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 1ylw_1_A DATA FIRST_RESID 25 DATA SEQUENCE QTSAVQQKLA ALEKSSGGRL GVALIDTADN TQVXLYRGDE RFPMCSTSKV DATA SEQUENCE MAAAAVLKQS ETQKQLLNQP VEIKPADLVN YNPIAEKHVN GTMTLAELSA DATA SEQUENCE AALQYSDNTA MNKLIAQLGG PGGVTAFARA IGDETFRLDR TEPTLNTAIP DATA SEQUENCE GDPRDTTTPR AMAQTLRQLT LGHALGETQR AQLVTWLKGN TTGAASIRAG DATA SEQUENCE LPTSWTAGDK TGSGXGYGTT NDIAVIWPXQ GRAPLVLVTY FTQPQQNAES DATA SEQUENCE RRDVLASAAR IIAEGL 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 25 Q HA 0.000 nan 4.340 nan 0.000 0.214 25 Q C 0.000 176.018 176.000 0.031 0.000 1.003 25 Q CA 0.000 55.817 55.803 0.023 0.000 1.022 25 Q CB 0.000 28.750 28.738 0.019 0.000 1.108 26 T N -0.469 114.109 114.554 0.039 0.000 2.913 26 T HA 0.603 4.953 4.350 0.000 0.000 0.297 26 T C 0.611 175.335 174.700 0.041 0.000 1.029 26 T CA 0.259 62.390 62.100 0.053 0.000 1.104 26 T CB 0.763 69.675 68.868 0.072 0.000 0.964 26 T HN 0.823 nan 8.240 nan 0.000 0.532 27 S N 1.489 117.214 115.700 0.042 0.000 2.681 27 S HA 0.592 5.062 4.470 0.000 0.000 0.270 27 S C 1.766 176.380 174.600 0.023 0.000 1.209 27 S CA -0.548 57.669 58.200 0.029 0.000 0.988 27 S CB 0.654 63.870 63.200 0.027 0.000 1.006 27 S HN 1.109 nan 8.310 nan 0.000 0.558 28 A N 0.541 123.369 122.820 0.013 0.000 2.019 28 A HA 0.046 4.366 4.320 0.000 0.000 0.219 28 A C 2.042 179.623 177.584 -0.005 0.000 1.164 28 A CA 1.478 53.517 52.037 0.004 0.000 0.644 28 A CB -1.237 17.763 19.000 0.001 0.000 0.805 28 A HN 0.756 nan 8.150 nan 0.000 0.449 29 V N -0.222 119.692 119.914 0.000 0.000 2.307 29 V HA -0.299 3.821 4.120 0.000 0.000 0.245 29 V C 2.563 178.643 176.094 -0.022 0.000 1.045 29 V CA 2.209 64.503 62.300 -0.010 0.000 1.024 29 V CB -0.909 30.916 31.823 0.004 0.000 0.651 29 V HN 0.649 nan 8.190 nan 0.000 0.449 30 Q N -0.555 119.254 119.800 0.015 0.000 2.167 30 Q HA -0.221 4.119 4.340 0.000 0.000 0.202 30 Q C 2.333 178.321 176.000 -0.021 0.000 0.970 30 Q CA 1.334 57.162 55.803 0.041 0.000 0.855 30 Q CB -0.157 28.672 28.738 0.152 0.000 0.911 30 Q HN 0.683 nan 8.270 nan 0.000 0.438 31 Q N 0.646 120.443 119.800 -0.005 0.000 2.079 31 Q HA -0.137 4.203 4.340 0.000 0.000 0.200 31 Q C 1.830 177.793 176.000 -0.062 0.000 0.974 31 Q CA 1.140 56.934 55.803 -0.014 0.000 0.840 31 Q CB 0.090 28.828 28.738 0.001 0.000 0.898 31 Q HN 0.228 nan 8.270 nan 0.000 0.430 32 K N 0.342 120.699 120.400 -0.072 0.000 2.097 32 K HA -0.094 4.226 4.320 0.000 0.000 0.205 32 K C 2.028 178.538 176.600 -0.150 0.000 1.050 32 K CA 0.901 57.135 56.287 -0.088 0.000 0.938 32 K CB -0.041 32.417 32.500 -0.070 0.000 0.718 32 K HN 0.166 nan 8.250 nan 0.000 0.442 33 L N 0.389 121.474 121.223 -0.229 0.000 2.093 33 L HA -0.158 4.182 4.340 0.000 0.000 0.208 33 L C 2.573 179.135 176.870 -0.514 0.000 1.085 33 L CA 1.029 55.637 54.840 -0.387 0.000 0.755 33 L CB -0.553 41.194 42.059 -0.520 0.000 0.904 33 L HN 0.204 nan 8.230 nan 0.000 0.435 34 A N 0.074 122.598 122.820 -0.493 0.000 1.898 34 A HA -0.140 4.181 4.320 0.000 0.000 0.216 34 A C 2.538 180.065 177.584 -0.095 0.000 1.181 34 A CA 1.622 53.503 52.037 -0.260 0.000 0.620 34 A CB -0.639 18.354 19.000 -0.012 0.000 0.819 34 A HN 0.388 nan 8.150 nan 0.000 0.442 35 A N -0.379 122.388 122.820 -0.088 0.000 1.902 35 A HA -0.040 4.280 4.320 0.000 0.000 0.217 35 A C 2.130 179.684 177.584 -0.051 0.000 1.181 35 A CA 1.750 53.759 52.037 -0.046 0.000 0.623 35 A CB -0.622 18.351 19.000 -0.044 0.000 0.818 35 A HN 0.757 nan 8.150 nan 0.000 0.443 36 L N 0.210 121.377 121.223 -0.092 0.000 2.046 36 L HA -0.156 4.184 4.340 0.000 0.000 0.208 36 L C 2.250 179.084 176.870 -0.060 0.000 1.077 36 L CA 2.775 57.558 54.840 -0.095 0.000 0.747 36 L CB -0.727 41.248 42.059 -0.140 0.000 0.896 36 L HN 0.613 nan 8.230 nan 0.000 0.432 37 E N -0.334 119.842 120.200 -0.040 0.000 2.058 37 E HA -0.323 4.027 4.350 0.000 0.000 0.194 37 E C 2.297 178.972 176.600 0.125 0.000 0.997 37 E CA 1.639 58.097 56.400 0.096 0.000 0.801 37 E CB -0.202 29.588 29.700 0.150 0.000 0.746 37 E HN 0.554 nan 8.360 nan 0.000 0.450 38 K N 0.220 120.667 120.400 0.077 0.000 2.032 38 K HA -0.168 4.152 4.320 0.000 0.000 0.209 38 K C 2.354 178.992 176.600 0.064 0.000 1.048 38 K CA 1.590 57.922 56.287 0.075 0.000 0.927 38 K CB -0.300 32.230 32.500 0.051 0.000 0.712 38 K HN 0.030 nan 8.250 nan 0.000 0.441 39 S N 0.218 115.939 115.700 0.036 0.000 2.382 39 S HA -0.145 4.326 4.470 0.000 0.000 0.228 39 S C 1.950 176.578 174.600 0.046 0.000 1.027 39 S CA 1.966 60.181 58.200 0.025 0.000 0.991 39 S CB -0.389 62.808 63.200 -0.005 0.000 0.823 39 S HN 0.589 nan 8.310 nan 0.000 0.469 40 S N -0.283 115.458 115.700 0.068 0.000 2.428 40 S HA 0.236 4.706 4.470 0.000 0.000 0.230 40 S C 1.793 176.526 174.600 0.222 0.000 1.014 40 S CA 1.300 59.578 58.200 0.129 0.000 0.957 40 S CB -0.746 62.520 63.200 0.110 0.000 0.784 40 S HN 1.382 nan 8.310 nan 0.000 0.499 41 G N 0.182 109.097 108.800 0.193 0.000 2.176 41 G HA2 -0.100 3.860 3.960 0.000 0.000 0.253 41 G HA3 -0.100 3.860 3.960 0.000 0.000 0.253 41 G C 0.472 175.468 174.900 0.161 0.000 0.979 41 G CA 0.181 45.373 45.100 0.154 0.000 0.641 41 G HN 1.102 nan 8.290 nan 0.000 0.530 42 G N -0.841 108.124 108.800 0.276 0.000 2.890 42 G HA2 0.668 4.629 3.960 0.000 0.000 0.189 42 G HA3 0.668 4.629 3.960 0.000 0.000 0.189 42 G C -0.214 174.772 174.900 0.143 0.000 1.342 42 G CA -0.160 44.969 45.100 0.049 0.000 1.026 42 G HN 0.590 nan 8.290 nan 0.000 0.579 43 R N -0.690 119.820 120.500 0.016 0.000 2.476 43 R HA 0.540 4.880 4.340 0.000 0.000 0.305 43 R C -1.743 174.862 176.300 0.508 0.000 0.965 43 R CA -0.628 55.617 56.100 0.242 0.000 0.867 43 R CB 1.370 31.734 30.300 0.106 0.000 1.176 43 R HN 0.346 nan 8.270 nan 0.000 0.447 44 L N 3.254 124.857 121.223 0.633 0.000 2.317 44 L HA 0.744 5.084 4.340 0.000 0.000 0.281 44 L C -0.656 176.502 176.870 0.481 0.000 1.024 44 L CA -0.056 55.137 54.840 0.589 0.000 0.810 44 L CB 2.062 44.371 42.059 0.418 0.000 1.240 44 L HN 0.728 nan 8.230 nan 0.000 0.427 45 G N 4.342 113.127 108.800 -0.025 0.000 2.609 45 G HA2 0.639 4.599 3.960 0.000 0.000 0.308 45 G HA3 0.639 4.599 3.960 0.000 0.000 0.308 45 G C -1.820 172.978 174.900 -0.170 0.000 1.369 45 G CA -0.397 44.544 45.100 -0.265 0.000 0.958 45 G HN 0.549 nan 8.290 nan 0.000 0.499 46 V N 0.600 120.515 119.914 0.001 0.000 2.841 46 V HA 0.893 5.013 4.120 0.000 0.000 0.310 46 V C -0.148 175.928 176.094 -0.030 0.000 1.090 46 V CA -0.791 61.488 62.300 -0.034 0.000 0.930 46 V CB 1.915 33.759 31.823 0.036 0.000 1.014 46 V HN 1.299 nan 8.190 nan 0.000 0.425 47 A N 3.975 126.747 122.820 -0.080 0.000 2.429 47 A HA 0.833 5.153 4.320 0.000 0.000 0.289 47 A C -1.604 175.942 177.584 -0.064 0.000 1.043 47 A CA -0.369 51.632 52.037 -0.060 0.000 0.722 47 A CB 1.416 20.367 19.000 -0.082 0.000 1.243 47 A HN 1.036 nan 8.150 nan 0.000 0.415 48 L N 3.305 124.505 121.223 -0.039 0.000 2.341 48 L HA 0.841 5.181 4.340 0.000 0.000 0.278 48 L C -1.271 175.572 176.870 -0.044 0.000 1.005 48 L CA -0.373 54.442 54.840 -0.042 0.000 0.818 48 L CB 1.211 43.257 42.059 -0.022 0.000 1.259 48 L HN 0.586 nan 8.230 nan 0.000 0.418 49 I N 4.238 124.771 120.570 -0.063 0.000 2.418 49 I HA 0.316 4.487 4.170 0.000 0.000 0.287 49 I C -1.117 174.951 176.117 -0.081 0.000 1.008 49 I CA -0.561 60.700 61.300 -0.065 0.000 1.104 49 I CB 1.796 39.753 38.000 -0.072 0.000 1.264 49 I HN 0.571 nan 8.210 nan 0.000 0.438 50 D N 4.736 125.095 120.400 -0.069 0.000 2.412 50 D HA 0.098 4.738 4.640 0.000 0.000 0.224 50 D C 1.239 177.491 176.300 -0.079 0.000 1.093 50 D CA -0.315 53.636 54.000 -0.081 0.000 0.850 50 D CB 1.423 42.187 40.800 -0.060 0.000 1.046 50 D HN 0.658 nan 8.370 nan 0.000 0.507 51 T N 0.963 115.457 114.554 -0.101 0.000 3.098 51 T HA 0.003 4.354 4.350 0.000 0.000 0.266 51 T C 1.701 176.362 174.700 -0.064 0.000 1.145 51 T CA 0.722 62.772 62.100 -0.083 0.000 1.092 51 T CB 0.029 68.837 68.868 -0.100 0.000 0.908 51 T HN 0.275 nan 8.240 nan 0.000 0.526 52 A N 2.903 125.683 122.820 -0.067 0.000 1.877 52 A HA -0.040 4.281 4.320 0.000 0.000 0.216 52 A C 1.916 179.478 177.584 -0.036 0.000 1.186 52 A CA 1.650 53.657 52.037 -0.051 0.000 0.620 52 A CB -0.435 18.532 19.000 -0.054 0.000 0.822 52 A HN 0.757 nan 8.150 nan 0.000 0.443 53 D N -3.859 116.520 120.400 -0.035 0.000 2.527 53 D HA 0.095 4.735 4.640 0.000 0.000 0.224 53 D C 0.078 176.363 176.300 -0.025 0.000 1.217 53 D CA -0.010 53.975 54.000 -0.025 0.000 0.819 53 D CB -0.431 40.357 40.800 -0.020 0.000 1.061 53 D HN 0.212 nan 8.370 nan 0.000 0.515 54 N N 0.486 119.166 118.700 -0.032 0.000 2.741 54 N HA -0.150 4.590 4.740 0.000 0.000 0.251 54 N C -0.427 175.067 175.510 -0.026 0.000 1.112 54 N CA 1.491 54.522 53.050 -0.031 0.000 0.750 54 N CB -2.044 36.428 38.487 -0.024 0.000 1.119 54 N HN 0.664 nan 8.380 nan 0.000 0.561 55 T N -1.970 112.569 114.554 -0.025 0.000 2.904 55 T HA 0.512 4.862 4.350 0.000 0.000 0.290 55 T C 0.282 174.969 174.700 -0.021 0.000 1.018 55 T CA -0.489 61.599 62.100 -0.019 0.000 1.075 55 T CB 2.190 