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 1r45_1_C DATA FIRST_RESID 45 DATA SEQUENCE TFTEFTNVEE AKKWGNAQYK KYGLSKPEQE AIKFYTRDAS KINGPLRANQ DATA SEQUENCE GNENGLPADI LQKVKLIDQS FSKMKMPQNI ILFRGDDPAY LGPEFQDKIL DATA SEQUENCE NKDGTINKTV FEQVKAKFLK KDRTEYGYIS TSLMSAQFGG RPIVTKFKVT DATA SEQUENCE NGSKGGYIDP ISYFPGQLEV LLPRNNSYYI SDMQISPNNR QIMITAMIFK 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 45 T HA 0.000 nan 4.350 nan 0.000 0.228 45 T C 0.000 174.485 174.700 -0.359 0.000 1.109 45 T CA 0.000 61.957 62.100 -0.238 0.000 1.349 45 T CB 0.000 68.680 68.868 -0.313 0.000 0.612 46 F N 3.142 123.065 119.950 -0.046 0.000 2.404 46 F HA 0.521 5.048 4.527 -0.000 0.000 0.354 46 F C 0.780 176.503 175.800 -0.129 0.000 1.122 46 F CA -0.589 57.365 58.000 -0.076 0.000 1.080 46 F CB 1.093 40.049 39.000 -0.074 0.000 1.131 46 F HN -0.131 nan 8.300 nan 0.000 0.471 47 T N 3.126 117.649 114.554 -0.052 0.000 2.871 47 T HA -0.009 4.341 4.350 -0.000 0.000 0.296 47 T C -0.064 174.480 174.700 -0.261 0.000 0.998 47 T CA 0.303 62.259 62.100 -0.241 0.000 1.162 47 T CB 0.015 68.639 68.868 -0.408 0.000 0.947 47 T HN 0.577 nan 8.240 nan 0.000 0.536 48 E N 3.245 123.289 120.200 -0.261 0.000 2.279 48 E HA 0.308 4.658 4.350 -0.000 0.000 0.252 48 E C -1.033 175.490 176.600 -0.129 0.000 0.894 48 E CA -0.640 55.697 56.400 -0.107 0.000 0.785 48 E CB 0.506 30.233 29.700 0.046 0.000 1.237 48 E HN 0.400 nan 8.360 nan 0.000 0.418 49 F N 2.170 122.145 119.950 0.041 0.000 2.495 49 F HA 0.116 4.643 4.527 -0.000 0.000 0.365 49 F C 1.682 177.520 175.800 0.064 0.000 1.090 49 F CA 0.373 58.391 58.000 0.031 0.000 1.235 49 F CB 1.402 40.404 39.000 0.004 0.000 1.119 49 F HN 0.458 nan 8.300 nan 0.000 0.562 50 T N -1.588 113.094 114.554 0.213 0.000 3.091 50 T HA 0.153 4.502 4.350 -0.000 0.000 0.277 50 T C 0.005 174.759 174.700 0.090 0.000 0.996 50 T CA -0.465 61.703 62.100 0.113 0.000 0.897 50 T CB -0.255 68.651 68.868 0.064 0.000 1.109 50 T HN 0.536 nan 8.240 nan 0.000 0.534 51 N N 0.613 119.393 118.700 0.133 0.000 2.295 51 N HA 0.254 4.994 4.740 -0.000 0.000 0.293 51 N C 0.698 176.252 175.510 0.073 0.000 1.040 51 N CA -0.364 52.738 53.050 0.087 0.000 0.840 51 N CB 2.664 41.205 38.487 0.091 0.000 1.468 51 N HN -0.127 nan 8.380 nan 0.000 0.478 52 V N 3.447 123.380 119.914 0.033 0.000 2.295 52 V HA -0.182 3.938 4.120 -0.000 0.000 0.246 52 V C 2.355 178.451 176.094 0.003 0.000 1.049 52 V CA 1.714 64.021 62.300 0.012 0.000 1.024 52 V CB -0.512 31.314 31.823 0.005 0.000 0.648 52 V HN 0.740 nan 8.190 nan 0.000 0.447 53 E N -0.236 119.975 120.200 0.017 0.000 2.070 53 E HA -0.290 4.060 4.350 -0.000 0.000 0.197 53 E C 2.305 178.916 176.600 0.017 0.000 1.004 53 E CA 1.822 58.233 56.400 0.017 0.000 0.805 53 E CB -0.087 29.629 29.700 0.026 0.000 0.744 53 E HN 0.676 nan 8.360 nan 0.000 0.451 54 E N -0.075 120.159 120.200 0.057 0.000 2.077 54 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 54 E C 1.965 178.516 176.600 -0.082 0.000 0.989 54 E CA 0.921 57.393 56.400 0.119 0.000 0.800 54 E CB -0.092 29.774 29.700 0.278 0.000 0.746 54 E HN 0.248 nan 8.360 nan 0.000 0.452 55 A N 1.419 124.073 122.820 -0.277 0.000 1.883 55 A HA -0.271 4.048 4.320 -0.000 0.000 0.217 55 A C 1.953 179.247 177.584 -0.484 0.000 1.186 55 A CA 1.807 53.352 52.037 -0.820 0.000 0.624 55 A CB -0.374 18.392 19.000 -0.391 0.000 0.822 55 A HN 0.063 nan 8.150 nan 0.000 0.444 56 K N -0.472 119.812 120.400 -0.193 0.000 2.057 56 K HA -0.146 4.173 4.320 -0.000 0.000 0.207 56 K C 2.222 178.743 176.600 -0.132 0.000 1.049 56 K CA 1.566 57.793 56.287 -0.100 0.000 0.931 56 K CB -0.143 32.358 32.500 0.003 0.000 0.714 56 K HN 0.516 nan 8.250 nan 0.000 0.440 57 K N 0.219 120.570 120.400 -0.082 0.000 2.032 57 K HA -0.226 4.094 4.320 -0.000 0.000 0.209 57 K C 1.988 178.554 176.600 -0.056 0.000 1.048 57 K CA 1.771 58.034 56.287 -0.039 0.000 0.927 57 K CB -0.226 32.291 32.500 0.027 0.000 0.712 57 K HN 0.288 nan 8.250 nan 0.000 0.441 58 W N 0.726 121.882 121.300 -0.240 0.000 2.379 58 W HA -0.080 4.580 4.660 -0.000 0.000 0.307 58 W C 1.819 178.140 176.519 -0.330 0.000 1.200 58 W CA 2.008 59.248 57.345 -0.176 0.000 1.297 58 W CB -0.648 28.813 29.460 0.001 0.000 1.140 58 W HN 0.182 nan 8.180 nan 0.000 0.507 59 G N 0.674 109.323 108.800 -0.252 0.000 2.433 59 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.216 59 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.216 59 G C 1.398 175.887 174.900 -0.685 0.000 1.186 59 G CA 1.327 45.795 45.100 -1.053 0.000 0.779 59 G HN 0.246 nan 8.290 nan 0.000 0.543 60 N N 1.316 119.803 118.700 -0.356 0.000 2.149 60 N HA -0.098 4.642 4.740 -0.000 0.000 0.188 60 N C 2.424 177.851 175.510 -0.137 0.000 1.019 60 N CA 1.326 54.338 53.050 -0.064 0.000 0.857 60 N CB -0.509 37.964 38.487 -0.023 0.000 0.997 60 N HN 0.328 nan 8.380 nan 0.000 0.426 61 A N 0.867 123.520 122.820 -0.279 0.000 1.930 61 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 61 A C 2.150 179.486 177.584 -0.413 0.000 1.175 61 A CA 1.093 52.953 52.037 -0.295 0.000 0.627 61 A CB -0.255 18.573 19.000 -0.288 0.000 0.815 61 A HN 0.133 nan 8.150 nan 0.000 0.443 62 Q N -1.511 117.904 119.800 -0.642 0.000 2.083 62 Q HA -0.142 4.198 4.340 -0.000 0.000 0.198 62 Q C 1.924 177.414 176.000 -0.851 0.000 0.969 62 Q CA 1.741 57.143 55.803 -0.668 0.000 0.838 62 Q CB -0.765 27.459 28.738 -0.857 0.000 0.900 62 Q HN 0.861 nan 8.270 nan 0.000 0.436 63 Y N 1.871 121.701 120.300 -0.783 0.000 2.207 63 Y HA -0.213 4.337 4.550 0.000 0.000 0.287 63 Y C 1.786 177.283 175.900 -0.672 0.000 1.156 63 Y CA 1.469 59.028 58.100 -0.902 0.000 1.182 63 Y CB 0.099 38.467 38.460 -0.153 0.000 0.979 63 Y HN -0.094 nan 8.280 nan 0.000 0.521 64 K N 0.900 121.023 120.400 -0.462 0.000 2.211 64 K HA -0.145 4.174 4.320 -0.000 0.000 0.204 64 K C 1.649 178.009 176.600 -0.400 0.000 1.047 64 K CA 1.506 57.582 56.287 -0.351 0.000 0.935 64 K CB -0.206 32.200 32.500 -0.156 0.000 0.728 64 K HN 0.483 nan 8.250 nan 0.000 0.452 65 K N -0.678 119.451 120.400 -0.453 0.000 2.400 65 K HA -0.003 4.317 4.320 -0.000 0.000 0.194 65 K C 1.671 178.192 176.600 -0.132 0.000 1.033 65 K CA 0.229 56.366 56.287 -0.251 0.000 1.021 65 K CB 0.059 32.455 32.500 -0.174 0.000 0.808 65 K HN 0.022 nan 8.250 nan 0.000 0.505 66 Y N 0.833 120.977 120.300 -0.260 0.000 2.163 66 Y HA -0.011 4.539 4.550 -0.000 0.000 0.288 66 Y C 1.767 177.554 175.900 -0.189 0.000 1.136 66 Y CA 0.757 58.726 58.100 -0.218 0.000 1.147 66 Y CB -0.973 37.325 38.460 -0.270 0.000 0.987 66 Y HN 0.224 nan 8.280 nan 0.000 0.509 67 G N 0.861 109.612 108.800 -0.082 0.000 2.314 67 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.292 67 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.292 67 G C -0.122 174.755 174.900 -0.039 0.000 1.059 67 G CA 0.108 45.166 45.100 -0.070 0.000 0.982 67 G HN 0.281 nan 8.290 nan 0.000 0.505 68 L N 0.846 122.046 121.223 -0.038 0.000 2.485 68 L HA 0.337 4.677 4.340 -0.000 0.000 0.275 68 L C 1.605 178.468 176.870 -0.011 0.000 1.207 68 L CA 0.250 55.078 54.840 -0.021 0.000 0.855 68 L