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 2r1d_1_B DATA FIRST_RESID 35 DATA SEQUENCE GHAGTTYIFS KGGGQITYKW PPNDRPSTRA DRLAIGFSTV QKEAVLVRVD DATA SEQUENCE SSSGLGDYLE LHIHQGKIGV KFNVGTDDIA IEESNAIIND GKYHVVRFTR DATA SEQUENCE SGGNATLQVD SWPVIERYPA GRQLTIFNSQ ATIIIGGKEQ GQPFQGQLSG DATA SEQUENCE LYYNGLKVLN MAAENDANIA IVGNVRLVGE 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 35 G HA2 0.000 nan 3.960 nan 0.000 0.244 35 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 35 G C 0.000 174.878 174.900 -0.036 0.000 0.946 35 G CA 0.000 45.275 45.100 0.292 0.000 0.502 36 H N 1.230 119.836 119.070 -0.773 0.000 2.355 36 H HA 0.055 4.611 4.556 0.000 0.000 0.293 36 H C 1.774 176.920 175.328 -0.303 0.000 1.060 36 H CA 1.864 57.458 56.048 -0.758 0.000 1.167 36 H CB 0.454 29.425 29.762 -1.318 0.000 1.376 36 H HN 0.651 nan 8.280 nan 0.000 0.549 37 A N -0.328 122.471 122.820 -0.036 0.000 2.355 37 A HA 0.544 4.864 4.320 0.000 0.000 0.317 37 A C 0.357 177.980 177.584 0.066 0.000 1.094 37 A CA 0.116 52.152 52.037 -0.001 0.000 0.764 37 A CB 1.451 20.445 19.000 -0.011 0.000 1.230 37 A HN 0.799 nan 8.150 nan 0.000 0.448 38 G N 0.615 109.439 108.800 0.040 0.000 2.475 38 G HA2 0.037 3.997 3.960 0.000 0.000 0.223 38 G HA3 0.037 3.997 3.960 0.000 0.000 0.223 38 G C -0.055 174.875 174.900 0.050 0.000 1.201 38 G CA -0.122 45.014 45.100 0.060 0.000 0.962 38 G HN 1.383 nan 8.290 nan 0.000 0.586 39 T N 1.540 116.138 114.554 0.074 0.000 2.799 39 T HA 0.644 4.994 4.350 0.000 0.000 0.286 39 T C -0.086 174.656 174.700 0.071 0.000 0.973 39 T CA 0.508 62.634 62.100 0.043 0.000 1.035 39 T CB 1.424 70.338 68.868 0.078 0.000 0.932 39 T HN 0.734 nan 8.240 nan 0.000 0.469 40 T N 3.467 118.008 114.554 -0.022 0.000 2.807 40 T HA 0.490 4.840 4.350 0.000 0.000 0.279 40 T C -1.114 173.515 174.700 -0.118 0.000 0.993 40 T CA -0.443 61.682 62.100 0.041 0.000 0.970 40 T CB 0.531 69.431 68.868 0.053 0.000 0.950 40 T HN 0.415 nan 8.240 nan 0.000 0.441 41 Y N 1.999 122.380 120.300 0.134 0.000 2.377 41 Y HA 0.625 5.175 4.550 0.000 0.000 0.339 41 Y C 0.132 176.110 175.900 0.130 0.000 1.011 41 Y CA -1.032 57.100 58.100 0.052 0.000 1.093 41 Y CB 1.370 39.816 38.460 -0.024 0.000 1.201 41 Y HN 0.556 nan 8.280 nan 0.000 0.455 42 I N 3.613 124.267 120.570 0.140 0.000 2.412 42 I HA 0.461 4.631 4.170 0.000 0.000 0.296 42 I C -1.661 174.486 176.117 0.049 0.000 0.987 42 I CA -0.727 60.697 61.300 0.207 0.000 1.180 42 I CB 0.701 38.785 38.000 0.140 0.000 1.340 42 I HN 0.415 nan 8.210 nan 0.000 0.455 43 F N 6.032 126.108 119.950 0.211 0.000 2.388 43 F HA 0.411 4.938 4.527 0.000 0.000 0.358 43 F C 0.784 176.613 175.800 0.049 0.000 1.122 43 F CA -0.127 57.968 58.000 0.160 0.000 1.056 43 F CB 1.790 40.957 39.000 0.277 0.000 1.155 43 F HN 0.452 nan 8.300 nan 0.000 0.461 44 S N 1.933 117.722 115.700 0.148 0.000 2.965 44 S HA 0.279 4.749 4.470 0.000 0.000 0.165 44 S C -0.201 174.430 174.600 0.052 0.000 0.735 44 S CA -0.281 57.964 58.200 0.075 0.000 0.985 44 S CB 0.308 63.534 63.200 0.044 0.000 0.675 44 S HN 0.515 nan 8.310 nan 0.000 0.592 45 K N -0.301 120.125 120.400 0.042 0.000 2.541 45 K HA 0.473 4.793 4.320 0.000 0.000 0.250 45 K C -0.030 176.589 176.600 0.032 0.000 0.950 45 K CA 0.241 56.544 56.287 0.027 0.000 0.805 45 K CB 1.074 33.584 32.500 0.016 0.000 1.166 45 K HN 0.641 nan 8.250 nan 0.000 0.430 46 G N 2.540 111.359 108.800 0.032 0.000 2.279 46 G HA2 -0.146 3.814 3.960 0.000 0.000 0.223 46 G HA3 -0.146 3.814 3.960 0.000 0.000 0.223 46 G C 0.558 175.493 174.900 0.057 0.000 1.015 46 G CA -0.032 45.089 45.100 0.035 0.000 0.621 46 G HN 1.583 nan 8.290 nan 0.000 0.506 47 G N -1.038 107.814 108.800 0.087 0.000 2.828 47 G HA2 0.509 4.469 3.960 0.000 0.000 0.463 47 G HA3 0.509 4.469 3.960 0.000 0.000 0.463 47 G C 0.772 175.771 174.900 0.165 0.000 1.394 47 G CA 0.723 45.914 45.100 0.152 0.000 0.862 47 G HN 2.508 nan 8.290 nan 0.000 0.540 48 G N -1.820 107.137 108.800 0.263 0.000 2.561 48 G HA2 0.768 4.728 3.960 0.000 0.000 0.310 48 G HA3 0.768 4.728 3.960 0.000 0.000 0.310 48 G C -1.265 173.806 174.900 0.284 0.000 1.292 48 G CA 0.419 45.639 45.100 0.199 0.000 0.811 48 G HN 0.975 nan 8.290 nan 0.000 0.482 49 Q N -0.756 119.155 119.800 0.184 0.000 2.320 49 Q HA 0.513 4.853 4.340 0.000 0.000 0.272 49 Q C -1.447 174.596 176.000 0.071 0.000 1.023 49 Q CA -0.580 55.323 55.803 0.167 0.000 0.855 49 Q CB 2.848 31.636 28.738 0.082 0.000 1.367 49 Q HN 0.504 nan 8.270 nan 0.000 0.406 50 I N 1.740 122.351 120.570 0.069 0.000 2.378 50 I HA 0.446 4.616 4.170 0.000 0.000 0.291 50 I C -0.530 175.577 176.117 -0.017 0.000 0.992 50 I CA -0.460 60.818 61.300 -0.036 0.000 1.154 50 I CB 2.107 40.031 38.000 -0.126 0.000 1.315 50 I HN 0.420 nan 8.210 nan 0.000 0.448 51 T N 5.102 119.639 114.554 -0.028 0.000 2.812 51 T HA 0.334 4.684 4.350 0.000 0.000 0.282 51 T C -1.119 173.565 174.700 -0.027 0.000 0.990 51 T CA -0.457 61.627 62.100 -0.025 0.000 0.960 51 T CB 1.007 69.855 68.868 -0.033 0.000 0.948 51 T HN 0.307 nan 8.240 nan 0.000 0.438 52 Y N 2.830 123.022 120.300 -0.181 0.000 2.331 52 Y HA 0.587 5.137 4.550 -0.000 0.000 0.338 52 Y C -0.123 175.611 175.900 -0.276 0.000 0.992 52 Y CA -0.947 56.988 58.100 -0.276 0.000 1.121 52 Y CB 1.011 39.218 38.460 -0.421 0.000 1.184 52 Y HN 0.473 nan 8.280 nan 0.000 0.469 53 K N 7.139 127.072 120.400 -0.778 0.000 2.507 53 K HA 0.208 4.528 4.320 0.000 0.000 0.253 53 K C -1.182 175.029 176.600 -0.649 0.000 0.969 53 K CA -0.515 55.495 56.287 -0.462 0.000 0.908 53 K CB 0.592 32.944 32.500 -0.247 0.000 1.127 53 K HN 0.650 nan 8.250 nan 0.000 0.437 54 W N 4.549 