71.050 68.868 -0.014 0.000 0.986 55 T HN 0.106 nan 8.240 nan 0.000 0.523 56 Q N 0.821 120.613 119.800 -0.013 0.000 2.377 56 Q HA 0.725 5.065 4.340 0.000 0.000 0.271 56 Q C -0.978 175.021 176.000 -0.001 0.000 1.077 56 Q CA -1.097 54.698 55.803 -0.013 0.000 0.820 56 Q CB 2.646 31.377 28.738 -0.012 0.000 1.347 56 Q HN 0.546 nan 8.270 nan 0.000 0.444 60 Y N 2.328 122.640 120.300 0.020 0.000 2.327 60 Y HA 0.495 5.045 4.550 0.000 0.000 0.325 60 Y C 0.404 176.359 175.900 0.091 0.000 0.999 60 Y CA -0.649 57.479 58.100 0.047 0.000 1.195 60 Y CB 1.210 39.692 38.460 0.037 0.000 1.132 60 Y HN 0.594 nan 8.280 nan 0.000 0.455 61 R N 2.875 123.122 120.500 -0.422 0.000 3.641 61 R HA -0.220 4.120 4.340 0.000 0.000 0.286 61 R C 1.207 177.552 176.300 0.076 0.000 1.153 61 R CA 0.760 56.767 56.100 -0.156 0.000 0.775 61 R CB -1.605 28.685 30.300 -0.018 0.000 1.215 61 R HN 1.001 nan 8.270 nan 0.000 0.474 62 G N 0.277 109.093 108.800 0.026 0.000 2.479 62 G HA2 -0.224 3.736 3.960 0.000 0.000 0.220 62 G HA3 -0.224 3.736 3.960 0.000 0.000 0.220 62 G C 0.791 175.740 174.900 0.082 0.000 1.115 62 G CA 0.963 46.097 45.100 0.056 0.000 0.757 62 G HN 0.365 nan 8.290 nan 0.000 0.560 63 D N 0.048 120.488 120.400 0.067 0.000 2.440 63 D HA 0.133 4.773 4.640 0.000 0.000 0.216 63 D C 0.340 176.679 176.300 0.065 0.000 1.150 63 D CA -0.009 54.028 54.000 0.061 0.000 0.832 63 D CB 0.650 41.465 40.800 0.025 0.000 0.992 63 D HN 0.401 nan 8.370 nan 0.000 0.502 64 E N 0.906 121.173 120.200 0.110 0.000 2.277 64 E HA 0.331 4.681 4.350 0.000 0.000 0.274 64 E C 0.170 176.811 176.600 0.068 0.000 1.022 64 E CA -0.537 55.873 56.400 0.017 0.000 0.853 64 E CB 1.919 31.569 29.700 -0.083 0.000 1.086 64 E HN -0.138 nan 8.360 nan 0.000 0.397 65 R N 1.773 122.221 120.500 -0.087 0.000 2.441 65 R HA 0.377 4.717 4.340 0.000 0.000 0.284 65 R C -0.793 175.369 176.300 -0.231 0.000 1.070 65 R CA 0.027 56.111 56.100 -0.028 0.000 1.047 65 R CB 0.516 30.776 30.300 -0.066 0.000 1.016 65 R HN 0.324 nan 8.270 nan 0.000 0.477 66 F N 1.954 121.900 119.950 -0.007 0.000 2.599 66 F HA 0.372 4.899 4.527 0.000 0.000 0.311 66 F C -2.077 173.599 175.800 -0.207 0.000 1.076 66 F CA -2.847 55.102 58.000 -0.085 0.000 0.937 66 F CB 1.939 40.926 39.000 -0.021 0.000 1.282 66 F HN 0.313 nan 8.300 nan 0.000 0.460 67 P HA 0.252 nan 4.420 nan 0.000 0.276 67 P C 0.357 177.502 177.300 -0.259 0.000 1.243 67 P CA -0.002 63.017 63.100 -0.135 0.000 0.768 67 P CB 0.617 32.254 31.700 -0.104 0.000 0.856 68 M N 1.157 120.611 119.600 -0.243 0.000 2.200 68 M HA -0.104 4.376 4.480 0.000 0.000 0.265 68 M C 0.967 177.176 176.300 -0.151 0.000 1.066 68 M CA 1.069 56.208 55.300 -0.268 0.000 1.127 68 M CB -0.654 31.896 32.600 -0.083 0.000 1.379 68 M HN 0.420 nan 8.290 nan 0.000 0.420 69 C N -1.059 118.190 119.300 -0.086 0.000 0.168 69 C HA -0.265 4.196 4.460 0.000 0.000 0.017 69 C C 2.140 177.141 174.990 0.018 0.000 0.171 69 C CA 0.551 59.552 59.018 -0.029 0.000 0.499 69 C CB -1.794 25.929 27.740 -0.028 0.000 3.212 69 C HN 0.568 nan 8.230 nan 0.000 1.118 70 S N 0.904 116.627 115.700 0.038 0.000 2.537 70 S HA -0.118 4.353 4.470 0.000 0.000 0.240 70 S C 1.634 176.294 174.600 0.100 0.000 0.981 70 S CA 1.753 59.994 58.200 0.068 0.000 0.948 70 S CB -0.466 62.774 63.200 0.066 0.000 0.759 70 S HN 0.982 nan 8.310 nan 0.000 0.531 71 T N 0.109 114.732 114.554 0.115 0.000 3.035 71 T HA -0.056 4.294 4.350 0.000 0.000 0.268 71 T C 1.834 176.661 174.700 0.212 0.000 1.109 71 T CA 1.124 63.330 62.100 0.176 0.000 1.119 71 T CB -0.480 68.549 68.868 0.269 0.000 0.900 71 T HN 0.457 nan 8.240 nan 0.000 0.503 72 S N 1.462 117.284 115.700 0.204 0.000 2.474 72 S HA 0.003 4.473 4.470 0.000 0.000 0.235 72 S C 1.862 176.612 174.600 0.249 0.000 0.997 72 S CA 0.307 58.693 58.200 0.310 0.000 0.949 72 S CB -0.473 62.865 63.200 0.230 0.000 0.766 72 S HN 0.584 nan 8.310 nan 0.000 0.517 73 K N 0.818 121.315 120.400 0.162 0.000 2.209 73 K HA 0.024 4.344 4.320 0.000 0.000 0.204 73 K C 1.840 178.502 176.600 0.103 0.000 1.048 73 K CA 1.130 57.485 56.287 0.112 0.000 0.940 73 K CB -0.400 32.148 32.500 0.080 0.000 0.729 73 K HN 0.290 nan 8.250 nan 0.000 0.451 74 V N 1.113 121.105 119.914 0.131 0.000 2.427 74 V HA -0.241 3.879 4.120 0.000 0.000 0.248 74 V C 2.215 178.371 176.094 0.104 0.000 1.051 74 V CA 1.489 63.863 62.300 0.123 0.000 1.048 74 V CB -0.278 31.625 31.823 0.135 0.000 0.666 74 V HN 0.321 nan 8.190 nan 0.000 0.456 75 M N 0.624 120.282 119.600 0.097 0.000 2.132 75 M HA -0.025 4.455 4.480 0.000 0.000 0.263 75 M C 2.047 178.358 176.300 0.019 0.000 1.065 75 M CA 2.070 57.380 55.300 0.018 0.000 1.122 75 M CB -0.642 31.774 32.600 -0.307 0.000 1.365 75 M HN 0.256 nan 8.290 nan 0.000 0.411 76 A N -0.339 122.513 122.820 0.053 0.000 1.877 76 A HA 0.049 4.369 4.320 0.000 0.000 0.216 76 A C 2.352 179.901 177.584 -0.059 0.000 1.186 76 A CA 1.960 54.003 52.037 0.010 0.000 0.620 76 A CB -1.431 17.600 19.000 0.052 0.000 0.822 76 A HN 0.602 nan 8.150 nan 0.000 0.443 77 A N -0.146 122.663 122.820 -0.019 0.000 1.902 77 A HA 0.157 4.477 4.320 0.000 0.000 0.217 77 A C 2.495 180.074 177.584 -0.008 0.000 1.181 77 A CA 2.109 54.142 52.037 -0.007 0.000 0.623 77 A CB -0.998 18.023 19.000 0.034 0.000 0.818 77 A HN 1.064 nan 8.150 nan 0.000 0.443 78 A N -0.174 122.619 122.820 -0.045 0.000 1.933 78 A HA 0.176 4.496 4.320 0.000 0.000 0.218 78 A C 2.485 179.669 177.584 -0.666 0.000 1.175 78 A CA 1.989 53.946 52.037 -0.134 0.000 0.628 78 A CB -0.956 18.097 19.000 0.088 0.000 0.814 78 A HN 1.046 nan 8.150 nan 0.000 0.444 79 A N -0.551 121.680 122.820 -0.982 0.000 1.902 79 A HA -0.020 4.300 4.320 0.000 0.000 0.217 79 A C 2.206 179.445 177.584 -0.575 0.000 1.181 79 A CA 1.840 53.072 52.037 -1.342 0.000 0.623 79 A CB -0.870 17.727 19.000 -0.671 0.000 0.818 79 A HN 0.398 nan 8.150 nan 0.000 0.443 80 V N -0.066 119.671 119.914 -0.296 0.000 2.427 80 V HA -0.209 3.911 4.120 0.000 0.000 0.248 80 V C 2.517 178.558 176.094 -0.088 0.000 1.051 80 V CA 1.684 63.904 62.300 -0.133 0.000 1.048 80 V CB -0.681 31.106 31.823 -0.059 0.000 0.666 80 V HN 0.555 nan 8.190 nan 0.000 0.456 81 L N -0.013 121.164 121.223 -0.078 0.000 2.046 81 L HA -0.197 4.143 4.340 0.000 0.000 0.208 81 L C 2.631 179.472 176.870 -0.049 0.000 1.077 81 L CA 1.668 56.499 54.840 -0.016 0.000 0.747 81 L CB -0.519 41.553 42.059 0.021 0.000 0.896 81 L HN 0.302 nan 8.230 nan 0.000 0.432 82 K N 0.459 120.781 120.400 -0.131 0.000 2.026 82 K HA -0.213 4.108 4.320 0.000 0.000 0.208 82 K C 2.037 178.629 176.600 -0.014 0.000 1.048 82 K CA 1.641 57.907 56.287 -0.036 0.000 0.929 82 K CB -0.240 32.257 32.500 -0.004 0.000 0.713 82 K HN 0.296 nan 8.250 nan 0.000 0.439 83 Q N -0.047 119.721 119.800 -0.053 0.000 2.096 83 Q HA -0.133 4.207 4.340 0.000 0.000 0.204 83 Q C 1.971 177.969 176.000 -0.003 0.000 0.982 83 Q CA 1.892 57.685 55.803 -0.018 0.000 0.850 83 Q CB -0.251 28.469 28.738 -0.029 0.000 0.901 83 Q HN 0.568 nan 8.270 nan 0.000 0.422 84 S N 0.267 115.965 115.700 -0.004 0.000 2.507 84 S HA -0.128 4.342 4.470 0.000 0.000 0.235 84 S C 1.438 176.043 174.600 0.009 0.000 0.988 84 S CA 0.780 58.984 58.200 0.007 0.000 0.944 84 S CB -0.078 63.131 63.200 0.016 0.000 0.762 84 S HN 0.318 nan 8.310 nan 0.000 0.526 85 E N 1.174 121.381 120.200 0.012 0.000 2.204 85 E HA -0.092 4.258 4.350 0.000 0.000 0.195 85 E C 1.748 178.357 176.600 0.016 0.000 0.990 85 E CA 1.557 57.967 56.400 0.017 0.000 0.821 85 E CB -0.151 29.566 29.700 0.029 0.000 0.750 85 E HN 0.919 nan 8.360 nan 0.000 0.477 86 T N -2.804 111.759 114.554 0.016 0.000 3.054 86 T HA 0.155 4.505 4.350 0.000 0.000 0.255 86 T C 0.580 175.287 174.700 0.011 0.000 1.035 86 T CA -0.321 61.788 62.100 0.015 0.000 0.941 86 T CB 0.394 69.272 68.868 0.018 0.000 1.026 86 T HN -0.098 nan 8.240 nan 0.000 0.533 87 Q N 0.680 120.486 119.800 0.010 0.000 3.244 87 Q HA 0.370 4.710 4.340 0.000 0.000 0.249 87 Q C 0.040 176.045 176.000 0.009 0.000 0.951 87 Q CA -0.505 55.303 55.803 0.009 0.000 0.740 87 Q CB 1.439 30.181 28.738 0.008 0.000 1.334 87 Q HN 0.018 nan 8.270 nan 0.000 0.448 88 K N 0.321 120.725 120.400 0.008 0.000 2.173 88 K HA -0.193 4.127 4.320 0.000 0.000 0.207 88 K C 1.525 178.130 176.600 0.009 0.000 1.046 88 K CA 1.482 57.773 56.287 0.007 0.000 0.929 88 K CB 0.212 32.715 32.500 0.005 0.000 0.720 88 K HN 0.314 nan 8.250 nan 0.000 0.453 89 Q N -0.440 119.366 119.800 0.010 0.000 2.319 89 Q HA 0.118 4.458 4.340 0.000 0.000 0.202 89 Q C 1.578 177.586 176.000 0.014 0.000 0.896 89 Q CA 0.001 55.811 55.803 0.011 0.000 0.942 89 Q CB 0.205 28.948 28.738 0.008 0.000 1.083 89 Q HN 0.198 nan 8.270 nan 0.000 0.510 90 L N 0.539 121.770 121.223 0.014 0.000 2.013 90 L HA -0.193 4.147 4.340 0.000 0.000 0.212 90 L C 1.843 178.727 176.870 0.023 0.000 1.073 90 L CA 1.768 56.617 54.840 0.015 0.000 0.753 90 L CB -0.607 41.459 42.059 0.012 0.000 0.890 90 L HN 0.214 nan 8.230 nan 0.000 0.432 91 L N -0.336 120.910 121.223 0.039 0.000 2.187 91 L HA -0.197 4.143 4.340 0.000 0.000 0.213 91 L C 1.445 178.345 