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 1w4r_1_E DATA FIRST_RESID 18 DATA SEQUENCE RGQIQVILGP MFSGKSTELM RRVRRFQIAQ YKCLVIKYAK DTRXXXXXXX DATA SEQUENCE XXXXXXXALP ACLLRDVAQE ALGVAVIGID EGQFFPDIVE FCEAMANAGK DATA SEQUENCE TVIVAALDGT FQRKPFGAIL NLVPLAESVV KLTAVCMECF REAAYTKRLG DATA SEQUENCE TEKEVEVIGG ADKYHSVCRL CYFK 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 18 R HA 0.000 nan 4.340 nan 0.000 0.208 18 R C 0.000 176.277 176.300 -0.039 0.000 0.893 18 R CA 0.000 56.090 56.100 -0.017 0.000 0.921 18 R CB 0.000 30.297 30.300 -0.004 0.000 0.687 19 G N 1.617 110.386 108.800 -0.052 0.000 2.528 19 G HA2 0.534 4.493 3.960 -0.000 0.000 0.289 19 G HA3 0.534 4.493 3.960 -0.000 0.000 0.289 19 G C -0.463 174.397 174.900 -0.066 0.000 1.192 19 G CA -0.128 44.926 45.100 -0.076 0.000 0.921 19 G HN 0.543 nan 8.290 nan 0.000 0.512 20 Q N -1.565 118.188 119.800 -0.080 0.000 2.633 20 Q HA 0.569 4.908 4.340 -0.000 0.000 0.289 20 Q C -1.778 174.184 176.000 -0.063 0.000 0.940 20 Q CA -0.934 54.834 55.803 -0.059 0.000 0.785 20 Q CB 1.448 30.160 28.738 -0.043 0.000 1.467 20 Q HN 0.434 nan 8.270 nan 0.000 0.401 21 I N 1.188 121.733 120.570 -0.042 0.000 2.465 21 I HA 0.358 4.528 4.170 -0.000 0.000 0.291 21 I C -0.837 175.268 176.117 -0.020 0.000 1.014 21 I CA -0.703 60.577 61.300 -0.034 0.000 1.093 21 I CB 2.129 40.114 38.000 -0.025 0.000 1.267 21 I HN 0.515 nan 8.210 nan 0.000 0.431 22 Q N 5.199 124.990 119.800 -0.015 0.000 2.333 22 Q HA 0.662 5.001 4.340 -0.000 0.000 0.267 22 Q C -1.313 174.685 176.000 -0.004 0.000 1.012 22 Q CA -0.866 54.935 55.803 -0.003 0.000 0.824 22 Q CB 3.363 32.109 28.738 0.013 0.000 1.290 22 Q HN 0.387 nan 8.270 nan 0.000 0.449 23 V N 3.706 123.616 119.914 -0.006 0.000 2.448 23 V HA 0.475 4.594 4.120 -0.000 0.000 0.295 23 V C -0.474 175.613 176.094 -0.013 0.000 1.025 23 V CA -0.636 61.657 62.300 -0.011 0.000 0.859 23 V CB 1.534 33.348 31.823 -0.014 0.000 0.988 23 V HN 0.667 nan 8.190 nan 0.000 0.431 24 I N 6.101 126.660 120.570 -0.017 0.000 2.371 24 I HA 0.414 4.584 4.170 -0.000 0.000 0.282 24 I C -0.218 175.878 176.117 -0.036 0.000 1.031 24 I CA -0.004 61.284 61.300 -0.021 0.000 1.180 24 I CB 0.907 38.898 38.000 -0.014 0.000 1.336 24 I HN 0.385 nan 8.210 nan 0.000 0.467 25 L N 5.222 126.423 121.223 -0.037 0.000 2.416 25 L HA 0.962 5.302 4.340 -0.000 0.000 0.263 25 L C 0.646 177.485 176.870 -0.052 0.000 1.065 25 L CA -0.580 54.231 54.840 -0.048 0.000 0.798 25 L CB 1.563 43.599 42.059 -0.039 0.000 1.267 25 L HN 0.730 nan 8.230 nan 0.000 0.467 26 G N -0.091 108.672 108.800 -0.061 0.000 2.336 26 G HA2 0.229 4.189 3.960 -0.000 0.000 0.300 26 G HA3 0.229 4.189 3.960 -0.000 0.000 0.300 26 G C -3.269 171.587 174.900 -0.073 0.000 1.375 26 G CA -0.717 44.344 45.100 -0.066 0.000 0.885 26 G HN 0.323 nan 8.290 nan 0.000 0.599 27 P HA 0.382 nan 4.420 nan 0.000 0.279 27 P C 0.404 177.635 177.300 -0.116 0.000 1.282 27 P CA -0.486 62.577 63.100 -0.062 0.000 0.788 27 P CB 0.622 32.304 31.700 -0.030 0.000 1.139 28 M N -0.597 118.879 119.600 -0.206 0.000 2.252 28 M HA 0.025 4.505 4.480 -0.000 0.000 0.321 28 M C 0.183 176.288 176.300 -0.325 0.000 1.070 28 M CA 0.928 55.918 55.300 -0.517 0.000 1.143 28 M CB -0.845 31.161 32.600 -0.991 0.000 1.498 28 M HN 0.331 nan 8.290 nan 0.000 0.445 29 F N -1.114 118.851 119.950 0.025 0.000 2.953 29 F HA -0.274 4.253 4.527 -0.000 0.000 0.292 29 F C 1.532 177.347 175.800 0.025 0.000 0.747 29 F CA 0.837 58.860 58.000 0.039 0.000 1.222 29 F CB -2.795 36.245 39.000 0.065 0.000 1.457 29 F HN 0.707 nan 8.300 nan 0.000 0.383 30 S N -0.748 115.006 115.700 0.090 0.000 2.575 30 S HA 0.481 4.951 4.470 -0.000 0.000 0.215 30 S C 1.686 176.311 174.600 0.041 0.000 0.966 30 S CA 0.547 58.780 58.200 0.055 0.000 0.911 30 S CB 0.608 63.812 63.200 0.007 0.000 0.780 30 S HN 1.850 nan 8.310 nan 0.000 0.514 31 G N 2.116 110.943 108.800 0.045 0.000 2.198 31 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.257 31 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.257 31 G C 0.624 175.532 174.900 0.013 0.000 1.042 31 G CA 0.471 45.592 45.100 0.036 0.000 0.791 31 G HN 0.549 nan 8.290 nan 0.000 0.502 32 K N 0.116 120.512 120.400 -0.007 0.000 2.044 32 K HA -0.120 4.200 4.320 -0.000 0.000 0.210 32 K C 2.633 179.231 176.600 -0.003 0.000 1.049 32 K CA 1.794 58.072 56.287 -0.016 0.000 0.927 32 K CB -0.275 32.200 32.500 -0.042 0.000 0.713 32 K HN 0.382 nan 8.250 nan 0.000 0.443 33 S N 0.493 116.195 115.700 0.002 0.000 2.402 33 S HA -0.106 4.363 4.470 -0.000 0.000 0.229 33 S C 2.023 176.637 174.600 0.023 0.000 1.021 33 S CA 1.563 59.772 58.200 0.016 0.000 0.974 33 S CB -0.281 62.932 63.200 0.023 0.000 0.800 33 S HN 0.341 nan 8.310 nan 0.000 0.484 34 T N 1.580 116.148 114.554 0.024 0.000 2.777 34 T HA -0.077 4.273 4.350 -0.000 0.000 0.266 34 T C 1.891 176.604 174.700 0.022 0.000 1.040 34 T CA 1.494 63.610 62.100 0.026 0.000 1.141 34 T CB -0.280 68.606 68.868 0.029 0.000 0.868 34 T HN 0.412 nan 8.240 nan 0.000 0.444 35 E N 1.159 121.369 120.200 0.017 0.000 2.072 35 E HA -0.083 4.267 4.350 -0.000 0.000 0.191 35 E C 2.002 178.615 176.600 0.020 0.000 0.985 35 E CA 0.694 57.103 56.400 0.014 0.000 0.801 35 E CB -0.607 29.098 29.700 0.008 0.000 0.750 35 E HN 0.324 nan 8.360 nan 0.000 0.452 36 L N -0.105 121.131 121.223 0.021 0.000 1.990 36 L HA -0.189 4.151 4.340 -0.000 0.000 0.213 36 L C 2.125 179.019 176.870 0.041 0.000 1.072 36 L CA 2.035 56.893 54.840 0.030 0.000 0.755 36 L CB -0.571 41.502 42.059 0.024 0.000 0.889 36 L HN 0.227 nan 8.230 nan 0.000 0.432 37 M N -0.797 118.825 119.600 