CB 0.641 42.704 42.059 0.007 0.000 1.114 68 L HN 0.581 nan 8.230 nan 0.000 0.485 69 S N 2.171 117.861 115.700 -0.016 0.000 2.600 69 S HA 0.089 4.559 4.470 -0.000 0.000 0.265 69 S C 0.954 175.555 174.600 0.002 0.000 1.325 69 S CA -0.517 57.678 58.200 -0.008 0.000 1.002 69 S CB 1.283 64.475 63.200 -0.012 0.000 0.921 69 S HN 0.747 nan 8.310 nan 0.000 0.554 70 K N 1.244 121.647 120.400 0.006 0.000 2.020 70 K HA -0.085 4.235 4.320 -0.000 0.000 0.212 70 K C -0.990 175.615 176.600 0.008 0.000 1.050 70 K CA 1.820 58.114 56.287 0.011 0.000 0.929 70 K CB -1.427 31.079 32.500 0.009 0.000 0.714 70 K HN 0.495 nan 8.250 nan 0.000 0.443 71 P HA -0.123 nan 4.420 nan 0.000 0.218 71 P C 0.397 177.690 177.300 -0.011 0.000 1.149 71 P CA 1.359 64.455 63.100 -0.007 0.000 0.817 71 P CB 0.055 31.748 31.700 -0.012 0.000 0.785 72 E N -0.369 119.820 120.200 -0.018 0.000 2.072 72 E HA -0.200 4.149 4.350 -0.000 0.000 0.191 72 E C 2.176 178.762 176.600 -0.024 0.000 0.985 72 E CA 0.995 57.371 56.400 -0.040 0.000 0.801 72 E CB -0.389 29.274 29.700 -0.062 0.000 0.750 72 E HN 0.392 nan 8.360 nan 0.000 0.452 73 Q N 0.595 120.399 119.800 0.007 0.000 2.084 73 Q HA -0.180 4.159 4.340 -0.000 0.000 0.202 73 Q C 2.016 178.044 176.000 0.047 0.000 0.978 73 Q CA 1.174 56.999 55.803 0.037 0.000 0.844 73 Q CB -0.017 28.758 28.738 0.062 0.000 0.898 73 Q HN 0.330 nan 8.270 nan 0.000 0.426 74 E N 0.560 120.785 120.200 0.042 0.000 2.077 74 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 74 E C 1.978 178.635 176.600 0.095 0.000 0.989 74 E CA 0.963 57.401 56.400 0.063 0.000 0.800 74 E CB -0.122 29.600 29.700 0.037 0.000 0.746 74 E HN 0.346 nan 8.360 nan 0.000 0.452 75 A N 1.143 123.994 122.820 0.052 0.000 1.898 75 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 75 A C 2.171 179.838 177.584 0.137 0.000 1.181 75 A CA 0.999 53.077 52.037 0.068 0.000 0.620 75 A CB -0.522 18.476 19.000 -0.003 0.000 0.819 75 A HN 0.124 nan 8.150 nan 0.000 0.442 76 I N -0.592 120.010 120.570 0.053 0.000 2.179 76 I HA -0.260 3.910 4.170 -0.000 0.000 0.242 76 I C 2.557 178.771 176.117 0.163 0.000 1.088 76 I CA 1.813 63.139 61.300 0.043 0.000 1.357 76 I CB -0.220 37.753 38.000 -0.046 0.000 1.051 76 I HN 0.364 nan 8.210 nan 0.000 0.409 77 K N 0.829 121.314 120.400 0.143 0.000 2.063 77 K HA -0.256 4.064 4.320 -0.000 0.000 0.208 77 K C 2.266 178.975 176.600 0.183 0.000 1.048 77 K CA 1.755 58.134 56.287 0.153 0.000 0.928 77 K CB -0.266 32.308 32.500 0.124 0.000 0.713 77 K HN 0.161 nan 8.250 nan 0.000 0.442 78 F N 0.721 120.713 119.950 0.070 0.000 2.095 78 F HA -0.295 4.232 4.527 -0.000 0.000 0.298 78 F C 2.149 177.977 175.800 0.047 0.000 1.104 78 F CA 1.859 59.882 58.000 0.039 0.000 1.232 78 F CB -0.585 38.442 39.000 0.044 0.000 0.987 78 F HN 0.174 nan 8.300 nan 0.000 0.475 79 Y N 1.417 121.807 120.300 0.150 0.000 2.128 79 Y HA -0.269 4.282 4.550 0.000 0.000 0.284 79 Y C 2.802 178.687 175.900 -0.026 0.000 1.154 79 Y CA 2.598 60.728 58.100 0.051 0.000 1.149 79 Y CB -1.080 37.412 38.460 0.053 0.000 0.976 79 Y HN 0.206 nan 8.280 nan 0.000 0.505 80 T N -1.328 113.295 114.554 0.115 0.000 2.929 80 T HA -0.210 4.140 4.350 -0.000 0.000 0.271 80 T C 1.983 176.680 174.700 -0.006 0.000 1.085 80 T CA 1.354 63.495 62.100 0.068 0.000 1.125 80 T CB -0.536 68.456 68.868 0.207 0.000 0.874 80 T HN 0.473 nan 8.240 nan 0.000 0.494 81 R N 1.484 121.828 120.500 -0.260 0.000 2.092 81 R HA -0.049 4.291 4.340 -0.000 0.000 0.231 81 R C -0.155 175.954 176.300 -0.318 0.000 1.119 81 R CA 1.624 57.364 56.100 -0.601 0.000 0.970 81 R CB 0.092 29.824 30.300 -0.946 0.000 0.864 81 R HN 0.400 nan 8.270 nan 0.000 0.440 82 D N -1.850 118.328 120.400 -0.370 0.000 2.296 82 D HA 0.134 4.774 4.640 -0.000 0.000 0.224 82 D C -0.240 175.846 176.300 -0.356 0.000 1.324 82 D CA 0.130 53.957 54.000 -0.288 0.000 0.940 82 D CB 1.257 41.892 40.800 -0.274 0.000 1.492 82 D HN 0.124 nan 8.370 nan 0.000 0.531 83 A N 2.037 124.610 122.820 -0.411 0.000 2.019 83 A HA -0.104 4.216 4.320 -0.000 0.000 0.219 83 A C 2.057 179.523 177.584 -0.195 0.000 1.164 83 A CA 1.877 53.540 52.037 -0.624 0.000 0.644 83 A CB -0.348 18.205 19.000 -0.744 0.000 0.805 83 A HN 0.605 nan 8.150 nan 0.000 0.449 84 S N -0.086 115.550 115.700 -0.106 0.000 2.419 84 S HA -0.161 4.308 4.470 -0.000 0.000 0.233 84 S C 1.648 176.269 174.600 0.034 0.000 1.016 84 S CA 1.318 59.517 58.200 -0.003 0.000 0.974 84 S CB -0.249 62.947 63.200 -0.007 0.000 0.786 84 S HN 0.447 nan 8.310 nan 0.000 0.492 85 K N 0.777 121.177 120.400 0.001 0.000 2.283 85 K HA 0.183 4.503 4.320 -0.000 0.000 0.202 85 K C 1.696 178.416 176.600 0.200 0.000 1.048 85 K CA 0.555 56.890 56.287 0.080 0.000 0.948 85 K CB -0.324 32.190 32.500 0.024 0.000 0.742 85 K HN 0.458 nan 8.250 nan 0.000 0.458 86 I N 0.614 121.326 120.570 0.237 0.000 3.132 86 I HA -0.069 4.101 4.170 -0.000 0.000 0.255 86 I C 1.420 177.723 176.117 0.309 0.000 1.118 86 I CA 0.448 61.960 61.300 0.354 0.000 1.463 86 I CB -0.837 37.510 38.000 0.579 0.000 1.356 86 I HN 0.047 nan 8.210 nan 0.000 0.463 87 N N 1.750 120.640 118.700 0.318 0.000 2.166 87 N HA -0.103 4.637 4.740 -0.000 0.000 0.186 87 N C 1.917 177.533 175.510 0.176 0.000 1.019 87 N CA 1.465 54.676 53.050 0.269 0.000 0.856 87 N CB -0.621 38.037 38.487 0.285 0.000 0.993 87 N HN 0.393 nan 8.380 nan 0.000 0.426 88 G N 2.079 110.962 108.800 0.139 0.000 2.514 88 G HA2 -0.195 3.764 3.960 -0.000 0.000 0.217 88 G HA3 -0.195 3.764 3.960 -0.000 0.000 0.217 88 G C -0.711 174.239 174.900 0.083 0.000 1.198 88 G CA 0.708 45.868 45.100 0.100 0.000 0.780 88 G HN 0.345 nan 8.290 nan 0.000 0.565 89 P HA -0.053 nan 4.420 nan 0.000 0.215 89 P C 2.150 179.474 177.300 0.041 0.000 1.157 89 P CA 0.680 63.817 63.100 0.063 0.000 0.868 89 P CB -0.149 31.603 31.700 0.085 0.000 0.788 90 L N -1.072 120.195 121.223 0.073 0.000 2.013 90 L HA -0.223 4.117 4.340 -0.000 0.000 0.212 90 L C 2.683 179.541 176.870 -0.020 0.000 1.073 90 L CA 1.751 56.616 54.840 0.042 0.000 0.753 90 L CB -0.532 41.576 42.059 0.083 0.000 0.890 90 L HN -0.067 nan 8.230 nan 0.000 0.432 91 R N -0.599 119.931 120.500 0.050 0.000 2.075 91 R HA -0.099 4.241 4.340 -0.000 0.000 0.232 91 R C 2.410 178.647 176.300 -0.104 0.000 1.126 91 R CA 1.159 57.281 56.100 0.037 0.000 0.963 91 R CB -0.432 29.966 30.300 0.162 0.000 0.858 91 R HN 0.353 nan 8.270 nan 0.000 0.435 92 A N 1.549 124.340 122.820 -0.048 0.000 1.908 92 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 92 A C 1.563 179.074 177.584 -0.122 0.000 1.181 92 A CA 1.402 53.403 52.037 -0.059 0.000 0.627 92 A CB -0.355 18.633 19.000 -0.018 0.000 0.818 92 A HN 0.298 nan 8.150 nan 0.000 0.445 93 N N -0.290 118.321 118.700 -0.148 0.000 2.314 93 N HA 0.052 4.792 4.740 -0.000 0.000 0.200 93 N C -0.473 174.853 175.510 -0.306 0.000 1.135 93 N CA 0.204 53.155 53.050 -0.165 0.000 0.835 93 N CB 0.174 38.603 38.487 -0.097 0.000 0.989 93 N HN 0.510 nan 8.380 nan 0.000 0.478 94 Q N -0.396 119.056 119.800 -0.580 0.000 2.395 94 Q HA -0.267 4.073 4.340 -0.000 0.000 0.326 94 Q C 0.916 176.448 176.000 -0.781 0.000 