176.870 0.050 0.000 1.100 91 L CA 0.959 55.838 54.840 0.066 0.000 0.765 91 L CB -0.687 41.437 42.059 0.108 0.000 0.904 91 L HN 0.438 nan 8.230 nan 0.000 0.437 92 N N -0.217 118.503 118.700 0.033 0.000 2.322 92 N HA -0.030 4.710 4.740 0.000 0.000 0.194 92 N C 0.531 176.045 175.510 0.008 0.000 1.126 92 N CA 0.140 53.203 53.050 0.021 0.000 0.845 92 N CB 0.197 38.696 38.487 0.020 0.000 0.976 92 N HN 0.412 nan 8.380 nan 0.000 0.475 93 Q N 2.216 122.019 119.800 0.005 0.000 2.281 93 Q HA 0.157 4.497 4.340 0.000 0.000 0.267 93 Q C -2.525 173.468 176.000 -0.012 0.000 1.053 93 Q CA -1.466 54.336 55.803 -0.002 0.000 0.905 93 Q CB 0.777 29.515 28.738 -0.001 0.000 1.195 93 Q HN -0.025 nan 8.270 nan 0.000 0.398 94 P HA 0.049 nan 4.420 nan 0.000 0.276 94 P C -1.345 175.940 177.300 -0.025 0.000 1.230 94 P CA -0.131 62.953 63.100 -0.026 0.000 0.776 94 P CB 0.987 32.675 31.700 -0.020 0.000 0.888 95 V N 3.721 123.613 119.914 -0.036 0.000 2.448 95 V HA 0.206 4.326 4.120 0.000 0.000 0.295 95 V C 0.394 176.471 176.094 -0.028 0.000 1.025 95 V CA -0.710 61.573 62.300 -0.029 0.000 0.859 95 V CB 1.492 33.295 31.823 -0.034 0.000 0.988 95 V HN 0.499 nan 8.190 nan 0.000 0.431 96 E N 4.264 124.455 120.200 -0.015 0.000 2.392 96 E HA 0.235 4.585 4.350 0.000 0.000 0.264 96 E C -0.872 175.724 176.600 -0.007 0.000 1.024 96 E CA -0.169 56.226 56.400 -0.008 0.000 0.903 96 E CB 0.860 30.559 29.700 -0.003 0.000 0.963 96 E HN 0.339 nan 8.360 nan 0.000 0.432 97 I N 3.594 124.166 120.570 0.003 0.000 2.390 97 I HA 0.198 4.369 4.170 0.000 0.000 0.283 97 I C 0.035 176.157 176.117 0.009 0.000 1.016 97 I CA -0.465 60.839 61.300 0.007 0.000 1.151 97 I CB 0.876 38.891 38.000 0.025 0.000 1.293 97 I HN 0.322 nan 8.210 nan 0.000 0.458 98 K N 6.841 127.243 120.400 0.003 0.000 2.087 98 K HA 0.393 4.713 4.320 0.000 0.000 0.255 98 K C -1.610 174.990 176.600 -0.000 0.000 0.988 98 K CA -1.435 54.854 56.287 0.002 0.000 0.915 98 K CB 1.012 33.513 32.500 0.001 0.000 1.043 98 K HN 0.122 nan 8.250 nan 0.000 0.457 99 P HA -0.246 nan 4.420 nan 0.000 0.216 99 P C 0.696 177.994 177.300 -0.003 0.000 1.150 99 P CA 1.411 64.508 63.100 -0.004 0.000 0.843 99 P CB 0.139 31.837 31.700 -0.005 0.000 0.787 100 A N -0.792 122.027 122.820 -0.001 0.000 2.168 100 A HA -0.129 4.191 4.320 0.000 0.000 0.215 100 A C 1.673 179.258 177.584 0.001 0.000 1.152 100 A CA 1.308 53.345 52.037 0.000 0.000 0.716 100 A CB -0.963 18.037 19.000 0.001 0.000 0.794 100 A HN 0.087 nan 8.150 nan 0.000 0.465 101 D N -0.047 120.353 120.400 0.000 0.000 2.277 101 D HA 0.037 4.677 4.640 0.000 0.000 0.208 101 D C 0.634 176.934 176.300 0.000 0.000 0.962 101 D CA 0.312 54.312 54.000 0.000 0.000 0.865 101 D CB -0.165 40.634 40.800 -0.001 0.000 0.939 101 D HN 0.395 nan 8.370 nan 0.000 0.510 102 L N 1.587 122.809 121.223 -0.003 0.000 2.453 102 L HA 0.063 4.403 4.340 0.000 0.000 0.272 102 L C 1.135 178.008 176.870 0.005 0.000 1.182 102 L CA -0.351 54.486 54.840 -0.005 0.000 0.858 102 L CB 0.770 42.822 42.059 -0.012 0.000 1.120 102 L HN -0.134 nan 8.230 nan 0.000 0.474 103 V N 0.551 120.473 119.914 0.012 0.000 6.154 103 V HA 0.321 4.441 4.120 0.000 0.000 0.274 103 V C 1.124 177.243 176.094 0.042 0.000 1.592 103 V CA 0.026 62.342 62.300 0.027 0.000 0.638 103 V CB 0.431 32.275 31.823 0.035 0.000 1.458 103 V HN 0.830 nan 8.190 nan 0.000 0.391 104 N N -0.756 117.985 118.700 0.068 0.000 2.416 104 N HA 0.008 4.748 4.740 0.000 0.000 0.177 104 N C -0.018 175.599 175.510 0.180 0.000 1.036 104 N CA 0.838 53.945 53.050 0.096 0.000 0.901 104 N CB 0.169 38.708 38.487 0.086 0.000 0.976 104 N HN 0.854 nan 8.380 nan 0.000 0.444 105 Y N 0.686 120.994 120.300 0.014 0.000 2.301 105 Y HA 0.353 4.903 4.550 0.000 0.000 0.325 105 Y C -1.375 174.536 175.900 0.017 0.000 1.103 105 Y CA -0.971 57.140 58.100 0.018 0.000 1.182 105 Y CB 0.811 39.287 38.460 0.027 0.000 1.139 105 Y HN -0.047 nan 8.280 nan 0.000 0.443 106 N N 7.937 126.424 118.700 -0.355 0.000 2.642 106 N HA 0.133 4.873 4.740 0.000 0.000 0.308 106 N C -2.490 172.807 175.510 -0.356 0.000 1.914 106 N CA -1.165 51.711 53.050 -0.289 0.000 0.893 106 N CB 1.005 39.414 38.487 -0.129 0.000 1.322 106 N HN 0.509 nan 8.380 nan 0.000 0.490 107 P HA -0.130 nan 4.420 nan 0.000 0.217 107 P C 1.153 178.275 177.300 -0.298 0.000 1.151 107 P CA 1.091 63.940 63.100 -0.418 0.000 0.849 107 P CB 0.584 32.019 31.700 -0.441 0.000 0.787 108 I N -0.717 119.694 120.570 -0.265 0.000 2.947 108 I HA 0.088 4.258 4.170 0.000 0.000 0.263 108 I C 2.641 178.736 176.117 -0.036 0.000 1.130 108 I CA 0.736 61.927 61.300 -0.182 0.000 1.448 108 I CB -2.047 35.837 38.000 -0.193 0.000 1.222 108 I HN -0.118 nan 8.210 nan 0.000 0.453 109 A N 1.874 124.665 122.820 -0.048 0.000 1.978 109 A HA -0.226 4.094 4.320 0.000 0.000 0.220 109 A C 2.142 179.727 177.584 0.001 0.000 1.170 109 A CA 1.934 53.977 52.037 0.010 0.000 0.636 109 A CB -0.848 18.134 19.000 -0.030 0.000 0.810 109 A HN 0.680 nan 8.150 nan 0.000 0.448 110 E N -0.427 119.733 120.200 -0.067 0.000 2.268 110 E HA -0.174 4.176 4.350 0.000 0.000 0.195 110 E C 1.098 177.629 176.600 -0.114 0.000 0.995 110 E CA 1.017 57.370 56.400 -0.079 0.000 0.836 110 E CB -0.157 29.486 29.700 -0.096 0.000 0.763 110 E HN 0.340 nan 8.360 nan 0.000 0.491 111 K N 0.501 120.794 120.400 -0.177 0.000 2.486 111 K HA -0.005 4.315 4.320 0.000 0.000 0.194 111 K C 0.580 176.832 176.600 -0.579 0.000 1.033 111 K CA 0.580 56.653 56.287 -0.357 0.000 1.004 111 K CB 0.081 32.316 32.500 -0.441 0.000 0.798 111 K HN 0.459 nan 8.250 nan 0.000 0.495 112 H N -0.277 118.756 119.070 -0.061 0.000 2.649 112 H HA 0.168 4.724 4.556 0.000 0.000 0.258 112 H C -0.206 175.099 175.328 -0.039 0.000 1.165 112 H CA -0.423 55.597 56.048 -0.047 0.000 1.006 112 H CB 0.517 30.250 29.762 -0.049 0.000 1.743 112 H HN -0.217 nan 8.280 nan 0.000 0.609 113 V N 2.669 122.592 119.914 0.015 0.000 2.673 113 V HA -0.120 4.000 4.120 0.000 0.000 0.303 113 V C 1.075 177.174 176.094 0.008 0.000 1.046 113 V CA 0.380 62.684 62.300 0.008 0.000 1.126 113 V CB 0.268 32.082 31.823 -0.015 0.000 0.934 113 V HN 0.669 nan 8.190 nan 0.000 0.487 114 N N 2.540 121.247 118.700 0.012 0.000 2.753 114 N HA -0.160 4.580 4.740 0.000 0.000 0.251 114 N C 0.296 175.816 175.510 0.018 0.000 1.097 114 N CA 1.293 54.349 53.050 0.009 0.000 0.786 114 N CB -0.892 37.595 38.487 0.001 0.000 1.137 114 N HN 0.955 nan 8.380 nan 0.000 0.566 115 G N -1.387 107.436 108.800 0.038 0.000 3.252 115 G HA2 0.763 4.723 3.960 0.000 0.000 0.181 115 G HA3 0.763 4.723 3.960 0.000 0.000 0.181 115 G C -0.301 174.628 174.900 0.048 0.000 1.187 115 G CA 0.546 45.680 45.100 0.058 0.000 0.886 115 G HN 0.401 nan 8.290 nan 0.000 0.615 116 T N -3.093 111.490 114.554 0.048 0.000 2.816 116 T HA 0.738 5.088 4.350 0.000 0.000 0.299 116 T C -0.881 173.732 174.700 -0.145 0.000 1.230 116 T CA -0.701 61.384 62.100 -0.025 0.000 1.007 116 T CB 1.976 70.829 68.868 -0.026 0.000 1.289 116 T HN 0.464 nan 8.240 nan 0.000 0.508 117 M N 2.172 121.674 119.600 -0.163 0.000 2.277 117 M HA 0.382 4.862 4.480 0.000 0.000 0.282 117 M C -0.049 176.170 176.300 -0.135 0.000 1.074 117 M CA -0.733 54.419 55.300 -0.247 0.000 0.954 117 M CB 2.834 35.271 32.600 -0.273 0.000 1.672 117 M HN 1.064 nan 8.290 nan 0.000 0.471 118 T N -0.619 113.866 114.554 -0.114 0.000 2.813 118 T HA 0.361 4.711 4.350 0.000 0.000 0.297 118 T C 1.124 175.789 174.700 -0.059 0.000 1.036 118 T CA -0.666 61.398 62.100 -0.060 0.000 1.044 118 T CB 0.821 69.671 68.868 -0.030 0.000 0.993 118 T HN 0.662 nan 8.240 nan 0.000 0.535 119 L N 0.975 122.180 121.223 -0.031 0.000 2.191 119 L HA -0.032 4.308 4.340 0.000 0.000 0.212 119 L C 3.068 179.917 176.870 -0.035 0.000 1.103 119 L CA 1.451 56.271 54.840 -0.033 0.000 0.769 119 L CB -0.897 41.157 42.059 -0.008 0.000 0.908 119 L HN 0.959 nan 8.230 nan 0.000 0.438 120 A N -0.177 122.659 122.820 0.028 0.000 1.898 120 A HA -0.189 4.131 4.320 0.000 0.000 0.216 120 A C 2.165 179.721 177.584 -0.047 0.000 1.181 120 A CA 1.404 53.508 52.037 0.113 0.000 0.620 120 A CB -0.301 18.834 19.000 0.225 0.000 0.819 120 A HN 0.416 nan 8.150 nan 0.000 0.442 121 E N -0.219 119.944 120.200 -0.062 0.000 2.106 121 E HA -0.087 4.263 4.350 0.000 0.000 0.192 121 E C 1.884 178.382 176.600 -0.171 0.000 0.984 121 E CA 0.929 57.263 56.400 -0.110 0.000 0.806 121 E CB -0.220 29.399 29.700 -0.134 0.000 0.750 121 E HN 0.606 nan 8.360 nan 0.000 0.458 122 L N 0.442 121.565 121.223 -0.167 0.000 2.093 122 L HA -0.151 4.189 4.340 0.000 0.000 0.208 122 L C 2.465 179.194 176.870 -0.234 0.000 1.085 122 L CA 0.762 55.504 54.840 -0.162 0.000 0.755 122 L CB -0.190 41.798 42.059 -0.119 0.000 0.904 122 L HN 0.053 nan 8.230 nan 0.000 0.435 123 S N -0.065 115.418 115.700 -0.361 0.000 2.356 123 S HA -0.165 4.305 4.470 0.000 0.000 0.223 123 S C 2.208 176.322 174.600 -0.810 0.000 1.032 123 S CA 1.224 59.053 58.200 -0.619 0.000 1.005 123 S CB -0.315 62.304 63.200 -0.969 0.000 0.867 123 S HN 0.491 nan 8.310 nan 0.000 0.449 124 A N 1.578 123.867 122.820 -0.885 0.000 