0.037 0.000 2.175 37 M HA -0.156 4.324 4.480 -0.000 0.000 0.264 37 M C 2.423 178.747 176.300 0.040 0.000 1.063 37 M CA 1.450 56.775 55.300 0.041 0.000 1.119 37 M CB -1.331 31.291 32.600 0.036 0.000 1.377 37 M HN 0.363 nan 8.290 nan 0.000 0.415 38 R N 0.218 120.736 120.500 0.029 0.000 2.083 38 R HA -0.154 4.186 4.340 -0.000 0.000 0.237 38 R C 2.280 178.590 176.300 0.016 0.000 1.137 38 R CA 1.644 57.754 56.100 0.017 0.000 0.951 38 R CB -0.027 30.277 30.300 0.007 0.000 0.851 38 R HN 0.321 nan 8.270 nan 0.000 0.434 39 R N -0.371 120.150 120.500 0.035 0.000 2.075 39 R HA -0.056 4.284 4.340 -0.000 0.000 0.232 39 R C 2.314 178.705 176.300 0.151 0.000 1.126 39 R CA 1.373 57.507 56.100 0.057 0.000 0.963 39 R CB -0.213 30.142 30.300 0.092 0.000 0.858 39 R HN 0.120 nan 8.270 nan 0.000 0.435 40 V N 1.054 121.061 119.914 0.155 0.000 2.358 40 V HA -0.223 3.896 4.120 -0.000 0.000 0.246 40 V C 2.283 178.487 176.094 0.182 0.000 1.047 40 V CA 1.659 64.080 62.300 0.202 0.000 1.035 40 V CB -0.457 31.431 31.823 0.108 0.000 0.658 40 V HN 0.290 nan 8.190 nan 0.000 0.452 41 R N -0.400 120.158 120.500 0.098 0.000 2.148 41 R HA -0.089 4.251 4.340 -0.000 0.000 0.227 41 R C 2.511 178.836 176.300 0.043 0.000 1.103 41 R CA 1.037 57.179 56.100 0.071 0.000 0.983 41 R CB -0.281 30.044 30.300 0.042 0.000 0.874 41 R HN 0.482 nan 8.270 nan 0.000 0.451 42 R N -0.363 120.123 120.500 -0.024 0.000 2.091 42 R HA -0.133 4.206 4.340 -0.000 0.000 0.238 42 R C 1.859 178.061 176.300 -0.163 0.000 1.136 42 R CA 1.601 57.611 56.100 -0.150 0.000 0.959 42 R CB -0.235 29.873 30.300 -0.320 0.000 0.856 42 R HN 0.158 nan 8.270 nan 0.000 0.437 43 F N 0.388 120.354 119.950 0.027 0.000 2.234 43 F HA -0.090 4.437 4.527 -0.000 0.000 0.296 43 F C 2.698 178.619 175.800 0.202 0.000 1.089 43 F CA 1.055 59.101 58.000 0.077 0.000 1.343 43 F CB -0.425 38.501 39.000 -0.123 0.000 1.040 43 F HN 0.041 nan 8.300 nan 0.000 0.498 44 Q N 0.564 120.539 119.800 0.291 0.000 2.084 44 Q HA -0.209 4.130 4.340 -0.000 0.000 0.202 44 Q C 2.312 178.399 176.000 0.145 0.000 0.978 44 Q CA 1.560 57.485 55.803 0.204 0.000 0.844 44 Q CB -0.324 28.495 28.738 0.136 0.000 0.898 44 Q HN 0.516 nan 8.270 nan 0.000 0.426 45 I N 0.027 120.662 120.570 0.107 0.000 2.756 45 I HA -0.130 4.040 4.170 -0.000 0.000 0.262 45 I C 1.233 177.392 176.117 0.069 0.000 1.225 45 I CA 0.735 62.075 61.300 0.066 0.000 1.472 45 I CB 0.025 38.046 38.000 0.036 0.000 1.094 45 I HN 0.202 nan 8.210 nan 0.000 0.454 46 A N -0.126 122.767 122.820 0.121 0.000 2.370 46 A HA 0.111 4.431 4.320 -0.000 0.000 0.238 46 A C 0.986 178.592 177.584 0.037 0.000 1.289 46 A CA -0.002 52.100 52.037 0.108 0.000 0.885 46 A CB -0.359 18.759 19.000 0.196 0.000 0.961 46 A HN 0.639 nan 8.150 nan 0.000 0.499 47 Q N -2.673 117.158 119.800 0.051 0.000 2.493 47 Q HA -0.222 4.118 4.340 -0.000 0.000 0.260 47 Q C -1.035 174.934 176.000 -0.052 0.000 0.905 47 Q CA 0.745 56.540 55.803 -0.013 0.000 1.140 47 Q CB -2.399 26.298 28.738 -0.069 0.000 1.435 47 Q HN 0.745 nan 8.270 nan 0.000 0.581 48 Y N 1.342 121.691 120.300 0.083 0.000 2.346 48 Y HA 0.204 4.754 4.550 -0.000 0.000 0.330 48 Y C 1.038 176.965 175.900 0.044 0.000 1.178 48 Y CA -0.013 58.129 58.100 0.070 0.000 1.331 48 Y CB 0.707 39.236 38.460 0.116 0.000 1.253 48 Y HN -0.088 nan 8.280 nan 0.000 0.529 49 K N 2.763 123.267 120.400 0.173 0.000 2.249 49 K HA 0.465 4.785 4.320 -0.000 0.000 0.280 49 K C -1.047 175.609 176.600 0.093 0.000 1.033 49 K CA -0.352 55.996 56.287 0.103 0.000 0.946 49 K CB 0.526 33.061 32.500 0.059 0.000 1.005 49 K HN 0.519 nan 8.250 nan 0.000 0.469 50 C N 2.726 122.067 119.300 0.069 0.000 2.712 50 C HA 0.588 5.048 4.460 -0.000 0.000 0.308 50 C C -1.047 173.963 174.990 0.032 0.000 1.201 50 C CA -1.011 58.032 59.018 0.043 0.000 1.554 50 C CB 1.049 28.828 27.740 0.066 0.000 2.117 50 C HN 0.756 nan 8.230 nan 0.000 0.480 51 L N 2.582 123.816 121.223 0.019 0.000 2.408 51 L HA 0.893 5.233 4.340 -0.000 0.000 0.268 51 L C -1.044 175.836 176.870 0.017 0.000 0.986 51 L CA -0.148 54.704 54.840 0.021 0.000 0.820 51 L CB 1.780 43.853 42.059 0.023 0.000 1.303 51 L HN 0.528 nan 8.230 nan 0.000 0.411 52 V N 5.932 125.858 119.914 0.019 0.000 2.555 52 V HA 0.549 4.669 4.120 -0.000 0.000 0.302 52 V C -0.114 175.986 176.094 0.010 0.000 1.038 52 V CA -0.403 61.907 62.300 0.017 0.000 0.887 52 V CB 1.720 33.560 31.823 0.028 0.000 0.991 52 V HN 0.643 nan 8.190 nan 0.000 0.434 53 I N 5.164 125.729 120.570 -0.008 0.000 2.433 53 I HA 0.534 4.704 4.170 -0.000 0.000 0.292 53 I C -0.144 176.013 176.117 0.067 0.000 1.001 53 I CA -0.558 60.731 61.300 -0.019 0.000 1.119 53 I CB 1.767 39.669 38.000 -0.165 0.000 1.289 53 I HN 0.688 nan 8.210 nan 0.000 0.438 54 K N 4.848 125.336 120.400 0.146 0.000 2.340 54 K HA 0.449 4.769 4.320 -0.000 0.000 0.244 54 K C -1.128 175.704 176.600 0.386 0.000 0.973 54 K CA -0.904 55.523 56.287 0.234 0.000 0.828 54 K CB 1.688 34.266 32.500 0.130 0.000 1.226 54 K HN 0.350 nan 8.250 nan 0.000 0.437 55 Y N 1.848 122.272 120.300 0.205 0.000 2.480 55 Y HA 0.245 4.794 4.550 -0.000 0.000 0.341 55 Y C 1.122 176.985 175.900 -0.061 0.000 1.031 55 Y CA -0.418 57.665 58.100 -0.027 0.000 1.295 55 Y CB 0.733 39.040 38.460 -0.255 0.000 1.162 55 Y HN 0.889 nan 8.280 nan 0.000 0.523 56 A N 5.896 128.490 122.820 -0.376 0.000 1.978 56 A HA -0.176 4.144 4.320 -0.000 0.000 0.220 56 A C 2.016 179.296 177.584 -0.507 0.000 1.170 56 A CA 1.745 53.578 52.037 -0.340 0.000 0.636 56 A CB -0.305 18.554 19.000 -0.234 0.000 0.810 56 A HN 0.838 nan 8.150 nan 0.000 0.448 57 K N -0.248 119.549 120.400 -1.005 0.000 