1.302 94 Q CA 0.645 55.710 55.803 -1.231 0.000 0.949 94 Q CB -1.551 26.789 28.738 -0.663 0.000 1.204 94 Q HN 0.625 nan 8.270 nan 0.000 0.444 95 G N -0.664 107.870 108.800 -0.443 0.000 2.199 95 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.254 95 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.254 95 G C -0.017 174.855 174.900 -0.047 0.000 0.982 95 G CA 0.009 45.066 45.100 -0.071 0.000 0.632 95 G HN 0.468 nan 8.290 nan 0.000 0.529 96 N N 1.608 120.257 118.700 -0.085 0.000 2.402 96 N HA 0.353 5.093 4.740 -0.000 0.000 0.259 96 N C 1.452 176.947 175.510 -0.025 0.000 1.167 96 N CA 0.520 53.544 53.050 -0.044 0.000 0.949 96 N CB 0.337 38.793 38.487 -0.052 0.000 1.212 96 N HN 0.583 nan 8.380 nan 0.000 0.493 97 E N 2.279 122.477 120.200 -0.004 0.000 2.160 97 E HA -0.205 4.144 4.350 -0.000 0.000 0.195 97 E C 0.956 177.560 176.600 0.006 0.000 0.991 97 E CA 1.008 57.414 56.400 0.010 0.000 0.810 97 E CB -0.094 29.619 29.700 0.022 0.000 0.742 97 E HN 0.680 nan 8.360 nan 0.000 0.466 98 N N 0.220 118.920 118.700 0.000 0.000 2.272 98 N HA -0.128 4.612 4.740 -0.000 0.000 0.185 98 N C 1.762 177.269 175.510 -0.004 0.000 1.014 98 N CA 0.758 53.807 53.050 -0.001 0.000 0.870 98 N CB -0.099 38.386 38.487 -0.004 0.000 0.975 98 N HN 0.210 nan 8.380 nan 0.000 0.433 99 G N 0.279 109.073 108.800 -0.010 0.000 2.838 99 G HA2 0.141 4.101 3.960 -0.000 0.000 0.210 99 G HA3 0.141 4.101 3.960 -0.000 0.000 0.210 99 G C 0.521 175.420 174.900 -0.003 0.000 1.153 99 G CA -0.266 44.827 45.100 -0.012 0.000 0.778 99 G HN 0.047 nan 8.290 nan 0.000 0.539 100 L N 1.465 122.692 121.223 0.005 0.000 2.439 100 L HA 0.265 4.605 4.340 -0.000 0.000 0.269 100 L C -1.865 175.016 176.870 0.018 0.000 1.179 100 L CA -1.760 53.091 54.840 0.019 0.000 0.828 100 L CB 0.543 42.621 42.059 0.033 0.000 1.106 100 L HN -0.081 nan 8.230 nan 0.000 0.467 101 P HA -0.025 nan 4.420 nan 0.000 0.267 101 P C 0.166 177.474 177.300 0.014 0.000 1.200 101 P CA -0.003 63.108 63.100 0.019 0.000 0.772 101 P CB 0.765 32.482 31.700 0.027 0.000 0.855 102 A N 3.503 126.327 122.820 0.006 0.000 1.892 102 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 102 A C 1.756 179.333 177.584 -0.012 0.000 1.188 102 A CA 2.230 54.267 52.037 -0.001 0.000 0.631 102 A CB -1.227 17.771 19.000 -0.004 0.000 0.822 102 A HN 0.679 nan 8.150 nan 0.000 0.447 103 D N 0.174 120.561 120.400 -0.022 0.000 2.117 103 D HA -0.142 4.497 4.640 -0.000 0.000 0.198 103 D C 1.669 177.926 176.300 -0.072 0.000 0.982 103 D CA 1.100 55.064 54.000 -0.059 0.000 0.828 103 D CB -0.629 40.127 40.800 -0.075 0.000 0.967 103 D HN 0.348 nan 8.370 nan 0.000 0.464 104 I N 0.515 121.073 120.570 -0.021 0.000 2.286 104 I HA -0.136 4.034 4.170 -0.000 0.000 0.248 104 I C 2.493 178.636 176.117 0.043 0.000 1.115 104 I CA 0.466 61.782 61.300 0.027 0.000 1.392 104 I CB -1.033 37.017 38.000 0.082 0.000 1.065 104 I HN 0.082 nan 8.210 nan 0.000 0.418 105 L N 0.750 121.992 121.223 0.031 0.000 2.046 105 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 105 L C 2.524 179.412 176.870 0.030 0.000 1.077 105 L CA 1.832 56.695 54.840 0.038 0.000 0.747 105 L CB -0.705 41.369 42.059 0.025 0.000 0.896 105 L HN 0.136 nan 8.230 nan 0.000 0.432 106 Q N 0.128 119.928 119.800 0.000 0.000 2.084 106 Q HA -0.213 4.127 4.340 -0.000 0.000 0.202 106 Q C 2.214 178.208 176.000 -0.010 0.000 0.978 106 Q CA 1.903 57.700 55.803 -0.011 0.000 0.844 106 Q CB -0.110 28.607 28.738 -0.035 0.000 0.898 106 Q HN 0.536 nan 8.270 nan 0.000 0.426 107 K N -1.082 119.301 120.400 -0.028 0.000 2.025 107 K HA -0.063 4.256 4.320 -0.000 0.000 0.207 107 K C 2.046 178.684 176.600 0.064 0.000 1.049 107 K CA 1.333 57.609 56.287 -0.018 0.000 0.933 107 K CB -0.223 32.236 32.500 -0.068 0.000 0.714 107 K HN 0.011 nan 8.250 nan 0.000 0.438 108 V N 1.983 121.974 119.914 0.129 0.000 2.332 108 V HA -0.312 3.808 4.120 -0.000 0.000 0.248 108 V C 2.089 178.289 176.094 0.177 0.000 1.055 108 V CA 1.786 64.221 62.300 0.226 0.000 1.038 108 V CB -0.388 31.572 31.823 0.228 0.000 0.651 108 V HN 0.304 nan 8.190 nan 0.000 0.450 109 K N -0.527 119.935 120.400 0.103 0.000 2.063 109 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 109 K C 2.084 178.725 176.600 0.067 0.000 1.048 109 K CA 1.516 57.852 56.287 0.080 0.000 0.928 109 K CB -0.296 32.232 32.500 0.047 0.000 0.713 109 K HN 0.363 nan 8.250 nan 0.000 0.442 110 L N 0.520 121.765 121.223 0.038 0.000 2.056 110 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 110 L C 2.245 179.101 176.870 -0.025 0.000 1.078 110 L CA 1.004 55.845 54.840 0.002 0.000 0.749 110 L CB -0.277 41.772 42.059 -0.016 0.000 0.901 110 L HN 0.171 nan 8.230 nan 0.000 0.433 111 I N -0.343 120.211 120.570 -0.027 0.000 2.226 111 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 111 I C 2.065 178.213 176.117 0.052 0.000 1.100 111 I CA 1.092 62.312 61.300 -0.133 0.000 1.374 111 I CB -0.438 37.358 38.000 -0.341 0.000 1.057 111 I HN 0.250 nan 8.210 nan 0.000 0.413 112 D N 0.678 121.229 120.400 0.252 0.000 2.104 112 D HA -0.227 4.413 4.640 -0.000 0.000 0.194 112 D C 2.241 178.687 176.300 0.243 0.000 0.994 112 D CA 1.353 55.569 54.000 0.359 0.000 0.830 112 D CB -0.321 40.623 40.800 0.240 0.000 0.959 112 D HN 0.394 nan 8.370 nan 0.000 0.452 113 Q N 0.215 120.078 119.800 0.105 0.000 2.124 113 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 113 Q C 2.214 178.211 176.000 -0.005 0.000 0.977 113 Q CA 1.641 57.474 55.803 0.051 0.000 0.850 113 Q CB -0.073 28.676 28.738 0.020 0.000 0.901 113 Q HN 0.310 nan 8.270 nan 0.000 0.429 114 S N -0.321 115.312 115.700 -0.111 0.000 2.419 114 S HA -0.142 4.328 4.470 -0.000 0.000 0.233 114 S C 1.473 175.883 174.600 -0.316 0.000 1.016 114 S CA 0.778 58.824 58.200 -0.257 0.000 0.974 114 S CB -0.457 62.506 63.200 -0.395 0.000 0.786 114 S HN 0.301 nan 8.310 nan 0.000 0.492 115 F N 3.112 123.023 119.950 -0.065 0.000 2.546 115 F HA 0.046 4.573 4.527 -0.000 0.000 0.298 115 F C 2.770 178.536 175.800 -0.056 0.000 1.120 115 F CA 0.649 58.608 58.000 -0.070 0.000 1.456 115 F CB -0.633 38.354 39.000 -0.021 0.000 1.088 115 F HN 0.410 nan 8.300 nan 0.000 0.572 116 S N -0.250 115.502 115.700 0.087 0.000 2.469 116 S HA -0.163 4.307 4.470 -0.000 0.000 0.238 116 S C 1.608 176.217 174.600 0.015 0.000 0.998 116 S CA 0.938 59.170 58.200 0.053 0.000 0.957 116 S CB -0.365 62.857 63.200 0.037 0.000 0.764 116 S HN 0.446 nan 8.310 nan 0.000 0.514 117 K N -0.025 120.348 120.400 -0.046 0.000 2.355 117 K HA 0.372 4.692 4.320 -0.000 0.000 0.198 117 K C -0.116 176.398 176.600 -0.143 0.000 1.039 117 K CA 0.180 56.428 56.287 -0.065 0.000 1.075 117 K CB 0.354 32.803 32.500 -0.085 0.000 0.870 117 K HN 0.418 nan 8.250 nan 0.000 0.540 118 M N 2.350 121.829 119.600 -0.202 0.000 2.053 118 M HA 0.312 4.792 4.480 -0.000 0.000 0.297 118 M C -1.115 175.194 176.300 0.015 0.000 0.921 118 M CA -0.623 54.473 55.300 -0.340 0.000 0.918 118 M CB 1.492 33.697 32.600 -0.658 0.000 1.499 118 M HN -0.226 nan 8.290 nan 0.000 0.422 119 K N 2.971 123.436 120.400 0.108 0.000 2.435 119 K HA 0.610 4.930 