1.902 124 A HA 0.078 4.398 4.320 0.000 0.000 0.217 124 A C 2.345 179.803 177.584 -0.210 0.000 1.181 124 A CA 1.774 53.416 52.037 -0.659 0.000 0.623 124 A CB -1.083 17.723 19.000 -0.322 0.000 0.818 124 A HN 0.515 nan 8.150 nan 0.000 0.443 125 A N -0.201 122.540 122.820 -0.131 0.000 1.898 125 A HA 0.183 4.503 4.320 0.000 0.000 0.216 125 A C 2.513 180.116 177.584 0.032 0.000 1.181 125 A CA 2.065 54.109 52.037 0.013 0.000 0.620 125 A CB -1.014 17.952 19.000 -0.057 0.000 0.819 125 A HN 1.040 nan 8.150 nan 0.000 0.442 126 A N -0.368 122.415 122.820 -0.062 0.000 1.902 126 A HA -0.004 4.316 4.320 0.000 0.000 0.217 126 A C 2.182 179.765 177.584 -0.001 0.000 1.181 126 A CA 1.535 53.558 52.037 -0.023 0.000 0.623 126 A CB -0.523 18.440 19.000 -0.061 0.000 0.818 126 A HN 0.465 nan 8.150 nan 0.000 0.443 127 L N -1.340 119.842 121.223 -0.069 0.000 2.127 127 L HA -0.127 4.213 4.340 0.000 0.000 0.203 127 L C 2.691 179.564 176.870 0.005 0.000 1.080 127 L CA 1.178 56.006 54.840 -0.021 0.000 0.768 127 L CB -0.482 41.553 42.059 -0.040 0.000 0.924 127 L HN 0.453 nan 8.230 nan 0.000 0.444 128 Q N -1.563 118.228 119.800 -0.016 0.000 2.398 128 Q HA -0.032 4.308 4.340 0.000 0.000 0.204 128 Q C 0.847 176.676 176.000 -0.285 0.000 0.932 128 Q CA 0.891 56.631 55.803 -0.106 0.000 0.916 128 Q CB 0.422 29.103 28.738 -0.096 0.000 1.024 128 Q HN 0.503 nan 8.270 nan 0.000 0.504 129 Y N -1.430 118.896 120.300 0.044 0.000 2.499 129 Y HA 0.227 4.777 4.550 0.000 0.000 0.253 129 Y C 0.628 176.632 175.900 0.174 0.000 1.105 129 Y CA -0.229 57.928 58.100 0.094 0.000 1.240 129 Y CB 1.302 39.791 38.460 0.049 0.000 1.289 129 Y HN -0.177 nan 8.280 nan 0.000 0.534 130 S N 1.727 117.566 115.700 0.231 0.000 3.749 130 S HA -0.211 4.259 4.470 0.000 0.000 0.348 130 S C -0.237 174.538 174.600 0.291 0.000 1.045 130 S CA 0.563 58.892 58.200 0.215 0.000 1.051 130 S CB -1.290 62.021 63.200 0.185 0.000 0.898 130 S HN 0.563 nan 8.310 nan 0.000 0.472 131 D N 0.765 121.278 120.400 0.189 0.000 2.401 131 D HA 0.116 4.756 4.640 0.000 0.000 0.254 131 D C 1.219 177.573 176.300 0.090 0.000 1.192 131 D CA -0.100 53.948 54.000 0.080 0.000 0.885 131 D CB 0.412 41.203 40.800 -0.016 0.000 1.147 131 D HN 0.381 nan 8.370 nan 0.000 0.478 132 N N 2.117 120.887 118.700 0.116 0.000 2.354 132 N HA -0.085 4.655 4.740 0.000 0.000 0.179 132 N C 1.486 177.022 175.510 0.042 0.000 1.021 132 N CA 0.704 53.809 53.050 0.093 0.000 0.887 132 N CB 0.043 38.603 38.487 0.123 0.000 0.974 132 N HN 0.426 nan 8.380 nan 0.000 0.437 133 T N 0.764 115.328 114.554 0.015 0.000 2.777 133 T HA -0.008 4.342 4.350 0.000 0.000 0.266 133 T C 1.969 176.664 174.700 -0.009 0.000 1.040 133 T CA 1.207 63.306 62.100 -0.000 0.000 1.141 133 T CB -0.261 68.597 68.868 -0.016 0.000 0.868 133 T HN 0.285 nan 8.240 nan 0.000 0.444 134 A N 1.634 124.443 122.820 -0.019 0.000 1.908 134 A HA -0.149 4.171 4.320 0.000 0.000 0.218 134 A C 2.250 179.818 177.584 -0.026 0.000 1.181 134 A CA 2.099 54.114 52.037 -0.036 0.000 0.627 134 A CB -0.706 18.263 19.000 -0.051 0.000 0.818 134 A HN 0.447 nan 8.150 nan 0.000 0.445 135 M N 0.486 120.085 119.600 -0.002 0.000 2.117 135 M HA -0.119 4.361 4.480 0.000 0.000 0.262 135 M C 1.350 177.657 176.300 0.013 0.000 1.065 135 M CA 2.051 57.357 55.300 0.011 0.000 1.114 135 M CB -0.839 31.783 32.600 0.037 0.000 1.361 135 M HN 0.364 nan 8.290 nan 0.000 0.408 136 N N 0.263 118.972 118.700 0.014 0.000 2.223 136 N HA -0.130 4.610 4.740 0.000 0.000 0.185 136 N C 1.492 177.004 175.510 0.005 0.000 1.016 136 N CA 0.995 54.054 53.050 0.014 0.000 0.863 136 N CB -0.281 38.214 38.487 0.014 0.000 0.983 136 N HN 0.365 nan 8.380 nan 0.000 0.429 137 K N 0.626 121.022 120.400 -0.007 0.000 2.103 137 K HA 0.089 4.409 4.320 0.000 0.000 0.204 137 K C 2.060 178.651 176.600 -0.016 0.000 1.052 137 K CA 0.322 56.601 56.287 -0.014 0.000 0.945 137 K CB -0.331 32.152 32.500 -0.027 0.000 0.722 137 K HN 0.259 nan 8.250 nan 0.000 0.443 138 L N 0.449 121.661 121.223 -0.020 0.000 2.056 138 L HA -0.102 4.238 4.340 0.000 0.000 0.207 138 L C 2.389 179.257 176.870 -0.004 0.000 1.078 138 L CA 0.948 55.774 54.840 -0.022 0.000 0.749 138 L CB -0.433 41.607 42.059 -0.031 0.000 0.901 138 L HN 0.052 nan 8.230 nan 0.000 0.433 139 I N 0.078 120.655 120.570 0.013 0.000 2.226 139 I HA -0.285 3.885 4.170 0.000 0.000 0.245 139 I C 2.834 178.964 176.117 0.021 0.000 1.100 139 I CA 1.179 62.496 61.300 0.029 0.000 1.374 139 I CB -0.466 37.557 38.000 0.039 0.000 1.057 139 I HN 0.201 nan 8.210 nan 0.000 0.413 140 A N 0.376 123.203 122.820 0.013 0.000 1.902 140 A HA -0.304 4.016 4.320 0.000 0.000 0.217 140 A C 2.241 179.829 177.584 0.007 0.000 1.181 140 A CA 2.074 54.117 52.037 0.010 0.000 0.623 140 A CB -0.670 18.333 19.000 0.005 0.000 0.818 140 A HN 0.457 nan 8.150 nan 0.000 0.443 141 Q N 0.111 119.911 119.800 -0.000 0.000 2.170 141 Q HA -0.043 4.297 4.340 0.000 0.000 0.203 141 Q C 1.449 177.449 176.000 -0.000 0.000 0.976 141 Q CA 1.646 57.447 55.803 -0.004 0.000 0.858 141 Q CB -0.558 28.172 28.738 -0.014 0.000 0.907 141 Q HN 0.640 nan 8.270 nan 0.000 0.433 142 L N -1.273 119.953 121.223 0.005 0.000 2.592 142 L HA 0.309 4.649 4.340 0.000 0.000 0.227 142 L C 1.115 178.002 176.870 0.029 0.000 1.127 142 L CA 0.358 55.206 54.840 0.014 0.000 0.884 142 L CB -0.077 41.992 42.059 0.017 0.000 1.065 142 L HN 0.481 nan 8.230 nan 0.000 0.457 143 G N -0.243 108.572 108.800 0.025 0.000 2.141 143 G HA2 -0.030 3.930 3.960 0.000 0.000 0.242 143 G HA3 -0.030 3.930 3.960 0.000 0.000 0.242 143 G C 0.514 175.433 174.900 0.033 0.000 0.982 143 G CA -0.068 45.049 45.100 0.028 0.000 0.662 143 G HN 0.856 nan 8.290 nan 0.000 0.527 144 G N -1.818 107.004 108.800 0.037 0.000 2.423 144 G HA2 0.332 4.292 3.960 0.000 0.000 0.684 144 G HA3 0.332 4.292 3.960 0.000 0.000 0.684 144 G C -1.227 173.708 174.900 0.058 0.000 1.309 144 G CA 0.149 45.273 45.100 0.041 0.000 0.950 144 G HN 0.414 nan 8.290 nan 0.000 0.587 145 P HA -0.054 nan 4.420 nan 0.000 0.216 145 P C 2.070 179.433 177.300 0.106 0.000 1.150 145 P CA 2.339 65.488 63.100 0.081 0.000 0.843 145 P CB -0.073 31.659 31.700 0.053 0.000 0.787 146 G N -0.613 108.235 108.800 0.081 0.000 2.448 146 G HA2 -0.203 3.757 3.960 0.000 0.000 0.219 146 G HA3 -0.203 3.757 3.960 0.000 0.000 0.219 146 G C 1.711 176.675 174.900 0.107 0.000 1.127 146 G CA 0.864 46.017 45.100 0.088 0.000 0.766 146 G HN 0.380 nan 8.290 nan 0.000 0.552 147 G N 0.257 109.117 108.800 0.099 0.000 2.421 147 G HA2 -0.048 3.912 3.960 0.000 0.000 0.217 147 G HA3 -0.048 3.912 3.960 0.000 0.000 0.217 147 G C 1.692 176.679 174.900 0.144 0.000 1.143 147 G CA 1.065 46.227 45.100 0.102 0.000 0.784 147 G HN 0.320 nan 8.290 nan 0.000 0.541 148 V N 1.027 121.043 119.914 0.170 0.000 2.379 148 V HA -0.140 3.981 4.120 0.000 0.000 0.245 148 V C 3.095 179.362 176.094 0.289 0.000 1.044 148 V CA 2.236 64.671 62.300 0.225 0.000 1.036 148 V CB -0.976 31.016 31.823 0.282 0.000 0.664 148 V HN 0.343 nan 8.190 nan 0.000 0.453 149 T N 0.769 115.527 114.554 0.341 0.000 2.746 149 T HA -0.160 4.190 4.350 0.000 0.000 0.267 149 T C 2.106 176.921 174.700 0.193 0.000 1.039 149 T CA 1.619 63.933 62.100 0.358 0.000 1.142 149 T CB -0.462 68.562 68.868 0.260 0.000 0.866 149 T HN 0.558 nan 8.240 nan 0.000 0.444 150 A N 1.220 124.135 122.820 0.158 0.000 1.908 150 A HA -0.069 4.251 4.320 0.000 0.000 0.218 150 A C 2.007 179.656 177.584 0.108 0.000 1.181 150 A CA 1.481 53.586 52.037 0.113 0.000 0.627 150 A CB -0.960 18.105 19.000 0.108 0.000 0.818 150 A HN 0.496 nan 8.150 nan 0.000 0.445 151 F N 1.091 121.043 119.950 0.003 0.000 2.134 151 F HA -0.023 4.504 4.527 0.000 0.000 0.299 151 F C 2.472 178.233 175.800 -0.065 0.000 1.097 151 F CA 0.980 58.962 58.000 -0.031 0.000 1.264 151 F CB -0.669 38.303 39.000 -0.048 0.000 1.001 151 F HN 0.252 nan 8.300 nan 0.000 0.479 152 A N 1.334 123.990 122.820 -0.274 0.000 1.873 152 A HA -0.221 4.099 4.320 0.000 0.000 0.218 152 A C 2.365 179.790 177.584 -0.265 0.000 1.193 152 A CA 1.835 53.639 52.037 -0.388 0.000 0.629 152 A CB -0.727 18.119 19.000 -0.257 0.000 0.826 152 A HN 0.371 nan 8.150 nan 0.000 0.447 153 R N -0.448 119.984 120.500 -0.114 0.000 2.105 153 R HA -0.102 4.238 4.340 0.000 0.000 0.239 153 R C 2.369 178.598 176.300 -0.117 0.000 1.135 153 R CA 1.416 57.473 56.100 -0.071 0.000 0.967 153 R CB -1.255 29.040 30.300 -0.009 0.000 0.861 153 R HN 0.554 nan 8.270 nan 0.000 0.442 154 A N 1.727 124.453 122.820 -0.157 0.000 2.019 154 A HA -0.103 4.218 4.320 0.000 0.000 0.219 154 A C 1.991 179.451 177.584 -0.208 0.000 1.164 154 A CA 1.327 53.277 52.037 -0.145 0.000 0.644 154 A CB -0.510 18.433 19.000 -0.095 0.000 0.805 154 A HN 0.469 nan 8.150 nan 0.000 0.449 155 I N -5.317 115.040 120.570 -0.356 0.000 3.891 155 I HA 0.549 4.719 4.170 0.000 0.000 0.331 155 I C 1.013 177.017 176.117 -0.189 0.000 1.406 155 I CA 0.451 61.570 61.300 -0.301 0.000 1.139 155 I CB -0.069 37.650 38.000 -0.468 0.000 1.056 155 I HN 0.286 nan 8.210 nan 0.000 0.399 156 G N 1.282 109.996 108.800 -0.144 0.000 2.175 156 G HA2 -0.277 3.683 3.960 0.000 0.000 0.244 156 G HA3 -0.277 3.683 3.960 0.000 0.000 0.244 156 G C -0.092 174.767 174.900 -0.069 0.000 0.982 156 G CA 0.273 45.321 45.100 -0.085 0.000 0.641 156 G HN 0.577 nan 8.290 nan 0.000 0.527 157 D N 1.174 121.517 120.400 -0.095 0.000 2.365 157 D HA 0.369 5.009 4.640 0.000 0.000 0.237 157 D C 1.091 177.397 176.300 0.010 0.000 1.190 157 D CA -0.256 53.721 54.000 -0.038 0.000 0.867 157 D CB 0.591 41.353 40.800 -0.064 0.000 1.050 157 D HN 0.354 nan 8.370 nan 0.000 0.491 158 E N 2.248 122.466 120.200 0.029 0.000 2.476 158 E HA 0.055 4.405 4.350 0.000 0.000 0.196 158 E C 0.800 177.440 176.600 0.067 0.000 1.029 158 E CA 0.153 56.577 56.400 0.040 0.000 0.896 158 E CB 0.707 30.420 29.700 0.022 0.000 1.012 158 E HN 0.408 nan 8.360 nan 0.000 0.475 159 T N 0.191 114.806 114.554 0.101 0.000 3.056 159 T HA 0.078 4.428 4.350 0.000 0.000 0.243 159 T C 0.473 175.264 174.700 0.152 0.000 0.995 159 T CA -0.439 61.726 62.100 0.109 0.000 1.091 159 T CB -0.109 68.823 68.868 0.107 0.000 0.990 159 T HN 0.138 nan 8.240 nan 0.000 0.464 160 F N 5.182 125.156 119.950 0.041 0.000 2.629 160 F HA 0.240 4.767 4.527 0.000 0.000 0.369 160 F C 0.536 176.362 175.800 0.044 0.000 1.125 160 F CA -0.489 57.544 58.000 0.055 0.000 1.330 160 F CB 0.382 39.418 39.000 0.060 0.000 1.071 160 F HN 0.077 nan 8.300 nan 0.000 0.595 161 R N 6.063 126.240 120.500 -0.538 0.000 2.508 161 R HA 0.606 4.946 4.340 0.000 0.000 0.283 161 R C -2.497 173.478 176.300 -0.541 0.000 1.120 161 R CA -1.143 54.767 56.100 -0.317 0.000 0.958 161 R CB 1.066 31.293 30.300 -0.122 0.000 1.215 161 R HN 0.651 nan 8.270 nan 0.000 0.427 162 L N 2.766 123.824 121.223 -0.274 0.000 2.305 162 L HA 0.444 4.784 4.340 0.000 0.000 0.284 162 L C -0.649 176.195 176.870 -0.043 0.000 1.013 162 L CA 0.200 54.944 54.840 -0.159 0.000 0.819 162 L CB 1.811 43.909 42.059 0.065 0.000 1.227 162 L HN 0.824 nan 8.230 nan 0.000 0.417 163 D N 2.401 122.766 120.400 -0.058 0.000 2.431 163 D HA 0.222 4.862 4.640 0.000 0.000 0.227 163 D C 0.127 176.421 176.300 -0.010 0.000 1.030 163 D CA 0.385 54.369 54.000 -0.027 0.000 0.897 163 D CB 0.502 41.276 40.800 -0.043 0.000 1.058 163 D HN 0.412 nan 8.370 nan 0.000 0.500 164 R N -0.186 120.306 120.500 -0.012 0.000 2.930 164 R HA 0.616 4.956 4.340 0.000 0.000 0.257 164 R C -0.225 176.082 176.300 0.012 0.000 1.107 164 R CA -0.689 55.411 56.100 0.000 0.000 0.999 164 R CB 1.503 31.799 30.300 -0.006 0.000 1.209 164 R HN 0.009 nan 8.270 nan 0.000 0.486 165 T N -1.869 112.695 114.554 0.016 0.000 2.893 165 T HA 0.340 4.690 4.350 0.000 0.000 0.279 165 T C -0.044 174.670 174.700 0.024 0.000 0.991 165 T CA -0.995 61.119 62.100 0.024 0.000 0.950 165 T CB 0.868 69.749 68.868 0.022 0.000 1.223 165 T HN 0.213 nan 8.240 nan 0.000 0.585 166 E N 2.220 122.437 120.200 0.030 0.000 2.331 166 E HA 0.237 4.587 4.350 0.000 0.000 0.272 166 E C -1.605 175.013 176.600 0.031 0.000 1.036 166 E CA -2.138 54.283 56.400 0.035 0.000 0.864 166 E CB 1.298 31.025 29.700 0.045 0.000 1.035 166 E HN 0.518 nan 8.360 nan 0.000 0.408 167 P HA 0.013 nan 4.420 nan 0.000 0.267 167 P C 0.917 178.231 177.300 0.023 0.000 1.289 167 P CA 0.384 63.504 63.100 0.033 0.000 0.866 167 P CB 0.240 31.964 31.700 0.039 0.000 1.309 168 T N -0.932 113.633 114.554 0.018 0.000 3.007 168 T HA -0.130 4.220 4.350 0.000 0.000 0.270 168 T C 1.679 176.382 174.700 0.005 0.000 1.107 168 T CA 0.863 62.970 62.100 0.012 0.000 1.118 168 T CB -1.226 67.647 68.868 0.009 0.000 0.889 168 T HN 0.091 nan 8.240 nan 0.000 0.506 169 L N -0.501 120.724 121.223 0.003 0.000 2.622 169 L HA 0.347 4.687 4.340 0.000 0.000 0.233 169 L C 1.301 178.162 176.870 -0.015 0.000 1.156 169 L CA 0.970 55.803 54.840 -0.011 0.000 0.866 169 L CB -0.893 41.162 42.059 -0.007 0.000 0.980 169 L HN 0.054 nan 8.230 nan 0.000 0.448 170 N N -0.104 118.596 118.700 0.001 0.000 2.230 170 N HA -0.001 4.739 4.740 0.000 0.000 0.202 170 N C 1.515 177.037 175.510 0.020 0.000 1.119 170 N CA 0.923 53.975 53.050 0.004 0.000 0.851 170 N CB 0.117 38.611 38.487 0.012 0.000 0.990 170 N HN 0.640 nan 8.380 nan 0.000 0.497 171 T N -0.977 113.589 114.554 0.021 0.000 2.759 171 T HA -0.115 4.235 4.350 0.000 0.000 0.269 171 T C 1.271 176.023 174.700 0.087 0.000 1.042 171 T CA 1.129 63.263 62.100 0.056 0.000 1.140 171 T CB -0.305 68.586 68.868 0.039 0.000 0.864 171 T HN 0.243 nan 8.240 nan 0.000 0.455 172 A N 0.824 123.644 122.820 -0.000 0.000 2.745 172 A HA -0.119 4.202 4.320 0.000 0.000 0.296 172 A C 0.367 177.795 177.584 -0.260 0.000 1.500 172 A CA 0.631 52.630 52.037 -0.064 0.000 0.766 172 A CB -2.723 16.285 19.000 0.014 0.000 1.030 172 A HN 0.762 nan 8.150 nan 0.000 0.489 173 I N 0.347 120.744 120.570 -0.288 0.000 2.648 173 I HA 0.162 4.332 4.170 0.000 0.000 0.284 173 I C -1.647 174.166 176.117 -0.506 0.000 1.153 173 I CA -1.734 59.253 61.300 -0.522 0.000 1.426 173 I CB 0.496 38.358 38.000 -0.230 0.000 1.381 173 I HN 0.155 nan 8.210 nan 0.000 0.571 174 P HA 0.015 nan 4.420 nan 0.000 0.262 174 P C 0.819 177.964 177.300 -0.257 0.000 1.182 174 P CA 0.748 63.610 63.100 -0.395 0.000 0.761 174 P CB 0.592 32.089 31.700 -0.338 0.000 0.795 175 G N 2.402 111.070 108.800 -0.220 0.000 2.304 175 G HA2 -0.268 3.692 3.960 0.000 0.000 0.252 175 G HA3 -0.268 3.692 3.960 0.000 0.000 0.252 175 G C 0.338 175.150 174.900 -0.146 0.000 1.014 175 G CA 0.152 45.151 45.100 -0.167 0.000 0.619 175 G HN 0.644 nan 8.290 nan 0.000 0.525 176 D N 1.980 122.286 120.400 -0.156 0.000 2.434 176 D HA 0.313 4.953 4.640 0.000 0.000 0.252 176 D C -0.035 176.194 176.300 -0.119 0.000 1.185 176 D CA -1.030 52.895 54.000 -0.125 0.000 0.886 176 D CB 1.287 42.011 40.800 -0.127 0.000 1.148 176 D HN 0.265 nan 8.370 nan 0.000 0.483 177 P HA 0.002 nan 4.420 nan 0.000 0.240 177 P C 0.093 177.337 177.300 -0.092 0.000 1.190 177 P CA 0.049 63.095 63.100 -0.090 0.000 0.781 177 P CB 0.449 32.107 31.700 -0.071 0.000 0.931 178 R N 1.907 122.354 120.500 -0.089 0.000 2.570 178 R HA 0.020 4.360 4.340 0.000 0.000 0.277 178 R C 0.203 176.434 176.300 -0.114 0.000 1.039 178 R CA 0.221 56.267 56.100 -0.090 0.000 1.065 178 R CB -0.386 29.872 30.300 -0.070 0.000 0.964 178 R HN 0.141 nan 8.270 nan 0.000 0.428 179 D N 0.692 121.004 120.400 -0.146 0.000 2.689 179 D HA -0.162 4.478 4.640 0.000 0.000 0.237 179 D C -0.137 176.040 176.300 -0.203 0.000 1.148 179 D CA 1.696 55.579 54.000 -0.195 0.000 0.656 179 D CB -0.957 39.766 40.800 -0.129 0.000 1.050 179 D HN 0.744 nan 8.370 nan 0.000 0.426 180 T N -3.829 110.602 114.554 -0.205 0.000 2.888 180 T HA 0.779 5.129 4.350 0.000 0.000 0.288 180 T C -0.038 174.600 174.700 -0.104 0.000 1.063 180 T CA -0.438 61.582 62.100 -0.134 0.000 1.010 180 T CB 3.651 72.467 68.868 -0.087 0.000 1.214 180 T HN 0.072 nan 8.240 nan 0.000 0.533 181 T N -0.072 114.510 114.554 0.046 0.000 2.693 181 T HA 0.665 5.015 4.350 0.000 0.000 0.304 181 T C -1.161 173.705 174.700 0.278 0.000 1.471 181 T CA -0.156 62.036 62.100 0.153 0.000 0.993 181 T CB 1.281 70.291 68.868 0.237 0.000 1.554 181 T HN 1.289 nan 8.240 nan 0.000 0.496 182 T N 0.321 115.031 114.554 0.259 0.000 2.945 182 T HA 0.607 4.957 4.350 0.000 0.000 0.286 182 T C -2.165 172.662 174.700 0.212 0.000 1.025 182 T CA -1.754 60.516 62.100 0.283 0.000 1.039 182 T CB 1.399 70.370 68.868 0.172 0.000 1.068 182 T HN 0.271 nan 8.240 nan 0.000 0.497 183 P HA -0.067 nan 4.420 nan 0.000 0.215 183 P C 1.740 179.007 177.300 -0.055 0.000 1.153 183 P CA 0.758 63.796 63.100 -0.103 0.000 0.853 183 P CB 0.081 31.699 31.700 -0.138 0.000 0.788 184 R N -0.040 120.464 120.500 0.006 0.000 2.083 184 R HA -0.159 4.181 4.340 0.000 0.000 0.237 184 R C 2.051 178.357 176.300 0.011 0.000 1.137 184 R CA 1.959 58.061 56.100 0.003 0.000 0.951 184 R CB -0.975 29.336 30.300 0.018 0.000 0.851 184 R HN 0.064 nan 8.270 nan 0.000 0.434 185 A N 0.872 123.719 122.820 0.046 0.000 1.883 185 A HA -0.226 4.095 4.320 0.000 0.000 0.217 185 A C 2.107 179.727 177.584 0.059 0.000 1.186 185 A CA 1.728 53.801 52.037 0.061 0.000 0.624 185 A CB -0.525 18.538 19.000 0.104 0.000 0.822 185 A HN 0.421 nan 8.150 nan 0.000 0.444 186 M N 0.034 119.678 119.600 0.074 0.000 2.175 186 M HA 0.019 4.499 4.480 0.000 0.000 0.264 186 M C 2.134 178.430 176.300 -0.006 0.000 1.063 186 M CA 1.523 56.863 55.300 0.068 0.000 1.119 186 M CB -0.662 31.986 32.600 0.081 0.000 1.377 186 M HN 0.391 nan 8.290 nan 0.000 0.415 187 A N -0.665 122.126 122.820 -0.048 0.000 1.873 187 A HA -0.215 4.106 4.320 0.000 0.000 0.215 187 A C 2.071 179.627 177.584 -0.047 0.000 1.186 187 A CA 1.808 53.806 52.037 -0.065 0.000 0.616 187 A CB -0.770 18.184 19.000 -0.078 0.000 0.823 187 A HN 0.657 nan 8.150 nan 0.000 0.442 188 Q N -0.967 118.815 119.800 -0.031 0.000 2.061 188 Q HA -0.141 4.199 4.340 0.000 0.000 0.204 188 Q C 2.218 178.199 176.000 -0.032 0.000 0.984 188 Q CA 2.047 57.832 55.803 -0.030 0.000 0.846 188 Q CB -0.410 28.317 28.738 -0.019 0.000 0.902 188 Q HN 0.657 nan 8.270 nan 0.000 0.421 189 T N 1.235 