2.418 57 K HA -0.023 4.297 4.320 -0.000 0.000 0.195 57 K C -0.054 176.250 176.600 -0.492 0.000 1.035 57 K CA 0.230 56.069 56.287 -0.747 0.000 1.003 57 K CB 0.088 32.079 32.500 -0.849 0.000 0.793 57 K HN 0.352 nan 8.250 nan 0.000 0.494 58 D N 1.564 121.715 120.400 -0.414 0.000 2.344 58 D HA -0.037 4.603 4.640 -0.000 0.000 0.253 58 D C -0.298 175.942 176.300 -0.100 0.000 1.255 58 D CA 0.578 54.494 54.000 -0.140 0.000 0.894 58 D CB 1.086 41.899 40.800 0.022 0.000 1.067 58 D HN -0.109 nan 8.370 nan 0.000 0.492 59 T N 4.174 118.680 114.554 -0.080 0.000 3.264 59 T HA 0.124 4.474 4.350 -0.000 0.000 0.257 59 T C 0.397 175.085 174.700 -0.021 0.000 0.976 59 T CA -0.429 61.633 62.100 -0.063 0.000 0.908 59 T CB -0.169 68.656 68.868 -0.072 0.000 1.082 59 T HN 0.532 nan 8.240 nan 0.000 0.567 76 L N 4.509 125.746 121.223 0.024 0.000 2.369 76 L HA 0.402 4.742 4.340 -0.000 0.000 0.279 76 L C -1.795 175.095 176.870 0.034 0.000 1.108 76 L CA -1.174 53.678 54.840 0.021 0.000 0.852 76 L CB 0.297 42.363 42.059 0.013 0.000 1.169 76 L HN 0.515 nan 8.230 nan 0.000 0.452 77 P HA 0.386 nan 4.420 nan 0.000 0.271 77 P C -1.232 176.104 177.300 0.061 0.000 1.218 77 P CA -0.374 62.752 63.100 0.042 0.000 0.780 77 P CB 1.343 33.042 31.700 -0.002 0.000 0.901 78 A N 1.505 124.404 122.820 0.131 0.000 2.612 78 A HA 0.477 4.797 4.320 -0.000 0.000 0.293 78 A C 0.253 178.008 177.584 0.285 0.000 1.075 78 A CA -0.464 51.682 52.037 0.182 0.000 0.680 78 A CB 0.477 19.581 19.000 0.173 0.000 1.279 78 A HN 0.490 nan 8.150 nan 0.000 0.411 79 C N -0.079 119.352 119.300 0.220 0.000 3.188 79 C HA 0.573 5.033 4.460 -0.000 0.000 0.315 79 C C -0.067 175.118 174.990 0.326 0.000 1.285 79 C CA 0.306 59.456 59.018 0.220 0.000 1.729 79 C CB -0.651 27.134 27.740 0.074 0.000 2.257 79 C HN 0.638 nan 8.230 nan 0.000 0.645 80 L N -0.193 121.215 121.223 0.308 0.000 2.464 80 L HA 0.431 4.771 4.340 -0.000 0.000 0.266 80 L C 0.460 177.374 176.870 0.073 0.000 0.965 80 L CA -0.160 54.818 54.840 0.230 0.000 0.833 80 L CB 1.332 43.463 42.059 0.121 0.000 1.296 80 L HN 0.042 nan 8.230 nan 0.000 0.405 81 L N 2.490 123.634 121.223 -0.131 0.000 2.131 81 L HA -0.075 4.265 4.340 -0.000 0.000 0.210 81 L C 2.253 178.949 176.870 -0.290 0.000 1.092 81 L CA 0.597 55.074 54.840 -0.606 0.000 0.759 81 L CB -0.381 40.883 42.059 -1.325 0.000 0.903 81 L HN 0.706 nan 8.230 nan 0.000 0.435 82 R N 0.660 121.142 120.500 -0.032 0.000 2.139 82 R HA -0.182 4.158 4.340 -0.000 0.000 0.243 82 R C 1.579 177.913 176.300 0.056 0.000 1.145 82 R CA 1.458 57.610 56.100 0.086 0.000 0.976 82 R CB -0.771 29.581 30.300 0.088 0.000 0.866 82 R HN 0.407 nan 8.270 nan 0.000 0.449 83 D N -0.520 119.894 120.400 0.023 0.000 2.263 83 D HA -0.107 4.533 4.640 -0.000 0.000 0.208 83 D C 1.454 177.767 176.300 0.021 0.000 0.971 83 D CA 1.230 55.246 54.000 0.027 0.000 0.867 83 D CB 0.184 41.003 40.800 0.031 0.000 0.929 83 D HN 0.294 nan 8.370 nan 0.000 0.492 84 V N -3.137 116.779 119.914 0.003 0.000 3.276 84 V HA 0.528 4.648 4.120 -0.000 0.000 0.319 84 V C 1.758 177.906 176.094 0.090 0.000 1.427 84 V CA 0.178 62.489 62.300 0.019 0.000 1.102 84 V CB 0.157 31.963 31.823 -0.029 0.000 1.020 84 V HN -0.011 nan 8.190 nan 0.000 0.456 85 A N 0.512 123.419 122.820 0.145 0.000 2.019 85 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 85 A C 2.174 179.824 177.584 0.111 0.000 1.164 85 A CA 2.034 54.214 52.037 0.237 0.000 0.644 85 A CB -0.278 18.866 19.000 0.240 0.000 0.805 85 A HN 0.680 nan 8.150 nan 0.000 0.449 86 Q N 0.207 120.049 119.800 0.070 0.000 2.016 86 Q HA -0.212 4.128 4.340 -0.000 0.000 0.200 86 Q C 1.922 177.943 176.000 0.035 0.000 0.978 86 Q CA 1.694 57.520 55.803 0.040 0.000 0.833 86 Q CB -0.240 28.516 28.738 0.030 0.000 0.895 86 Q HN 0.792 nan 8.270 nan 0.000 0.427 87 E N 0.145 120.369 120.200 0.041 0.000 2.150 87 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 87 E C 1.809 178.433 176.600 0.039 0.000 0.985 87 E CA 1.052 57.473 56.400 0.034 0.000 0.814 87 E CB -0.338 29.380 29.700 0.030 0.000 0.752 87 E HN 0.443 nan 8.360 nan 0.000 0.466 88 A N 1.885 124.745 122.820 0.067 0.000 1.972 88 A HA -0.053 4.267 4.320 -0.000 0.000 0.219 88 A C 2.376 179.964 177.584 0.007 0.000 1.169 88 A CA 0.865 52.945 52.037 0.070 0.000 0.635 88 A CB -0.680 18.437 19.000 0.195 0.000 0.810 88 A HN 0.207 nan 8.150 nan 0.000 0.446 89 L N -0.843 120.379 121.223 -0.001 0.000 2.201 89 L HA -0.066 4.274 4.340 -0.000 0.000 0.212 89 L C 2.427 179.287 176.870 -0.016 0.000 1.105 89 L CA 0.785 55.609 54.840 -0.027 0.000 0.775 89 L CB -0.306 41.740 42.059 -0.023 0.000 0.913 89 L HN 0.491 nan 8.230 nan 0.000 0.440 90 G N -0.512 108.287 108.800 -0.001 0.000 2.920 90 G HA2 0.186 4.146 3.960 -0.000 0.000 0.208 90 G HA3 0.186 4.146 3.960 -0.000 0.000 0.208 90 G C 0.404 175.308 174.900 0.006 0.000 1.159 90 G CA 0.544 45.646 45.100 0.003 0.000 0.784 90 G HN 0.191 nan 8.290 nan 0.000 0.535 91 V N -4.177 115.738 119.914 0.002 0.000 3.113 91 V HA 0.880 5.000 4.120 -0.000 0.000 0.316 91 V C 0.804 176.894 176.094 -0.007 0.000 1.125 91 V CA -0.278 62.026 62.300 0.007 0.000 1.026 91 V CB 1.470 33.299 31.823 0.009 0.000 1.080 91 V HN 0.053 nan 8.190 nan 0.000 0.444 92 A N 1.084 123.910 122.820 0.009 0.000 2.063 92 A HA 0.621 4.941 4.320 -0.000 0.000 0.211 92 A C 0.686 178.173 177.584 -0.161 0.000 1.177 92 A CA 0.714 52.740 52.037 -0.019 0.000 0.759 92 A CB 0.048 19.132 19.000 0.139 0.000 0.857 92 A HN 1.069 nan 8.150 nan 0.000 0.468 93 V N 1.096 120.910 119.914 -0.165 0.000 2.531 93 V HA 0.449 4.569 4.120 -0.000 0.000 0.301 93 V C -1.021 174.998 