019 38.618 38.487 -1.479 0.000 1.218 26 N HN 1.038 nan 8.380 nan 0.000 0.487 27 H N 2.715 121.690 119.070 -0.157 0.000 2.548 27 H HA 0.258 4.816 4.556 0.004 0.000 0.268 27 H C 1.189 176.511 175.328 -0.010 0.000 0.975 27 H CA 0.662 56.739 56.048 0.048 0.000 1.195 27 H CB 0.245 30.080 29.762 0.123 0.000 1.397 27 H HN 0.495 nan 8.280 nan 0.000 0.572 28 I N 0.611 120.983 120.570 -0.330 0.000 2.494 28 I HA -0.077 4.095 4.170 0.004 0.000 0.250 28 I C 2.003 178.053 176.117 -0.112 0.000 1.112 28 I CA 1.382 62.576 61.300 -0.177 0.000 1.438 28 I CB 0.040 37.891 38.000 -0.248 0.000 1.111 28 I HN 0.505 nan 8.210 nan 0.000 0.431 29 T N -3.684 110.757 114.554 -0.189 0.000 3.022 29 T HA 0.194 4.546 4.350 0.004 0.000 0.250 29 T C 0.759 175.422 174.700 -0.061 0.000 1.060 29 T CA 0.153 62.174 62.100 -0.131 0.000 1.013 29 T CB -0.348 68.412 68.868 -0.180 0.000 0.982 29 T HN 0.347 nan 8.240 nan 0.000 0.508 30 N N 0.802 119.476 118.700 -0.043 0.000 2.753 30 N HA -0.155 4.588 4.740 0.004 0.000 0.251 30 N C 0.137 175.665 175.510 0.031 0.000 1.097 30 N CA 0.072 53.149 53.050 0.045 0.000 0.786 30 N CB -1.393 37.158 38.487 0.105 0.000 1.137 30 N HN 0.800 nan 8.380 nan 0.000 0.566 31 A N 0.649 123.436 122.820 -0.056 0.000 2.351 31 A HA 0.650 4.973 4.320 0.004 0.000 0.257 31 A C 0.615 178.272 177.584 0.123 0.000 1.087 31 A CA 0.581 52.634 52.037 0.025 0.000 0.798 31 A CB 0.621 19.641 19.000 0.034 0.000 1.033 31 A HN 0.470 nan 8.150 nan 0.000 0.488 32 S N 0.486 116.324 115.700 0.229 0.000 2.541 32 S HA 0.721 5.194 4.470 0.004 0.000 0.271 32 S C -0.979 173.750 174.600 0.215 0.000 1.133 32 S CA -0.549 57.846 58.200 0.325 0.000 0.876 32 S CB 1.533 64.859 63.200 0.210 0.000 1.105 32 S HN 1.403 nan 8.310 nan 0.000 0.470 33 Q N 0.495 120.438 119.800 0.237 0.000 2.702 33 Q HA 0.420 4.763 4.340 0.004 0.000 0.289 33 Q C -1.127 174.938 176.000 0.107 0.000 0.923 33 Q CA -1.116 54.736 55.803 0.082 0.000 0.787 33 Q CB 0.119 28.971 28.738 0.190 0.000 1.476 33 Q HN 0.661 nan 8.270 nan 0.000 0.402 34 W N 0.595 122.054 121.300 0.266 0.000 2.481 34 W HA 0.128 4.791 4.660 0.004 0.000 0.293 34 W C 0.134 176.838 176.519 0.308 0.000 1.201 34 W CA 0.303 57.816 57.345 0.280 0.000 1.328 34 W CB 0.379 29.937 29.460 0.164 0.000 1.112 34 W HN 0.594 nan 8.180 nan 0.000 0.546 35 E N 1.063 121.480 120.200 0.363 0.000 2.398 35 E HA 0.050 4.403 4.350 0.004 0.000 0.263 35 E C 0.249 176.742 176.600 -0.178 0.000 1.046 35 E CA -0.409 56.067 56.400 0.127 0.000 0.908 35 E CB 0.337 30.052 29.700 0.025 0.000 0.963 35 E HN -0.076 nan 8.360 nan 0.000 0.431 36 R N 3.784 124.037 120.500 -0.411 0.000 2.522 36 R HA 0.061 4.404 4.340 0.004 0.000 0.284 36 R C -1.993 173.824 176.300 -0.805 0.000 1.032 36 R CA -1.190 54.281 56.100 -1.048 0.000 1.049 36 R CB 0.146 30.061 30.300 -0.642 0.000 0.956 36 R HN 0.317 nan 8.270 nan 0.000 0.422 37 P HA -0.046 nan 4.420 nan 0.000 0.267 37 P C -0.409 176.562 177.300 -0.549 0.000 1.200 37 P CA 0.129 62.658 63.100 -0.952 0.000 0.772 37 P CB 0.682 31.398 31.700 -1.641 0.000 0.855 52 P HA 0.403 nan 4.420 nan 0.000 0.277 52 P C 0.450 177.861 177.300 0.185 0.000 1.240 52 P CA -0.282 62.877 63.100 0.099 0.000 0.798 52 P CB 1.446 33.162 31.700 0.027 0.000 0.979 53 A N 2.383 125.272 122.820 0.115 0.000 2.019 53 A HA -0.089 4.234 4.320 0.004 0.000 0.219 53 A C 1.007 178.717 177.584 0.211 0.000 1.164 53 A CA 1.196 53.306 52.037 0.122 0.000 0.644 53 A CB -0.280 18.755 19.000 0.059 0.000 0.805 53 A HN 0.597 nan 8.150 nan 0.000 0.449 54 R N -1.446 119.142 120.500 0.148 0.000 2.651 54 R HA 0.495 4.838 4.340 0.004 0.000 0.278 54 R C -1.485 174.682 176.300 -0.222 0.000 1.010 54 R CA -0.224 55.894 56.100 0.031 0.000 0.896 54 R CB 2.506 32.796 30.300 -0.016 0.000 1.211 54 R HN 0.246 nan 8.270 nan 0.000 0.456 55 V N -0.749 118.814 119.914 -0.585 0.000 3.102 55 V HA 0.697 4.820 4.120 0.004 0.000 0.312 55 V C -0.770 174.871 176.094 -0.755 0.000 1.135 55 V CA -1.129 60.739 62.300 -0.719 0.000 1.022 55 V CB 2.230 33.429 31.823 -1.040 0.000 1.056 55 V HN 0.738 nan 8.190 nan 0.000 0.436 56 R N 0.698 120.909 120.500 -0.482 0.000 2.494 56 R HA 0.800 5.143 4.340 0.004 0.000 0.305 56 R C -1.633 174.547 176.300 -0.200 0.000 0.959 56 R CA -0.203 55.708 56.100 -0.315 0.000 0.864 56 R CB 1.553 31.758 