4.320 -0.000 0.000 0.251 119 K C -0.769 175.975 176.600 0.241 0.000 0.954 119 K CA -0.842 55.544 56.287 0.165 0.000 0.820 119 K CB 2.097 34.678 32.500 0.135 0.000 1.292 119 K HN 0.556 nan 8.250 nan 0.000 0.436 120 M N 3.440 123.191 119.600 0.252 0.000 2.246 120 M HA 0.091 4.571 4.480 -0.000 0.000 0.350 120 M C -1.483 174.988 176.300 0.286 0.000 1.406 120 M CA -1.862 53.635 55.300 0.328 0.000 1.089 120 M CB -0.072 32.691 32.600 0.271 0.000 1.782 120 M HN 0.255 nan 8.290 nan 0.000 0.457 121 P HA 0.030 nan 4.420 nan 0.000 0.257 121 P C -0.598 176.845 177.300 0.238 0.000 1.281 121 P CA 0.507 63.759 63.100 0.252 0.000 0.826 121 P CB 0.394 32.231 31.700 0.228 0.000 1.237 122 Q N -1.477 118.474 119.800 0.253 0.000 2.578 122 Q HA 0.280 4.620 4.340 -0.000 0.000 0.284 122 Q C -1.321 174.752 176.000 0.121 0.000 0.960 122 Q CA -0.944 54.955 55.803 0.160 0.000 0.809 122 Q CB 0.232 29.072 28.738 0.169 0.000 1.462 122 Q HN -0.251 nan 8.270 nan 0.000 0.392 123 N N 1.401 120.123 118.700 0.036 0.000 2.411 123 N HA 0.267 5.007 4.740 -0.000 0.000 0.261 123 N C -0.664 174.922 175.510 0.126 0.000 1.248 123 N CA 0.570 53.641 53.050 0.035 0.000 0.885 123 N CB 0.477 38.744 38.487 -0.367 0.000 1.062 123 N HN 0.621 nan 8.380 nan 0.000 0.471 124 I N 1.716 122.461 120.570 0.292 0.000 2.913 124 I HA 0.322 4.492 4.170 -0.000 0.000 0.302 124 I C -1.292 174.862 176.117 0.063 0.000 1.246 124 I CA -0.849 60.511 61.300 0.100 0.000 1.010 124 I CB 1.806 39.783 38.000 -0.039 0.000 1.259 124 I HN 0.179 nan 8.210 nan 0.000 0.434 125 I N 7.006 127.528 120.570 -0.079 0.000 2.331 125 I HA 0.412 4.582 4.170 -0.000 0.000 0.292 125 I C -0.357 175.556 176.117 -0.341 0.000 0.998 125 I CA -0.344 60.784 61.300 -0.287 0.000 1.267 125 I CB 1.026 38.823 38.000 -0.338 0.000 1.386 125 I HN 0.408 nan 8.210 nan 0.000 0.476 126 L N 6.067 127.065 121.223 -0.375 0.000 2.341 126 L HA 0.593 4.933 4.340 -0.000 0.000 0.267 126 L C -0.983 175.679 176.870 -0.345 0.000 1.009 126 L CA -0.680 54.039 54.840 -0.202 0.000 0.819 126 L CB 1.995 44.057 42.059 0.006 0.000 1.323 126 L HN 0.265 nan 8.230 nan 0.000 0.425 127 F N 0.398 120.467 119.950 0.199 0.000 2.577 127 F HA 0.728 5.255 4.527 0.000 0.000 0.318 127 F C -0.003 175.777 175.800 -0.033 0.000 1.065 127 F CA -0.684 57.386 58.000 0.116 0.000 0.929 127 F CB 2.122 41.270 39.000 0.245 0.000 1.237 127 F HN 0.322 nan 8.300 nan 0.000 0.468 128 R N 0.100 120.455 120.500 -0.241 0.000 2.774 128 R HA 0.805 5.144 4.340 -0.000 0.000 0.272 128 R C -1.140 174.444 176.300 -1.194 0.000 1.000 128 R CA -0.838 54.803 56.100 -0.766 0.000 0.906 128 R CB 2.259 32.410 30.300 -0.247 0.000 1.227 128 R HN 0.894 nan 8.270 nan 0.000 0.468 129 G N 1.176 109.165 108.800 -1.351 0.000 2.448 129 G HA2 0.506 4.466 3.960 -0.000 0.000 0.324 129 G HA3 0.506 4.466 3.960 -0.000 0.000 0.324 129 G C -1.426 173.273 174.900 -0.335 0.000 1.203 129 G CA -0.296 44.428 45.100 -0.626 0.000 0.954 129 G HN 0.552 nan 8.290 nan 0.000 0.480 130 D N -0.237 120.020 120.400 -0.238 0.000 2.596 130 D HA 0.310 4.950 4.640 -0.000 0.000 0.234 130 D C -1.066 175.194 176.300 -0.066 0.000 1.181 130 D CA -0.386 53.516 54.000 -0.164 0.000 0.856 130 D CB 2.986 43.596 40.800 -0.318 0.000 1.498 130 D HN 0.271 nan 8.370 nan 0.000 0.446 131 D N 0.045 120.449 120.400 0.007 0.000 2.385 131 D HA 0.253 4.893 4.640 -0.000 0.000 0.254 131 D C -1.578 174.771 176.300 0.080 0.000 1.053 131 D CA -1.456 52.563 54.000 0.032 0.000 0.992 131 D CB 1.383 42.206 40.800 0.038 0.000 1.145 131 D HN -0.087 nan 8.370 nan 0.000 0.523 132 P HA -0.125 nan 4.420 nan 0.000 0.218 132 P C 0.985 178.365 177.300 0.134 0.000 1.146 132 P CA 1.376 64.531 63.100 0.092 0.000 0.813 132 P CB 0.141 31.882 31.700 0.069 0.000 0.778 133 A N -1.135 121.762 122.820 0.128 0.000 2.024 133 A HA -0.253 4.067 4.320 -0.000 0.000 0.220 133 A C 2.146 179.835 177.584 0.176 0.000 1.164 133 A CA 1.399 53.517 52.037 0.135 0.000 0.643 133 A CB -1.917 17.150 19.000 0.112 0.000 0.806 133 A HN 0.220 nan 8.150 nan 0.000 0.451 134 Y N 0.578 120.928 120.300 0.083 0.000 2.241 134 Y HA -0.184 4.366 4.550 -0.000 0.000 0.286 134 Y C 1.631 177.634 175.900 0.173 0.000 1.166 134 Y CA 1.929 60.093 58.100 0.108 0.000 1.203 134 Y CB -0.256 38.233 38.460 0.049 0.000 0.977 134 Y HN 0.248 nan 8.280 nan 0.000 0.529 135 L N 0.135 121.375 121.223 0.028 0.000 2.554 135 L HA 0.211 4.551 4.340 -0.000 0.000 0.226 135 L C 1.087 178.166 176.870 0.348 0.000 1.137 135 L CA 0.373 55.245 54.840 0.052 0.000 0.863 135 L CB -0.962 41.117 42.059 0.034 0.000 0.985 135 L HN 0.461 nan 8.230 nan 0.000 0.451 136 G N -0.165 108.754 108.800 0.199 0.000 2.619 136 G HA2 -0.142 3.817 3.960 -0.000 0.000 0.686 136 G HA3 -0.142 3.817 3.960 -0.000 0.000 0.686 136 G C -2.320 172.640 174.900 0.100 0.000 1.256 136 G CA -0.437 44.749 45.100 0.144 0.000 0.826 136 G HN -0.099 nan 8.290 nan 0.000 0.619 137 P HA -0.098 nan 4.420 nan 0.000 0.219 137 P C 1.492 178.766 177.300 -0.043 0.000 1.146 137 P CA 1.870 64.976 63.100 0.010 0.000 0.808 137 P CB 0.019 31.716 31.700 -0.004 0.000 0.779 138 E N -0.903 119.203 120.200 -0.156 0.000 2.478 138 E HA -0.099 4.251 4.350 -0.000 0.000 0.198 138 E C 0.847 177.218 176.600 -0.382 0.000 1.046 138 E CA 0.831 57.035 56.400 -0.328 0.000 0.870 138 E CB -0.547 28.835 29.700 -0.530 0.000 0.818 138 E HN 0.240 nan 8.360 nan 0.000 0.527 139 F N 1.084 121.065 119.950 0.052 0.000 2.747 139 F HA 0.129 4.656 4.527 -0.000 0.000 0.305 139 F C 2.463 178.289 175.800 0.043 0.000 1.065 139 F CA 0.106 58.138 58.000 0.053 0.000 1.230 139 F CB -0.173 38.867 39.000 0.067 0.000 1.027 139 F HN -0.014 nan 8.300 nan 0.000 0.607 140 Q N 0.249 120.177 119.800 0.212 0.000 2.197 140 Q HA -0.198 4.142 4.340 -0.000 0.000 0.207 140 Q C 0.313 176.376 176.000 0.105 0.000 0.984 140 Q CA 2.171 58.059 55.803 0.143 0.000 0.869 140 Q CB -0.426 28.377 28.738 0.108 0.000 0.906 140 Q HN 0.253 nan 8.270 nan 0.000 0.426 141 D N -0.075 120.381 120.400 0.092 0.000 2.349 141 D HA 0.119 4.759 4.640 -0.000 0.000 0.214 141 D C 0.990 177.334 176.300 0.074 0.000 1.063 141 D CA 0.260 54.300 54.000 0.067 0.000 0.847 141 D CB 0.457 41.285 40.800 0.046 0.000 0.933 141 D HN 0.326 nan 8.370 nan 0.000 0.513 142 K N -0.157 120.309 120.400 0.111 0.000 2.436 142 K HA 0.111 4.431 4.320 -0.000 0.000 0.198 142 K C 1.600 178.268 176.600 0.114 0.000 1.174 142 K CA -0.200 56.158 56.287 0.119 0.000 0.951 142 K CB 0.848 33.447 32.500 0.166 0.000 1.040 142 K HN -0.074 nan 8.250 nan 0.000 0.536 143 I N 1.737 122.380 120.570 0.122 0.000 2.493 143 I HA -0.081 4.089 4.170 -0.000 0.000 0.254 143 I C 0.287 176.421 176.117 0.027 0.000 1.160 143 I CA 1.066 62.409 61.300 0.072 0.000 1.445 143 I CB 0.116 38.144 38.000 0.046 0.000 1.086 143 I HN -0.057 nan 8.210 nan 0.000 0.433 144 L N 1.729 122.967 121.223 0.026 0.000 2.289 144 L HA 0.296 4.636 4.340 -0.000 0.000 0.285 144 L C 0.167 177.043 176.870 0.009 0.000 1.049 144 L CA -0.675 54.167 54.840 0.003 0.000 0.804 144 L CB 0.374 42.433 42.059 -0.000 0.000 1.195 144 L HN 0.068 nan 8.230 nan 0.000 0.428 