176.094 -0.125 0.000 1.034 93 V CA -0.323 61.818 62.300 -0.265 0.000 0.865 93 V CB 1.527 33.106 31.823 -0.406 0.000 0.995 93 V HN 0.323 nan 8.190 nan 0.000 0.424 94 I N 3.815 124.320 120.570 -0.109 0.000 2.389 94 I HA 0.641 4.810 4.170 -0.000 0.000 0.288 94 I C 0.676 176.778 176.117 -0.025 0.000 0.999 94 I CA -0.322 60.959 61.300 -0.032 0.000 1.129 94 I CB 1.929 39.941 38.000 0.020 0.000 1.288 94 I HN 0.721 nan 8.210 nan 0.000 0.444 95 G N 7.078 115.873 108.800 -0.009 0.000 2.356 95 G HA2 0.778 4.738 3.960 -0.000 0.000 0.322 95 G HA3 0.778 4.738 3.960 -0.000 0.000 0.322 95 G C -0.770 174.124 174.900 -0.010 0.000 1.125 95 G CA -0.410 44.689 45.100 -0.001 0.000 0.885 95 G HN 0.503 nan 8.290 nan 0.000 0.467 96 I N 1.575 122.136 120.570 -0.016 0.000 2.447 96 I HA 0.240 4.410 4.170 -0.000 0.000 0.287 96 I C -1.128 175.003 176.117 0.022 0.000 1.023 96 I CA -0.735 60.541 61.300 -0.040 0.000 1.083 96 I CB 2.338 40.266 38.000 -0.119 0.000 1.245 96 I HN 0.378 nan 8.210 nan 0.000 0.434 97 D N 5.285 125.734 120.400 0.081 0.000 2.163 97 D HA 0.273 4.913 4.640 -0.000 0.000 0.248 97 D C -0.253 176.148 176.300 0.169 0.000 1.035 97 D CA 0.120 54.177 54.000 0.095 0.000 0.872 97 D CB 1.043 41.898 40.800 0.091 0.000 1.183 97 D HN 0.550 nan 8.370 nan 0.000 0.445 98 E N 1.616 121.851 120.200 0.057 0.000 2.252 98 E HA -0.206 4.144 4.350 -0.000 0.000 0.218 98 E C 0.974 177.547 176.600 -0.044 0.000 1.253 98 E CA 0.392 56.772 56.400 -0.034 0.000 0.705 98 E CB -1.353 28.421 29.700 0.124 0.000 1.172 98 E HN 0.686 nan 8.360 nan 0.000 0.369 99 G N 1.583 110.375 108.800 -0.012 0.000 2.462 99 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.220 99 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.220 99 G C 1.476 176.334 174.900 -0.071 0.000 1.121 99 G CA 0.999 46.157 45.100 0.096 0.000 0.758 99 G HN 0.491 nan 8.290 nan 0.000 0.559 100 Q N -0.239 119.308 119.800 -0.421 0.000 2.297 100 Q HA -0.093 4.247 4.340 -0.000 0.000 0.208 100 Q C 1.587 177.190 176.000 -0.662 0.000 0.981 100 Q CA 0.983 56.398 55.803 -0.646 0.000 0.876 100 Q CB -0.601 27.351 28.738 -1.310 0.000 0.921 100 Q HN 0.463 nan 8.270 nan 0.000 0.446 101 F N -0.112 119.443 119.950 -0.658 0.000 2.765 101 F HA 0.284 4.811 4.527 -0.000 0.000 0.302 101 F C 0.106 175.344 175.800 -0.936 0.000 1.111 101 F CA -0.758 56.648 58.000 -0.991 0.000 1.359 101 F CB 0.123 37.961 39.000 -1.936 0.000 1.097 101 F HN -0.142 nan 8.300 nan 0.000 0.577 102 F N 1.476 121.316 119.950 -0.183 0.000 2.391 102 F HA 0.336 4.863 4.527 -0.000 0.000 0.359 102 F C -1.386 174.387 175.800 -0.046 0.000 1.122 102 F CA -2.728 55.218 58.000 -0.089 0.000 1.120 102 F CB 0.562 39.498 39.000 -0.106 0.000 1.142 102 F HN -0.196 nan 8.300 nan 0.000 0.483 103 P HA -0.176 nan 4.420 nan 0.000 0.218 103 P C 0.573 177.936 177.300 0.106 0.000 1.148 103 P CA 1.384 64.544 63.100 0.100 0.000 0.822 103 P CB 0.107 31.862 31.700 0.091 0.000 0.784 104 D N -1.715 118.761 120.400 0.127 0.000 2.388 104 D HA 0.015 4.655 4.640 -0.000 0.000 0.221 104 D C 1.480 177.846 176.300 0.110 0.000 1.133 104 D CA -0.525 53.539 54.000 0.107 0.000 0.831 104 D CB -0.942 39.920 40.800 0.104 0.000 0.962 104 D HN 0.045 nan 8.370 nan 0.000 0.502 105 I N 0.547 121.180 120.570 0.105 0.000 2.194 105 I HA -0.294 3.876 4.170 -0.000 0.000 0.246 105 I C 1.841 178.018 176.117 0.101 0.000 1.093 105 I CA 1.290 62.638 61.300 0.081 0.000 1.355 105 I CB -0.005 38.043 38.000 0.081 0.000 1.046 105 I HN -0.042 nan 8.210 nan 0.000 0.413 106 V N 0.661 120.623 119.914 0.080 0.000 2.307 106 V HA -0.195 3.925 4.120 -0.000 0.000 0.245 106 V C 2.505 178.639 176.094 0.067 0.000 1.045 106 V CA 1.934 64.271 62.300 0.061 0.000 1.024 106 V CB -0.855 30.994 31.823 0.043 0.000 0.651 106 V HN 0.399 nan 8.190 nan 0.000 0.449 107 E N -0.567 119.682 120.200 0.082 0.000 2.152 107 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 107 E C 1.942 178.591 176.600 0.081 0.000 0.983 107 E CA 0.919 57.358 56.400 0.066 0.000 0.818 107 E CB -0.342 29.395 29.700 0.062 0.000 0.758 107 E HN 0.630 nan 8.360 nan 0.000 0.467 108 F N 1.236 121.170 119.950 -0.027 0.000 2.102 108 F HA -0.249 4.278 4.527 -0.000 0.000 0.298 108 F C 2.311 178.078 175.800 -0.056 0.000 1.105 108 F CA 1.419 59.391 58.000 -0.046 0.000 1.239 108 F CB -0.238 38.719 39.000 -0.070 0.000 0.991 108 F HN -0.011 nan 8.300 nan 0.000 0.474 109 C N 0.121 119.497 119.300 0.126 0.000 2.446 109 C HA -0.135 4.325 4.460 -0.000 0.000 0.277 109 C C 2.648 177.589 174.990 -0.081 0.000 1.275 109 C CA 1.315 60.338 59.018 0.008 0.000 1.727 109 C CB -1.088 26.688 27.740 0.059 0.000 2.010 109 C HN 0.601 nan 8.230 nan 0.000 0.486 110 E N 1.597 121.767 120.200 -0.050 0.000 2.106 110 E HA -0.081 4.269 4.350 -0.000 0.000 0.192 110 E C 2.069 178.612 176.600 -0.096 0.000 0.984 110 E CA 1.630 57.995 56.400 -0.058 0.000 0.806 110 E CB -0.324 29.358 29.700 -0.029 0.000 0.750 110 E HN 0.502 nan 8.360 nan 0.000 0.458 111 A N 0.603 123.346 122.820 -0.129 0.000 1.877 111 A HA -0.162 4.157 4.320 -0.000 0.000 0.216 111 A C 2.194 179.652 177.584 -0.211 0.000 1.186 111 A CA 1.903 53.845 52.037 -0.158 0.000 0.620 111 A CB -0.481 18.415 19.000 -0.173 0.000 0.822 111 A HN 0.293 nan 8.150 nan 0.000 0.443 112 M N -0.424 118.980 119.600 -0.327 0.000 2.132 112 M HA -0.084 4.396 4.480 -0.000 0.000 0.263 112 M C 2.507 178.688 176.300 -0.199 0.000 1.065 112 M CA 1.579 56.681 55.300 -0.330 0.000 1.122 112 M CB -1.498 30.802 32.600 -0.500 0.000 1.365 112 M HN 0.490 nan 8.290 nan 0.000 0.411 113 A N 0.688 123.413 122.820 -0.159 0.000 1.930 113 