115.776 114.554 -0.022 0.000 2.777 189 T HA -0.126 4.224 4.350 0.000 0.000 0.266 189 T C 1.702 176.388 174.700 -0.022 0.000 1.040 189 T CA 0.887 62.968 62.100 -0.031 0.000 1.141 189 T CB -0.230 68.621 68.868 -0.028 0.000 0.868 189 T HN 0.107 nan 8.240 nan 0.000 0.444 190 L N 1.348 122.562 121.223 -0.014 0.000 2.083 190 L HA 0.038 4.378 4.340 0.000 0.000 0.209 190 L C 2.471 179.316 176.870 -0.041 0.000 1.083 190 L CA 1.650 56.482 54.840 -0.014 0.000 0.752 190 L CB -0.520 41.527 42.059 -0.019 0.000 0.899 190 L HN 0.075 nan 8.230 nan 0.000 0.433 191 R N -1.244 119.219 120.500 -0.061 0.000 2.066 191 R HA -0.154 4.187 4.340 0.000 0.000 0.232 191 R C 2.212 178.469 176.300 -0.070 0.000 1.131 191 R CA 1.418 57.469 56.100 -0.082 0.000 0.955 191 R CB -0.191 30.060 30.300 -0.082 0.000 0.851 191 R HN 0.460 nan 8.270 nan 0.000 0.432 192 Q N 0.450 120.218 119.800 -0.053 0.000 2.135 192 Q HA -0.165 4.175 4.340 0.000 0.000 0.204 192 Q C 2.225 178.203 176.000 -0.038 0.000 0.981 192 Q CA 1.389 57.164 55.803 -0.048 0.000 0.856 192 Q CB -0.089 28.624 28.738 -0.042 0.000 0.902 192 Q HN 0.433 nan 8.270 nan 0.000 0.425 193 L N -0.158 121.057 121.223 -0.013 0.000 2.179 193 L HA -0.097 4.244 4.340 0.000 0.000 0.208 193 L C 2.409 179.285 176.870 0.010 0.000 1.096 193 L CA 1.599 56.455 54.840 0.026 0.000 0.779 193 L CB -0.344 41.756 42.059 0.069 0.000 0.922 193 L HN 0.293 nan 8.230 nan 0.000 0.443 194 T N -4.226 110.322 114.554 -0.010 0.000 3.023 194 T HA 0.177 4.527 4.350 0.000 0.000 0.249 194 T C 1.531 176.223 174.700 -0.012 0.000 1.050 194 T CA 0.090 62.196 62.100 0.009 0.000 1.088 194 T CB 0.181 69.063 68.868 0.023 0.000 0.946 194 T HN 0.157 nan 8.240 nan 0.000 0.480 195 L N 0.040 121.215 121.223 -0.079 0.000 2.685 195 L HA 0.496 4.836 4.340 0.000 0.000 0.235 195 L C 1.822 178.564 176.870 -0.213 0.000 1.070 195 L CA -0.029 54.749 54.840 -0.103 0.000 0.888 195 L CB -0.050 41.942 42.059 -0.111 0.000 1.203 195 L HN 0.382 nan 8.230 nan 0.000 0.499 196 G N -1.259 107.413 108.800 -0.212 0.000 2.531 196 G HA2 0.172 4.132 3.960 0.000 0.000 0.253 196 G HA3 0.172 4.132 3.960 0.000 0.000 0.253 196 G C -0.132 174.470 174.900 -0.496 0.000 1.439 196 G CA -0.262 44.677 45.100 -0.269 0.000 1.056 196 G HN 0.223 nan 8.290 nan 0.000 0.555 197 H N -0.218 118.858 119.070 0.009 0.000 2.562 197 H HA 0.354 4.910 4.556 0.000 0.000 0.249 197 H C 1.539 176.879 175.328 0.019 0.000 1.195 197 H CA 0.176 56.233 56.048 0.015 0.000 0.938 197 H CB 0.570 30.338 29.762 0.010 0.000 1.891 197 H HN 0.450 nan 8.280 nan 0.000 0.595 198 A N 0.627 123.489 122.820 0.071 0.000 2.067 198 A HA 0.063 4.383 4.320 0.000 0.000 0.219 198 A C 1.025 178.680 177.584 0.118 0.000 1.158 198 A CA 0.755 52.830 52.037 0.064 0.000 0.661 198 A CB 0.117 19.129 19.000 0.020 0.000 0.801 198 A HN 0.246 nan 8.150 nan 0.000 0.452 199 L N -1.840 119.453 121.223 0.116 0.000 2.319 199 L HA 0.590 4.931 4.340 0.000 0.000 0.267 199 L C 0.911 177.846 176.870 0.108 0.000 1.011 199 L CA -0.987 53.924 54.840 0.119 0.000 0.818 199 L CB 1.606 43.724 42.059 0.098 0.000 1.316 199 L HN 0.225 nan 8.230 nan 0.000 0.432 200 G N -0.149 108.701 108.800 0.084 0.000 2.636 200 G HA2 0.084 4.044 3.960 0.000 0.000 0.246 200 G HA3 0.084 4.044 3.960 0.000 0.000 0.246 200 G C 0.643 175.585 174.900 0.070 0.000 1.216 200 G CA -0.293 44.851 45.100 0.073 0.000 0.854 200 G HN 0.740 nan 8.290 nan 0.000 0.572 201 E N 0.373 120.616 120.200 0.072 0.000 2.048 201 E HA -0.166 4.184 4.350 0.000 0.000 0.202 201 E C 2.706 179.313 176.600 0.011 0.000 1.021 201 E CA 2.041 58.477 56.400 0.060 0.000 0.825 201 E CB -0.823 28.905 29.700 0.046 0.000 0.756 201 E HN 0.497 nan 8.360 nan 0.000 0.454 202 T N 1.677 116.227 114.554 -0.008 0.000 2.746 202 T HA -0.158 4.192 4.350 0.000 0.000 0.267 202 T C 1.932 176.588 174.700 -0.072 0.000 1.039 202 T CA 1.541 63.617 62.100 -0.041 0.000 1.142 202 T CB -0.125 68.721 68.868 -0.037 0.000 0.866 202 T HN 0.084 nan 8.240 nan 0.000 0.444 203 Q N 0.716 120.488 119.800 -0.048 0.000 2.046 203 Q HA 0.059 4.399 4.340 0.000 0.000 0.200 203 Q C 2.323 178.279 176.000 -0.074 0.000 0.975 203 Q CA 1.188 56.952 55.803 -0.066 0.000 0.836 203 Q CB -0.309 28.421 28.738 -0.013 0.000 0.896 203 Q HN 0.413 nan 8.270 nan 0.000 0.428 204 R N 0.165 120.649 120.500 -0.026 0.000 2.091 204 R HA -0.153 4.187 4.340 0.000 0.000 0.238 204 R C 2.007 178.278 176.300 -0.048 0.000 1.136 204 R CA 1.484 57.574 56.100 -0.017 0.000 0.959 204 R CB -0.353 29.945 30.300 -0.004 0.000 0.856 204 R HN 0.292 nan 8.270 nan 0.000 0.437 205 A N 0.428 123.205 122.820 -0.071 0.000 1.933 205 A HA -0.227 4.093 4.320 0.000 0.000 0.218 205 A C 2.064 179.531 177.584 -0.195 0.000 1.175 205 A CA 1.573 53.549 52.037 -0.100 0.000 0.628 205 A CB -0.549 18.395 19.000 -0.093 0.000 0.814 205 A HN 0.464 nan 8.150 nan 0.000 0.444 206 Q N -0.574 119.049 119.800 -0.296 0.000 2.119 206 Q HA -0.120 4.220 4.340 0.000 0.000 0.201 206 Q C 1.828 177.401 176.000 -0.713 0.000 0.972 206 Q CA 1.714 57.153 55.803 -0.606 0.000 0.847 206 Q CB -0.515 27.797 28.738 -0.710 0.000 0.903 206 Q HN 0.505 nan 8.270 nan 0.000 0.433 207 L N -0.655 120.368 121.223 -0.333 0.000 2.017 207 L HA -0.092 4.248 4.340 0.000 0.000 0.208 207 L C 2.120 179.015 176.870 0.042 0.000 1.073 207 L CA 1.514 56.332 54.840 -0.036 0.000 0.745 207 L CB -0.819 41.282 42.059 0.069 0.000 0.894 207 L HN 0.147 nan 8.230 nan 0.000 0.432 208 V N -0.569 119.354 119.914 0.015 0.000 2.332 208 V HA -0.335 3.785 4.120 0.000 0.000 0.248 208 V C 2.503 178.627 176.094 0.051 0.000 1.055 208 V CA 2.285 64.645 62.300 0.101 0.000 1.038 208 V CB -1.019 30.869 31.823 0.108 0.000 0.651 208 V HN 0.561 nan 8.190 nan 0.000 0.450 209 T N -1.302 113.205 114.554 -0.078 0.000 2.684 209 T HA -0.219 4.132 4.350 0.000 0.000 0.267 209 T C 1.564 176.305 174.700 0.067 0.000 1.036 209 T CA 1.755 63.806 62.100 -0.081 0.000 1.148 209 T CB -0.317 68.425 68.868 -0.211 0.000 0.863 209 T HN 0.517 nan 8.240 nan 0.000 0.436 210 W N 1.326 122.649 121.300 0.038 0.000 2.355 210 W HA 0.109 4.769 4.660 0.000 0.000 0.309 210 W C 2.151 178.698 176.519 0.046 0.000 1.206 210 W CA 0.199 57.568 57.345 0.040 0.000 1.284 210 W CB -1.405 28.080 29.460 0.041 0.000 1.145 210 W HN 0.280 nan 8.180 nan 0.000 0.502 211 L N 0.251 121.652 121.223 0.297 0.000 2.046 211 L HA -0.226 4.114 4.340 0.000 0.000 0.208 211 L C 2.383 179.356 176.870 0.171 0.000 1.077 211 L CA 1.473 56.437 54.840 0.208 0.000 0.747 211 L CB -0.859 41.318 42.059 0.197 0.000 0.896 211 L HN -0.074 nan 8.230 nan 0.000 0.432 212 K N -0.120 120.381 120.400 0.169 0.000 2.147 212 K HA -0.088 4.232 4.320 0.000 0.000 0.205 212 K C 1.790 178.447 176.600 0.095 0.000 1.049 212 K CA 1.157 57.525 56.287 0.134 0.000 0.936 212 K CB -0.299 32.248 32.500 0.078 0.000 0.722 212 K HN 0.379 nan 8.250 nan 0.000 0.446 213 G N 1.049 109.911 108.800 0.103 0.000 3.181 213 G HA2 -0.102 3.858 3.960 0.000 0.000 0.219 213 G HA3 -0.102 3.858 3.960 0.000 0.000 0.219 213 G C 0.107 175.021 174.900 0.024 0.000 1.182 213 G CA -0.416 44.728 45.100 0.072 0.000 0.791 213 G HN 0.172 nan 8.290 nan 0.000 0.537 214 N N 0.815 119.534 118.700 0.032 0.000 2.353 214 N HA 0.038 4.778 4.740 0.000 0.000 0.248 214 N C 1.623 177.082 175.510 -0.084 0.000 1.240 214 N CA 1.103 54.136 53.050 -0.027 0.000 0.862 214 N CB 1.007 39.505 38.487 0.019 0.000 1.086 214 N HN 0.043 nan 8.380 nan 0.000 0.453 215 T N -2.089 112.350 114.554 -0.190 0.000 3.023 215 T HA 0.024 4.374 4.350 0.000 0.000 0.253 215 T C 1.195 175.834 174.700 -0.102 0.000 1.038 215 T CA 0.640 62.625 62.100 -0.192 0.000 0.962 215 T CB -0.469 68.153 68.868 -0.409 0.000 1.018 215 T HN 0.555 nan 8.240 nan 0.000 0.521 216 T N -2.087 112.426 114.554 -0.068 0.000 3.069 216 T HA 0.381 4.731 4.350 0.000 0.000 0.252 216 T C 1.618 176.319 174.700 0.001 0.000 1.053 216 T CA 0.299 62.388 62.100 -0.017 0.000 0.964 216 T CB 0.053 68.924 68.868 0.004 0.000 1.005 216 T HN 0.358 nan 8.240 nan 0.000 0.532 217 G N 0.186 108.988 108.800 0.003 0.000 3.575 217 G HA2 0.534 4.494 3.960 0.000 0.000 0.273 217 G HA3 0.534 4.494 3.960 0.000 0.000 0.273 217 G C 1.274 176.181 174.900 0.013 0.000 1.053 217 G CA 0.178 45.288 45.100 0.016 0.000 0.803 217 G HN 0.527 nan 8.290 nan 0.000 0.528 218 A N 0.570 123.394 122.820 0.006 0.000 2.019 218 A HA 0.300 4.620 4.320 0.000 0.000 0.219 218 A C 2.367 179.950 177.584 -0.002 0.000 1.164 218 A CA 1.955 53.994 52.037 0.004 0.000 0.644 218 A CB -0.081 18.921 19.000 0.003 0.000 0.805 218 A HN 0.743 nan 8.150 nan 0.000 0.449 219 A N -1.436 121.383 122.820 -0.002 0.000 2.348 219 A HA 0.506 4.826 4.320 0.000 0.000 0.224 219 A C 1.534 179.111 177.584 -0.011 0.000 1.227 219 A CA 0.744 52.776 52.037 -0.009 0.000 0.885 219 A CB -0.022 18.974 19.000 -0.007 0.000 0.933 219 A HN 0.374 nan 8.150 nan 0.000 0.506 220 S N -0.591 115.107 115.700 -0.003 0.000 3.997 220 S HA 0.326 4.796 4.470 0.000 0.000 0.204 220 S C 1.517 176.111 174.600 -0.010 0.000 1.001 220 S CA -0.070 58.128 58.200 -0.003 0.000 