145 N N 2.035 120.734 118.700 -0.001 0.000 2.371 145 N HA 0.000 4.740 4.740 -0.000 0.000 0.243 145 N C 0.804 176.314 175.510 0.000 0.000 1.287 145 N CA -0.099 52.952 53.050 0.002 0.000 0.911 145 N CB 0.982 39.467 38.487 -0.005 0.000 1.142 145 N HN 0.513 nan 8.380 nan 0.000 0.451 146 K N 0.258 120.659 120.400 0.003 0.000 2.152 146 K HA -0.163 4.157 4.320 -0.000 0.000 0.206 146 K C 0.468 177.065 176.600 -0.004 0.000 1.048 146 K CA 1.396 57.684 56.287 0.001 0.000 0.933 146 K CB 0.035 32.537 32.500 0.003 0.000 0.721 146 K HN 0.572 nan 8.250 nan 0.000 0.447 147 D N -1.473 118.923 120.400 -0.007 0.000 2.319 147 D HA 0.032 4.672 4.640 -0.000 0.000 0.230 147 D C 0.944 177.234 176.300 -0.017 0.000 1.094 147 D CA 0.735 54.728 54.000 -0.011 0.000 0.856 147 D CB 0.171 40.964 40.800 -0.012 0.000 0.915 147 D HN 0.313 nan 8.370 nan 0.000 0.517 148 G N 0.072 108.862 108.800 -0.017 0.000 2.179 148 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.260 148 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.260 148 G C 0.544 175.422 174.900 -0.036 0.000 0.977 148 G CA 0.669 45.755 45.100 -0.024 0.000 0.641 148 G HN 0.796 nan 8.290 nan 0.000 0.533 149 T N -0.635 113.896 114.554 -0.038 0.000 2.849 149 T HA 0.680 5.030 4.350 -0.000 0.000 0.284 149 T C 0.674 175.336 174.700 -0.064 0.000 1.004 149 T CA -0.839 61.228 62.100 -0.055 0.000 1.021 149 T CB 1.640 70.478 68.868 -0.050 0.000 1.013 149 T HN 0.338 nan 8.240 nan 0.000 0.527 150 I N 2.878 123.388 120.570 -0.101 0.000 2.496 150 I HA 0.134 4.304 4.170 -0.000 0.000 0.285 150 I C 0.947 177.020 176.117 -0.074 0.000 1.080 150 I CA -0.569 60.656 61.300 -0.124 0.000 1.404 150 I CB -0.104 37.740 38.000 -0.260 0.000 1.403 150 I HN 0.773 nan 8.210 nan 0.000 0.539 151 N N 6.573 125.258 118.700 -0.025 0.000 2.416 151 N HA 0.000 4.740 4.740 -0.000 0.000 0.265 151 N C 0.886 176.426 175.510 0.051 0.000 1.195 151 N CA 0.248 53.308 53.050 0.017 0.000 0.943 151 N CB 0.740 39.251 38.487 0.041 0.000 1.115 151 N HN 0.470 nan 8.380 nan 0.000 0.481 152 K N 1.333 121.762 120.400 0.047 0.000 2.057 152 K HA -0.123 4.197 4.320 -0.000 0.000 0.206 152 K C 1.803 178.477 176.600 0.123 0.000 1.050 152 K CA 1.919 58.260 56.287 0.091 0.000 0.935 152 K CB -0.038 32.496 32.500 0.056 0.000 0.715 152 K HN 0.708 nan 8.250 nan 0.000 0.439 153 T N -1.160 113.443 114.554 0.082 0.000 2.857 153 T HA -0.062 4.288 4.350 -0.000 0.000 0.266 153 T C 2.064 176.812 174.700 0.080 0.000 1.048 153 T CA 0.917 63.059 62.100 0.071 0.000 1.139 153 T CB -0.465 68.436 68.868 0.056 0.000 0.874 153 T HN -0.093 nan 8.240 nan 0.000 0.455 154 V N 0.728 120.701 119.914 0.097 0.000 2.427 154 V HA -0.004 4.116 4.120 -0.000 0.000 0.248 154 V C 2.202 178.314 176.094 0.030 0.000 1.051 154 V CA 1.443 63.808 62.300 0.109 0.000 1.048 154 V CB -1.063 30.844 31.823 0.140 0.000 0.666 154 V HN 0.446 nan 8.190 nan 0.000 0.456 155 F N 1.463 121.350 119.950 -0.104 0.000 2.161 155 F HA -0.146 4.381 4.527 -0.000 0.000 0.300 155 F C 2.407 178.132 175.800 -0.124 0.000 1.089 155 F CA 1.591 59.498 58.000 -0.155 0.000 1.282 155 F CB -0.211 38.720 39.000 -0.114 0.000 1.010 155 F HN 0.166 nan 8.300 nan 0.000 0.485 156 E N 0.194 120.321 120.200 -0.122 0.000 2.110 156 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 156 E C 2.145 178.646 176.600 -0.164 0.000 0.988 156 E CA 1.370 57.661 56.400 -0.182 0.000 0.804 156 E CB -0.493 29.176 29.700 -0.051 0.000 0.745 156 E HN 0.625 nan 8.360 nan 0.000 0.458 157 Q N 0.143 119.897 119.800 -0.077 0.000 2.123 157 Q HA -0.063 4.277 4.340 -0.000 0.000 0.199 157 Q C 2.381 178.346 176.000 -0.058 0.000 0.966 157 Q CA 0.966 56.798 55.803 0.048 0.000 0.845 157 Q CB 0.034 28.940 28.738 0.281 0.000 0.907 157 Q HN 0.080 nan 8.270 nan 0.000 0.439 158 V N 1.395 121.035 119.914 -0.458 0.000 2.343 158 V HA -0.280 3.840 4.120 -0.000 0.000 0.247 158 V C 2.056 178.003 176.094 -0.245 0.000 1.051 158 V CA 1.791 63.718 62.300 -0.622 0.000 1.036 158 V CB -0.392 30.983 31.823 -0.748 0.000 0.654 158 V HN 0.294 nan 8.190 nan 0.000 0.451 159 K N -0.003 120.142 120.400 -0.424 0.000 2.057 159 K HA -0.118 4.202 4.320 -0.000 0.000 0.207 159 K C 2.348 178.880 176.600 -0.113 0.000 1.049 159 K CA 1.349 57.442 56.287 -0.324 0.000 0.931 159 K CB -0.444 31.763 32.500 -0.488 0.000 0.714 159 K HN 0.464 nan 8.250 nan 0.000 0.440 160 A N 2.068 124.839 122.820 -0.082 0.000 1.927 160 A HA -0.279 4.041 4.320 -0.000 0.000 0.220 160 A C 2.066 179.662 177.584 0.020 0.000 1.185 160 A CA 2.078 54.107 52.037 -0.014 0.000 0.639 160 A CB -0.448 18.561 19.000 0.015 0.000 0.820 160 A HN 0.288 nan 8.150 nan 0.000 0.451 161 K N -2.420 118.034 120.400 0.089 0.000 2.116 161 K HA -0.010 4.309 4.320 -0.000 0.000 0.203 161 K C 1.226 177.768 176.600 -0.096 0.000 1.052 161 K CA 1.401 57.713 56.287 0.042 0.000 0.952 161 K CB -0.133 32.494 32.500 0.212 0.000 0.729 161 K HN 0.424 nan 8.250 nan 0.000 0.446 162 F N 0.205 120.110 119.950 -0.075 0.000 2.637 162 F HA 0.198 4.725 4.527 -0.000 0.000 0.284 162 F C 0.427 176.160 175.800 -0.111 0.000 1.105 162 F CA -0.715 57.237 58.000 -0.081 0.000 1.356 162 F CB 0.181 39.141 39.000 -0.066 0.000 1.096 162 F HN -0.075 nan 8.300 nan 0.000 0.616 163 L N 1.838 123.090 121.223 0.049 0.000 2.416 163 L HA 0.194 4.534 4.340 -0.000 0.000 0.272 163 L C 0.694 177.512 176.870 -0.088 0.000 1.161 163 L CA -0.336 54.475 54.840 -0.048 0.000 0.845 163 L CB 0.114 42.124 42.059 -0.082 0.000 1.119 163 L HN 0.285 nan 8.230 nan 0.000 0.464 164 K N 2.135 122.409 120.400 -0.210 0.000 3.071 164 K HA -0.227 4.093 4.320 -0.000 0.000 0.265 164 K C -0.773 175.815 176.600 -0.020 0.000 1.060 164 K CA 0.970 57.135 56.287 -0.205 0.000 0.767 164 K CB -1.130 31.392 32.500 0.036 0.000 1.241 164 K HN 0.664 nan 8.250 nan 0.000 0.486 165 K N 0.024 120.349 120.400 -0.125 0.000 2.512 165 K HA 0.290 4.610 4.320 -0.000 0.000 0.263 165 K C -0.963 175.642 176.600 0.007 0.000 0.966 165 K CA -1.178 55.120 56.287 0.019 0.000 0.851 165 K CB 1.622 34.095 32.500 -0.045 0.000 1.395 165 K HN -0.100 nan 8.250 nan 0.000 0.440 166 D N 1.428 121.870 120.400 0.070 0.000 2.341 166 D HA 0.187 4.827 4.640 -0.000 0.000 0.245 166 D C -0.510 175.676 176.300 -0.191 0.000 1.106 166 D CA 0.236 54.233 54.000 -0.005 0.000 0.905 166 D CB 0.854 41.666 40.800 0.019 0.000 1.202 166 D HN 0.218 nan 8.370 nan 0.000 0.426 167 R N 0.388 120.651 120.500 -0.394 0.000 2.686 167 R HA 0.530 4.870 4.340 -0.000 0.000 0.286 167 R C -1.102 174.856 176.300 -0.569 0.000 0.969 167 R CA -0.563 55.227 56.100 -0.518 0.000 0.898 167 R CB 1.540 31.477 30.300 -0.605 0.000 1.183 167 R HN 0.315 nan 8.270 nan 0.000 0.456 168 T N 2.595 116.914 114.554 -0.392 0.000 2.824 168 T HA 0.303 4.653 4.350 -0.000 0.000 0.282 168 T C -1.065 173.439 174.700 -0.326 0.000 0.993 168 T CA -0.710 61.200 62.100 -0.316 0.000 0.967 168 T CB 1.564 70.275 68.868 -0.262 0.000 0.960 168 T HN 0.464 nan 8.240 nan 0.000 0.441 169 E N 1.626 121.716 120.200 -0.185 0.000 2.179 169 E HA 0.265 4.615 4.350 -0.000 0.000 0.275 169 E C -0.075 176.417 176.600 -0.180 0.000 