30.300 -0.157 0.000 1.159 56 R HN 1.003 nan 8.270 nan 0.000 0.446 57 C N 1.535 120.839 119.300 0.005 0.000 2.898 57 C HA 0.599 5.062 4.460 0.004 0.000 0.304 57 C C -0.189 174.909 174.990 0.180 0.000 1.237 57 C CA -0.530 58.543 59.018 0.092 0.000 1.529 57 C CB 2.376 30.253 27.740 0.228 0.000 2.021 57 C HN 0.873 nan 8.230 nan 0.000 0.474 58 S N -0.323 115.443 115.700 0.110 0.000 2.747 58 S HA 0.814 5.287 4.470 0.004 0.000 0.300 58 S C -0.789 174.086 174.600 0.459 0.000 1.121 58 S CA -0.510 57.847 58.200 0.261 0.000 0.995 58 S CB 1.225 64.557 63.200 0.219 0.000 1.113 58 S HN 1.004 nan 8.310 nan 0.000 0.547 59 H N -1.532 117.849 119.070 0.517 0.000 3.003 59 H HA 0.681 5.240 4.556 0.005 0.000 0.327 59 H C -1.855 173.766 175.328 0.489 0.000 1.353 59 H CA -1.117 55.304 56.048 0.622 0.000 1.142 59 H CB 0.738 30.893 29.762 0.655 0.000 1.864 59 H HN 0.513 nan 8.280 nan 0.000 0.529 60 L N 3.009 124.351 121.223 0.199 0.000 2.372 60 L HA 0.434 4.777 4.340 0.004 0.000 0.274 60 L C -1.688 175.079 176.870 -0.171 0.000 0.988 60 L CA -1.191 53.564 54.840 -0.141 0.000 0.833 60 L CB 1.441 43.353 42.059 -0.245 0.000 1.236 60 L HN 0.621 nan 8.230 nan 0.000 0.410 61 L N 6.036 127.054 121.223 -0.342 0.000 2.295 61 L HA 0.604 4.947 4.340 0.004 0.000 0.285 61 L C -1.037 175.721 176.870 -0.187 0.000 1.035 61 L CA -0.144 54.488 54.840 -0.347 0.000 0.806 61 L CB 1.817 43.635 42.059 -0.403 0.000 1.214 61 L HN 0.338 nan 8.230 nan 0.000 0.426 62 V N 5.656 125.478 119.914 -0.155 0.000 2.378 62 V HA 0.447 4.569 4.120 0.004 0.000 0.288 62 V C 0.180 176.198 176.094 -0.127 0.000 1.016 62 V CA -0.855 61.394 62.300 -0.084 0.000 0.840 62 V CB 1.237 33.055 31.823 -0.009 0.000 0.994 62 V HN 0.739 nan 8.190 nan 0.000 0.431 63 K N 3.213 123.523 120.400 -0.150 0.000 2.098 63 K HA 0.642 4.964 4.320 0.004 0.000 0.244 63 K C -0.528 175.977 176.600 -0.159 0.000 1.014 63 K CA -0.567 55.581 56.287 -0.233 0.000 0.917 63 K CB 0.931 33.306 32.500 -0.209 0.000 1.072 63 K HN 0.973 nan 8.250 nan 0.000 0.477 64 H N -3.296 115.756 119.070 -0.030 0.000 2.943 64 H HA 0.168 4.727 4.556 0.004 0.000 0.323 64 H C 0.488 175.810 175.328 -0.010 0.000 1.296 64 H CA -0.754 55.283 56.048 -0.019 0.000 1.155 64 H CB 0.719 30.481 29.762 0.001 0.000 1.882 64 H HN 0.476 nan 8.280 nan 0.000 0.553 65 S N -0.952 114.867 115.700 0.198 0.000 2.465 65 S HA -0.195 4.277 4.470 0.004 0.000 0.241 65 S C 0.811 175.506 174.600 0.159 0.000 1.000 65 S CA 1.402 59.673 58.200 0.119 0.000 0.964 65 S CB -0.495 62.748 63.200 0.071 0.000 0.763 65 S HN 0.698 nan 8.310 nan 0.000 0.512 66 Q N 1.045 121.072 119.800 0.379 0.000 2.220 66 Q HA 0.330 4.672 4.340 0.004 0.000 0.205 66 Q C -0.329 175.792 176.000 0.201 0.000 0.865 66 Q CA -0.291 55.676 55.803 0.274 0.000 0.960 66 Q CB 0.533 29.409 28.738 0.231 0.000 1.097 66 Q HN 0.376 nan 8.270 nan 0.000 0.493 67 S N 1.031 116.706 115.700 -0.041 0.000 2.549 67 S HA 0.029 4.501 4.470 0.004 0.000 0.283 67 S C 1.087 175.659 174.600 -0.046 0.000 1.320 67 S CA -0.221 57.867 58.200 -0.186 0.000 1.058 67 S CB 1.017 64.009 63.200 -0.346 0.000 0.882 67 S HN 0.404 nan 8.310 nan 0.000 0.498 68 R N 2.361 122.850 120.500 -0.019 0.000 2.191 68 R HA -0.175 4.168 4.340 0.004 0.000 0.248 68 R C 0.829 177.122 176.300 -0.011 0.000 1.127 68 R CA 1.698 57.798 56.100 -0.000 0.000 0.943 68 R CB 0.019 30.323 30.300 0.007 0.000 0.891 68 R HN 0.516 nan 8.270 nan 0.000 0.439 69 R N 0.378 120.860 120.500 -0.029 0.000 2.312 69 R HA 0.240 4.582 4.340 0.004 0.000 0.310 69 R C -2.269 174.001 176.300 -0.050 0.000 1.064 69 R CA -2.001 54.083 56.100 -0.028 0.000 0.983 69 R CB 1.517 31.806 30.300 -0.018 0.000 1.139 69 R HN 0.128 nan 8.270 nan 0.000 0.536 70 P HA 0.044 nan 4.420 nan 0.000 0.261 70 P C -0.874 176.396 177.300 -0.049 0.000 1.650 70 P CA 0.383 63.453 63.100 -0.050 0.000 0.846 70 P CB 0.316 32.003 31.700 -0.023 0.000 1.758 71 S N -0.436 115.230 115.700 -0.056 0.000 2.533 71 S HA 0.648 5.121 4.470 0.004 0.000 0.271 71 S C -0.864 173.699 174.600 -0.063 0.000 1.143 71 S CA -0.318 57.851 58.200 -0.051 0.000 0.891 71 S CB 1.228 64.413 63.200 -0.025 0.000 1.105 71 S HN 0.217 nan 8.310 nan 0.000 0.468 72 S N 3.625 119.271 115.700 -0.089 0.000 2.656 72 S HA 0.490 4.963 4.470 0.004 0.000 0.273 72 S C 0.976 175.527 