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 113 A C 1.939 179.467 177.584 -0.093 0.000 1.175 113 A CA 1.587 53.557 52.037 -0.112 0.000 0.627 113 A CB -0.694 18.255 19.000 -0.086 0.000 0.815 113 A HN 0.475 nan 8.150 nan 0.000 0.443 114 N N 0.331 118.977 118.700 -0.091 0.000 2.396 114 N HA -0.010 4.730 4.740 -0.000 0.000 0.180 114 N C 1.401 176.867 175.510 -0.072 0.000 1.028 114 N CA 1.147 54.154 53.050 -0.071 0.000 0.893 114 N CB -0.359 38.090 38.487 -0.063 0.000 0.967 114 N HN 0.462 nan 8.380 nan 0.000 0.440 115 A N -0.285 122.479 122.820 -0.093 0.000 2.278 115 A HA 0.445 4.765 4.320 -0.000 0.000 0.212 115 A C 1.469 179.008 177.584 -0.075 0.000 1.213 115 A CA 0.657 52.643 52.037 -0.085 0.000 0.840 115 A CB -0.356 18.580 19.000 -0.106 0.000 0.866 115 A HN 0.291 nan 8.150 nan 0.000 0.489 116 G N -0.735 108.021 108.800 -0.074 0.000 2.175 116 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.244 116 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.244 116 G C 0.087 174.935 174.900 -0.086 0.000 0.982 116 G CA 0.244 45.305 45.100 -0.065 0.000 0.641 116 G HN 0.398 nan 8.290 nan 0.000 0.527 117 K N 1.196 121.529 120.400 -0.112 0.000 2.237 117 K HA 0.552 4.872 4.320 -0.000 0.000 0.270 117 K C 0.324 176.823 176.600 -0.168 0.000 1.015 117 K CA -0.215 55.987 56.287 -0.141 0.000 0.949 117 K CB 0.630 33.041 32.500 -0.149 0.000 0.976 117 K HN 0.094 nan 8.250 nan 0.000 0.472 118 T N 1.766 116.175 114.554 -0.242 0.000 2.729 118 T HA 0.274 4.624 4.350 -0.000 0.000 0.296 118 T C -0.180 174.389 174.700 -0.219 0.000 0.928 118 T CA -0.517 61.418 62.100 -0.275 0.000 1.045 118 T CB 0.324 68.880 68.868 -0.520 0.000 0.902 118 T HN 0.122 nan 8.240 nan 0.000 0.500 119 V N 6.133 125.965 119.914 -0.136 0.000 2.384 119 V HA 0.506 4.626 4.120 -0.000 0.000 0.287 119 V C -0.084 175.979 176.094 -0.053 0.000 1.020 119 V CA -0.810 61.442 62.300 -0.080 0.000 0.850 119 V CB 1.277 33.069 31.823 -0.053 0.000 0.987 119 V HN 0.776 nan 8.190 nan 0.000 0.436 120 I N 5.175 125.724 120.570 -0.036 0.000 2.389 120 I HA 0.535 4.704 4.170 -0.000 0.000 0.288 120 I C -0.758 175.356 176.117 -0.004 0.000 0.999 120 I CA -0.793 60.500 61.300 -0.011 0.000 1.129 120 I CB 2.059 40.064 38.000 0.008 0.000 1.288 120 I HN 0.275 nan 8.210 nan 0.000 0.444 121 V N 5.318 125.229 119.914 -0.005 0.000 2.409 121 V HA 0.640 4.760 4.120 -0.000 0.000 0.291 121 V C 0.265 176.350 176.094 -0.015 0.000 1.020 121 V CA -0.603 61.691 62.300 -0.009 0.000 0.848 121 V CB 1.569 33.385 31.823 -0.011 0.000 0.990 121 V HN 0.818 nan 8.190 nan 0.000 0.430 122 A N 4.028 126.839 122.820 -0.015 0.000 2.290 122 A HA 0.967 5.287 4.320 -0.000 0.000 0.310 122 A C 0.079 177.625 177.584 -0.064 0.000 1.202 122 A CA 0.017 52.035 52.037 -0.032 0.000 0.837 122 A CB 1.037 20.025 19.000 -0.020 0.000 1.139 122 A HN 1.595 nan 8.150 nan 0.000 0.509 123 A N 2.252 125.012 122.820 -0.100 0.000 2.589 123 A HA 0.608 4.928 4.320 -0.000 0.000 0.296 123 A C -0.803 176.666 177.584 -0.191 0.000 1.062 123 A CA -0.605 51.323 52.037 -0.181 0.000 0.686 123 A CB 0.601 19.497 19.000 -0.173 0.000 1.282 123 A HN 0.821 nan 8.150 nan 0.000 0.404 124 L N 2.172 123.218 121.223 -0.294 0.000 2.453 124 L HA 0.128 4.468 4.340 -0.000 0.000 0.272 124 L C 1.212 178.014 176.870 -0.113 0.000 1.182 124 L CA -0.258 54.461 54.840 -0.203 0.000 0.858 124 L CB 0.585 42.502 42.059 -0.236 0.000 1.120 124 L HN 0.991 nan 8.230 nan 0.000 0.474 125 D N 1.133 121.515 120.400 -0.030 0.000 2.213 125 D HA 0.009 4.649 4.640 -0.000 0.000 0.205 125 D C 0.690 177.034 176.300 0.074 0.000 0.961 125 D CA 0.426 54.432 54.000 0.009 0.000 0.853 125 D CB 0.309 41.108 40.800 -0.001 0.000 0.967 125 D HN 0.511 nan 8.370 nan 0.000 0.496 126 G N 0.265 109.127 108.800 0.104 0.000 2.524 126 G HA2 0.475 4.435 3.960 -0.000 0.000 0.310 126 G HA3 0.475 4.435 3.960 -0.000 0.000 0.310 126 G C -0.039 174.949 174.900 0.147 0.000 1.279 126 G CA -0.273 44.883 45.100 0.093 0.000 0.974 126 G HN 0.180 nan 8.290 nan 0.000 0.484 127 T N -1.166 113.345 114.554 -0.070 0.000 2.732 127 T HA 0.263 4.613 4.350 -0.000 0.000 0.287 127 T C 1.555 176.269 174.700 0.023 0.000 0.993 127 T CA 0.265 62.251 62.100 -0.191 0.000 0.966 127 T CB 0.380 68.965 68.868 -0.471 0.000 1.047 127 T HN 0.972 nan 8.240 nan 0.000 0.527 128 F N -0.154 119.817 119.950 0.034 0.000 2.373 128 F HA 0.038 4.565 4.527 -0.000 0.000 0.300 128 F C 2.000 177.906 175.800 0.177 0.000 1.080 128 F CA 0.733 58.834 58.000 0.169 0.000 1.417 128 F CB -1.156 37.974 39.000 0.218 0.000 1.070 128 F HN 0.529 nan 8.300 nan 0.000 0.546 129 Q N 0.289 119.684 119.800 -0.675 0.000 2.280 129 Q HA 0.213 4.553 4.340 -0.000 0.000 0.201 129 Q C 0.047 175.891 176.000 -0.260 0.000 0.890 129 Q CA -0.163 55.336 55.803 -0.507 0.000 0.947 129 Q CB 0.091 28.401 28.738 -0.712 0.000 1.081 129 Q HN 0.432 nan 8.270 nan 0.000 0.502 130 R N 0.711 121.074 120.500 -0.228 0.000 3.525 130 R HA -0.131 4.209 4.340 -0.000 0.000 0.276 130 R C -0.726 175.471 176.300 -0.171 0.000 1.116 130 R CA 0.647 56.605 56.100 -0.237 0.000 0.745 130 R CB -0.967 29.044 30.300 -0.482 0.000 1.185 130 R HN 0.003 nan 8.270 nan 0.000 0.454 131 K N 0.048 120.346 120.400 -0.170 0.000 2.221 131 K HA 0.444 4.764 4.320 -0.000 0.000 0.243 131 K C -2.442 174.101 176.600 -0.095 0.000 0.968 131 K CA -2.591 53.617 56.287 -0.132 0.000 0.846 131 K CB 0.840 33.243 32.500 -0.163 0.000 1.141 131 K HN -0.251 nan 8.250 nan 0.000 0.434 132 P HA -0.012 nan 4.420 nan 0.000 0.262 132 P C -0.533 176.774 177.300 0.012 0.000 1.182 132 P CA 0.074 63.172 63.100 -0.004 0.000 0.761 132 P CB 0.105 31.804 31.700 -0.002 0.000 0.795 133 F N 4.730 124.630 119.950 -0.083 0.000 2.405 133 F HA 0.407 4.934 4.527 -0.000 0.000 0.358 133 F C 1.378 177.110 175.800 -0.113 0.000 1.151 133 F CA 0.508 58.440 58.000 -0.114 0.000 1.161 133 F CB -0.840 38.052 39.000 -0.181 0.000 1.245 133 F HN 0.655 nan 8.300 nan 0.000 0.545 134 G N 4.138 113.077 108.800 0.232 0.000 2.596 134 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.295 134 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.295 134 G C 0.729 175.674 174.900 0.075 0.000 1.240 134 G CA 0.259 45.444 45.100 0.141 0.000 0.985 134 G HN 1.317 nan 8.290 nan 0.000 0.555 135 A N -1.071 121.781 122.820 0.054 0.000 2.345 135 A HA 0.569 4.889 4.320 -0.000 0.000 0.225 135 A C 2.114 179.713 177.584 0.023 0.000 1.243 135 A CA 1.269 53.328 52.037 0.036 0.000 0.875 135 A CB -0.084 18.939 19.000 0.038 0.000 0.929 135 A HN 1.298 nan 8.150 nan 0.000 0.502 136 I N -0.093 120.485 120.570 0.014 0.000 2.264 136 I HA -0.215 3.954 4.170 -0.000 0.000 0.248 136 I C 1.917 178.033 176.117 -0.002 0.000 1.111 136 I CA 1.446 62.740 61.300 -0.009 0.000 1.382 136 I CB -0.080 37.889 38.000 -0.052 0.000 1.060 136 I HN 0.395 nan 8.210 nan 0.000 0.418 137 L N 0.241 121.468 121.223 0.006 0.000 2.362 137 L HA -0.126 4.214 4.340 -0.000 0.000 0.219 137 L C 1.818 178.691 176.870 0.004 0.000 1.134 137 L CA 0.487 55.329 54.840 0.004 0.000 0.807 137 L CB -0.934 41.129 42.059 0.006 0.000 0.927 137 L HN 0.295 nan 8.230 nan 0.000 0.447 138 N N 0.413 119.118 118.700 0.008 0.000 2.443 138 N HA -0.107 4.632 4.740 -0.000 0.000 0.184 138 N C 1.862 177.376 175.510 0.007 0.000 1.037 138 N CA 0.942 53.997 53.050 0.009 0.000 0.896 138 N CB -0.058 38.437 38.487 0.014 0.000 0.959 138 N HN 0.401 nan 8.380 nan 0.000 0.442 139 L N 0.171 121.397 121.223 0.005 0.000 2.201 139 L HA -0.089 4.251 4.340 -0.000 0.000 0.212 139 L C 2.080 178.949 176.870 -0.002 0.000 1.105 139 L CA 0.456 55.298 54.840 0.003 0.000 0.775 139 L CB -0.257 41.803 42.059 0.001 0.000 0.913 139 L HN -0.039 nan 8.230 nan 0.000 0.440 140 V N 0.603 120.515 119.914 -0.002 0.000 2.255 140 V HA -0.182 3.938 4.120 -0.000 0.000 0.247 140 V C -0.222 175.870 176.094 -0.003 0.000 1.051 140 V CA 2.009 64.307 62.300 -0.004 0.000 1.018 140 V CB -1.583 30.238 31.823 -0.003 0.000 0.641 140 V HN 0.391 nan 8.190 nan 0.000 0.445 141 P HA -0.038 nan 4.420 nan 0.000 0.230 141 P C 1.414 178.712 177.300 -0.004 0.000 1.158 141 P CA 1.118 64.217 63.100 -0.003 0.000 0.769 141 P CB -0.058 31.641 31.700 -0.002 0.000 0.807 142 L N -2.234 118.986 121.223 -0.005 0.000 2.567 142 L HA 0.251 4.591 4.340 -0.000 0.000 0.225 142 L C 1.078 177.942 176.870 -0.011 0.000 1.119 142 L CA -0.318 54.517 54.840 -0.008 0.000 0.871 142 L CB -0.259 41.796 42.059 -0.007 0.000 1.036 142 L HN -0.139 nan 8.230 nan 0.000 0.459 143 A N -0.244 122.570 122.820 -0.009 0.000 2.312 143 A HA 0.392 4.711 4.320 -0.000 0.000 0.326 143 A C 0.573 178.152 177.584 -0.009 0.000 1.172 143 A CA -0.428 51.603 52.037 -0.010 0.000 0.821 143 A CB 0.992 19.987 19.000 -0.009 0.000 1.166 143 A HN 0.114 nan 8.150 nan 0.000 0.493 144 E N 0.364 120.558 120.200 -0.010 0.000 2.285 144 E HA 0.059 4.409 4.350 -0.000 0.000 0.194 144 E C 0.380 176.979 176.600 -0.002 0.000 0.997 144 E CA 1.281 57.677 56.400 -0.006 0.000 0.845 144 E CB 0.310 30.006 29.700 -0.007 0.000 0.782 144 E HN 0.495 nan 8.360 nan 0.000 0.491 145 S N -0.396 115.303 115.700 -0.002 0.000 2.572 145 S HA 0.554 5.024 4.470 -0.000 0.000 0.274 145 S C -1.612 172.987 174.600 -0.002 0.000 1.150 145 S CA -0.804 57.396 58.200 0.000 0.000 0.944 145 S CB 1.131 64.334 63.200 0.006 0.000 1.071 145 S HN -0.132 nan 8.310 nan 0.000 0.479 146 V N 4.762 124.673 119.914 -0.004 0.000 2.668 146 V HA 0.712 4.832 4.120 -0.000 0.000 0.304 146 V C -0.371 175.718 176.094 -0.008 0.000 1.071 146 V CA -0.619 61.677 62.300 -0.007 0.000 0.894 146 V CB 1.590 33.408 31.823 -0.007 0.000 1.008 146 V HN 0.985 nan 8.190 nan 0.000 0.425 147 V N 1.611 121.519 119.914 -0.010 0.000 2.914 147 V HA 0.774 4.894 4.120 -0.000 0.000 0.314 147 V C -0.770 175.313 176.094 -0.019 0.000 1.084 147 V CA -0.996 61.296 62.300 -0.012 0.000 0.963 147 V CB 2.156 33.973 31.823 -0.010 0.000 1.025 147 V HN 0.851 nan 8.190 nan 0.000 0.432 148 K N 3.207 123.594 120.400 -0.023 0.000 2.450 148 K HA 0.638 4.958 4.320 -0.000 0.000 0.257 148 K C -0.914 175.665 176.600 -0.035 0.000 0.953 148 K CA -0.731 55.536 56.287 -0.033 0.000 0.844 148 K CB 1.426 33.904 32.500 -0.038 0.000 1.103 148 K HN 0.859 nan 8.250 nan 0.000 0.429 149 L N 2.470 123.672 121.223 -0.035 0.000 2.466 149 L HA 0.309 4.648 4.340 -0.000 0.000 0.257 149 L C 0.736 177.580 176.870 -0.042 0.000 1.189 149 L CA -0.457 54.365 54.840 -0.029 0.000 0.813 149 L CB 0.947 42.994 42.059 -0.020 0.000 1.118 149 L HN 0.733 nan 8.230 nan 0.000 0.471 150 T N -1.422 113.114 114.554 -0.030 0.000 2.918 150 T HA 0.776 5.125 4.350 -0.000 0.000 0.286 150 T C -0.284 174.416 174.700 0.000 0.000 1.026 150 T CA -0.759 61.319 62.100 -0.036 0.000 1.031 150 T CB 2.081 70.930 68.868 -0.032 0.000 1.046 150 T HN 0.705 nan 8.240 nan 0.000 0.479 151 A N 1.595 124.423 122.820 0.013 0.000 2.352 151 A HA 0.836 5.156 4.320 -0.000 0.000 0.299 151 A C -0.358 177.262 177.584 0.061 0.000 1.160 151 A CA -0.895 51.184 52.037 0.069 0.000 0.933 151 A CB 0.919 20.000 19.000 0.134 0.000 1.387 151 A HN 0.829 nan 8.150 nan 0.000 0.487 152 V N 0.000 119.966 119.914 0.086 0.000 2.427 152 V HA 0.265 4.385 4.120 -0.000 0.000 0.286 152 V C 0.351 176.486 176.094 0.069 0.000 1.034 152 V CA -0.699 61.651 62.300 0.084 0.000 0.893 