125.600 121.300 -0.415 0.000 2.257 54 W HA 0.044 4.704 4.660 0.000 0.000 0.337 54 W C -1.895 174.527 176.519 -0.162 0.000 1.321 54 W CA -1.476 55.731 57.345 -0.229 0.000 1.267 54 W CB 0.082 29.533 29.460 -0.014 0.000 1.187 54 W HN 0.429 nan 8.180 nan 0.000 0.565 55 P HA -0.044 nan 4.420 nan 0.000 0.264 55 P C -1.726 175.629 177.300 0.092 0.000 1.183 55 P CA -0.388 62.750 63.100 0.064 0.000 0.763 55 P CB 0.047 31.782 31.700 0.058 0.000 0.807 56 P HA -0.251 nan 4.420 nan 0.000 0.216 56 P C 1.346 178.656 177.300 0.017 0.000 1.154 56 P CA 1.490 64.610 63.100 0.033 0.000 0.865 56 P CB -0.172 31.539 31.700 0.017 0.000 0.789 57 N N -0.744 117.967 118.700 0.020 0.000 2.443 57 N HA -0.130 4.610 4.740 0.000 0.000 0.184 57 N C 0.382 175.895 175.510 0.005 0.000 1.037 57 N CA 1.138 54.193 53.050 0.010 0.000 0.896 57 N CB -0.279 38.218 38.487 0.016 0.000 0.959 57 N HN 0.081 nan 8.380 nan 0.000 0.442 58 D N -0.302 120.116 120.400 0.029 0.000 2.479 58 D HA 0.109 4.749 4.640 0.000 0.000 0.218 58 D C -0.154 176.097 176.300 -0.082 0.000 1.177 58 D CA -0.153 53.867 54.000 0.034 0.000 0.830 58 D CB 0.346 41.239 40.800 0.155 0.000 1.014 58 D HN 0.133 nan 8.370 nan 0.000 0.503 59 R N 2.442 122.850 120.500 -0.152 0.000 2.446 59 R HA 0.149 4.489 4.340 0.000 0.000 0.314 59 R C -2.128 173.890 176.300 -0.471 0.000 1.003 59 R CA -0.780 55.070 56.100 -0.416 0.000 1.018 59 R CB 0.127 30.279 30.300 -0.247 0.000 0.945 59 R HN 0.052 nan 8.270 nan 0.000 0.419 60 P HA 0.141 nan 4.420 nan 0.000 0.276 60 P C -0.857 176.186 177.300 -0.428 0.000 1.244 60 P CA -0.447 62.357 63.100 -0.492 0.000 0.801 60 P CB 1.318 32.706 31.700 -0.519 0.000 1.006 61 S N -0.065 115.475 115.700 -0.267 0.000 2.536 61 S HA 0.727 5.197 4.470 0.000 0.000 0.287 61 S C -0.411 174.113 174.600 -0.128 0.000 1.101 61 S CA -0.484 57.598 58.200 -0.197 0.000 0.950 61 S CB 1.689 64.820 63.200 -0.113 0.000 1.056 61 S HN 0.715 nan 8.310 nan 0.000 0.481 62 T N -0.667 113.849 114.554 -0.064 0.000 2.900 62 T HA 0.548 4.898 4.350 0.000 0.000 0.303 62 T C 0.190 174.916 174.700 0.043 0.000 1.142 62 T CA -1.021 61.066 62.100 -0.023 0.000 1.007 62 T CB 1.796 70.640 68.868 -0.040 0.000 1.156 62 T HN 0.443 nan 8.240 nan 0.000 0.490 63 R N 0.187 120.698 120.500 0.019 0.000 2.237 63 R HA 0.520 4.860 4.340 0.000 0.000 0.195 63 R C 0.745 177.052 176.300 0.012 0.000 0.956 63 R CA 0.343 56.459 56.100 0.026 0.000 1.029 63 R CB 0.461 30.768 30.300 0.011 0.000 0.972 63 R HN 0.803 nan 8.270 nan 0.000 0.493 64 A N 1.017 123.834 122.820 -0.005 0.000 2.401 64 A HA 0.508 4.828 4.320 0.000 0.000 0.310 64 A C -1.504 176.066 177.584 -0.023 0.000 1.075 64 A CA -0.804 51.213 52.037 -0.033 0.000 0.746 64 A CB 1.438 20.411 19.000 -0.045 0.000 1.277 64 A HN -0.044 nan 8.150 nan 0.000 0.425 65 D N 0.226 120.607 120.400 -0.033 0.000 2.738 65 D HA 0.662 5.302 4.640 0.000 0.000 0.237 65 D C -0.086 176.211 176.300 -0.006 0.000 1.123 65 D CA -0.205 53.802 54.000 0.012 0.000 0.856 65 D CB 1.929 42.868 40.800 0.231 0.000 1.552 65 D HN 0.782 nan 8.370 nan 0.000 0.480 66 R N 0.936 121.458 120.500 0.037 0.000 2.409 66 R HA 0.596 4.936 4.340 0.000 0.000 0.313 66 R C -1.361 175.131 176.300 0.321 0.000 0.953 66 R CA -0.823 55.362 56.100 0.141 0.000 0.849 66 R CB 0.980 31.383 30.300 0.172 0.000 1.171 66 R HN 0.381 nan 8.270 nan 0.000 0.458 67 L N 1.665 123.135 121.223 0.412 0.000 2.333 67 L HA 0.944 5.284 4.340 0.000 0.000 0.280 67 L C -0.282 176.786 176.870 0.330 0.000 1.004 67 L CA -0.727 54.391 54.840 0.463 0.000 0.820 67 L CB 2.165 44.503 42.059 0.465 0.000 1.247 67 L HN 1.006 nan 8.230 nan 0.000 0.416 68 A N 5.965 128.975 122.820 0.317 0.000 2.449 68 A HA 0.857 5.177 4.320 0.000 0.000 0.302 68 A C -1.444 176.265 177.584 0.208 0.000 1.048 68 A CA -0.453 51.717 52.037 0.222 0.000 0.708 68 A CB 1.237 20.336 19.000 0.166 0.000 1.274 68 A HN 0.795 nan 8.150 nan 0.000 0.410 69 I N 0.899 121.574 120.570 0.174 0.000 2.841 69 I HA 0.621 4.791 4.170 0.000 0.000 0.298 69 I C 0.094 176.335 176.117 0.206 0.000 1.304 69 I CA -0.533 60.873 61.300 0.176 0.000 1.019 69 I CB 2.267 40.331 38.000 0.107 0.000 1.282 69 I HN 0.865 nan 8.210 nan 0.000 0.432 70 G N 5.043 113.977 108.800 0.223 0.000 2.371 70 G HA2 0.691 4.651 3.960 0.000 0.000 0.326 70 G HA3 0.691 4.651 3.960 0.000 0.000 0.326 70 G C -1.338 173.718 174.900 0.260 0.000 1.127 70 G CA -0.349 44.844 45.100 0.155 0.000 0.885 70 G HN 0.605 nan 8.290 nan 0.000 0.477 71 F N -0.151 119.767 119.950 -0.053 0.000 2.741 71 F HA 0.834 5.361 4.527 -0.000 0.000 0.313 71 F C -0.523 175.364 175.800 0.145 0.000 1.153 71 F CA -1.210 56.842 58.000 0.087 0.000 0.931 71 F CB 1.737 40.736 39.000 -0.002 0.000 1.335 71 F HN 0.769 nan 8.300 nan 0.000 0.460 72 S N 0.373 116.354 115.700 0.467 0.000 2.535 72 S HA 0.778 5.248 4.470 0.000 0.000 0.272 72 S C -1.124 173.760 174.600 0.474 0.000 1.149 72 S CA -0.092 58.310 58.200 0.338 0.000 0.888 72 S CB 1.461 64.762 63.200 0.168 0.000 1.110 72 S HN 1.576 nan 8.310 nan 0.000 0.463 73 T N -0.482 114.282 114.554 0.350 0.000 2.775 73 T HA 0.465 4.815 4.350 0.000 0.000 0.320 73 T C -0.250 174.527 174.700 0.129 0.000 1.597 73 T CA 0.043 62.246 62.100 0.172 0.000 1.022 73 T CB 1.049 70.034 68.868 0.196 0.000 1.485 73 T HN 1.861 nan 8.240 nan 0.000 0.494 74 V N 0.323 120.260 119.914 0.038 0.000 3.427 74 V HA 0.490 4.610 4.120 0.000 0.000 0.305 74 V C 0.575 176.680 176.094 0.018 0.000 1.412 74 V CA -0.064 62.260 62.300 0.040 0.000 1.086 74 V CB -0.441 31.396 31.823 0.024 0.000 0.964 74 V HN 0.773 nan 8.190 nan 0.000 0.439 75 Q N 0.949 120.749 119.800 -0.000 0.000 2.327 75 Q