1.662 220 S CB -0.400 62.810 63.200 0.017 0.000 0.765 220 S HN 0.310 nan 8.310 nan 0.000 0.681 221 I N 1.721 122.291 120.570 0.000 0.000 2.151 221 I HA -0.274 3.896 4.170 0.000 0.000 0.243 221 I C 2.696 178.811 176.117 -0.003 0.000 1.080 221 I CA 1.481 62.779 61.300 -0.003 0.000 1.339 221 I CB -0.389 37.617 38.000 0.011 0.000 1.039 221 I HN 0.370 nan 8.210 nan 0.000 0.409 222 R N 0.555 121.063 120.500 0.012 0.000 2.103 222 R HA -0.205 4.135 4.340 0.000 0.000 0.242 222 R C 2.355 178.642 176.300 -0.021 0.000 1.142 222 R CA 1.615 57.723 56.100 0.013 0.000 0.960 222 R CB -0.540 29.776 30.300 0.027 0.000 0.858 222 R HN 0.417 nan 8.270 nan 0.000 0.439 223 A N 0.229 123.033 122.820 -0.028 0.000 2.070 223 A HA -0.056 4.264 4.320 0.000 0.000 0.220 223 A C 1.989 179.531 177.584 -0.070 0.000 1.159 223 A CA 1.598 53.608 52.037 -0.044 0.000 0.656 223 A CB -0.385 18.593 19.000 -0.037 0.000 0.800 223 A HN 0.474 nan 8.150 nan 0.000 0.453 224 G N -1.242 107.512 108.800 -0.077 0.000 3.233 224 G HA2 0.452 4.413 3.960 0.000 0.000 0.234 224 G HA3 0.452 4.413 3.960 0.000 0.000 0.234 224 G C 0.245 175.047 174.900 -0.164 0.000 1.137 224 G CA -0.277 44.760 45.100 -0.106 0.000 0.763 224 G HN 0.332 nan 8.290 nan 0.000 0.549 225 L N 0.446 121.558 121.223 -0.185 0.000 2.334 225 L HA 0.427 4.767 4.340 0.000 0.000 0.272 225 L C -2.234 174.347 176.870 -0.481 0.000 1.020 225 L CA -2.226 52.400 54.840 -0.357 0.000 0.812 225 L CB 1.823 43.784 42.059 -0.163 0.000 1.264 225 L HN -0.178 nan 8.230 nan 0.000 0.439 226 P HA -0.021 nan 4.420 nan 0.000 0.266 226 P C 0.715 177.773 177.300 -0.403 0.000 1.195 226 P CA -0.045 62.628 63.100 -0.711 0.000 0.768 226 P CB 0.574 31.599 31.700 -1.126 0.000 0.838 227 T N -1.914 112.526 114.554 -0.191 0.000 3.051 227 T HA -0.127 4.223 4.350 0.000 0.000 0.269 227 T C 1.489 176.203 174.700 0.025 0.000 1.127 227 T CA 1.329 63.391 62.100 -0.063 0.000 1.107 227 T CB -0.791 68.053 68.868 -0.040 0.000 0.898 227 T HN 0.399 nan 8.240 nan 0.000 0.517 228 S N -1.095 114.640 115.700 0.059 0.000 2.496 228 S HA 0.092 4.562 4.470 0.000 0.000 0.224 228 S C 0.259 175.072 174.600 0.355 0.000 0.996 228 S CA -0.747 57.565 58.200 0.187 0.000 0.927 228 S CB -0.606 62.720 63.200 0.211 0.000 0.774 228 S HN 0.568 nan 8.310 nan 0.000 0.524 229 W N 2.806 124.135 121.300 0.047 0.000 2.218 229 W HA 0.514 5.174 4.660 0.000 0.000 0.326 229 W C 0.316 176.896 176.519 0.101 0.000 1.276 229 W CA -1.248 56.144 57.345 0.077 0.000 1.210 229 W CB -0.408 29.090 29.460 0.063 0.000 1.143 229 W HN -0.095 nan 8.180 nan 0.000 0.563 230 T N 2.381 117.151 114.554 0.360 0.000 2.875 230 T HA 0.768 5.118 4.350 0.000 0.000 0.284 230 T C -0.311 174.659 174.700 0.450 0.000 0.995 230 T CA -0.272 62.011 62.100 0.305 0.000 1.060 230 T CB 1.314 70.292 68.868 0.183 0.000 0.967 230 T HN 0.492 nan 8.240 nan 0.000 0.476 231 A N 1.513 124.555 122.820 0.369 0.000 2.594 231 A HA 0.847 5.167 4.320 0.000 0.000 0.295 231 A C -0.382 177.387 177.584 0.308 0.000 1.071 231 A CA -0.773 51.479 52.037 0.359 0.000 0.685 231 A CB 1.653 20.788 19.000 0.224 0.000 1.285 231 A HN 1.021 nan 8.150 nan 0.000 0.405 232 G N 0.807 109.785 108.800 0.298 0.000 2.513 232 G HA2 0.674 4.634 3.960 0.000 0.000 0.317 232 G HA3 0.674 4.634 3.960 0.000 0.000 0.317 232 G C -1.321 173.661 174.900 0.137 0.000 1.277 232 G CA -0.030 45.209 45.100 0.231 0.000 0.955 232 G HN 1.010 nan 8.290 nan 0.000 0.484 233 D N 0.100 120.568 120.400 0.113 0.000 2.599 233 D HA 0.540 5.180 4.640 0.000 0.000 0.252 233 D C -1.425 174.926 176.300 0.086 0.000 1.232 233 D CA -0.877 53.174 54.000 0.085 0.000 0.819 233 D CB 2.640 43.481 40.800 0.068 0.000 1.401 233 D HN 0.295 nan 8.370 nan 0.000 0.429 234 K N 0.756 121.207 120.400 0.085 0.000 2.578 234 K HA 0.388 4.708 4.320 0.000 0.000 0.250 234 K C -0.641 176.016 176.600 0.095 0.000 0.955 234 K CA -0.328 56.013 56.287 0.090 0.000 0.825 234 K CB 1.381 33.946 32.500 0.107 0.000 1.151 234 K HN 0.597 nan 8.250 nan 0.000 0.432 235 T N -0.087 114.515 114.554 0.079 0.000 2.824 235 T HA 0.840 5.190 4.350 0.000 0.000 0.277 235 T C 0.375 175.126 174.700 0.086 0.000 0.975 235 T CA -0.515 61.633 62.100 0.080 0.000 0.966 235 T CB 1.449 70.350 68.868 0.054 0.000 1.054 235 T HN 0.596 nan 8.240 nan 0.000 0.533 236 G N -0.367 108.481 108.800 0.080 0.000 2.742 236 G HA2 0.579 4.539 3.960 0.000 0.000 0.296 236 G HA3 0.579 4.539 3.960 0.000 0.000 0.296 236 G C -1.110 173.815 174.900 0.042 0.000 1.436 236 G CA -0.557 44.578 45.100 0.058 0.000 0.928 236 G HN 1.325 nan 8.290 nan 0.000 0.520 237 S N -0.635 115.077 115.700 0.020 0.000 2.550 237 S HA 0.952 5.422 4.470 0.000 0.000 0.270 237 S C -0.215 174.389 174.600 0.007 0.000 1.145 237 S CA -0.128 58.082 58.200 0.017 0.000 0.852 237 S CB 1.905 65.107 63.200 0.003 0.000 1.119 237 S HN 2.255 nan 8.310 nan 0.000 0.465 241 Y N -0.877 119.400 120.300 -0.039 0.000 3.929 241 Y HA -0.190 4.360 4.550 0.000 0.000 0.225 241 Y C 2.040 177.902 175.900 -0.063 0.000 1.200 241 Y CA 1.784 59.852 58.100 -0.055 0.000 1.791 241 Y CB -1.255 37.162 38.460 -0.072 0.000 1.561 241 Y HN 2.447 nan 8.280 nan 0.000 0.657 242 G N -0.049 108.763 108.800 0.019 0.000 2.296 242 G HA2 -0.348 3.612 3.960 0.000 0.000 0.282 242 G HA3 -0.348 3.612 3.960 0.000 0.000 0.282 242 G C 0.227 175.162 174.900 0.058 0.000 1.014 242 G CA 0.577 45.699 45.100 0.036 0.000 0.812 242 G HN 0.558 nan 8.290 nan 0.000 0.508 243 T N 1.372 115.959 114.554 0.055 0.000 2.867 243 T HA 0.443 4.793 4.350 0.000 0.000 0.297 243 T C 0.498 175.253 174.700 0.093 0.000 0.989 243 T CA 1.101 63.233 62.100 0.053 0.000 1.159 243 T CB 0.804 69.691 68.868 0.031 0.000 0.928 243 T HN 0.340 nan 8.240 nan 0.000 0.538 244 T N 5.608 120.263 114.554 0.169 0.000 2.965 244 T HA 0.453 4.803 4.350 0.000 0.000 0.306 244 T C -0.389 174.430 174.700 0.199 0.000 0.991 244 T CA -1.017 61.191 62.100 0.179 0.000 1.001 244 T CB 0.822 69.828 68.868 0.231 0.000 0.984 244 T HN 0.445 nan 8.240 nan 0.000 0.446 245 N N 1.966 120.758 118.700 0.153 0.000 2.469 245 N HA 0.774 5.514 4.740 0.000 0.000 0.286 245 N C -1.485 174.138 175.510 0.187 0.000 1.275 245 N CA -0.682 52.505 53.050 0.229 0.000 0.790 245 N CB 2.220 40.841 38.487 0.224 0.000 1.446 245 N HN 0.611 nan 8.380 nan 0.000 0.501 246 D N 0.108 120.634 120.400 0.210 0.000 2.747 246 D HA 0.381 5.021 4.640 0.000 0.000 0.218 246 D C -1.397 174.943 176.300 0.067 0.000 1.230 246 D CA -0.460 53.612 54.000 0.121 0.000 0.774 246 D CB 1.125 41.966 40.800 0.069 0.000 1.667 246 D HN 0.496 nan 8.370 nan 0.000 0.499 247 I N -0.143 120.465 120.570 0.063 0.000 2.545 247 I HA 1.008 5.178 4.170 0.000 0.000 0.292 247 I C -1.097 175.029 176.117 0.014 0.000 1.040 247 I CA -0.805 60.497 61.300 0.003 0.000 1.068 247 I CB 1.983 39.997 38.000 0.022 0.000 1.251 247 I HN 0.443 nan 8.210 nan 0.000 0.424 248 A N 4.581 127.389 122.820 -0.020 0.000 2.587 248 A HA 0.761 5.081 4.320 0.000 0.000 0.293 248 A C -1.678 175.859 177.584 -0.079 0.000 1.087 248 A CA -0.705 51.323 52.037 -0.015 0.000 0.692 248 A CB 2.085 21.091 19.000 0.010 0.000 1.291 248 A HN 0.877 nan 8.150 nan 0.000 0.407 249 V N 2.333 122.178 119.914 -0.116 0.000 2.459 249 V HA 0.760 4.880 4.120 0.000 0.000 0.295 249 V C -1.038 174.797 176.094 -0.431 0.000 1.029 249 V CA -0.555 61.549 62.300 -0.326 0.000 0.874 249 V CB 0.890 32.474 31.823 -0.397 0.000 0.985 249 V HN 0.656 nan 8.190 nan 0.000 0.438 250 I N 6.458 126.705 120.570 -0.538 0.000 2.509 250 I HA 0.464 4.634 4.170 0.000 0.000 0.293 250 I C -0.911 174.880 176.117 -0.543 0.000 1.020 250 I CA -0.463 60.632 61.300 -0.341 0.000 1.088 250 I CB 2.207 40.154 38.000 -0.088 0.000 1.267 250 I HN 0.539 nan 8.210 nan 0.000 0.430 251 W N 6.450 127.695 121.300 -0.092 0.000 2.394 251 W HA 0.354 5.014 4.660 0.000 0.000 0.312 251 W C -2.625 173.704 176.519 -0.316 0.000 0.981 251 W CA -1.566 55.679 57.345 -0.167 0.000 1.519 251 W CB 1.190 30.597 29.460 -0.088 0.000 1.304 251 W HN 0.157 nan 8.180 nan 0.000 0.412 255 G N 3.141 111.920 108.800 -0.036 0.000 2.160 255 G HA2 -0.309 3.651 3.960 0.000 0.000 0.251 255 G HA3 -0.309 3.651 3.960 0.000 0.000 0.251 255 G C -0.339 174.531 174.900 -0.051 0.000 1.008 255 G CA 0.976 46.060 45.100 -0.027 0.000 0.724 255 G HN 0.734 nan 8.290 nan 0.000 0.514 256 R N -1.688 118.758 120.500 -0.091 0.000 2.716 256 R HA 0.773 5.113 4.340 0.000 0.000 0.271 256 R C 0.192 176.423 176.300 -0.114 0.000 1.028 256 R CA -0.363 55.675 56.100 -0.103 0.000 0.883 256 R CB 0.399 30.616 30.300 -0.138 0.000 1.250 256 R HN 1.220 nan 8.270 nan 0.000 0.465 257 A N 2.547 125.309 122.820 -0.097 0.000 2.520 257 A HA 0.333 4.653 4.320 0.000 0.000 0.235 257 A C -1.912 175.573 177.584 -0.166 0.000 1.065 257 A CA -0.941 51.040 52.037 -0.093 0.000 0.764 257 A CB -0.429 18.524 19.000 -0.077 0.000 1.002 257 A HN 0.639 nan 8.150 nan 0.000 0.502 258 P HA 0.297 nan 4.420 nan 0.000 0.271 258 P C -0.815 176.284 177.300 -0.335 0.000 1.233 258 P CA 0.272 63.148 63.100 -0.373 0.000 0.789 258 P CB 0.469 31.838 31.700 -0.551 