0.945 169 E CA -0.628 55.692 56.400 -0.133 0.000 0.792 169 E CB 1.396 31.174 29.700 0.131 0.000 1.125 169 E HN 0.605 nan 8.360 nan 0.000 0.397 170 Y N 0.990 121.294 120.300 0.006 0.000 2.314 170 Y HA 0.016 4.566 4.550 -0.000 0.000 0.293 170 Y C 1.567 177.419 175.900 -0.080 0.000 1.129 170 Y CA 0.781 58.859 58.100 -0.036 0.000 1.201 170 Y CB -0.196 38.257 38.460 -0.012 0.000 0.999 170 Y HN 0.531 nan 8.280 nan 0.000 0.541 171 G N -1.651 107.225 108.800 0.127 0.000 2.580 171 G HA2 0.263 4.223 3.960 -0.000 0.000 0.278 171 G HA3 0.263 4.223 3.960 -0.000 0.000 0.278 171 G C -1.127 173.750 174.900 -0.038 0.000 1.212 171 G CA -0.556 44.589 45.100 0.075 0.000 0.939 171 G HN 0.055 nan 8.290 nan 0.000 0.513 172 Y N -1.057 119.346 120.300 0.171 0.000 2.426 172 Y HA 0.304 4.853 4.550 -0.000 0.000 0.344 172 Y C 0.985 176.971 175.900 0.143 0.000 1.256 172 Y CA 0.160 58.313 58.100 0.089 0.000 1.451 172 Y CB 0.697 39.129 38.460 -0.045 0.000 1.342 172 Y HN 0.128 nan 8.280 nan 0.000 0.600 173 I N 1.710 122.415 120.570 0.225 0.000 2.328 173 I HA 0.191 4.361 4.170 -0.000 0.000 0.287 173 I C -0.495 175.721 176.117 0.164 0.000 1.012 173 I CA -0.358 61.029 61.300 0.145 0.000 1.195 173 I CB 0.902 38.879 38.000 -0.039 0.000 1.350 173 I HN 0.483 nan 8.210 nan 0.000 0.464 174 S N 4.455 120.298 115.700 0.238 0.000 2.489 174 S HA 0.471 4.940 4.470 -0.000 0.000 0.277 174 S C 0.311 175.013 174.600 0.169 0.000 1.230 174 S CA -0.547 57.800 58.200 0.245 0.000 1.053 174 S CB 1.029 64.413 63.200 0.308 0.000 0.955 174 S HN 0.782 nan 8.310 nan 0.000 0.488 175 T N -0.149 114.514 114.554 0.182 0.000 2.858 175 T HA 0.776 5.126 4.350 -0.000 0.000 0.285 175 T C -0.359 174.534 174.700 0.323 0.000 1.052 175 T CA -0.830 61.398 62.100 0.214 0.000 1.009 175 T CB 1.780 70.735 68.868 0.146 0.000 1.241 175 T HN 0.403 nan 8.240 nan 0.000 0.542 176 S N -0.922 115.042 115.700 0.439 0.000 2.599 176 S HA 0.524 4.994 4.470 -0.000 0.000 0.287 176 S C 0.914 175.771 174.600 0.429 0.000 1.105 176 S CA -0.998 57.456 58.200 0.424 0.000 0.899 176 S CB 1.100 64.560 63.200 0.434 0.000 1.100 176 S HN 0.720 nan 8.310 nan 0.000 0.482 177 L N 1.786 123.224 121.223 0.359 0.000 2.265 177 L HA 0.079 4.419 4.340 -0.000 0.000 0.215 177 L C 0.645 177.794 176.870 0.464 0.000 1.117 177 L CA 1.034 56.077 54.840 0.339 0.000 0.782 177 L CB -0.213 41.944 42.059 0.162 0.000 0.914 177 L HN 0.499 nan 8.230 nan 0.000 0.441 178 M N -2.135 117.687 119.600 0.370 0.000 2.602 178 M HA 0.159 4.639 4.480 -0.000 0.000 0.312 178 M C 0.942 177.213 176.300 -0.048 0.000 1.181 178 M CA -0.259 55.146 55.300 0.175 0.000 0.910 178 M CB 2.257 34.882 32.600 0.041 0.000 1.723 178 M HN -0.136 nan 8.290 nan 0.000 0.459 179 S N 0.032 115.377 115.700 -0.592 0.000 2.492 179 S HA 0.124 4.593 4.470 -0.000 0.000 0.218 179 S C 1.629 176.028 174.600 -0.336 0.000 1.016 179 S CA 0.396 58.184 58.200 -0.687 0.000 0.916 179 S CB -0.178 62.179 63.200 -1.405 0.000 0.791 179 S HN 0.779 nan 8.310 nan 0.000 0.513 180 A N 3.213 125.847 122.820 -0.309 0.000 1.940 180 A HA -0.191 4.128 4.320 -0.000 0.000 0.219 180 A C 2.415 179.838 177.584 -0.268 0.000 1.176 180 A CA 1.734 53.632 52.037 -0.232 0.000 0.631 180 A CB -0.841 18.055 19.000 -0.173 0.000 0.814 180 A HN 0.767 nan 8.150 nan 0.000 0.446 181 Q N -1.464 118.071 119.800 -0.441 0.000 2.437 181 Q HA -0.099 4.241 4.340 -0.000 0.000 0.210 181 Q C 0.677 176.374 176.000 -0.505 0.000 0.972 181 Q CA 1.162 56.657 55.803 -0.514 0.000 0.903 181 Q CB -0.454 27.906 28.738 -0.630 0.000 0.967 181 Q HN 0.619 nan 8.270 nan 0.000 0.486 182 F N 0.570 120.468 119.950 -0.086 0.000 2.695 182 F HA 0.399 4.926 4.527 -0.000 0.000 0.303 182 F C 2.065 177.813 175.800 -0.087 0.000 1.091 182 F CA -0.211 57.742 58.000 -0.077 0.000 1.300 182 F CB -0.062 38.897 39.000 -0.068 0.000 1.071 182 F HN 0.121 nan 8.300 nan 0.000 0.578 183 G N 0.305 109.114 108.800 0.015 0.000 2.479 183 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.220 183 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.220 183 G C 1.906 176.798 174.900 -0.013 0.000 1.115 183 G CA 0.924 46.015 45.100 -0.015 0.000 0.757 183 G HN 0.501 nan 8.290 nan 0.000 0.560 184 G N -0.444 108.354 108.800 -0.004 0.000 2.939 184 G HA2 0.147 4.107 3.960 -0.000 0.000 0.210 184 G HA3 0.147 4.107 3.960 -0.000 0.000 0.210 184 G C 0.819 175.719 174.900 -0.001 0.000 1.160 184 G CA -0.474 44.620 45.100 -0.010 0.000 0.770 184 G HN 0.146 nan 8.290 nan 0.000 0.543 185 R N 0.338 120.851 120.500 0.020 0.000 2.459 185 R HA 0.258 4.598 4.340 -0.000 0.000 0.281 185 R C -1.640 174.643 176.300 -0.029 0.000 1.050 185 R CA -2.403 53.701 56.100 0.007 0.000 1.055 185 R CB 1.233 31.548 30.300 0.026 0.000 1.045 185 R HN -0.016 nan 8.270 nan 0.000 0.495 186 P HA 0.043 nan 4.420 nan 0.000 0.225 186 P C 0.136 177.383 177.300 -0.088 0.000 1.156 186 P CA 1.099 64.163 63.100 -0.059 0.000 0.787 186 P CB 0.584 32.258 31.700 -0.043 0.000 0.802 187 I N 0.508 121.017 120.570 -0.102 0.000 2.499 187 I HA 0.254 4.424 4.170 -0.000 0.000 0.288 187 I C -0.450 175.548 176.117 -0.199 0.000 1.048 187 I CA -1.271 59.938 61.300 -0.152 0.000 1.062 187 I CB 2.726 40.631 38.000 -0.159 0.000 1.238 187 I HN -0.332 nan 8.210 nan 0.000 0.426 188 V N 1.458 121.254 119.914 -0.195 0.000 2.656 188 V HA 0.702 4.822 4.120 -0.000 0.000 0.307 188 V C -0.330 175.611 176.094 -0.256 0.000 1.051 188 V CA -0.295 61.880 62.300 -0.208 0.000 0.893 188 V CB 1.604 33.371 31.823 -0.094 0.000 0.999 188 V HN 0.691 nan 8.190 nan 0.000 0.426 189 T N 3.954 118.297 114.554 -0.352 0.000 2.807 189 T HA 0.494 4.843 4.350 -0.000 0.000 0.279 189 T C -0.537 173.904 174.700 -0.433 0.000 0.993 189 T CA -0.531 61.263 62.100 -0.510 0.000 0.970 189 T CB 1.542 69.894 68.868 -0.859 0.000 0.950 189 T HN 0.909 nan 8.240 nan 0.000 0.441 190 K N 3.349 123.492 120.400 -0.429 0.000 2.316 190 K HA 0.452 4.772 4.320 -0.000 0.000 0.267 190 K C -1.317 174.942 176.600 -0.568 0.000 1.025 190 K CA -0.575 55.472 56.287 -0.400 0.000 0.896 190 K CB 0.378 32.764 32.500 -0.190 0.000 1.124 190 K HN 0.374 nan 8.250 nan 0.000 0.451 191 F N 3.262 122.956 119.950 -0.426 0.000 2.408 191 F HA 0.319 4.846 4.527 -0.000 0.000 0.344 191 F C 0.382 175.899 175.800 -0.472 0.000 1.112 191 F CA -0.448 57.314 58.000 -0.395 0.000 1.096 191 F CB 1.365 40.161 39.000 -0.339 0.000 1.129 191 F HN 0.229 nan 8.300 nan 0.000 0.486 192 K N 3.488 123.673 120.400 -0.360 0.000 2.281 192 K HA 0.522 4.842 4.320 -0.000 0.000 0.272 192 K C -1.200 175.111 176.600 -0.482 0.000 1.048 192 K CA -0.535 55.272 56.287 -0.800 0.000 0.898 192 K CB 1.576 33.312 32.500 -1.274 0.000 1.128 192 K HN 0.317 nan 8.250 nan 0.000 0.460 193 V N 3.063 122.877 119.914 -0.167 0.000 2.357 193 V HA 0.141 4.261 4.120 -0.000 0.000 0.284 193 V C 0.193 176.460 176.094 0.289 0.000 1.018 193 V CA -0.840 61.487 62.300 0.045 0.000 0.841 193 V CB 1.496 33.329 31.823 0.015 0.000 0.991 193 V HN 0.726 nan 8.190 nan 0.000 0.437 194 T N 4.560 119.270 114.554 0.259 0.000 2.916 194 T HA 0.049 4.399 4.350 -0.000 0.000 0.303 194 T C 0.558 