174.600 -0.081 0.000 1.168 72 S CA -0.693 57.447 58.200 -0.099 0.000 0.817 72 S CB 0.248 63.305 63.200 -0.239 0.000 1.146 72 S HN 1.141 nan 8.310 nan 0.000 0.475 73 W N 1.285 122.575 121.300 -0.017 0.000 2.321 73 W HA -0.143 4.519 4.660 0.003 0.000 0.285 73 W C 1.118 177.630 176.519 -0.013 0.000 1.213 73 W CA 1.254 58.589 57.345 -0.016 0.000 1.205 73 W CB -0.826 28.622 29.460 -0.020 0.000 1.134 73 W HN 0.688 nan 8.180 nan 0.000 0.549 74 R N 0.572 120.554 120.500 -0.864 0.000 2.127 74 R HA 0.023 4.366 4.340 0.004 0.000 0.217 74 R C 0.726 176.833 176.300 -0.322 0.000 1.074 74 R CA 0.974 56.584 56.100 -0.818 0.000 0.991 74 R CB 0.005 29.723 30.300 -0.970 0.000 0.895 74 R HN 0.240 nan 8.270 nan 0.000 0.450 75 Q N 0.081 119.737 119.800 -0.241 0.000 2.331 75 Q HA 0.052 4.394 4.340 0.004 0.000 0.249 75 Q C -0.419 175.528 176.000 -0.088 0.000 0.913 75 Q CA -0.225 55.498 55.803 -0.134 0.000 0.874 75 Q CB 1.991 30.642 28.738 -0.144 0.000 1.384 75 Q HN 0.020 nan 8.270 nan 0.000 0.427 76 E N 3.229 123.401 120.200 -0.047 0.000 2.058 76 E HA -0.118 4.234 4.350 0.004 0.000 0.194 76 E C -0.260 176.322 176.600 -0.031 0.000 0.997 76 E CA 1.034 57.418 56.400 -0.027 0.000 0.801 76 E CB 0.413 30.107 29.700 -0.011 0.000 0.746 76 E HN 0.372 nan 8.360 nan 0.000 0.450 77 K N 0.860 121.240 120.400 -0.033 0.000 2.425 77 K HA 0.292 4.615 4.320 0.004 0.000 0.259 77 K C -1.229 175.348 176.600 -0.038 0.000 0.978 77 K CA -0.409 55.861 56.287 -0.029 0.000 0.883 77 K CB 0.866 33.355 32.500 -0.019 0.000 1.110 77 K HN 0.028 nan 8.250 nan 0.000 0.436 78 I N 3.824 124.368 120.570 -0.043 0.000 2.352 78 I HA 0.042 4.215 4.170 0.004 0.000 0.290 78 I C 1.296 177.400 176.117 -0.020 0.000 1.036 78 I CA 0.136 61.408 61.300 -0.046 0.000 1.336 78 I CB 1.540 39.500 38.000 -0.067 0.000 1.407 78 I HN 0.737 nan 8.210 nan 0.000 0.497 79 T N 2.202 116.747 114.554 -0.015 0.000 2.958 79 T HA 0.121 4.473 4.350 0.004 0.000 0.256 79 T C 0.824 175.528 174.700 0.007 0.000 0.983 79 T CA -0.548 61.551 62.100 -0.001 0.000 0.924 79 T CB 0.013 68.876 68.868 -0.009 0.000 1.136 79 T HN 0.578 nan 8.240 nan 0.000 0.506 80 R N 2.710 123.212 120.500 0.004 0.000 2.678 80 R HA 0.213 4.556 4.340 0.004 0.000 0.264 80 R C 0.224 176.550 176.300 0.043 0.000 0.995 80 R CA 0.396 56.502 56.100 0.010 0.000 1.098 80 R CB -0.420 29.878 30.300 -0.002 0.000 0.949 80 R HN 0.293 nan 8.270 nan 0.000 0.422 81 T N -0.639 113.924 114.554 0.016 0.000 2.882 81 T HA 0.107 4.460 4.350 0.004 0.000 0.287 81 T C 1.077 175.761 174.700 -0.027 0.000 1.014 81 T CA -0.629 61.470 62.100 -0.002 0.000 1.049 81 T CB 1.484 70.337 68.868 -0.025 0.000 1.001 81 T HN 0.816 nan 8.240 nan 0.000 0.525 82 K N 0.477 120.774 120.400 -0.173 0.000 2.089 82 K HA -0.257 4.066 4.320 0.004 0.000 0.210 82 K C 2.156 178.700 176.600 -0.093 0.000 1.048 82 K CA 2.138 58.222 56.287 -0.339 0.000 0.926 82 K CB -0.178 32.013 32.500 -0.516 0.000 0.714 82 K HN 0.886 nan 8.250 nan 0.000 0.448 83 E N 0.466 120.629 120.200 -0.062 0.000 2.072 83 E HA -0.212 4.140 4.350 0.004 0.000 0.191 83 E C 1.618 178.201 176.600 -0.027 0.000 0.985 83 E CA 1.268 57.651 56.400 -0.028 0.000 0.801 83 E CB 0.044 29.724 29.700 -0.033 0.000 0.750 83 E HN 0.398 nan 8.360 nan 0.000 0.452 84 E N 0.432 120.611 120.200 -0.035 0.000 2.077 84 E HA -0.196 4.157 4.350 0.004 0.000 0.193 84 E C 2.092 178.659 176.600 -0.055 0.000 0.989 84 E CA 0.982 57.354 56.400 -0.047 0.000 0.800 84 E CB -0.180 29.496 29.700 -0.041 0.000 0.746 84 E HN 0.386 nan 8.360 nan 0.000 0.452 85 A N 1.360 124.170 122.820 -0.017 0.000 1.892 85 A HA -0.220 4.103 4.320 0.004 0.000 0.218 85 A C 2.193 179.749 177.584 -0.047 0.000 1.188 85 A CA 1.441 53.475 52.037 -0.006 0.000 0.631 85 A CB -0.666 18.402 19.000 0.113 0.000 0.822 85 A HN 0.258 nan 8.150 nan 0.000 0.447 86 L N 0.085 121.300 121.223 -0.013 0.000 2.046 86 L HA -0.154 4.188 4.340 0.004 0.000 0.208 86 L C 2.124 178.956 176.870 -0.063 0.000 1.077 86 L CA 2.499 57.333 54.840 -0.009 0.000 0.747 86 L CB -0.903 41.210 42.059 0.090 0.000 0.896 86 L HN 0.554 nan 8.230 nan 0.000 0.432 87 E N -0.363 119.791 120.200 -0.078 0.000 2.033 87 E HA -0.285 4.067 4.350 0.004 0.000 0.199 87 E C 2.226 178.690 176.600 -0.226 0.000 1.011 87 E CA 2.060 58.388 56.400 -0.122 0.000 0.815 87 E