0.000 0.951 259 L N -0.060 120.929 121.223 -0.389 0.000 2.327 259 L HA 0.641 4.981 4.340 0.000 0.000 0.258 259 L C -0.346 176.360 176.870 -0.273 0.000 1.024 259 L CA -1.293 53.387 54.840 -0.267 0.000 0.825 259 L CB 2.154 44.092 42.059 -0.202 0.000 1.386 259 L HN 0.045 nan 8.230 nan 0.000 0.417 260 V N 2.256 122.059 119.914 -0.186 0.000 2.588 260 V HA 0.578 4.698 4.120 0.000 0.000 0.304 260 V C -0.999 175.028 176.094 -0.112 0.000 1.042 260 V CA -0.489 61.714 62.300 -0.161 0.000 0.877 260 V CB 2.237 33.976 31.823 -0.141 0.000 0.996 260 V HN 0.477 nan 8.190 nan 0.000 0.425 261 L N 5.945 127.109 121.223 -0.098 0.000 2.436 261 L HA 0.816 5.156 4.340 0.000 0.000 0.268 261 L C -1.102 175.703 176.870 -0.109 0.000 0.974 261 L CA -0.168 54.622 54.840 -0.083 0.000 0.826 261 L CB 2.190 44.222 42.059 -0.045 0.000 1.291 261 L HN 0.415 nan 8.230 nan 0.000 0.406 262 V N 3.036 122.855 119.914 -0.158 0.000 2.540 262 V HA 0.735 4.855 4.120 0.000 0.000 0.302 262 V C -0.404 175.516 176.094 -0.291 0.000 1.035 262 V CA -0.190 61.944 62.300 -0.277 0.000 0.873 262 V CB 2.119 33.700 31.823 -0.404 0.000 0.992 262 V HN 0.866 nan 8.190 nan 0.000 0.428 263 T N 1.628 116.024 114.554 -0.263 0.000 2.906 263 T HA 0.646 4.996 4.350 0.000 0.000 0.302 263 T C -1.260 173.428 174.700 -0.020 0.000 1.002 263 T CA -0.587 61.423 62.100 -0.150 0.000 0.988 263 T CB 0.697 69.532 68.868 -0.056 0.000 0.972 263 T HN 0.271 nan 8.240 nan 0.000 0.447 264 Y N 2.555 122.729 120.300 -0.209 0.000 2.377 264 Y HA 0.795 5.345 4.550 0.000 0.000 0.339 264 Y C -0.690 175.156 175.900 -0.090 0.000 1.011 264 Y CA -2.389 55.565 58.100 -0.244 0.000 1.093 264 Y CB 1.858 39.945 38.460 -0.622 0.000 1.201 264 Y HN 0.808 nan 8.280 nan 0.000 0.455 265 F N 1.512 121.520 119.950 0.097 0.000 2.588 265 F HA 0.584 5.111 4.527 0.000 0.000 0.314 265 F C -0.870 175.041 175.800 0.184 0.000 1.134 265 F CA -0.433 57.657 58.000 0.149 0.000 0.961 265 F CB 2.013 41.070 39.000 0.096 0.000 1.239 265 F HN 0.388 nan 8.300 nan 0.000 0.448 266 T N 4.560 118.826 114.554 -0.481 0.000 2.883 266 T HA 0.566 4.916 4.350 0.000 0.000 0.301 266 T C -1.389 172.973 174.700 -0.563 0.000 1.158 266 T CA -0.357 61.524 62.100 -0.365 0.000 1.007 266 T CB 1.774 70.599 68.868 -0.072 0.000 1.186 266 T HN 0.748 nan 8.240 nan 0.000 0.499 267 Q N 1.900 121.532 119.800 -0.279 0.000 2.378 267 Q HA 0.404 4.744 4.340 0.000 0.000 0.276 267 Q C -1.836 174.179 176.000 0.024 0.000 1.083 267 Q CA -2.187 53.515 55.803 -0.169 0.000 0.856 267 Q CB 1.785 30.457 28.738 -0.109 0.000 1.383 267 Q HN 0.332 nan 8.270 nan 0.000 0.458 268 P HA -0.130 nan 4.420 nan 0.000 0.218 268 P C -0.441 176.961 177.300 0.171 0.000 1.149 268 P CA 1.244 64.395 63.100 0.085 0.000 0.817 268 P CB 0.407 32.132 31.700 0.041 0.000 0.785 269 Q N -0.674 119.176 119.800 0.084 0.000 2.282 269 Q HA 0.148 4.488 4.340 0.000 0.000 0.260 269 Q C 0.973 176.766 176.000 -0.345 0.000 0.964 269 Q CA -0.333 55.446 55.803 -0.040 0.000 0.880 269 Q CB 1.409 30.116 28.738 -0.051 0.000 1.286 269 Q HN 0.139 nan 8.270 nan 0.000 0.445 270 Q N 2.355 121.695 119.800 -0.766 0.000 2.133 270 Q HA -0.200 4.140 4.340 0.000 0.000 0.208 270 Q C 0.156 175.799 176.000 -0.596 0.000 0.991 270 Q CA 1.609 56.639 55.803 -1.288 0.000 0.867 270 Q CB 0.324 28.568 28.738 -0.824 0.000 0.911 270 Q HN 0.491 nan 8.270 nan 0.000 0.417 271 N N -0.002 118.509 118.700 -0.316 0.000 2.327 271 N HA 0.185 4.925 4.740 0.000 0.000 0.231 271 N C -0.826 174.617 175.510 -0.112 0.000 1.130 271 N CA 0.391 53.335 53.050 -0.177 0.000 0.845 271 N CB 0.518 38.933 38.487 -0.120 0.000 1.073 271 N HN 0.209 nan 8.380 nan 0.000 0.496 272 A N 1.378 124.131 122.820 -0.113 0.000 2.520 272 A HA 0.051 4.371 4.320 0.000 0.000 0.235 272 A C 0.703 178.281 177.584 -0.011 0.000 1.065 272 A CA -0.155 51.858 52.037 -0.040 0.000 0.764 272 A CB 0.115 19.104 19.000 -0.018 0.000 1.002 272 A HN 0.459 nan 8.150 nan 0.000 0.502 273 E N 1.699 121.908 120.200 0.016 0.000 2.374 273 E HA 0.428 4.778 4.350 0.000 0.000 0.260 273 E C 0.189 176.825 176.600 0.060 0.000 1.101 273 E CA -0.127 56.289 56.400 0.026 0.000 0.907 273 E CB 0.487 30.201 29.700 0.024 0.000 1.014 273 E HN 0.660 nan 8.360 nan 0.000 0.427 274 S N 1.762 117.492 115.700 0.051 0.000 2.573 274 S HA 0.155 4.625 4.470 0.000 0.000 0.277 274 S C 0.187 174.843 174.600 0.094 0.000 1.346 274 S CA -0.748 57.498 58.200 0.076 0.000 1.034 274 S CB 0.565 63.790 63.200 0.043 0.000 0.879 274 S HN 0.530 nan 8.310 nan 0.000 0.528 275 R N 1.454 122.032 120.500 0.132 0.000 2.674 275 R HA 0.268 4.608 4.340 0.000 0.000 0.270 275 R C 0.659 176.962 176.300 0.005 0.000 1.492 275 R CA -0.210 55.934 56.100 0.073 0.000 1.624 275 R CB 0.079 30.447 30.300 0.113 0.000 1.307 275 R HN 0.762 nan 8.270 nan 0.000 0.683 276 R N 0.558 121.064 120.500 0.010 0.000 2.148 276 R HA -0.118 4.222 4.340 0.000 0.000 0.227 276 R C 1.346 177.617 176.300 -0.048 0.000 1.103 276 R CA 1.703 57.800 56.100 -0.006 0.000 0.983 276 R CB 0.168 30.471 30.300 0.004 0.000 0.874 276 R HN 0.424 nan 8.270 nan 0.000 0.451 277 D N 0.429 120.794 120.400 -0.059 0.000 2.178 277 D HA -0.126 4.514 4.640 0.000 0.000 0.201 277 D C 1.697 177.922 176.300 -0.125 0.000 0.980 277 D CA 0.964 54.918 54.000 -0.077 0.000 0.842 277 D CB -0.246 40.515 40.800 -0.066 0.000 0.948 277 D HN 0.071 nan 8.370 nan 0.000 0.472 278 V N 1.279 121.075 119.914 -0.198 0.000 2.407 278 V HA -0.210 3.910 4.120 0.000 0.000 0.248 278 V C 2.786 178.737 176.094 -0.238 0.000 1.055 278 V CA 1.082 63.192 62.300 -0.316 0.000 1.049 278 V CB -0.471 30.932 31.823 -0.701 0.000 0.662 278 V HN 0.231 nan 8.190 nan 0.000 0.455 279 L N -0.007 121.118 121.223 -0.165 0.000 2.093 279 L HA -0.084 4.256 4.340 0.000 0.000 0.208 279 L C 2.740 179.563 176.870 -0.078 0.000 1.085 279 L CA 1.457 56.242 54.840 -0.093 0.000 0.755 279 L CB -0.898 41.143 42.059 -0.031 0.000 0.904 279 L HN 0.350 nan 8.230 nan 0.000 0.435 280 A N -0.361 122.413 122.820 -0.076 0.000 1.898 280 A HA -0.164 4.156 4.320 0.000 0.000 0.216 280 A C 2.534 180.069 177.584 -0.083 0.000 1.181 280 A CA 1.957 53.953 52.037 -0.069 0.000 0.620 280 A CB -0.524 18.439 19.000 -0.062 0.000 0.819 280 A HN 0.344 nan 8.150 nan 0.000 0.442 281 S N -0.172 115.469 115.700 -0.099 0.000 2.368 281 S HA -0.035 4.435 4.470 0.000 0.000 0.225 281 S C 2.321 176.861 174.600 -0.100 0.000 1.030 281 S CA 1.160 59.299 58.200 -0.102 0.000 0.999 281 S CB -0.449 62.681 63.200 -0.117 0.000 0.844 281 S HN 0.790 nan 8.310 nan 0.000 0.459 282 A N 1.554 124.309 122.820 -0.109 0.000 1.902 282 A HA 0.074 4.394 4.320 0.000 0.000 0.217 282 A C 2.344 179.886 177.584 -0.070 0.000 1.181 282 A CA 1.754 53.733 52.037 -0.097 0.000 0.623 282 A CB -1.066 17.876 19.000 -0.096 0.000 0.818 282 A HN 0.516 nan 8.150 nan 0.000 0.443 283 A N -0.362 122.421 122.820 -0.062 0.000 1.902 283 A HA -0.160 4.160 4.320 0.000 0.000 0.217 283 A C 2.242 179.793 177.584 -0.056 0.000 1.181 283 A CA 1.746 53.757 52.037 -0.044 0.000 0.623 283 A CB -0.498 18.479 19.000 -0.039 0.000 0.818 283 A HN 0.564 nan 8.150 nan 0.000 0.443 284 R N -0.276 120.176 120.500 -0.079 0.000 2.081 284 R HA -0.098 4.242 4.340 0.000 0.000 0.235 284 R C 1.941 178.198 176.300 -0.071 0.000 1.131 284 R CA 1.803 57.846 56.100 -0.094 0.000 0.960 284 R CB -0.407 29.837 30.300 -0.094 0.000 0.856 284 R HN 0.551 nan 8.270 nan 0.000 0.436 285 I N 0.616 121.149 120.570 -0.063 0.000 2.179 285 I HA -0.298 3.872 4.170 0.000 0.000 0.242 285 I C 2.171 178.271 176.117 -0.029 0.000 1.088 285 I CA 0.933 62.202 61.300 -0.051 0.000 1.357 285 I CB -0.222 37.738 38.000 -0.067 0.000 1.051 285 I HN 0.239 nan 8.210 nan 0.000 0.409 286 I N 0.988 121.545 120.570 -0.021 0.000 2.286 286 I HA -0.256 3.914 4.170 0.000 0.000 0.248 286 I C 2.731 178.876 176.117 0.047 0.000 1.115 286 I CA 1.628 62.933 61.300 0.008 0.000 1.392 286 I CB -1.267 36.738 38.000 0.009 0.000 1.065 286 I HN 0.196 nan 8.210 nan 0.000 0.418 287 A N 0.674 123.522 122.820 0.047 0.000 2.066 287 A HA -0.134 4.186 4.320 0.000 0.000 0.218 287 A C 1.129 178.768 177.584 0.093 0.000 1.157 287 A CA 0.187 52.292 52.037 0.113 0.000 0.670 287 A CB -0.669 18.300 19.000 -0.051 0.000 0.804 287 A HN 0.642 nan 8.150 nan 0.000 0.453 288 E N -0.908 119.309 120.200 0.027 0.000 2.360 288 E HA 0.408 4.758 4.350 0.000 0.000 0.269 288 E C 0.690 177.314 176.600 0.041 0.000 1.022 288 E CA -0.103 56.311 56.400 0.023 0.000 0.887 288 E CB 0.376 30.072 29.700 -0.007 0.000 0.990 288 E HN 0.738 nan 8.360 nan 0.000 0.426 289 G N 2.809 111.637 108.800 0.047 0.000 2.141 289 G HA2 -0.246 3.714 3.960 0.000 0.000 0.242 289 G HA3 -0.246 3.714 3.960 0.000 0.000 0.242 289 G C -0.001 174.931 174.900 0.054 0.000 0.982 289 G CA 0.219 45.344 45.100 0.042 0.000 0.662 289 G HN 0.436 nan 8.290 nan 0.000 0.527 290 L N 0.000 121.277 121.223 0.090 0.000 2.949 290 L HA 0.000 4.340 4.340 0.000 0.000 0.249 290 L CA 0.000 54.891 54.840 0.086 0.000 0.813 290 L CB 0.000 42.141 42.059 0.136 0.000 0.961 290 L HN 0.000 nan 8.230 nan 0.000 0.502