152 V CB 1.005 32.892 31.823 0.107 0.000 0.982 152 V HN 0.961 nan 8.190 nan 0.000 0.452 153 C N 6.423 125.741 119.300 0.029 0.000 2.648 153 C HA 0.183 4.643 4.460 -0.000 0.000 0.415 153 C C 1.735 176.611 174.990 -0.190 0.000 1.366 153 C CA -0.080 58.907 59.018 -0.052 0.000 1.756 153 C CB -0.798 26.895 27.740 -0.078 0.000 2.549 153 C HN 0.976 nan 8.230 nan 0.000 0.597 154 M N 3.322 122.788 119.600 -0.224 0.000 2.618 154 M HA 0.035 4.515 4.480 -0.000 0.000 0.240 154 M C 1.606 177.511 176.300 -0.659 0.000 1.123 154 M CA 1.239 56.327 55.300 -0.353 0.000 1.060 154 M CB -0.055 32.318 32.600 -0.378 0.000 1.535 154 M HN 0.795 nan 8.290 nan 0.000 0.507 155 E N -1.454 118.324 120.200 -0.704 0.000 2.414 155 E HA 0.008 4.358 4.350 -0.000 0.000 0.208 155 E C 1.492 177.636 176.600 -0.760 0.000 0.820 155 E CA 0.457 56.477 56.400 -0.634 0.000 1.143 155 E CB 0.728 30.232 29.700 -0.326 0.000 1.150 155 E HN 0.652 nan 8.360 nan 0.000 0.540 156 C N -1.457 117.391 119.300 -0.753 0.000 3.882 156 C HA 0.393 4.852 4.460 -0.000 0.000 0.340 156 C C 0.418 175.224 174.990 -0.307 0.000 1.563 156 C CA -0.530 58.199 59.018 -0.482 0.000 1.870 156 C CB -0.630 27.018 27.740 -0.154 0.000 2.795 156 C HN 0.419 nan 8.230 nan 0.000 0.692 157 F N 0.368 120.311 119.950 -0.011 0.000 2.840 157 F HA -0.148 4.379 4.527 -0.000 0.000 0.310 157 F C 0.962 176.763 175.800 0.003 0.000 0.688 157 F CA 0.923 58.918 58.000 -0.009 0.000 1.286 157 F CB -2.252 36.739 39.000 -0.014 0.000 1.612 157 F HN 0.394 nan 8.300 nan 0.000 0.335 158 R N 1.087 121.639 120.500 0.087 0.000 2.668 158 R HA 0.346 4.686 4.340 -0.000 0.000 0.268 158 R C 0.701 177.030 176.300 0.049 0.000 1.232 158 R CA -0.672 55.468 56.100 0.067 0.000 1.166 158 R CB 0.341 30.669 30.300 0.046 0.000 1.179 158 R HN 0.280 nan 8.270 nan 0.000 0.606 159 E N -0.022 120.199 120.200 0.034 0.000 2.373 159 E HA 0.210 4.559 4.350 -0.000 0.000 0.267 159 E C -0.844 175.751 176.600 -0.009 0.000 1.032 159 E CA -0.167 56.242 56.400 0.014 0.000 0.889 159 E CB 1.133 30.834 29.700 0.001 0.000 0.984 159 E HN 0.465 nan 8.360 nan 0.000 0.425 160 A N 1.484 124.288 122.820 -0.025 0.000 2.342 160 A HA 0.602 4.921 4.320 -0.000 0.000 0.323 160 A C 0.094 177.567 177.584 -0.186 0.000 1.125 160 A CA -0.303 51.698 52.037 -0.061 0.000 0.785 160 A CB 1.538 20.548 19.000 0.017 0.000 1.221 160 A HN 0.649 nan 8.150 nan 0.000 0.463 161 A N 1.345 123.885 122.820 -0.467 0.000 2.469 161 A HA 0.602 4.922 4.320 -0.000 0.000 0.245 161 A C -0.259 176.826 177.584 -0.833 0.000 1.221 161 A CA 0.335 51.941 52.037 -0.717 0.000 0.946 161 A CB 0.171 18.597 19.000 -0.956 0.000 1.049 161 A HN 0.728 nan 8.150 nan 0.000 0.529 162 Y N -1.473 118.831 120.300 0.006 0.000 2.634 162 Y HA 0.647 5.197 4.550 -0.000 0.000 0.340 162 Y C 0.033 175.996 175.900 0.104 0.000 1.058 162 Y CA -1.380 56.717 58.100 -0.006 0.000 1.081 162 Y CB 1.167 39.546 38.460 -0.135 0.000 1.295 162 Y HN -0.123 nan 8.280 nan 0.000 0.487 163 T N 1.447 116.190 114.554 0.315 0.000 2.792 163 T HA 0.392 4.741 4.350 -0.000 0.000 0.280 163 T C -0.870 174.108 174.700 0.464 0.000 0.990 163 T CA -1.023 61.276 62.100 0.332 0.000 0.960 163 T CB 1.046 70.030 68.868 0.193 0.000 0.939 163 T HN 0.471 nan 8.240 nan 0.000 0.439 164 K N 2.519 123.184 120.400 0.442 0.000 2.185 164 K HA 0.452 4.771 4.320 -0.000 0.000 0.269 164 K C -0.050 176.745 176.600 0.326 0.000 0.987 164 K CA -0.891 55.587 56.287 0.319 0.000 0.865 164 K CB 1.167 33.754 32.500 0.145 0.000 1.090 164 K HN 0.469 nan 8.250 nan 0.000 0.450 165 R N 4.999 125.652 120.500 0.256 0.000 2.340 165 R HA 0.148 4.488 4.340 -0.000 0.000 0.300 165 R C 0.570 176.791 176.300 -0.130 0.000 1.069 165 R CA -0.204 55.874 56.100 -0.038 0.000 0.984 165 R CB 0.506 30.702 30.300 -0.174 0.000 1.003 165 R HN 0.807 nan 8.270 nan 0.000 0.459 166 L N 3.041 124.117 121.223 -0.245 0.000 2.179 166 L HA 0.119 4.459 4.340 -0.000 0.000 0.208 166 L C 1.492 178.261 176.870 -0.169 0.000 1.096 166 L CA 0.869 55.589 54.840 -0.201 0.000 0.779 166 L CB -0.325 41.575 42.059 -0.265 0.000 0.922 166 L HN 0.796 nan 8.230 nan 0.000 0.443 167 G N -0.655 108.017 108.800 -0.214 0.000 2.543 167 G HA2 0.263 4.223 3.960 -0.000 0.000 0.267 167 G HA3 0.263 4.223 3.960 -0.000 0.000 0.267 167 G C 0.778 175.592 174.900 -0.143 0.000 1.406 167 G CA 0.535 45.533 45.100 -0.170 0.000 1.048 167 G HN 0.175 nan 8.290 nan 0.000 0.548 168 T N -2.281 112.200 114.554 -0.122 0.000 3.010 168 T HA 0.236 4.586 4.350 -0.000 0.000 0.257 168 T C 0.376 175.019 174.700 -0.095 0.000 1.020 168 T CA -0.064 61.986 62.100 -0.083 0.000 0.938 168 T CB 0.067 68.903 68.868 -0.054 0.000 1.049 168 T HN 0.426 nan 8.240 nan 0.000 0.522 169 E N 1.763 121.872 120.200 -0.152 0.000 2.452 169 E HA 0.199 4.548 4.350 -0.000 0.000 0.261 169 E C 0.621 177.105 176.600 -0.192 0.000 0.987 169 E CA 0.154 56.461 56.400 -0.156 0.000 0.926 169 E CB 0.695 30.286 29.700 -0.182 0.000 0.934 169 E HN 0.383 nan 8.360 nan 0.000 0.452 170 K N 1.861 122.216 120.400 -0.075 0.000 2.373 170 K HA 0.011 4.331 4.320 -0.000 0.000 0.200 170 K C 0.082 176.751 176.600 0.115 0.000 1.054 170 K CA -0.081 56.243 56.287 0.062 0.000 1.065 170 K CB 0.440 33.000 32.500 0.100 0.000 0.886 170 K HN 0.539 nan 8.250 nan 0.000 0.546 171 E N 1.386 121.593 120.200 0.013 0.000 2.373 171 E HA 0.025 4.375 4.350 -0.000 0.000 0.263 171 E C 0.986 177.636 176.600 0.083 0.000 1.073 171 E CA -0.152 56.283 56.400 0.057 0.000 0.894 171 E CB 1.362 31.080 29.700 0.030 0.000 1.008 171 E HN -0.276 nan 8.360 nan 0.000 0.420 172 V N 1.569 121.573 119.914 0.151 0.000 2.237 172 V HA -0.220 