CB -0.435 29.202 29.700 -0.106 0.000 0.755 87 E HN 0.508 nan 8.360 nan 0.000 0.451 88 L N 0.760 121.807 121.223 -0.294 0.000 1.989 88 L HA -0.247 4.095 4.340 0.004 0.000 0.211 88 L C 2.510 178.935 176.870 -0.743 0.000 1.071 88 L CA 0.810 55.297 54.840 -0.588 0.000 0.749 88 L CB -0.468 41.291 42.059 -0.499 0.000 0.890 88 L HN 0.242 nan 8.230 nan 0.000 0.431 89 I N 0.222 120.584 120.570 -0.348 0.000 2.151 89 I HA -0.330 3.842 4.170 0.004 0.000 0.243 89 I C 2.276 178.320 176.117 -0.122 0.000 1.080 89 I CA 1.694 62.902 61.300 -0.153 0.000 1.339 89 I CB -1.176 36.776 38.000 -0.079 0.000 1.039 89 I HN 0.427 nan 8.210 nan 0.000 0.409 90 N N 1.062 119.685 118.700 -0.129 0.000 2.166 90 N HA -0.111 4.632 4.740 0.004 0.000 0.186 90 N C 1.955 177.413 175.510 -0.085 0.000 1.019 90 N CA 1.482 54.489 53.050 -0.072 0.000 0.856 90 N CB -0.685 37.768 38.487 -0.057 0.000 0.993 90 N HN 0.429 nan 8.380 nan 0.000 0.426 91 G N 0.116 108.804 108.800 -0.187 0.000 2.446 91 G HA2 -0.241 3.722 3.960 0.004 0.000 0.217 91 G HA3 -0.241 3.722 3.960 0.004 0.000 0.217 91 G C 1.399 176.275 174.900 -0.040 0.000 1.168 91 G CA 0.572 45.573 45.100 -0.166 0.000 0.771 91 G HN 0.400 nan 8.290 nan 0.000 0.551 92 Y N 0.398 120.675 120.300 -0.038 0.000 2.181 92 Y HA -0.055 4.497 4.550 0.003 0.000 0.288 92 Y C 2.845 178.756 175.900 0.019 0.000 1.146 92 Y CA 0.316 58.406 58.100 -0.017 0.000 1.164 92 Y CB -0.205 38.234 38.460 -0.034 0.000 0.982 92 Y HN 0.104 nan 8.280 nan 0.000 0.515 93 I N 0.257 120.931 120.570 0.173 0.000 2.208 93 I HA -0.362 3.811 4.170 0.004 0.000 0.245 93 I C 2.398 178.580 176.117 0.108 0.000 1.097 93 I CA 1.417 62.799 61.300 0.136 0.000 1.363 93 I CB -0.493 37.566 38.000 0.099 0.000 1.051 93 I HN 0.388 nan 8.210 nan 0.000 0.413 94 Q N 0.718 120.564 119.800 0.076 0.000 2.061 94 Q HA -0.255 4.087 4.340 0.004 0.000 0.204 94 Q C 2.273 178.321 176.000 0.080 0.000 0.984 94 Q CA 1.621 57.462 55.803 0.063 0.000 0.846 94 Q CB -0.175 28.584 28.738 0.034 0.000 0.902 94 Q HN 0.482 nan 8.270 nan 0.000 0.421 95 K N 0.345 120.802 120.400 0.096 0.000 2.097 95 K HA -0.100 4.222 4.320 0.004 0.000 0.206 95 K C 2.035 178.699 176.600 0.108 0.000 1.049 95 K CA 0.980 57.329 56.287 0.103 0.000 0.933 95 K CB -0.041 32.535 32.500 0.126 0.000 0.717 95 K HN 0.176 nan 8.250 nan 0.000 0.442 96 I N 1.020 121.667 120.570 0.127 0.000 2.202 96 I HA -0.273 3.900 4.170 0.004 0.000 0.242 96 I C 2.097 178.286 176.117 0.121 0.000 1.091 96 I CA 1.296 62.678 61.300 0.137 0.000 1.368 96 I CB -0.140 37.972 38.000 0.188 0.000 1.058 96 I HN 0.085 nan 8.210 nan 0.000 0.410 97 K N 0.613 121.081 120.400 0.113 0.000 2.148 97 K HA -0.113 4.209 4.320 0.004 0.000 0.204 97 K C 2.159 178.813 176.600 0.090 0.000 1.050 97 K CA 1.675 58.023 56.287 0.101 0.000 0.942 97 K CB -0.175 32.383 32.500 0.096 0.000 0.724 97 K HN 0.375 nan 8.250 nan 0.000 0.446 98 S N -0.339 115.411 115.700 0.083 0.000 2.555 98 S HA -0.002 4.471 4.470 0.004 0.000 0.230 98 S C 1.534 176.176 174.600 0.068 0.000 0.978 98 S CA 0.796 59.039 58.200 0.073 0.000 0.934 98 S CB -0.126 63.114 63.200 0.066 0.000 0.766 98 S HN 0.458 nan 8.310 nan 0.000 0.533 99 G N 1.343 110.187 108.800 0.074 0.000 2.184 99 G HA2 -0.403 3.560 3.960 0.004 0.000 0.264 99 G HA3 -0.403 3.560 3.960 0.004 0.000 0.264 99 G C 0.621 175.559 174.900 0.063 0.000 0.975 99 G CA 0.673 45.813 45.100 0.067 0.000 0.642 99 G HN 0.643 nan 8.290 nan 0.000 0.536 100 E N -0.133 120.106 120.200 0.065 0.000 2.150 100 E HA -0.037 4.316 4.350 0.004 0.000 0.193 100 E C 0.619 177.258 176.600 0.064 0.000 0.985 100 E CA 1.157 57.593 56.400 0.061 0.000 0.814 100 E CB 0.044 29.780 29.700 0.061 0.000 0.752 100 E HN 0.521 nan 8.360 nan 0.000 0.466 101 E N 1.034 121.279 120.200 0.074 0.000 2.369 101 E HA 0.182 4.534 4.350 0.004 0.000 0.270 101 E C -1.235 175.409 176.600 0.074 0.000 0.909 101 E CA -0.648 55.793 56.400 0.068 0.000 0.775 101 E CB 1.729 31.474 29.700 0.074 0.000 1.270 101 E HN 0.190 nan 8.360 nan 0.000 0.445 102 D N -0.721 119.719 120.400 0.066 0.000 2.332 102 D HA 0.140 4.782 4.640 0.004 0.000 0.252 102 D C 0.845 177.204 176.300 0.098 0.000 1.050 102 D CA -0.664 53.396 54.000 0.100 0.000 0.970 102 D CB 0.702 41.562 40.800 0.100 0.000 1.141 102 D HN 0.327 nan 8.370 nan 0.000 0.485 103 F