HA 0.314 4.654 4.340 0.000 0.000 0.254 75 Q C 0.679 176.685 176.000 0.010 0.000 0.952 75 Q CA -0.081 55.713 55.803 -0.014 0.000 0.884 75 Q CB 1.516 30.224 28.738 -0.050 0.000 1.224 75 Q HN 0.406 nan 8.270 nan 0.000 0.422 76 K N 1.068 121.466 120.400 -0.004 0.000 2.228 76 K HA -0.006 4.314 4.320 0.000 0.000 0.202 76 K C -0.127 176.472 176.600 -0.003 0.000 1.051 76 K CA 0.872 57.151 56.287 -0.014 0.000 0.960 76 K CB 0.467 32.948 32.500 -0.032 0.000 0.743 76 K HN 0.473 nan 8.250 nan 0.000 0.458 77 E N -0.291 119.918 120.200 0.015 0.000 2.290 77 E HA 0.571 4.921 4.350 0.000 0.000 0.274 77 E C -1.325 175.297 176.600 0.036 0.000 0.889 77 E CA -0.545 55.878 56.400 0.040 0.000 0.760 77 E CB 2.238 31.962 29.700 0.040 0.000 1.206 77 E HN 0.130 nan 8.360 nan 0.000 0.419 78 A N 1.329 124.180 122.820 0.051 0.000 2.550 78 A HA 0.480 4.800 4.320 0.000 0.000 0.295 78 A C -1.591 176.028 177.584 0.059 0.000 1.001 78 A CA -0.609 51.467 52.037 0.066 0.000 0.660 78 A CB 0.994 20.078 19.000 0.140 0.000 1.308 78 A HN 0.211 nan 8.150 nan 0.000 0.426 79 V N 2.824 122.757 119.914 0.031 0.000 2.435 79 V HA 0.395 4.515 4.120 0.000 0.000 0.290 79 V C 0.845 176.879 176.094 -0.101 0.000 1.030 79 V CA -0.413 61.882 62.300 -0.009 0.000 0.881 79 V CB 1.391 33.205 31.823 -0.015 0.000 0.983 79 V HN 0.829 nan 8.190 nan 0.000 0.445 80 L N 4.186 125.276 121.223 -0.221 0.000 2.189 80 L HA 0.351 4.691 4.340 0.000 0.000 0.199 80 L C 0.070 176.745 176.870 -0.326 0.000 1.074 80 L CA 0.965 55.547 54.840 -0.430 0.000 0.783 80 L CB 0.105 41.815 42.059 -0.581 0.000 0.955 80 L HN 0.404 nan 8.230 nan 0.000 0.460 81 V N 0.065 119.840 119.914 -0.232 0.000 2.808 81 V HA 0.459 4.579 4.120 0.000 0.000 0.308 81 V C -0.896 175.120 176.094 -0.130 0.000 1.099 81 V CA -0.701 61.492 62.300 -0.178 0.000 0.920 81 V CB 2.838 34.555 31.823 -0.177 0.000 1.014 81 V HN 0.250 nan 8.190 nan 0.000 0.425 82 R N 2.604 123.051 120.500 -0.089 0.000 2.574 82 R HA 0.825 5.165 4.340 0.000 0.000 0.288 82 R C -2.119 174.184 176.300 0.004 0.000 1.004 82 R CA -0.374 55.708 56.100 -0.030 0.000 0.895 82 R CB 2.258 32.547 30.300 -0.018 0.000 1.191 82 R HN 0.523 nan 8.270 nan 0.000 0.444 83 V N 3.521 123.481 119.914 0.077 0.000 2.448 83 V HA 0.416 4.536 4.120 0.000 0.000 0.295 83 V C -0.790 175.522 176.094 0.363 0.000 1.025 83 V CA -0.630 61.773 62.300 0.171 0.000 0.859 83 V CB 1.816 33.720 31.823 0.135 0.000 0.988 83 V HN 0.840 nan 8.190 nan 0.000 0.431 84 D N 1.708 122.295 120.400 0.312 0.000 2.481 84 D HA 0.588 5.228 4.640 0.000 0.000 0.244 84 D C -0.128 176.335 176.300 0.272 0.000 1.057 84 D CA -0.218 53.971 54.000 0.314 0.000 0.848 84 D CB 1.889 42.797 40.800 0.179 0.000 1.388 84 D HN 0.694 nan 8.370 nan 0.000 0.475 85 S N 0.527 116.407 115.700 0.300 0.000 2.614 85 S HA 0.377 4.847 4.470 0.000 0.000 0.265 85 S C 0.202 174.869 174.600 0.112 0.000 1.303 85 S CA -0.905 57.398 58.200 0.172 0.000 1.000 85 S CB 0.964 64.310 63.200 0.244 0.000 0.935 85 S HN 0.327 nan 8.310 nan 0.000 0.551 86 S N 1.845 117.582 115.700 0.060 0.000 2.571 86 S HA 0.033 4.503 4.470 0.000 0.000 0.298 86 S C 0.578 175.212 174.600 0.057 0.000 1.280 86 S CA -0.097 58.133 58.200 0.050 0.000 1.052 86 S CB -0.035 63.181 63.200 0.027 0.000 0.799 86 S HN 0.919 nan 8.310 nan 0.000 0.501 87 S N 2.101 117.829 115.700 0.046 0.000 2.953 87 S HA 0.221 4.691 4.470 0.000 0.000 0.348 87 S C 1.539 176.160 174.600 0.035 0.000 1.215 87 S CA 1.044 59.266 58.200 0.037 0.000 1.019 87 S CB -0.740 62.475 63.200 0.025 0.000 0.726 87 S HN 1.451 nan 8.310 nan 0.000 0.503 88 G N 3.657 112.478 108.800 0.036 0.000 2.345 88 G HA2 -0.207 3.753 3.960 0.000 0.000 0.218 88 G HA3 -0.207 3.753 3.960 0.000 0.000 0.218 88 G C -0.052 174.875 174.900 0.045 0.000 1.058 88 G CA 0.067 45.187 45.100 0.033 0.000 0.632 88 G HN 0.798 nan 8.290 nan 0.000 0.508 89 L N 1.210 122.469 121.223 0.060 0.000 2.357 89 L HA 0.642 4.982 4.340 0.000 0.000 0.273 89 L C 1.709 178.643 176.870 0.107 0.000 1.080 89 L CA 0.143 55.031 54.840 0.081 0.000 0.803 89 L CB 1.639 43.754 42.059 0.093 0.000 1.174 89 L HN 0.188 nan 8.230 nan 0.000 0.443 90 G N -0.151 108.716 108.800 0.113 0.000 3.042 90 G HA2 -0.007 3.953 3.960 0.000 0.000 0.212 90 G HA3 -0.007 3.953 3.960 0.000 0.000 0.212 90 G C 0.124 175.160 174.900 0.225 0.000 1.166 90 G CA -0.261 44.928 45.100 0.148 0.000 0.767 90 G HN 0.560 nan 8.290 nan 0.000 0.546 91 D N 0.331 120.853 120.400 0.204 0.000 2.414 91 D HA 0.430 5.070 4.640 0.000 0.000 0.242 91 D C -0.092 176.384 176.300 0.292 0.000 1.129 91 D CA 0.475 54.577 54.000 0.169 0.000 0.885 91 D CB 0.649 41.651 40.800 0.338 0.000 1.198 91 D HN 0.483 nan 8.370 nan 0.000 0.437 92 Y N -0.380 119.841 120.300 -0.131 0.000 2.750 92 Y HA 0.609 5.159 4.550 0.000 0.000 0.335 92 Y C -2.316 173.391 175.900 -0.322 0.000 1.252 92 Y CA -1.563 56.487 58.100 -0.084 0.000 1.064 92 Y CB 0.903 39.371 38.460 0.014 0.000 1.321 92 Y HN 0.235 nan 8.280 nan 0.000 0.451 93 L N 1.906 123.144 121.223 0.025 0.000 2.543 93 L HA 0.666 5.006 4.340 0.000 0.000 0.265 93 L C -1.708 175.188 176.870 0.044 0.000 0.945 93 L CA -0.479 54.296 54.840 -0.109 0.000 0.869 93 L CB 2.266 44.212 42.059 -0.187 0.000 1.294 93 L HN 0.918 nan 8.230 nan 0.000 0.405 94 E N 4.301 124.498 120.200 -0.004 0.000 2.263 94 E HA 0.477 4.827 4.350 0.000 0.000 0.268 94 E C -2.048 174.415 176.600 -0.228 0.000 0.884 94 E CA -0.837 55.550 56.400 -0.023 0.000 0.766 94 E CB 1.995 31.778 29.700 0.138 0.000 1.196 94 E HN 0.713 nan 8.360 nan 0.000 0.416 95 L N 6.638 127.706 121.223 -0.258 0.000 2.272 95 L HA 0.450 4.790 4.340 0.000 0.000 0.289 95 L C -0.862 175.831 176.870 -0.296 0.000 1.032 95 L CA -0.002 54.621 54.840 -0.361 0.000 0.810 95 L CB 0.662 42.546 42.059 -0.291 0.000 1.205 95 L HN 0.638 nan 8.230 nan 0.000 0.422 96 H N 3.465 122.438 119.070 -0.162 0.000 2.960 96 H HA 0.594 5.150 4.556 0.000 0.000 0.338 96 H C -1.299 173.952 175.328 -0.128 0.000 1.261 96 H CA -1.230 54.735 56.048 -0.138 0.000 1.136 96 H CB 1.581 31.290 29.762 -0.087 0.000 1.875 96 H HN 0.468 nan 8.280 nan 0.000 0.550 97 I N 1.538 122.196 120.570 0.148 0.000 2.418 97 I HA 0.172 4.342 4.170 0.000 0.000 0.287 97 I C -1.039 175.167 176.117 0.150 0.000 1.008 97 I CA -0.363 60.995 61.300 0.096 0.000 1.104 97 I CB 1.598 39.602 38.000 0.007 0.000 1.264 97 I HN 0.568 nan 8.210 nan 0.000 0.438 98 H N 5.509 124.597 119.070 0.029 0.000 2.689 98 H HA 0.303 4.859 4.556 0.000 0.000 0.346 98 H C -0.615 174.698 175.328 -0.025 0.000 1.037 98 H CA -0.589 55.438 56.048 -0.035 0.000 1.234 98 H CB 1.256 30.958 29.762 -0.100 0.000 1.572 98 H HN 0.547 nan 8.280 nan 0.000 0.524 99 Q N 3.669 123.190 119.800 -0.465 0.000 2.411 99 Q HA -0.246 4.094 4.340 0.000 0.000 0.305 99 Q C 0.929 176.837 176.000 -0.154 0.000 1.273 99 Q CA 1.177 56.786 55.803 -0.324 0.000 0.895 99 Q CB -1.419 27.064 28.738 -0.426 0.000 1.198 99 Q HN 1.258 nan 8.270 nan 0.000 0.470 100 G N -0.726 108.025 108.800 -0.083 0.000 2.162 100 G HA2 -0.348 3.612 3.960 0.000 0.000 0.260 100 G HA3 -0.348 3.612 3.960 0.000 0.000 0.260 100 G C -0.085 174.787 174.900 -0.048 0.000 0.976 100 G CA 0.673 45.747 45.100 -0.043 0.000 0.655 100 G HN 0.318 nan 8.290 nan 0.000 0.533 101 K N -0.337 120.032 120.400 -0.052 0.000 2.292 101 K HA 0.673 4.993 4.320 0.000 0.000 0.257 101 K C -0.286 176.304 176.600 -0.017 0.000 0.940 101 K CA -1.045 55.209 56.287 -0.056 0.000 0.811 101 K CB 2.324 34.782 32.500 -0.069 0.000 1.120 101 K HN 0.160 nan 8.250 nan 0.000 0.428 102 I N 1.583 122.122 120.570 -0.051 0.000 2.519 102 I HA 0.427 4.597 4.170 0.000 0.000 0.287 102 I C 0.068 176.146 176.117 -0.066 0.000 1.047 102 I CA 0.691 61.945 61.300 -0.077 0.000 1.381 102 I CB 0.932 38.870 38.000 -0.104 0.000 1.417 102 I HN 0.725 nan 8.210 nan 0.000 0.540 103 G N 5.325 114.049 108.800 -0.127 0.000 2.682 103 G HA2 0.620 4.580 3.960 0.000 0.000 0.290 103 G HA3 0.620 4.580 3.960 0.000 0.000 0.290 103 G C -2.011 172.617 174.900 -0.453 0.000 1.425 103 G CA -0.539 44.458 45.100 -0.171 0.000 0.807 103 G HN 0.510 nan 8.290 nan 0.000 0.482 104 V N 0.090 119.813 119.914 -0.319 0.000 2.769 104 V HA 0.718 4.838 4.120 0.000 0.000 0.312 104 V C -0.269 175.699 176.094 -0.211 0.000 1.061 104 V CA -0.781 61.273 62.300 -0.410 0.000 0.931 104 V CB 1.992 33.538 31.823 -0.461 0.000 1.010 104 V HN 0.810 nan 8.190 nan 0.000 0.433 105 K N 3.856 124.167 120.400 -0.149 0.000 2.378 105 K HA 0.773 5.093 4.320 0.000 0.000 0.252 105 K C -1.484 175.101 176.600 -0.026 0.000 0.931 105 K CA -0.477 55.816 56.287 0.011 0.000 0.794 105 K CB 1.903 34.526 32.500 0.203 0.000 1.181 105 K HN 0.580 nan 8.250 nan 0.000 0.425 106 F N 0.177 119.914 119.950 -0.355 0.000 2.715 106 F HA 0.600 5.127 4.527 -0.000 0.000 0.318 106 F C -1.544 173.825 175.800 -0.718 0.000 1.141 106 F CA -1.028 56.565 58.000 -0.679 0.000 0.950 106 F CB 1.609 40.298 39.000 -0.518 0.000 1.374 106 F HN 0.392 nan 8.300 nan 0.000 0.477 107 N N 0.753 119.024 118.700 -0.715 0.000 2.578 107 N HA 0.298 5.038 4.740 0.000 0.000 0.282 107 N C -0.898 174.417 175.510 -0.324 0.000 1.119 107 N CA -0.314 52.406 53.050 -0.551 0.000 0.948 107 N CB 2.400 40.515 38.487 -0.621 0.000 1.546 107 N HN 0.946 nan 8.380 nan 0.000 0.525 108 V N 0.919 120.757 119.914 -0.127 0.000 3.271 108 V HA 0.634 4.754 4.120 0.000 0.000 0.327 108 V C 1.090 177.190 176.094 0.009 0.000 1.389 108 V CA 0.719 62.998 62.300 -0.036 0.000 1.156 108 V CB 0.147 32.006 31.823 0.060 0.000 1.103 108 V HN 0.821 nan 8.190 nan 0.000 0.453 109 G N -0.763 108.026 108.800 -0.018 0.000 2.672 109 G HA2 -0.114 3.846 3.960 0.000 0.000 0.197 109 G HA3 -0.114 3.846 3.960 0.000 0.000 0.197 109 G C 0.247 175.144 174.900 -0.006 0.000 0.995 109 G CA 0.395 45.501 45.100 0.009 0.000 0.754 109 G HN 0.512 nan 8.290 nan 0.000 0.505 110 T N 0.712 115.245 114.554 -0.034 0.000 2.206 110 T HA 0.427 4.777 4.350 0.000 0.000 0.168 110 T C -0.295 174.373 174.700 -0.052 0.000 0.753 110 T CA 0.469 62.549 62.100 -0.034 0.000 1.041 110 T CB 0.106 68.954 68.868 -0.033 0.000 2.919 110 T HN 0.355 nan 8.240 nan 0.000 0.392 111 D N 1.957 122.311 120.400 -0.078 0.000 2.283 111 D HA 0.265 4.905 4.640 0.000 0.000 0.248 111 D C -0.919 175.277 176.300 -0.173 0.000 1.072 111 D CA -0.534 53.409 54.000 -0.095 0.000 0.929 111 D CB 0.229 40.978 40.800 -0.084 0.000 1.182 111 D HN 0.174 nan 8.370 nan 0.000 0.433 112 D N 0.724 121.031 120.400 -0.155 0.000 2.383 112 D HA 0.192 4.832 4.640 0.000 0.000 0.252 112 D C 0.122 176.241 176.300 -0.302 0.000 1.166 112 D CA 0.144 54.005 54.000 -0.231 0.000 0.879 112 D CB 0.801 41.560 40.800 -0.069 0.000 1.164 112 D HN 0.332 nan 8.370 nan 0.000 0.462 113 I N 1.595 121.829 120.570 -0.561 0.000 2.377 113 I HA 0.387 4.557 4.170 0.000 0.000 0.293 113 I C 0.194 176.046 176.117 -0.443 0.000 0.987 113 I CA -0.585 60.372 61.300 -0.572 0.000 1.185 113 I CB 1.634 39.062 38.000 -0.954 0.000 1.341 113 I HN 0.297 nan 8.210 nan 0.000 0.455 114 A N 7.744 130.455 122.820 -0.183 0.000 2.342 114 A HA 0.855 5.175 4.320 0.000 0.000 0.323 114 A C -0.895 176.704 177.584 0.026 0.000 1.125 114 A CA -0.533 51.474 52.037 -0.049 0.000 0.785 114 A CB 1.174 20.168 19.000 -0.009 0.000 1.221 114 A HN 0.754 nan 8.150 nan 0.000 0.463 115 I N 0.992 121.610 