175.369 174.700 0.185 0.000 1.025 194 T CA 0.165 62.431 62.100 0.276 0.000 1.142 194 T CB -0.094 68.946 68.868 0.286 0.000 0.947 194 T HN 0.815 nan 8.240 nan 0.000 0.544 195 N N 1.278 120.063 118.700 0.143 0.000 2.219 195 N HA 0.058 4.798 4.740 -0.000 0.000 0.263 195 N C 1.377 176.962 175.510 0.126 0.000 1.269 195 N CA 1.042 54.168 53.050 0.125 0.000 0.831 195 N CB -0.046 38.491 38.487 0.083 0.000 1.059 195 N HN 0.932 nan 8.380 nan 0.000 0.475 196 G N 1.254 110.134 108.800 0.133 0.000 2.195 196 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.246 196 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.246 196 G C 0.046 175.013 174.900 0.113 0.000 0.984 196 G CA 0.206 45.376 45.100 0.117 0.000 0.633 196 G HN 0.646 nan 8.290 nan 0.000 0.525 197 S N 1.289 117.060 115.700 0.118 0.000 2.572 197 S HA 0.395 4.864 4.470 -0.000 0.000 0.279 197 S C 0.677 175.331 174.600 0.090 0.000 1.341 197 S CA -0.114 58.141 58.200 0.092 0.000 1.043 197 S CB 0.923 64.167 63.200 0.074 0.000 0.887 197 S HN 0.468 nan 8.310 nan 0.000 0.516 198 K N 1.391 121.821 120.400 0.050 0.000 2.401 198 K HA 0.470 4.790 4.320 -0.000 0.000 0.278 198 K C 0.450 177.100 176.600 0.083 0.000 1.018 198 K CA 0.005 56.328 56.287 0.061 0.000 0.981 198 K CB 0.391 32.862 32.500 -0.048 0.000 0.933 198 K HN 0.830 nan 8.250 nan 0.000 0.477 199 G N 0.232 109.179 108.800 0.246 0.000 2.368 199 G HA2 0.395 4.355 3.960 -0.000 0.000 0.303 199 G HA3 0.395 4.355 3.960 -0.000 0.000 0.303 199 G C -1.310 173.754 174.900 0.273 0.000 1.590 199 G CA -0.646 44.642 45.100 0.313 0.000 0.938 199 G HN 0.735 nan 8.290 nan 0.000 0.675 200 G N -0.906 108.048 108.800 0.256 0.000 2.682 200 G HA2 0.621 4.581 3.960 -0.000 0.000 0.300 200 G HA3 0.621 4.581 3.960 -0.000 0.000 0.300 200 G C -1.402 173.755 174.900 0.429 0.000 1.391 200 G CA -0.759 44.462 45.100 0.202 0.000 0.990 200 G HN 1.149 nan 8.290 nan 0.000 0.501 201 Y N 2.922 123.547 120.300 0.541 0.000 2.537 201 Y HA 0.349 4.898 4.550 -0.000 0.000 0.339 201 Y C 1.400 177.551 175.900 0.419 0.000 1.066 201 Y CA -0.362 58.009 58.100 0.451 0.000 1.357 201 Y CB 0.656 39.383 38.460 0.445 0.000 1.175 201 Y HN 0.485 nan 8.280 nan 0.000 0.525 202 I N 0.969 121.460 120.570 -0.132 0.000 4.009 202 I HA 0.261 4.431 4.170 -0.000 0.000 0.331 202 I C 1.030 176.950 176.117 -0.328 0.000 1.462 202 I CA -0.068 61.178 61.300 -0.089 0.000 1.117 202 I CB 0.346 38.350 38.000 0.008 0.000 1.091 202 I HN 0.474 nan 8.210 nan 0.000 0.410 203 D N 3.331 123.291 120.400 -0.733 0.000 2.133 203 D HA -0.122 4.518 4.640 -0.000 0.000 0.195 203 D C -0.561 175.538 176.300 -0.335 0.000 0.997 203 D CA 1.940 55.638 54.000 -0.504 0.000 0.840 203 D CB -0.561 39.897 40.800 -0.569 0.000 0.947 203 D HN 0.281 nan 8.370 nan 0.000 0.452 204 P HA -0.007 nan 4.420 nan 0.000 0.228 204 P C 0.889 177.994 177.300 -0.324 0.000 1.151 204 P CA 0.933 63.757 63.100 -0.460 0.000 0.770 204 P CB -0.202 30.952 31.700 -0.909 0.000 0.786 205 I N -6.724 113.697 120.570 -0.248 0.000 4.147 205 I HA 0.304 4.474 4.170 -0.000 0.000 0.329 205 I C 0.505 176.592 176.117 -0.049 0.000 1.424 205 I CA -0.365 60.881 61.300 -0.091 0.000 1.127 205 I CB 0.256 38.264 38.000 0.013 0.000 1.128 205 I HN -0.279 nan 8.210 nan 0.000 0.417 206 S N 0.328 115.987 115.700 -0.069 0.000 2.585 206 S HA 0.140 4.610 4.470 -0.000 0.000 0.273 206 S C 0.804 175.379 174.600 -0.040 0.000 1.339 206 S CA -0.191 58.008 58.200 -0.002 0.000 1.028 206 S CB 0.547 63.761 63.200 0.023 0.000 0.906 206 S HN 0.420 nan 8.310 nan 0.000 0.528 207 Y N 2.988 123.174 120.300 -0.191 0.000 2.403 207 Y HA 0.114 4.663 4.550 -0.000 0.000 0.291 207 Y C -0.027 175.516 175.900 -0.596 0.000 1.143 207 Y CA 1.309 59.140 58.100 -0.449 0.000 1.257 207 Y CB 0.116 38.169 38.460 -0.679 0.000 0.984 207 Y HN 0.621 nan 8.280 nan 0.000 0.550 208 F N 2.085 122.093 119.950 0.097 0.000 2.531 208 F HA 0.360 4.887 4.527 -0.000 0.000 0.333 208 F C -2.376 173.415 175.800 -0.015 0.000 1.292 208 F CA -3.363 54.663 58.000 0.044 0.000 1.184 208 F CB 0.160 39.208 39.000 0.080 0.000 1.426 208 F HN -0.140 nan 8.300 nan 0.000 0.559 209 P HA 0.226 nan 4.420 nan 0.000 0.268 209 P C 0.886 178.209 177.300 0.038 0.000 1.204 209 P CA 0.889 63.996 63.100 0.012 0.000 0.768 209 P CB 1.406 33.082 31.700 -0.040 0.000 0.842 210 G N 2.776 111.592 108.800 0.026 0.000 2.231 210 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.206 210 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.206 210 G C 0.965 175.877 174.900 0.021 0.000 0.996 210 G CA -0.078 45.037 45.100 0.026 0.000 0.645 210 G HN 0.508 nan 8.290 nan 0.000 0.498 211 Q N 0.151 119.973 119.800 0.036 0.000 2.369 211 Q HA 0.319 4.659 4.340 -0.000 0.000 0.206 211 Q C 1.448 177.483 176.000 0.058 0.000 0.963 211 Q CA 0.888 56.708 55.803 0.028 0.000 0.894 211 Q CB -0.031 28.747 28.738 0.067 0.000 0.965 211 Q HN 0.879 nan 8.270 nan 0.000 0.475 212 L N 1.462 122.723 121.223 0.064 0.000 3.634 212 L HA -0.226 4.114 4.340 -0.000 0.000 0.423 212 L C 0.080 177.048 176.870 0.163 0.000 1.253 212 L CA 0.035 54.981 54.840 0.177 0.000 0.885 212 L CB -2.003 40.202 42.059 0.243 0.000 1.789 212 L HN 0.337 nan 8.230 nan 0.000 0.904 213 E N 0.634 120.836 120.200 0.003 0.000 2.360 213 E HA 0.420 4.770 4.350 -0.000 0.000 0.269 213 E C -0.373 176.291 176.600 0.106 0.000 1.022 213 E CA -0.463 55.994 56.400 0.096 0.000 0.887 213 E CB 1.179 30.940 29.700 0.102 0.000 0.990 213 E HN 0.162 nan 8.360 nan 0.000 0.426 214 V N 6.093 126.151 119.914 0.240 0.000 2.384 214 V HA 0.247 4.367 4.120 -0.000 0.000 0.287 214 V C -0.449 175.773 176.094 0.213 0.000 1.020 214 V CA -0.797 61.672 62.300 0.281 0.000 0.850 214 V CB 1.282 33.303 31.823 0.329 0.000 0.987 214 V HN 0.605 nan 8.190 nan 0.000 0.436 215 L N 6.898 128.247 121.223 0.210 0.000 2.289 215 L HA 0.610 4.949 4.340 -0.000 0.000 0.285 215 L C -0.527 176.530 176.870 0.312 0.000 1.049 215 L CA 0.287 55.254 54.840 0.212 0.000 0.804 215 L CB 1.038 43.169 42.059 0.120 0.000 1.195 215 L HN 0.502 nan 8.230 nan 0.000 0.428 216 L N 6.451 127.780 121.223 0.177 0.000 2.334 216 L HA 0.638 4.978 4.340 -0.000 0.000 0.272 216 L C -2.044 174.730 176.870 -0.160 0.000 1.020 216 L CA -2.106 52.724 54.840 -0.017 0.000 0.812 216 L CB 1.495 43.471 42.059 -0.139 0.000 1.264 216 L HN 0.491 nan 8.230 nan 0.000 0.439 217 P HA 0.066 nan 4.420 nan 0.000 0.271 217 P C -1.022 176.132 177.300 -0.243 0.000 1.233 217 P CA -0.396 62.267 63.100 -0.728 0.000 0.789 217 P CB 0.416 31.572 31.700 -0.907 0.000 0.951 218 R N 0.674 120.979 120.500 -0.326 0.000 2.583 218 R HA 0.252 4.592 4.340 -0.000 0.000 0.268 218 R C 0.050 176.220 176.300 -0.216 0.000 1.101 218 R CA -0.543 55.306 56.100 -0.420 0.000 1.180 218 R CB -0.345 29.467 30.300 -0.812 0.000 1.128 218 R HN 0.312 nan 8.270 nan 0.000 0.568 219 N N -0.534 118.079 118.700 -0.145 0.000 2.708 219 N HA -0.236 4.504 4.740 -0.000 0.000 0.249 219 N C -1.235 174.215 175.510 -0.099 0.000 1.097 219 N CA 1.136 54.126 53.050 -0.101 0.000 0.710 219 N CB -1.420 37.034 38.487 -0.056 0.000 1.032 219 N HN 0.745 nan 