N 0.466 120.435 119.950 0.033 0.000 2.091 103 F HA -0.212 4.318 4.527 0.005 0.000 0.299 103 F C 1.914 177.721 175.800 0.012 0.000 1.103 103 F CA 1.834 59.853 58.000 0.032 0.000 1.228 103 F CB 0.016 39.043 39.000 0.045 0.000 0.984 103 F HN 0.366 nan 8.300 nan 0.000 0.477 104 E N -0.320 120.011 120.200 0.219 0.000 2.110 104 E HA -0.191 4.162 4.350 0.004 0.000 0.193 104 E C 2.439 179.018 176.600 -0.035 0.000 0.988 104 E CA 1.398 57.880 56.400 0.137 0.000 0.804 104 E CB -0.509 29.271 29.700 0.133 0.000 0.745 104 E HN 0.395 nan 8.360 nan 0.000 0.458 105 S N -0.188 115.483 115.700 -0.049 0.000 2.371 105 S HA -0.049 4.423 4.470 0.004 0.000 0.224 105 S C 1.884 176.368 174.600 -0.192 0.000 1.029 105 S CA 0.598 58.741 58.200 -0.094 0.000 0.978 105 S CB -0.154 63.018 63.200 -0.047 0.000 0.833 105 S HN 0.199 nan 8.310 nan 0.000 0.466 106 L N 1.071 122.163 121.223 -0.220 0.000 2.056 106 L HA 0.034 4.376 4.340 0.004 0.000 0.207 106 L C 3.147 179.790 176.870 -0.378 0.000 1.078 106 L CA 1.112 55.780 54.840 -0.287 0.000 0.749 106 L CB -0.851 41.004 42.059 -0.340 0.000 0.901 106 L HN 0.473 nan 8.230 nan 0.000 0.433 107 A N -0.278 122.287 122.820 -0.424 0.000 1.877 107 A HA -0.202 4.121 4.320 0.004 0.000 0.216 107 A C 2.510 180.006 177.584 -0.147 0.000 1.186 107 A CA 2.140 53.983 52.037 -0.324 0.000 0.620 107 A CB -0.637 18.156 19.000 -0.346 0.000 0.822 107 A HN 0.384 nan 8.150 nan 0.000 0.443 108 S N -0.131 115.480 115.700 -0.149 0.000 2.359 108 S HA -0.233 4.239 4.470 0.004 0.000 0.224 108 S C 2.128 176.662 174.600 -0.110 0.000 1.035 108 S CA 1.751 59.879 58.200 -0.120 0.000 1.018 108 S CB -0.371 62.747 63.200 -0.137 0.000 0.876 108 S HN 0.728 nan 8.310 nan 0.000 0.448 109 Q N -0.632 118.970 119.800 -0.330 0.000 2.083 109 Q HA 0.082 4.424 4.340 0.004 0.000 0.198 109 Q C 1.305 177.004 176.000 -0.503 0.000 0.969 109 Q CA 1.208 56.644 55.803 -0.611 0.000 0.838 109 Q CB -0.095 27.770 28.738 -1.455 0.000 0.900 109 Q HN 0.600 nan 8.270 nan 0.000 0.436 110 F N -0.778 119.128 119.950 -0.073 0.000 2.752 110 F HA 0.211 4.740 4.527 0.002 0.000 0.310 110 F C 0.973 176.682 175.800 -0.151 0.000 1.097 110 F CA -0.716 57.177 58.000 -0.178 0.000 1.238 110 F CB 0.855 39.606 39.000 -0.415 0.000 1.061 110 F HN -0.192 nan 8.300 nan 0.000 0.591 111 S N 0.968 116.691 115.700 0.039 0.000 2.531 111 S HA -0.009 4.464 4.470 0.004 0.000 0.279 111 S C 0.780 175.402 174.600 0.036 0.000 1.305 111 S CA -0.408 57.795 58.200 0.005 0.000 1.058 111 S CB 0.325 63.515 63.200 -0.017 0.000 0.899 111 S HN 0.150 nan 8.310 nan 0.000 0.493 112 D N 2.706 123.051 120.400 -0.093 0.000 2.328 112 D HA 0.087 4.730 4.640 0.004 0.000 0.226 112 D C 0.310 176.606 176.300 -0.008 0.000 1.066 112 D CA 0.186 54.081 54.000 -0.174 0.000 0.861 112 D CB -0.110 40.578 40.800 -0.187 0.000 0.912 112 D HN 0.437 nan 8.370 nan 0.000 0.521 113 C N 0.894 120.256 119.300 0.103 0.000 2.391 113 C HA 0.326 4.788 4.460 0.004 0.000 0.339 113 C C 2.068 177.263 174.990 0.342 0.000 1.205 113 C CA -0.430 58.696 59.018 0.179 0.000 1.937 113 C CB 1.009 28.827 27.740 0.131 0.000 2.341 113 C HN 0.264 nan 8.230 nan 0.000 0.516 114 S N 2.225 118.088 115.700 0.271 0.000 2.561 114 S HA -0.101 4.372 4.470 0.004 0.000 0.225 114 S C 1.560 176.150 174.600 -0.017 0.000 0.977 114 S CA 0.981 59.242 58.200 0.101 0.000 0.926 114 S CB -0.499 62.732 63.200 0.051 0.000 0.769 114 S HN 1.250 nan 8.310 nan 0.000 0.533 115 S N 1.870 117.622 115.700 0.087 0.000 2.528 115 S HA 0.054 4.527 4.470 0.004 0.000 0.244 115 S C 1.914 176.551 174.600 0.061 0.000 0.982 115 S CA 0.591 58.845 58.200 0.090 0.000 0.953 115 S CB -0.758 62.565 63.200 0.205 0.000 0.754 115 S HN 0.758 nan 8.310 nan 0.000 0.529 116 A N 1.854 124.702 122.820 0.047 0.000 1.997 116 A HA -0.162 4.160 4.320 0.004 0.000 0.221 116 A C 2.166 179.664 177.584 -0.143 0.000 1.172 116 A CA 1.938 53.975 52.037 -0.001 0.000 0.645 116 A CB -0.633 18.468 19.000 0.169 0.000 0.813 116 A HN 0.490 nan 8.150 nan 0.000 0.454 117 K N -0.465 119.795 120.400 -0.234 0.000 2.365 117 K HA 0.170 4.493 4.320 0.004 0.000 0.199 117 K C 1.214 177.742 176.600 -0.121 0.000 1.045 117 K CA 1.001 57.142 56.287 -0.244 0.000 0.962 117 K CB -0.264 32.062 32.500 -0.290 0.000 0.759 117 K HN 0.413 nan 8.250 nan 0.000 0.469 118 A