120.570 0.080 0.000 2.619 115 I HA 0.646 4.816 4.170 0.000 0.000 0.292 115 I C -0.967 175.188 176.117 0.064 0.000 1.100 115 I CA -0.314 61.042 61.300 0.093 0.000 1.043 115 I CB 1.863 39.953 38.000 0.150 0.000 1.239 115 I HN 0.819 nan 8.210 nan 0.000 0.420 116 E N 4.814 125.043 120.200 0.047 0.000 2.340 116 E HA 0.275 4.625 4.350 0.000 0.000 0.273 116 E C -1.572 175.024 176.600 -0.007 0.000 0.891 116 E CA -0.694 55.721 56.400 0.024 0.000 0.757 116 E CB 1.908 31.634 29.700 0.043 0.000 1.231 116 E HN 0.567 nan 8.360 nan 0.000 0.439 117 E N 2.050 122.219 120.200 -0.051 0.000 1.993 117 E HA 0.198 4.548 4.350 0.000 0.000 0.271 117 E C -0.523 175.983 176.600 -0.158 0.000 1.008 117 E CA 0.072 56.400 56.400 -0.122 0.000 0.814 117 E CB 0.630 30.220 29.700 -0.184 0.000 1.098 117 E HN 0.400 nan 8.360 nan 0.000 0.407 118 S N 3.960 119.591 115.700 -0.115 0.000 2.447 118 S HA -0.047 4.423 4.470 0.000 0.000 0.233 118 S C 1.013 175.525 174.600 -0.147 0.000 1.006 118 S CA 0.791 58.931 58.200 -0.099 0.000 0.957 118 S CB -0.042 63.132 63.200 -0.043 0.000 0.773 118 S HN 0.566 nan 8.310 nan 0.000 0.507 119 N N 1.241 119.787 118.700 -0.257 0.000 2.454 119 N HA 0.168 4.908 4.740 0.000 0.000 0.177 119 N C 0.474 175.721 175.510 -0.438 0.000 1.049 119 N CA 0.232 53.121 53.050 -0.268 0.000 0.887 119 N CB -0.069 38.350 38.487 -0.114 0.000 1.095 119 N HN 0.237 nan 8.380 nan 0.000 0.446 120 A N 2.538 124.877 122.820 -0.802 0.000 2.396 120 A HA 0.267 4.587 4.320 0.000 0.000 0.279 120 A C 0.380 177.760 177.584 -0.341 0.000 1.165 120 A CA -0.318 51.289 52.037 -0.717 0.000 0.824 120 A CB -0.103 18.235 19.000 -1.104 0.000 1.100 120 A HN 0.040 nan 8.150 nan 0.000 0.516 121 I N 4.019 124.485 120.570 -0.174 0.000 2.668 121 I HA -0.080 4.090 4.170 0.000 0.000 0.285 121 I C 0.869 176.872 176.117 -0.189 0.000 1.168 121 I CA 0.260 61.493 61.300 -0.111 0.000 1.424 121 I CB 0.361 38.348 38.000 -0.021 0.000 1.377 121 I HN 0.719 nan 8.210 nan 0.000 0.560 122 I N 2.958 123.418 120.570 -0.184 0.000 4.240 122 I HA 0.190 4.360 4.170 0.000 0.000 0.331 122 I C 0.647 176.790 176.117 0.043 0.000 1.381 122 I CA 0.061 61.162 61.300 -0.331 0.000 1.136 122 I CB -0.469 37.379 38.000 -0.253 0.000 1.137 122 I HN 0.506 nan 8.210 nan 0.000 0.411 123 N N 1.042 119.790 118.700 0.081 0.000 2.546 123 N HA 0.037 4.777 4.740 0.000 0.000 0.286 123 N C 0.045 175.624 175.510 0.114 0.000 1.259 123 N CA -0.043 53.090 53.050 0.139 0.000 0.939 123 N CB -0.477 38.064 38.487 0.090 0.000 1.243 123 N HN 0.462 nan 8.380 nan 0.000 0.511 124 D N -1.629 118.858 120.400 0.146 0.000 2.340 124 D HA 0.161 4.801 4.640 0.000 0.000 0.217 124 D C 1.219 177.583 176.300 0.106 0.000 1.081 124 D CA 0.157 54.228 54.000 0.118 0.000 0.842 124 D CB -0.407 40.473 40.800 0.133 0.000 0.934 124 D HN 0.318 nan 8.370 nan 0.000 0.511 125 G N 0.263 109.136 108.800 0.123 0.000 2.189 125 G HA2 -0.338 3.622 3.960 0.000 0.000 0.267 125 G HA3 -0.338 3.622 3.960 0.000 0.000 0.267 125 G C 0.263 175.197 174.900 0.056 0.000 0.975 125 G CA 0.434 45.589 45.100 0.093 0.000 0.644 125 G HN 0.469 nan 8.290 nan 0.000 0.537 126 K N -0.905 119.512 120.400 0.028 0.000 2.106 126 K HA 0.523 4.843 4.320 0.000 0.000 0.246 126 K C -0.024 176.383 176.600 -0.322 0.000 0.987 126 K CA -1.072 55.147 56.287 -0.114 0.000 0.904 126 K CB 0.992 33.411 32.500 -0.136 0.000 1.071 126 K HN 0.120 nan 8.250 nan 0.000 0.453 127 Y N 2.589 122.571 120.300 -0.529 0.000 2.526 127 Y HA 0.004 4.554 4.550 0.000 0.000 0.330 127 Y C -0.402 174.929 175.900 -0.948 0.000 1.156 127 Y CA 0.592 58.322 58.100 -0.616 0.000 1.419 127 Y CB 0.328 38.407 38.460 -0.636 0.000 1.250 127 Y HN 0.444 nan 8.280 nan 0.000 0.540 128 H N 3.923 122.214 119.070 -1.298 0.000 2.928 128 H HA 0.570 5.126 4.556 0.000 0.000 0.371 128 H C -1.275 173.362 175.328 -1.151 0.000 1.186 128 H CA -0.859 54.517 56.048 -1.119 0.000 1.134 128 H CB 1.761 30.948 29.762 -0.957 0.000 1.824 128 H HN 0.437 nan 8.280 nan 0.000 0.554 129 V N 1.954 121.615 119.914 -0.422 0.000 2.555 129 V HA 0.336 4.456 4.120 0.000 0.000 0.302 129 V C -0.190 175.945 176.094 0.067 0.000 1.038 129 V CA -0.783 61.428 62.300 -0.147 0.000 0.887 129 V CB 2.223 34.024 31.823 -0.036 0.000 0.991 129 V HN 0.454 nan 8.190 nan 0.000 0.434 130 V N 6.089 126.105 119.914 0.170 0.000 2.735 130 V HA 0.705 4.825 4.120 0.000 0.000 0.310 130 V C -0.678 175.502 176.094 0.144 0.000 1.061 130 V CA -0.581 61.821 62.300 0.170 0.000 0.913 130 V CB 2.106 34.047 31.823 0.197 0.000 1.005 130 V HN 0.952 nan 8.190 nan 0.000 0.428 131 R N 5.398 125.978 120.500 0.133 0.000 2.476 131 R HA 0.495 4.835 4.340 0.000 0.000 0.305 131 R C -1.709 174.690 176.300 0.165 0.000 0.965 131 R CA -0.396 55.785 56.100 0.133 0.000 0.867 131 R CB 2.331 32.679 30.300 0.079 0.000 1.176 131 R HN 0.686 nan 8.270 nan 0.000 0.447 132 F N 2.446 122.410 119.950 0.025 0.000 2.458 132 F HA 0.523 5.050 4.527 0.000 0.000 0.336 132 F C -0.395 175.394 175.800 -0.018 0.000 1.114 132 F CA -0.275 57.718 58.000 -0.011 0.000 0.987 132 F CB 1.780 40.765 39.000 -0.026 0.000 1.130 132 F HN 0.517 nan 8.300 nan 0.000 0.458 133 T N 3.753 117.783 114.554 -0.874 0.000 2.907 133 T HA 0.581 4.931 4.350 0.000 0.000 0.292 133 T C -1.082 172.898 174.700 -1.200 0.000 1.043 133 T CA -1.024 60.587 62.100 -0.815 0.000 1.003 133 T CB 2.011 70.655 68.868 -0.374 0.000 1.084 133 T HN 0.874 nan 8.240 nan 0.000 0.483 134 R N 0.760 120.806 120.500 -0.756 0.000 2.561 134 R HA 0.606 4.946 4.340 0.000 0.000 0.297 134 R C -1.266 174.875 176.300 -0.265 0.000 0.969 134 R CA -0.551 55.227 56.100 -0.538 0.000 0.879 134 R CB 1.938 