8.380 nan 0.000 0.551 220 N N -0.123 118.523 118.700 -0.090 0.000 2.499 220 N HA 0.255 4.995 4.740 -0.000 0.000 0.281 220 N C -0.584 174.913 175.510 -0.022 0.000 1.098 220 N CA -0.169 52.846 53.050 -0.058 0.000 0.979 220 N CB 0.696 39.146 38.487 -0.063 0.000 1.121 220 N HN 0.016 nan 8.380 nan 0.000 0.466 221 S N 1.787 117.479 115.700 -0.013 0.000 2.578 221 S HA 0.437 4.907 4.470 -0.000 0.000 0.283 221 S C -1.069 173.584 174.600 0.087 0.000 1.195 221 S CA -0.532 57.641 58.200 -0.046 0.000 1.050 221 S CB 0.690 63.876 63.200 -0.023 0.000 1.012 221 S HN 0.531 nan 8.310 nan 0.000 0.511 222 Y N -0.788 119.563 120.300 0.085 0.000 2.588 222 Y HA 0.680 5.230 4.550 -0.000 0.000 0.343 222 Y C -1.270 174.738 175.900 0.179 0.000 1.065 222 Y CA -1.718 56.455 58.100 0.121 0.000 1.038 222 Y CB 0.735 39.320 38.460 0.209 0.000 1.297 222 Y HN 0.620 nan 8.280 nan 0.000 0.467 223 Y N 3.134 123.561 120.300 0.210 0.000 2.342 223 Y HA 0.613 5.163 4.550 0.000 0.000 0.338 223 Y C -0.847 175.166 175.900 0.189 0.000 0.965 223 Y CA -1.481 56.719 58.100 0.167 0.000 1.159 223 Y CB 0.786 39.384 38.460 0.230 0.000 1.157 223 Y HN 0.707 nan 8.280 nan 0.000 0.486 224 I N 6.551 126.955 120.570 -0.277 0.000 2.421 224 I HA 0.021 4.191 4.170 -0.000 0.000 0.291 224 I C 0.870 176.638 176.117 -0.581 0.000 1.089 224 I CA 0.348 61.502 61.300 -0.243 0.000 1.354 224 I CB 0.907 38.895 38.000 -0.021 0.000 1.413 224 I HN 0.848 nan 8.210 nan 0.000 0.513 225 S N 2.837 118.339 115.700 -0.330 0.000 2.492 225 S HA 0.144 4.614 4.470 -0.000 0.000 0.218 225 S C 0.284 174.838 174.600 -0.077 0.000 1.016 225 S CA -0.166 57.930 58.200 -0.174 0.000 0.916 225 S CB 0.292 63.546 63.200 0.089 0.000 0.791 225 S HN 0.676 nan 8.310 nan 0.000 0.513 226 D N -0.168 120.184 120.400 -0.081 0.000 2.717 226 D HA 0.533 5.173 4.640 -0.000 0.000 0.223 226 D C -1.688 174.594 176.300 -0.029 0.000 1.240 226 D CA -0.278 53.699 54.000 -0.038 0.000 0.801 226 D CB 1.867 42.656 40.800 -0.018 0.000 1.556 226 D HN 0.168 nan 8.370 nan 0.000 0.462 227 M N 2.158 121.768 119.600 0.018 0.000 2.271 227 M HA 0.373 4.853 4.480 -0.000 0.000 0.285 227 M C -1.100 175.354 176.300 0.256 0.000 1.059 227 M CA -0.773 54.594 55.300 0.112 0.000 0.940 227 M CB 2.581 35.232 32.600 0.084 0.000 1.636 227 M HN 0.113 nan 8.290 nan 0.000 0.460 228 Q N 2.577 122.501 119.800 0.207 0.000 2.416 228 Q HA 0.629 4.969 4.340 -0.000 0.000 0.281 228 Q C -1.136 174.772 176.000 -0.153 0.000 1.067 228 Q CA -0.658 55.213 55.803 0.114 0.000 0.809 228 Q CB 3.318 32.072 28.738 0.027 0.000 1.418 228 Q HN 0.773 nan 8.270 nan 0.000 0.411 229 I N 1.483 121.866 120.570 -0.311 0.000 2.474 229 I HA 0.096 4.266 4.170 -0.000 0.000 0.287 229 I C 1.018 177.017 176.117 -0.195 0.000 1.048 229 I CA -0.023 61.038 61.300 -0.398 0.000 1.383 229 I CB 1.024 38.758 38.000 -0.443 0.000 1.412 229 I HN 0.598 nan 8.210 nan 0.000 0.531 230 S N 5.849 121.444 115.700 -0.176 0.000 2.589 230 S HA 0.204 4.674 4.470 -0.000 0.000 0.265 230 S C -1.786 172.760 174.600 -0.090 0.000 1.342 230 S CA -0.979 57.154 58.200 -0.112 0.000 1.005 230 S CB 0.627 63.765 63.200 -0.103 0.000 0.909 230 S HN 0.418 nan 8.310 nan 0.000 0.555 231 P HA -0.143 nan 4.420 nan 0.000 0.216 231 P C 0.999 178.267 177.300 -0.053 0.000 1.150 231 P CA 1.414 64.483 63.100 -0.051 0.000 0.843 231 P CB -0.233 31.443 31.700 -0.040 0.000 0.787 232 N N -1.403 117.262 118.700 -0.058 0.000 2.461 232 N HA -0.062 4.678 4.740 -0.000 0.000 0.188 232 N C 0.127 175.599 175.510 -0.064 0.000 1.134 232 N CA 0.228 53.246 53.050 -0.054 0.000 0.878 232 N CB -1.262 37.196 38.487 -0.049 0.000 0.972 232 N HN -0.017 nan 8.380 nan 0.000 0.456 233 N N -0.170 118.480 118.700 -0.083 0.000 2.800 233 N HA -0.188 4.552 4.740 -0.000 0.000 0.250 233 N C -0.171 175.274 175.510 -0.109 0.000 1.078 233 N CA 0.818 53.808 53.050 -0.101 0.000 0.804 233 N CB -1.071 37.370 38.487 -0.077 0.000 1.135 233 N HN 0.602 nan 8.380 nan 0.000 0.565 234 R N 0.095 120.534 120.500 -0.102 0.000 2.476 234 R HA 0.222 4.562 4.340 -0.000 0.000 0.276 234 R C 0.348 176.585 176.300 -0.105 0.000 0.941 234 R CA 0.054 56.099 56.100 -0.092 0.000 1.088 234 R CB 0.985 31.245 30.300 -0.066 0.000 1.216 234 R HN 0.273 nan 8.270 nan 0.000 0.533 235 Q N 0.697 120.416 119.800 -0.135 0.000 2.379 235 Q HA 0.432 4.772 4.340 -0.000 0.000 0.278 235 Q C -1.454 174.422 176.000 -0.206 0.000 1.068 235 Q CA -0.662 55.057 55.803 -0.141 0.000 0.816 235 Q CB 2.163 30.837 28.738 -0.106 0.000 1.387 235 Q HN 0.070 nan 8.270 nan 0.000 0.413 236 I N 3.436 123.882 120.570 -0.208 0.000 2.336 236 I HA 0.325 4.495 4.170 -0.000 0.000 0.292 236 I C -0.416 175.606 176.117 -0.158 0.000 0.991 236 I CA -0.398 60.756 61.300 -0.244 0.000 1.227 236 I CB 1.318 39.197 38.000 -0.202 0.000 1.366 236 I HN 0.540 nan 8.210 nan 0.000 0.466 237 M N 7.579 127.101 119.600 -0.130 0.000 2.072 237 M HA 0.493 4.973 4.480 -0.000 0.000 0.331 237 M C -0.726 175.524 176.300 -0.084 0.000 1.004 237 M CA -0.284 54.955 55.300 -0.102 0.000 0.952 237 M CB 1.239 33.792 32.600 -0.078 0.000 1.511 237 M HN 0.369 nan 8.290 nan 0.000 0.422 238 I N 2.219 122.705 120.570 -0.140 0.000 2.385 238 I HA 0.386 4.556 4.170 -0.000 0.000 0.294 238 I C 0.033 176.018 176.117 -0.219 0.000 0.988 238 I CA -0.432 60.773 61.300 -0.158 0.000 1.265 238 I CB 1.926 39.802 38.000 -0.207 0.000 1.388 238 I HN 0.548 nan 8.210 nan 0.000 0.480 239 T N 5.200 119.646 114.554 -0.181 0.000 2.797 239 T HA 0.724 5.074 4.350 -0.000 0.000 0.279 239 T C -0.392 174.176 174.700 -0.220 0.000 0.991 239 T CA -0.538 61.432 62.100 -0.216 0.000 0.979 239 T CB 1.640 70.428 68.868 -0.133 0.000 0.943 239 T HN 0.717 nan 8.240 nan 0.000 0.444 240 A N 3.538 126.181 122.820 -0.295 0.000 2.498 240 A HA 0.898 5.218 4.320 -0.000 0.000 0.298 240 A C -1.003 176.533 177.584 -0.081 0.000 1.075 240 A CA -0.910 51.041 52.037 -0.144 0.000 0.714 240 A CB 1.436 20.325 19.000 -0.184 0.000 1.299 240 A HN 0.781 nan 8.150 nan 0.000 0.407 241 M N 1.623 121.219 119.600 -0.007 0.000 2.383 241 M HA 0.538 5.018 4.480 -0.000 0.000 0.325 241 M C -1.135 174.933 176.300 -0.386 0.000 1.092 241 M CA -0.002 55.130 55.300 -0.280 0.000 0.961 241 M CB 1.916 34.272 32.600 -0.406 0.000 1.672 241 M HN 0.535 nan 8.290 nan 0.000 0.438 242 I N 2.421 122.739 120.570 -0.420 0.000 2.389 242 I HA 0.274 4.444 4.170 -0.000 0.000 0.288 242 I C -0.594 175.331 176.117 -0.321 0.000 0.999 242 I CA -0.203 60.928 61.300 -0.282 0.000 1.129 242 I CB 1.589 39.512 38.000 -0.129 0.000 1.288 242 I HN 0.729 nan 8.210 nan 0.000 0.444 243 F N 4.681 124.692 119.950 0.102 0.000 2.720 243 F HA 0.348 4.875 4.527 0.000 0.000 0.301 243 F C 0.857 176.696 175.800 0.065 0.000 1.103 243 F CA -0.022 58.031 58.000 0.088 0.000 1.291 243 F CB 0.196 39.234 39.000 0.064 0.000 1.086 243 F HN 0.309 nan 8.300 nan 0.000 0.592 244 K N 0.000 120.506 120.400 0.176 0.000 2.780 244 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 244 K CA 0.000 56.354 56.287 0.112 0.000 0.838 244 K CB 0.000 32.564 32.500 0.107 0.000 1.064 244 K HN 0.000 nan 8.250 nan 0.000 0.543