N 0.236 123.022 122.820 -0.057 0.000 2.842 118 A HA 0.275 4.597 4.320 0.004 0.000 0.298 118 A C -0.379 177.225 177.584 0.034 0.000 1.293 118 A CA -0.375 51.657 52.037 -0.008 0.000 0.959 118 A CB -0.392 18.618 19.000 0.016 0.000 1.119 118 A HN 0.317 nan 8.150 nan 0.000 0.564 119 R N -1.611 118.901 120.500 0.020 0.000 3.770 119 R HA -0.247 4.096 4.340 0.004 0.000 0.305 119 R C 1.130 177.532 176.300 0.169 0.000 1.184 119 R CA 0.804 56.944 56.100 0.065 0.000 0.823 119 R CB -2.264 28.080 30.300 0.074 0.000 1.285 119 R HN 1.737 nan 8.270 nan 0.000 0.499 120 G N 0.064 108.963 108.800 0.166 0.000 2.176 120 G HA2 -0.354 3.608 3.960 0.004 0.000 0.253 120 G HA3 -0.354 3.608 3.960 0.004 0.000 0.253 120 G C -0.110 174.989 174.900 0.331 0.000 0.979 120 G CA 0.237 45.514 45.100 0.295 0.000 0.641 120 G HN 0.528 nan 8.290 nan 0.000 0.530 121 D N 0.199 120.727 120.400 0.215 0.000 2.425 121 D HA 0.418 5.061 4.640 0.004 0.000 0.247 121 D C 1.552 177.948 176.300 0.160 0.000 1.147 121 D CA 0.028 54.131 54.000 0.171 0.000 0.879 121 D CB 0.336 41.200 40.800 0.106 0.000 1.179 121 D HN 0.183 nan 8.370 nan 0.000 0.456 122 L N 2.815 124.142 121.223 0.174 0.000 2.766 122 L HA 0.387 4.730 4.340 0.004 0.000 0.242 122 L C 1.400 178.373 176.870 0.171 0.000 1.136 122 L CA 0.020 54.948 54.840 0.147 0.000 0.933 122 L CB -0.451 41.676 42.059 0.114 0.000 1.241 122 L HN 0.723 nan 8.230 nan 0.000 0.522 123 G N 0.949 109.837 108.800 0.147 0.000 2.750 123 G HA2 -0.111 3.852 3.960 0.004 0.000 0.228 123 G HA3 -0.111 3.852 3.960 0.004 0.000 0.228 123 G C -0.222 174.763 174.900 0.141 0.000 1.367 123 G CA -0.393 44.775 45.100 0.113 0.000 0.871 123 G HN 0.415 nan 8.290 nan 0.000 0.560 124 A N -0.342 122.516 122.820 0.064 0.000 2.304 124 A HA 0.972 5.295 4.320 0.004 0.000 0.301 124 A C -0.101 177.527 177.584 0.074 0.000 1.132 124 A CA 0.622 52.620 52.037 -0.066 0.000 0.819 124 A CB 0.359 19.314 19.000 -0.076 0.000 1.094 124 A HN 2.067 nan 8.150 nan 0.000 0.492 125 F N -0.083 119.896 119.950 0.049 0.000 2.664 125 F HA 0.801 5.331 4.527 0.004 0.000 0.317 125 F C 0.171 176.102 175.800 0.219 0.000 1.108 125 F CA -0.540 57.526 58.000 0.109 0.000 0.957 125 F CB 1.126 40.197 39.000 0.117 0.000 1.365 125 F HN 0.621 nan 8.300 nan 0.000 0.475 126 S N -0.197 115.757 115.700 0.424 0.000 2.798 126 S HA 0.665 5.138 4.470 0.004 0.000 0.312 126 S C -0.585 174.220 174.600 0.341 0.000 1.122 126 S CA -1.257 57.191 58.200 0.413 0.000 0.949 126 S CB 1.468 64.778 63.200 0.184 0.000 1.235 126 S HN 0.767 nan 8.310 nan 0.000 0.552 127 R N -0.425 120.022 120.500 -0.089 0.000 2.594 127 R HA 0.474 4.817 4.340 0.004 0.000 0.272 127 R C 1.213 177.497 176.300 -0.027 0.000 1.074 127 R CA 0.930 56.911 56.100 -0.199 0.000 1.105 127 R CB 0.310 30.358 30.300 -0.421 0.000 1.008 127 R HN 1.192 nan 8.270 nan 0.000 0.472 128 G N 0.864 109.662 108.800 -0.004 0.000 2.253 128 G HA2 -0.241 3.722 3.960 0.004 0.000 0.209 128 G HA3 -0.241 3.722 3.960 0.004 0.000 0.209 128 G C 0.666 175.581 174.900 0.026 0.000 0.997 128 G CA -0.005 45.101 45.100 0.009 0.000 0.640 128 G HN 0.611 nan 8.290 nan 0.000 0.496 129 Q N -0.637 119.195 119.800 0.054 0.000 2.390 129 Q HA 0.435 4.777 4.340 0.004 0.000 0.216 129 Q C 1.197 177.161 176.000 -0.059 0.000 0.916 129 Q CA 0.365 56.179 55.803 0.017 0.000 0.911 129 Q CB 0.404 29.180 28.738 0.064 0.000 1.035 129 Q HN 0.440 nan 8.270 nan 0.000 0.541 130 M N 1.057 120.611 119.600 -0.076 0.000 2.573 130 M HA 0.265 4.748 4.480 0.004 0.000 0.309 130 M C -0.092 176.171 176.300 -0.061 0.000 1.202 130 M CA -0.439 54.764 55.300 -0.162 0.000 0.975 130 M CB 1.082 33.532 32.600 -0.250 0.000 1.600 130 M HN 0.054 nan 8.290 nan 0.000 0.479 131 Q N 0.765 120.519 119.800 -0.075 0.000 2.310 131 Q HA -0.123 4.220 4.340 0.004 0.000 0.315 131 Q C 0.651 176.691 176.000 0.066 0.000 1.081 131 Q CA 0.476 56.281 55.803 0.002 0.000 0.981 131 Q CB 0.605 29.350 28.738 0.012 0.000 1.184 131 Q HN 0.420 nan 8.270 nan 0.000 0.389 132 K N 3.414 123.854 120.400 0.065 0.000 2.044 132 K HA -0.170 4.153 4.320 0.004 0.000 0.210 132 K C -0.985 175.676 176.600 0.102 0.000 1.049 132 K CA 1.878 58.211 56.287 0.077 0.000 0.927 132 K CB -0.862 31.670 32.500 0.054 0.000 0.713 132 K HN 0.427 nan 8.250 nan 0.000 0.443 133 P HA -0.124 nan 4.420 