31.963 30.300 -0.457 0.000 1.178 134 R HN 0.730 nan 8.270 nan 0.000 0.445 135 S N 2.909 118.492 115.700 -0.195 0.000 2.653 135 S HA 0.460 4.930 4.470 0.000 0.000 0.272 135 S C 0.501 175.069 174.600 -0.054 0.000 1.221 135 S CA 0.449 58.589 58.200 -0.101 0.000 1.149 135 S CB 0.762 63.914 63.200 -0.081 0.000 1.029 135 S HN 1.015 nan 8.310 nan 0.000 0.481 136 G N 4.482 113.267 108.800 -0.025 0.000 2.646 136 G HA2 -0.337 3.623 3.960 0.000 0.000 0.324 136 G HA3 -0.337 3.623 3.960 0.000 0.000 0.324 136 G C 1.024 175.946 174.900 0.036 0.000 1.195 136 G CA 0.422 45.529 45.100 0.013 0.000 0.976 136 G HN 1.430 nan 8.290 nan 0.000 0.546 137 G N 0.598 109.425 108.800 0.045 0.000 2.880 137 G HA2 0.281 4.241 3.960 0.000 0.000 0.209 137 G HA3 0.281 4.241 3.960 0.000 0.000 0.209 137 G C 0.565 175.495 174.900 0.049 0.000 1.157 137 G CA 0.856 46.000 45.100 0.073 0.000 0.779 137 G HN 0.647 nan 8.290 nan 0.000 0.539 138 N N 0.975 119.653 118.700 -0.036 0.000 2.518 138 N HA 0.630 5.370 4.740 0.000 0.000 0.283 138 N C -0.251 175.111 175.510 -0.246 0.000 1.119 138 N CA 0.026 52.952 53.050 -0.206 0.000 0.983 138 N CB 1.827 40.174 38.487 -0.233 0.000 1.139 138 N HN 0.213 nan 8.380 nan 0.000 0.465 139 A N 0.163 122.797 122.820 -0.309 0.000 2.587 139 A HA 0.791 5.111 4.320 0.000 0.000 0.293 139 A C -0.566 176.837 177.584 -0.303 0.000 1.087 139 A CA -0.677 51.165 52.037 -0.326 0.000 0.692 139 A CB 1.249 20.162 19.000 -0.145 0.000 1.291 139 A HN 0.634 nan 8.150 nan 0.000 0.407 140 T N -1.257 113.087 114.554 -0.351 0.000 2.903 140 T HA 0.715 5.065 4.350 0.000 0.000 0.299 140 T C -1.298 173.341 174.700 -0.102 0.000 1.093 140 T CA -0.574 61.415 62.100 -0.186 0.000 1.002 140 T CB 1.379 70.151 68.868 -0.160 0.000 1.127 140 T HN 1.419 nan 8.240 nan 0.000 0.488 141 L N 1.336 122.574 121.223 0.025 0.000 2.436 141 L HA 0.672 5.012 4.340 0.000 0.000 0.268 141 L C -0.960 175.956 176.870 0.077 0.000 0.974 141 L CA -0.280 54.620 54.840 0.100 0.000 0.826 141 L CB 2.169 44.314 42.059 0.145 0.000 1.291 141 L HN 0.983 nan 8.230 nan 0.000 0.406 142 Q N 3.293 123.145 119.800 0.087 0.000 2.331 142 Q HA 0.705 5.045 4.340 0.000 0.000 0.272 142 Q C -2.022 174.043 176.000 0.108 0.000 1.062 142 Q CA -0.739 55.125 55.803 0.101 0.000 0.806 142 Q CB 2.582 31.379 28.738 0.098 0.000 1.312 142 Q HN 0.540 nan 8.270 nan 0.000 0.431 143 V N 4.392 124.375 119.914 0.116 0.000 2.459 143 V HA 0.258 4.378 4.120 0.000 0.000 0.295 143 V C 0.156 176.387 176.094 0.228 0.000 1.029 143 V CA -0.295 62.068 62.300 0.105 0.000 0.874 143 V CB 1.520 33.312 31.823 -0.051 0.000 0.985 143 V HN 1.039 nan 8.190 nan 0.000 0.438 144 D N 3.483 123.997 120.400 0.191 0.000 3.750 144 D HA -0.259 4.382 4.640 0.000 0.000 0.149 144 D C 1.160 177.587 176.300 0.211 0.000 0.867 144 D CA 2.183 56.312 54.000 0.215 0.000 1.010 144 D CB -0.833 40.156 40.800 0.316 0.000 0.462 144 D HN 0.903 nan 8.370 nan 0.000 0.436 145 S N -1.173 114.656 115.700 0.214 0.000 2.741 145 S HA 0.297 4.767 4.470 0.000 0.000 0.247 145 S C -0.250 174.391 174.600 0.068 0.000 1.050 145 S CA -0.641 57.631 58.200 0.119 0.000 1.025 145 S CB -0.342 62.888 63.200 0.051 0.000 0.897 145 S HN 0.383 nan 8.310 nan 0.000 0.508 146 W N 3.110 124.430 121.300 0.033 0.000 2.253 146 W HA 0.274 4.934 4.660 -0.000 0.000 0.348 146 W C -2.361 174.174 176.519 0.028 0.000 1.267 146 W CA -0.965 56.397 57.345 0.029 0.000 1.298 146 W CB -0.468 29.009 29.460 0.028 0.000 1.181 146 W HN 0.147 nan 8.180 nan 0.000 0.585 147 P HA -0.043 nan 4.420 nan 0.000 0.264 147 P C -0.496 176.909 177.300 0.175 0.000 1.183 147 P CA -0.057 63.143 63.100 0.167 0.000 0.763 147 P CB 0.172 31.963 31.700 0.151 0.000 0.807 148 V N 5.018 125.003 119.914 0.119 0.000 2.673 148 V HA -0.043 4.077 4.120 0.000 0.000 0.303 148 V C 0.841 176.993 176.094 0.096 0.000 1.046 148 V CA 0.580 62.938 62.300 0.097 0.000 1.126 148 V CB -0.269 31.594 31.823 0.066 0.000 0.934 148 V HN 0.337 nan 8.190 nan 0.000 0.487 149 I N 4.746 125.365 120.570 0.082 0.000 2.359 149 I HA 0.407 4.577 4.170 0.000 0.000 0.294 149 I C 0.191 176.338 176.117 0.049 0.000 0.987 149 I CA 0.003 61.348 61.300 0.075 0.000 1.225 149 I CB 1.078 39.120 38.000 0.070 0.000 1.366 149 I HN 0.643 nan 8.210 nan 0.000 0.466 150 E N 6.019 126.257 120.200 0.064 0.000 2.218 150 E HA 0.461 4.811 4.350 0.000 0.000 0.263 150 E C -0.844 175.751 176.600 -0.008 0.000 0.879 150 E CA -0.911 55.496 56.400 0.012 0.000 0.762 150 E CB 2.460 32.276 29.700 0.194 0.000 1.166 150 E HN 0.388 nan 8.360 nan 0.000 0.415 151 R N 3.175 123.557 120.500 -0.198 0.000 2.343 151 R HA 0.347 4.687 4.340 0.000 0.000 0.320 151 R C -1.457 174.629 176.300 -0.356 0.000 0.956 151 R CA -0.548 55.482 56.100 -0.117 0.000 0.836 151 R CB 0.717 31.011 30.300 -0.011 0.000 1.151 151 R HN 0.478 nan 8.270 nan 0.000 0.450 152 Y N 4.358 124.680 120.300 0.037 0.000 2.364 152 Y HA 0.394 4.944 4.550 0.000 0.000 0.340 152 Y C -1.505 174.411 175.900 0.027 0.000 0.975 152 Y CA -2.125 55.993 58.100 0.030 0.000 1.089 152 Y CB 1.184 39.655 38.460 0.019 0.000 1.192 152 Y HN 0.517 nan 8.280 nan 0.000 0.454 153 P HA 0.582 nan 4.420 nan 0.000 0.278 153 P C -1.178 176.173 177.300 0.084 0.000 1.266 153 P CA -0.541 62.611 63.100 0.087 0.000 0.807 153 P CB 1.543 33.277 31.700 0.058 0.000 1.094 154 A N -0.363 122.488 122.820 0.053 0.000 2.320 154 A HA 0.726 5.046 4.320 0.000 0.000 0.334 154 A C 0.429 178.030 177.584 0.029 0.000 1.147 154 A CA 0.039 52.099 52.037 0.040 0.000 0.820 154 A CB 0.416 19.434 19.000 0.029 0.000 1.218 154 A HN 0.984 nan 8.150 nan 0.000 0.482 155 G N -0.939 107.876 108.800 0.025 0.000 