3.900 4.120 -0.000 0.000 0.245 172 V C 1.423 177.636 176.094 0.199 0.000 1.046 172 V CA 2.109 64.509 62.300 0.167 0.000 1.007 172 V CB -0.660 31.175 31.823 0.020 0.000 0.638 172 V HN 0.827 nan 8.190 nan 0.000 0.445 173 E N 0.793 121.137 120.200 0.240 0.000 2.029 173 E HA 0.281 4.631 4.350 -0.000 0.000 0.276 173 E C -1.367 175.334 176.600 0.168 0.000 1.163 173 E CA -0.095 56.493 56.400 0.314 0.000 0.909 173 E CB 0.489 30.345 29.700 0.260 0.000 1.046 173 E HN 0.264 nan 8.360 nan 0.000 0.406 174 V N 6.834 126.876 119.914 0.214 0.000 2.419 174 V HA 0.199 4.319 4.120 -0.000 0.000 0.287 174 V C -0.175 176.058 176.094 0.232 0.000 1.017 174 V CA -0.966 61.418 62.300 0.139 0.000 0.844 174 V CB 1.064 32.914 31.823 0.044 0.000 1.011 174 V HN 0.651 nan 8.190 nan 0.000 0.429 175 I N 3.946 124.591 120.570 0.123 0.000 2.692 175 I HA 0.651 4.821 4.170 -0.000 0.000 0.284 175 I C 0.978 177.202 176.117 0.179 0.000 1.159 175 I CA 0.750 62.126 61.300 0.126 0.000 1.423 175 I CB 0.527 38.536 38.000 0.014 0.000 1.380 175 I HN 0.842 nan 8.210 nan 0.000 0.580 176 G N 3.356 112.300 108.800 0.240 0.000 2.340 176 G HA2 0.509 4.469 3.960 -0.000 0.000 0.298 176 G HA3 0.509 4.469 3.960 -0.000 0.000 0.298 176 G C -0.586 174.511 174.900 0.329 0.000 1.498 176 G CA -0.239 45.014 45.100 0.255 0.000 0.847 176 G HN 0.890 nan 8.290 nan 0.000 0.594 177 G N -0.841 108.143 108.800 0.306 0.000 3.134 177 G HA2 0.679 4.639 3.960 -0.000 0.000 0.158 177 G HA3 0.679 4.639 3.960 -0.000 0.000 0.158 177 G C 1.539 176.766 174.900 0.545 0.000 1.334 177 G CA 0.757 46.109 45.100 0.419 0.000 1.001 177 G HN 1.716 nan 8.290 nan 0.000 0.600 178 A N 0.310 123.387 122.820 0.428 0.000 2.121 178 A HA -0.002 4.318 4.320 -0.000 0.000 0.218 178 A C 1.917 179.545 177.584 0.073 0.000 1.154 178 A CA 2.133 54.272 52.037 0.169 0.000 0.679 178 A CB -0.622 18.297 19.000 -0.136 0.000 0.795 178 A HN 0.625 nan 8.150 nan 0.000 0.458 179 D N 0.051 120.497 120.400 0.077 0.000 2.178 179 D HA -0.178 4.461 4.640 -0.000 0.000 0.201 179 D C 1.399 177.656 176.300 -0.071 0.000 0.980 179 D CA 1.450 55.450 54.000 0.000 0.000 0.842 179 D CB -0.264 40.546 40.800 0.016 0.000 0.948 179 D HN 0.503 nan 8.370 nan 0.000 0.472 180 K N -1.623 118.747 120.400 -0.050 0.000 2.373 180 K HA 0.145 4.465 4.320 -0.000 0.000 0.200 180 K C -0.494 175.813 176.600 -0.487 0.000 1.054 180 K CA -0.092 56.027 56.287 -0.280 0.000 1.065 180 K CB 1.053 33.355 32.500 -0.331 0.000 0.886 180 K HN 0.096 nan 8.250 nan 0.000 0.546 181 Y N -0.429 119.895 120.300 0.039 0.000 2.513 181 Y HA 0.319 4.869 4.550 -0.000 0.000 0.340 181 Y C -0.689 175.357 175.900 0.244 0.000 1.055 181 Y CA -0.956 57.231 58.100 0.144 0.000 1.020 181 Y CB 1.596 40.205 38.460 0.247 0.000 1.301 181 Y HN -0.072 nan 8.280 nan 0.000 0.453 182 H N 0.189 119.517 119.070 0.430 0.000 2.495 182 H HA 0.516 5.072 4.556 -0.000 0.000 0.348 182 H C -0.681 174.885 175.328 0.397 0.000 1.113 182 H CA -1.141 55.091 56.048 0.306 0.000 1.195 182 H CB 1.572 31.411 29.762 0.129 0.000 1.521 182 H HN 0.662 nan 8.280 nan 0.000 0.509 183 S N 2.298 118.333 115.700 0.558 0.000 2.549 183 S HA 0.376 4.846 4.470 -0.000 0.000 0.279 183 S C 0.185 174.921 174.600 0.226 0.000 1.321 183 S CA -0.770 57.665 58.200 0.392 0.000 1.054 183 S CB 0.679 64.112 63.200 0.388 0.000 0.899 183 S HN 0.459 nan 8.310 nan 0.000 0.497 184 V N -0.617 119.428 119.914 0.217 0.000 3.007 184 V HA 0.747 4.867 4.120 -0.000 0.000 0.311 184 V C 0.465 176.671 176.094 0.186 0.000 1.120 184 V CA -1.359 61.047 62.300 0.176 0.000 0.980 184 V CB 0.530 32.493 31.823 0.233 0.000 1.033 184 V HN 1.291 nan 8.190 nan 0.000 0.429 185 C N 2.525 121.911 119.300 0.143 0.000 2.560 185 C HA 0.556 5.016 4.460 -0.000 0.000 0.334 185 C C 2.019 177.213 174.990 0.340 0.000 1.404 185 C CA 0.192 59.319 59.018 0.182 0.000 2.410 185 C CB 0.506 28.308 27.740 0.102 0.000 2.268 185 C HN 1.227 nan 8.230 nan 0.000 0.673 186 R N -0.287 120.440 120.500 0.379 0.000 2.073 186 R HA -0.053 4.287 4.340 -0.000 0.000 0.234 186 R C 2.059 178.537 176.300 0.296 0.000 1.134 186 R CA 1.768 58.059 56.100 0.319 0.000 0.952 186 R CB -0.394 30.092 30.300 0.309 0.000 0.850 186 R HN 0.872 nan 8.270 nan 0.000 0.433 187 L N -0.221 121.143 121.223 0.235 0.000 2.056 187 L HA -0.210 4.130 4.340 -0.000 0.000 0.207 187 L C 2.644 179.619 176.870 0.175 0.000 1.078 187 L CA 1.039 56.003 54.840 0.206 0.000 0.749 187 L CB -0.384 41.752 42.059 0.129 0.000 0.901 187 L HN 0.377 nan 8.230 nan 0.000 0.433 188 C N -1.422 117.955 119.300 0.129 0.000 2.446 188 C HA -0.168 4.292 4.460 -0.000 0.000 0.279 188 C C 2.695 177.730 174.990 0.075 0.000 1.366 188 C CA 0.007 59.070 59.018 0.076 0.000 1.763 188 C CB -0.836 26.917 27.740 0.021 0.000 1.929 188 C HN 0.508 nan 8.230 nan 0.000 0.509 189 Y N 0.154 120.433 120.300 -0.035 0.000 2.224 189 Y HA -0.079 4.470 4.550 -0.000 0.000 0.289 189 Y C 1.409 177.134 175.900 -0.292 0.000 1.146 189 Y CA 1.542 59.518 58.100 -0.207 0.000 1.182 189 Y CB -0.225 37.976 38.460 -0.432 0.000 0.983 189 Y HN 0.303 nan 8.280 nan 0.000 0.524 190 F N 1.435 121.446 119.950 0.103 0.000 2.713 190 F HA 0.298 4.825 4.527 -0.000 0.000 0.294 190 F C 0.478 176.273 175.800 -0.008 0.000 1.152 190 F CA -0.128 57.893 58.000 0.035 0.000 1.385 190 F CB -0.588 38.465 39.000 0.090 0.000 0.981 190 F HN -0.138 nan 8.300 nan 0.000 0.514 191 K N 0.000 120.452 120.400 0.087 0.000 2.780 191 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 191 K CA 0.000 56.318 56.287 0.052 0.000 0.838 191 K CB 0.000 32.532 32.500 0.053 0.000 1.064 191 K HN 0.000 nan 8.250 nan 0.000 0.543