nan 0.000 0.217 133 P C 1.103 178.467 177.300 0.106 0.000 1.150 133 P CA 1.030 64.198 63.100 0.114 0.000 0.832 133 P CB -0.041 31.747 31.700 0.147 0.000 0.787 134 F N 0.889 120.810 119.950 -0.048 0.000 2.113 134 F HA -0.139 4.391 4.527 0.004 0.000 0.297 134 F C 2.432 178.239 175.800 0.012 0.000 1.103 134 F CA 1.523 59.453 58.000 -0.117 0.000 1.248 134 F CB -0.344 38.480 39.000 -0.294 0.000 0.999 134 F HN -0.120 nan 8.300 nan 0.000 0.475 135 E N 0.060 120.437 120.200 0.295 0.000 2.058 135 E HA -0.268 4.085 4.350 0.004 0.000 0.194 135 E C 1.773 178.565 176.600 0.320 0.000 0.997 135 E CA 1.879 58.502 56.400 0.372 0.000 0.801 135 E CB -0.240 29.621 29.700 0.269 0.000 0.746 135 E HN 0.396 nan 8.360 nan 0.000 0.450 136 D N 0.181 120.678 120.400 0.162 0.000 2.097 136 D HA -0.125 4.517 4.640 0.004 0.000 0.197 136 D C 1.881 178.221 176.300 0.067 0.000 0.984 136 D CA 1.366 55.434 54.000 0.113 0.000 0.826 136 D CB -0.439 40.396 40.800 0.059 0.000 0.973 136 D HN 0.312 nan 8.370 nan 0.000 0.460 137 A N 0.730 123.546 122.820 -0.008 0.000 1.892 137 A HA -0.200 4.122 4.320 0.004 0.000 0.218 137 A C 2.455 179.979 177.584 -0.101 0.000 1.188 137 A CA 2.215 54.199 52.037 -0.088 0.000 0.631 137 A CB -0.662 18.245 19.000 -0.155 0.000 0.822 137 A HN 0.196 nan 8.150 nan 0.000 0.447 138 S N -1.073 114.564 115.700 -0.106 0.000 2.383 138 S HA -0.052 4.421 4.470 0.004 0.000 0.227 138 S C 1.464 175.965 174.600 -0.165 0.000 1.026 138 S CA 1.292 59.409 58.200 -0.139 0.000 0.981 138 S CB -0.459 62.763 63.200 0.036 0.000 0.818 138 S HN 0.534 nan 8.310 nan 0.000 0.472 139 F N 1.270 121.209 119.950 -0.018 0.000 2.661 139 F HA 0.244 4.774 4.527 0.005 0.000 0.298 139 F C 2.178 177.954 175.800 -0.040 0.000 1.137 139 F CA 0.404 58.388 58.000 -0.027 0.000 1.454 139 F CB -0.197 38.805 39.000 0.002 0.000 1.103 139 F HN 0.186 nan 8.300 nan 0.000 0.577 140 A N -0.440 122.415 122.820 0.059 0.000 2.195 140 A HA 0.237 4.560 4.320 0.004 0.000 0.210 140 A C 0.983 178.561 177.584 -0.010 0.000 1.165 140 A CA -0.080 51.960 52.037 0.004 0.000 0.806 140 A CB -0.436 18.519 19.000 -0.076 0.000 0.847 140 A HN 0.148 nan 8.150 nan 0.000 0.482 141 L N 0.850 122.047 121.223 -0.043 0.000 2.452 141 L HA 0.197 4.539 4.340 0.004 0.000 0.267 141 L C 0.565 177.425 176.870 -0.017 0.000 1.188 141 L CA -0.299 54.524 54.840 -0.028 0.000 0.821 141 L CB 0.471 42.482 42.059 -0.081 0.000 1.102 141 L HN 0.311 nan 8.230 nan 0.000 0.470 142 R N 0.593 121.105 120.500 0.021 0.000 2.500 142 R HA 0.258 4.600 4.340 0.004 0.000 0.275 142 R C -0.294 175.979 176.300 -0.045 0.000 1.051 142 R CA -0.698 55.400 56.100 -0.004 0.000 1.088 142 R CB 0.702 31.014 30.300 0.021 0.000 1.063 142 R HN 0.518 nan 8.270 nan 0.000 0.511 143 T N 1.381 115.897 114.554 -0.062 0.000 2.905 143 T HA 0.104 4.457 4.350 0.004 0.000 0.299 143 T C 1.289 175.954 174.700 -0.059 0.000 1.024 143 T CA 1.523 63.577 62.100 -0.076 0.000 1.151 143 T CB 0.518 69.344 68.868 -0.070 0.000 0.987 143 T HN 0.900 nan 8.240 nan 0.000 0.535 144 G N 2.680 111.438 108.800 -0.070 0.000 2.217 144 G HA2 -0.214 3.748 3.960 0.004 0.000 0.246 144 G HA3 -0.214 3.748 3.960 0.004 0.000 0.246 144 G C -0.007 174.864 174.900 -0.047 0.000 0.990 144 G CA 0.229 45.295 45.100 -0.055 0.000 0.627 144 G HN 0.812 nan 8.290 nan 0.000 0.522 145 E N 0.301 120.475 120.200 -0.042 0.000 2.231 145 E HA 0.671 5.024 4.350 0.004 0.000 0.277 145 E C 0.045 176.625 176.600 -0.033 0.000 0.999 145 E CA -0.831 55.566 56.400 -0.006 0.000 0.827 145 E CB 0.716 30.441 29.700 0.042 0.000 1.101 145 E HN 0.333 nan 8.360 nan 0.000 0.393 146 M N 3.077 122.679 119.600 0.002 0.000 2.472 146 M HA 0.274 4.757 4.480 0.004 0.000 0.331 146 M C -0.309 176.013 176.300 0.038 0.000 1.170 146 M CA -0.480 54.820 55.300 -0.000 0.000 1.009 146 M CB 1.543 34.170 32.600 0.044 0.000 1.672 146 M HN 0.643 nan 8.290 nan 0.000 0.453 147 S N 2.668 118.384 115.700 0.026 0.000 2.681 147 S HA 0.769 5.241 4.470 0.004 0.000 0.270 147 S C 0.288 174.925 174.600 0.062 0.000 1.209 147 S CA -0.466 57.746 58.200 0.020 0.000 0.988 147 S CB 1.132 64.321 63.200 -0.019 0.000 1.006 147 S HN 0.862 nan 8.310 nan 0.000 0.558 148 G N -0.189 108.642 108.800 0.050 0.000 2.510 148 G HA2 0.554 4.516 3.960 0.004 0.000 0.280 148 G HA3 0.554 4.516 3.960 