2.855 155 G HA2 0.360 4.320 3.960 0.000 0.000 0.352 155 G HA3 0.360 4.320 3.960 0.000 0.000 0.352 155 G C 0.251 175.163 174.900 0.021 0.000 1.415 155 G CA 0.284 45.395 45.100 0.019 0.000 0.871 155 G HN 2.264 nan 8.290 nan 0.000 0.543 156 R N 0.290 120.800 120.500 0.017 0.000 2.504 156 R HA 0.462 4.802 4.340 0.000 0.000 0.291 156 R C 0.498 176.809 176.300 0.018 0.000 0.974 156 R CA 1.318 57.428 56.100 0.017 0.000 1.077 156 R CB -0.113 30.194 30.300 0.013 0.000 0.926 156 R HN 0.900 nan 8.270 nan 0.000 0.407 157 Q N 1.625 121.439 119.800 0.023 0.000 2.423 157 Q HA 0.485 4.825 4.340 0.000 0.000 0.278 157 Q C -0.243 175.773 176.000 0.027 0.000 1.097 157 Q CA -0.960 54.857 55.803 0.024 0.000 0.809 157 Q CB 1.950 30.709 28.738 0.034 0.000 1.391 157 Q HN 0.632 nan 8.270 nan 0.000 0.428 158 L N 0.062 121.301 121.223 0.026 0.000 2.476 158 L HA 0.257 4.597 4.340 0.000 0.000 0.264 158 L C 1.183 178.082 176.870 0.049 0.000 1.224 158 L CA 0.304 55.165 54.840 0.034 0.000 0.821 158 L CB 0.236 42.314 42.059 0.031 0.000 1.101 158 L HN 0.707 nan 8.230 nan 0.000 0.488 159 T N 0.308 114.894 114.554 0.054 0.000 3.073 159 T HA 0.390 4.740 4.350 0.000 0.000 0.264 159 T C 0.037 174.777 174.700 0.067 0.000 0.893 159 T CA -0.139 61.993 62.100 0.053 0.000 0.863 159 T CB 0.315 69.205 68.868 0.038 0.000 1.247 159 T HN 0.246 nan 8.240 nan 0.000 0.546 160 I N 2.042 122.661 120.570 0.082 0.000 2.436 160 I HA 0.418 4.588 4.170 0.000 0.000 0.289 160 I C -1.137 175.098 176.117 0.196 0.000 1.010 160 I CA -1.036 60.329 61.300 0.108 0.000 1.098 160 I CB 1.820 39.861 38.000 0.069 0.000 1.266 160 I HN 0.091 nan 8.210 nan 0.000 0.434 161 F N 6.896 126.856 119.950 0.015 0.000 2.423 161 F HA 0.367 4.894 4.527 -0.000 0.000 0.356 161 F C 0.032 175.828 175.800 -0.006 0.000 1.170 161 F CA -1.170 56.844 58.000 0.024 0.000 1.163 161 F CB -0.486 38.541 39.000 0.045 0.000 1.318 161 F HN 0.424 nan 8.300 nan 0.000 0.569 162 N N 2.488 121.344 118.700 0.260 0.000 2.529 162 N HA 0.158 4.898 4.740 0.000 0.000 0.278 162 N C 0.282 175.744 175.510 -0.080 0.000 1.146 162 N CA 0.137 53.209 53.050 0.038 0.000 0.980 162 N CB 0.904 39.429 38.487 0.064 0.000 1.124 162 N HN 0.519 nan 8.380 nan 0.000 0.458 163 S N 0.240 115.835 115.700 -0.175 0.000 3.608 163 S HA -0.223 4.247 4.470 0.000 0.000 0.382 163 S C -0.626 173.823 174.600 -0.252 0.000 0.945 163 S CA 0.147 58.237 58.200 -0.184 0.000 1.256 163 S CB -1.300 61.858 63.200 -0.071 0.000 0.913 163 S HN 0.554 nan 8.310 nan 0.000 0.518 164 Q N 0.731 120.227 119.800 -0.507 0.000 2.297 164 Q HA 0.515 4.855 4.340 0.000 0.000 0.267 164 Q C 1.056 176.859 176.000 -0.328 0.000 1.006 164 Q CA 0.466 55.922 55.803 -0.577 0.000 0.896 164 Q CB 1.072 29.206 28.738 -1.006 0.000 1.186 164 Q HN 0.581 nan 8.270 nan 0.000 0.392 165 A N 2.476 125.366 122.820 0.117 0.000 2.026 165 A HA 0.171 4.491 4.320 0.000 0.000 0.198 165 A C 0.472 178.335 177.584 0.464 0.000 1.390 165 A CA 0.688 52.900 52.037 0.291 0.000 0.915 165 A CB 0.748 19.828 19.000 0.134 0.000 0.974 165 A HN 0.698 nan 8.150 nan 0.000 0.477 166 T N -1.805 112.992 114.554 0.405 0.000 2.923 166 T HA 0.687 5.037 4.350 0.000 0.000 0.311 166 T C -1.013 173.812 174.700 0.208 0.000 1.183 166 T CA -0.391 61.843 62.100 0.224 0.000 1.020 166 T CB 1.347 70.273 68.868 0.097 0.000 1.165 166 T HN 0.179 nan 8.240 nan 0.000 0.482 167 I N 2.513 123.117 120.570 0.057 0.000 2.382 167 I HA 0.431 4.601 4.170 0.000 0.000 0.285 167 I C -0.597 175.508 176.117 -0.020 0.000 1.007 167 I CA -0.921 60.372 61.300 -0.012 0.000 1.142 167 I CB 1.241 39.169 38.000 -0.119 0.000 1.289 167 I HN 0.537 nan 8.210 nan 0.000 0.453 168 I N 7.249 127.808 120.570 -0.018 0.000 2.321 168 I HA 0.424 4.594 4.170 0.000 0.000 0.291 168 I C -0.326 175.761 176.117 -0.048 0.000 0.998 168 I CA -0.429 60.859 61.300 -0.021 0.000 1.227 168 I CB 1.492 39.487 38.000 -0.008 0.000 1.368 168 I HN 0.412 nan 8.210 nan 0.000 0.466 169 I N 5.215 125.764 120.570 -0.035 0.000 2.404 169 I HA 0.567 4.737 4.170 0.000 0.000 0.293 169 I C 0.869 176.955 176.117 -0.053 0.000 0.992 169 I CA 0.030 61.285 61.300 -0.074 0.000 1.149 169 I CB 1.760 39.748 38.000 -0.021 0.000 1.315 169 I HN 0.861 nan 8.210 nan 0.000 0.446 170 G N 3.401 112.047 108.800 -0.257 0.000 2.316 170 G HA2 -0.097 3.863 3.960 0.000 0.000 0.203 170 G HA3 -0.097 3.863 3.960 0.000 0.000 0.203 170 G C 1.016 175.876 174.900 -0.066 0.000 0.999 170 G CA -0.163 44.789 45.100 -0.246 0.000 0.649 170 G HN 1.466 nan 8.290 nan 0.000 0.489 171 G N 0.361 109.132 108.800 -0.048 0.000 2.205 171 G HA2 -0.346 3.614 3.960 0.000 0.000 0.261 171 G HA3 -0.346 3.614 3.960 0.000 0.000 0.261 171 G C 1.098 176.001 174.900 0.006 0.000 0.980 171 G CA 1.725 46.813 45.100 -0.021 0.000 0.632 171 G HN 1.266 nan 8.290 nan 0.000 0.533 172 K N 0.443 120.862 120.400 0.031 0.000 2.097 172 K HA -0.046 4.274 4.320 0.000 0.000 0.206 172 K C 2.142 178.750 176.600 0.014 0.000 1.049 172 K CA 1.811 58.120 56.287 0.037 0.000 0.933 172 K CB -0.185 32.353 32.500 0.064 0.000 0.717 172 K HN 0.558 nan 8.250 nan 0.000 0.442 173 E N -0.081 120.122 120.200 0.005 0.000 2.107 173 E HA -0.157 4.193 4.350 0.000 0.000 0.191 173 E C 1.761 178.347 176.600 -0.023 0.000 0.982 173 E CA 0.895 57.291 56.400 -0.008 0.000 0.809 173 E CB 0.205 29.900 29.700 -0.008 0.000 0.756 173 E HN 0.300 nan 8.360 nan 0.000 0.459 174 Q N -0.662 119.120 119.800 -0.031 0.000 2.541 174 Q HA 0.040 4.380 4.340 0.000 0.000 0.215 174 Q C 0.944 176.919 176.000 -0.043 0.000 0.977 174 Q CA 0.835 56.608 55.803 -0.050 0.000 0.934 174 Q CB 0.183 28.884 28.738 -0.061 0.000 0.988 174 Q HN 0.383 