0.004 0.000 0.280 148 G C -2.957 171.979 174.900 0.060 0.000 1.386 148 G CA -1.875 43.265 45.100 0.067 0.000 1.047 148 G HN 0.604 nan 8.290 nan 0.000 0.527 149 P HA 0.269 nan 4.420 nan 0.000 0.267 149 P C -0.658 176.615 177.300 -0.045 0.000 1.205 149 P CA -0.103 62.959 63.100 -0.064 0.000 0.765 149 P CB 1.149 32.778 31.700 -0.119 0.000 0.828 150 V N 5.338 125.210 119.914 -0.072 0.000 2.444 150 V HA 0.384 4.506 4.120 0.004 0.000 0.294 150 V C -0.268 175.867 176.094 0.069 0.000 1.022 150 V CA -0.405 61.944 62.300 0.082 0.000 0.850 150 V CB 0.815 32.692 31.823 0.090 0.000 0.992 150 V HN 0.318 nan 8.190 nan 0.000 0.426 151 F N 3.102 123.173 119.950 0.202 0.000 2.404 151 F HA 0.747 5.277 4.527 0.005 0.000 0.339 151 F C 0.769 176.707 175.800 0.231 0.000 1.105 151 F CA -0.228 57.905 58.000 0.222 0.000 1.087 151 F CB 2.074 41.162 39.000 0.147 0.000 1.143 151 F HN 0.606 nan 8.300 nan 0.000 0.491 152 T N -2.341 112.466 114.554 0.421 0.000 2.812 152 T HA 0.273 4.625 4.350 0.004 0.000 0.294 152 T C 0.248 175.106 174.700 0.265 0.000 1.159 152 T CA -0.853 61.434 62.100 0.312 0.000 1.008 152 T CB 1.558 70.624 68.868 0.329 0.000 1.289 152 T HN 0.388 nan 8.240 nan 0.000 0.514 153 D N 0.561 121.071 120.400 0.183 0.000 2.309 153 D HA -0.011 4.632 4.640 0.004 0.000 0.212 153 D C 1.797 178.147 176.300 0.082 0.000 0.968 153 D CA 0.962 55.042 54.000 0.134 0.000 0.882 153 D CB -0.016 40.839 40.800 0.091 0.000 0.918 153 D HN 0.512 nan 8.370 nan 0.000 0.503 154 S N -0.689 115.069 115.700 0.095 0.000 2.446 154 S HA 0.310 4.783 4.470 0.004 0.000 0.225 154 S C 1.263 175.796 174.600 -0.112 0.000 1.016 154 S CA 0.538 58.745 58.200 0.012 0.000 0.943 154 S CB 1.081 64.327 63.200 0.078 0.000 0.786 154 S HN 0.486 nan 8.310 nan 0.000 0.508 155 G N 0.689 109.462 108.800 -0.046 0.000 2.403 155 G HA2 0.219 4.181 3.960 0.004 0.000 0.223 155 G HA3 0.219 4.181 3.960 0.004 0.000 0.223 155 G C -1.857 173.018 174.900 -0.041 0.000 1.287 155 G CA -1.009 44.002 45.100 -0.149 0.000 0.982 155 G HN 0.169 nan 8.290 nan 0.000 0.471 156 I N 1.957 122.430 120.570 -0.163 0.000 2.362 156 I HA 0.407 4.579 4.170 0.004 0.000 0.289 156 I C -0.366 175.620 176.117 -0.218 0.000 0.994 156 I CA -0.747 60.401 61.300 -0.253 0.000 1.158 156 I CB 1.561 39.356 38.000 -0.341 0.000 1.315 156 I HN 0.365 nan 8.210 nan 0.000 0.451 157 H N 6.569 125.626 119.070 -0.021 0.000 2.472 157 H HA 0.543 5.102 4.556 0.005 0.000 0.338 157 H C -0.547 174.841 175.328 0.100 0.000 1.133 157 H CA -0.617 55.514 56.048 0.138 0.000 1.216 157 H CB 2.639 32.611 29.762 0.350 0.000 1.497 157 H HN 0.386 nan 8.280 nan 0.000 0.500 158 I N 4.055 124.797 120.570 0.288 0.000 2.354 158 I HA 0.222 4.394 4.170 0.004 0.000 0.292 158 I C 0.039 176.395 176.117 0.399 0.000 0.989 158 I CA -0.370 61.110 61.300 0.300 0.000 1.188 158 I CB 1.084 39.286 38.000 0.337 0.000 1.342 158 I HN 0.253 nan 8.210 nan 0.000 0.457 159 I N 6.818 127.510 120.570 0.203 0.000 2.377 159 I HA 0.343 4.515 4.170 0.004 0.000 0.293 159 I C -0.716 175.360 176.117 -0.068 0.000 0.987 159 I CA -0.776 60.570 61.300 0.077 0.000 1.185 159 I CB 1.896 39.762 38.000 -0.223 0.000 1.341 159 I HN 0.347 nan 8.210 nan 0.000 0.455 160 L N 6.789 127.860 121.223 -0.254 0.000 2.305 160 L HA 0.441 4.784 4.340 0.004 0.000 0.284 160 L C 0.038 176.765 176.870 -0.238 0.000 1.013 160 L CA -0.320 54.288 54.840 -0.386 0.000 0.819 160 L CB 1.155 42.694 42.059 -0.867 0.000 1.227 160 L HN 0.543 nan 8.230 nan 0.000 0.417 161 R N 2.507 122.897 120.500 -0.183 0.000 2.248 161 R HA 0.171 4.513 4.340 0.004 0.000 0.337 161 R C 0.664 176.871 176.300 -0.154 0.000 1.085 161 R CA 0.662 56.661 56.100 -0.169 0.000 0.934 161 R CB 0.524 30.718 30.300 -0.176 0.000 1.034 161 R HN 0.899 nan 8.270 nan 0.000 0.465 162 T N 0.139 114.608 114.554 -0.142 0.000 3.043 162 T HA 0.103 4.456 4.350 0.004 0.000 0.263 162 T C 0.312 174.949 174.700 -0.105 0.000 1.094 162 T CA 0.520 62.553 62.100 -0.112 0.000 1.127 162 T CB 0.207 69.025 68.868 -0.084 0.000 0.905 162 T HN 0.633 nan 8.240 nan 0.000 0.490 163 E N 0.000 120.119 120.200 -0.135 0.000 2.725 163 E HA 0.000 4.353 4.350 0.004 0.000 0.291 163 E CA 0.000 56.323 56.400 -0.128 0.000 0.976 163 E CB 0.000 29.633 29.700 -0.113 0.000 0.812 163 E HN 0.000 nan 8.360 nan 0.000 0.440