nan 8.270 nan 0.000 0.521 175 G N 0.394 109.178 108.800 -0.026 0.000 2.176 175 G HA2 -0.323 3.637 3.960 0.000 0.000 0.252 175 G HA3 -0.323 3.637 3.960 0.000 0.000 0.252 175 G C -0.116 174.773 174.900 -0.018 0.000 1.024 175 G CA 0.142 45.230 45.100 -0.020 0.000 0.755 175 G HN 0.390 nan 8.290 nan 0.000 0.507 176 Q N -0.035 119.757 119.800 -0.013 0.000 3.230 176 Q HA 0.193 4.533 4.340 0.000 0.000 0.303 176 Q C -2.660 173.350 176.000 0.016 0.000 0.884 176 Q CA -1.648 54.152 55.803 -0.005 0.000 0.859 176 Q CB 2.346 31.073 28.738 -0.018 0.000 1.432 176 Q HN 0.349 nan 8.270 nan 0.000 0.403 177 P HA -0.095 nan 4.420 nan 0.000 0.263 177 P C -0.421 176.915 177.300 0.060 0.000 1.195 177 P CA 0.124 63.254 63.100 0.050 0.000 0.762 177 P CB 0.281 32.010 31.700 0.048 0.000 0.799 178 F N 3.949 123.836 119.950 -0.106 0.000 2.471 178 F HA 0.146 4.673 4.527 0.000 0.000 0.353 178 F C 0.423 176.206 175.800 -0.029 0.000 1.113 178 F CA 0.482 58.394 58.000 -0.147 0.000 1.262 178 F CB 0.708 39.486 39.000 -0.369 0.000 1.146 178 F HN 0.284 nan 8.300 nan 0.000 0.578 179 Q N 4.272 123.506 119.800 -0.943 0.000 2.337 179 Q HA 0.615 4.955 4.340 0.000 0.000 0.270 179 Q C -0.144 175.257 176.000 -0.999 0.000 1.043 179 Q CA -0.493 54.931 55.803 -0.632 0.000 0.794 179 Q CB 2.086 30.653 28.738 -0.285 0.000 1.281 179 Q HN 1.086 nan 8.270 nan 0.000 0.446 180 G N 1.742 110.304 108.800 -0.396 0.000 2.250 180 G HA2 -0.094 3.866 3.960 0.000 0.000 0.252 180 G HA3 -0.094 3.866 3.960 0.000 0.000 0.252 180 G C -1.610 173.576 174.900 0.477 0.000 1.325 180 G CA -0.889 44.179 45.100 -0.054 0.000 1.091 180 G HN 0.447 nan 8.290 nan 0.000 0.476 181 Q N -0.333 119.853 119.800 0.642 0.000 2.356 181 Q HA 0.718 5.058 4.340 0.000 0.000 0.270 181 Q C -0.858 175.492 176.000 0.584 0.000 1.058 181 Q CA -0.630 55.529 55.803 0.593 0.000 0.802 181 Q CB 2.710 31.667 28.738 0.364 0.000 1.303 181 Q HN 0.496 nan 8.270 nan 0.000 0.444 182 L N 1.596 123.130 121.223 0.519 0.000 2.346 182 L HA 0.704 5.044 4.340 0.000 0.000 0.274 182 L C -0.364 176.713 176.870 0.345 0.000 1.007 182 L CA -0.572 54.466 54.840 0.330 0.000 0.818 182 L CB 1.965 44.129 42.059 0.175 0.000 1.284 182 L HN 0.761 nan 8.230 nan 0.000 0.424 183 S N -0.381 115.499 115.700 0.300 0.000 2.579 183 S HA 0.705 5.175 4.470 0.000 0.000 0.272 183 S C 0.250 174.997 174.600 0.245 0.000 1.141 183 S CA -0.146 58.216 58.200 0.270 0.000 0.843 183 S CB 1.822 65.171 63.200 0.247 0.000 1.122 183 S HN 1.114 nan 8.310 nan 0.000 0.468 184 G N 0.102 109.028 108.800 0.210 0.000 2.225 184 G HA2 -0.208 3.752 3.960 0.000 0.000 0.267 184 G HA3 -0.208 3.752 3.960 0.000 0.000 0.267 184 G C -0.132 174.892 174.900 0.207 0.000 1.024 184 G CA 0.238 45.456 45.100 0.197 0.000 0.784 184 G HN 1.398 nan 8.290 nan 0.000 0.507 185 L N 0.569 121.905 121.223 0.189 0.000 2.534 185 L HA 0.574 4.914 4.340 0.000 0.000 0.271 185 L C -0.002 176.996 176.870 0.214 0.000 1.178 185 L CA -0.813 54.132 54.840 0.176 0.000 0.907 185 L CB -0.001 42.124 42.059 0.111 0.000 1.164 185 L HN 0.275 nan 8.230 nan 0.000 0.482 186 Y N 5.968 126.336 120.300 0.113 0.000 2.350 186 Y HA 0.475 5.025 4.550 -0.000 0.000 0.338 186 Y C -1.684 174.326 175.900 0.184 0.000 0.961 186 Y CA -0.808 57.358 58.100 0.110 0.000 1.100 186 Y CB 1.205 39.716 38.460 0.086 0.000 1.179 186 Y HN 0.630 nan 8.280 nan 0.000 0.454 187 Y N 6.661 126.747 120.300 -0.357 0.000 2.332 187 Y HA 0.311 4.861 4.550 0.000 0.000 0.325 187 Y C -0.449 175.273 175.900 -0.297 0.000 1.054 187 Y CA -1.586 56.418 58.100 -0.159 0.000 1.119 187 Y CB 0.693 39.136 38.460 -0.028 0.000 1.168 187 Y HN 0.822 nan 8.280 nan 0.000 0.439 188 N N 4.551 122.795 118.700 -0.761 0.000 2.702 188 N HA -0.229 4.511 4.740 0.000 0.000 0.261 188 N C 1.130 176.360 175.510 -0.468 0.000 0.965 188 N CA 1.941 54.670 53.050 -0.534 0.000 0.795 188 N CB -1.008 37.130 38.487 -0.582 0.000 0.909 188 N HN 1.385 nan 8.380 nan 0.000 0.546 189 G N -1.907 106.396 108.800 -0.828 0.000 2.225 189 G HA2 -0.316 3.644 3.960 0.000 0.000 0.254 189 G HA3 -0.316 3.644 3.960 0.000 0.000 0.254 189 G C 0.038 174.660 174.900 -0.464 0.000 0.988 189 G CA 0.305 45.093 45.100 -0.519 0.000 0.625 189 G HN 0.426 nan 8.290 nan 0.000 0.527 190 L N 0.990 121.922 121.223 -0.485 0.000 2.276 190 L HA 0.390 4.730 4.340 0.000 0.000 0.286 190 L C 0.521 177.219 176.870 -0.288 0.000 1.061 190 L CA -0.435 54.214 54.840 -0.317 0.000 0.807 190 L CB 1.207 43.086 42.059 -0.300 0.000 1.177 190 L HN 0.026 nan 8.230 nan 0.000 0.429 191 K N 3.232 123.544 120.400 -0.148 0.000 2.180 191 K HA 0.142 4.462 4.320 0.000 0.000 0.250 191 K C 0.963 177.534 176.600 -0.049 0.000 1.135 191 K CA -0.311 55.957 56.287 -0.031 0.000 1.037 191 K CB 0.993 33.522 32.500 0.048 0.000 1.624 191 K HN 0.470 nan 8.250 nan 0.000 0.382 192 V N 2.215 122.081 119.914 -0.081 0.000 2.287 192 V HA -0.293 3.827 4.120 0.000 0.000 0.248 192 V C 2.083 178.159 176.094 -0.028 0.000 1.053 192 V CA 1.646 63.869 62.300 -0.129 0.000 1.027 192 V CB -0.476 31.251 31.823 -0.160 0.000 0.646 192 V HN 0.689 nan 8.190 nan 0.000 0.447 193 L N -0.006 121.253 121.223 0.060 0.000 2.056 193 L HA -0.156 4.184 4.340 0.000 0.000 0.207 193 L C 2.497 179.492 176.870 0.210 0.000 1.078 193 L CA 1.519 56.464 54.840 0.176 0.000 0.749 193 L CB -0.823 41.403 42.059 0.278 0.000 0.901 193 L HN 0.369 nan 8.230 nan 0.000 0.433 194 N N 0.195 118.972 118.700 0.127 0.000 2.094 194 N HA -0.204 4.536 4.740 0.000 0.000 0.191 194 N C 1.860 177.418 175.510 0.080 0.000 1.023 194 N CA 1.596 54.704 53.050 0.096 0.000 0.857 194 N CB -0.248 38.276 38.487 0.062 0.000 1.013 194 N HN 0.296 nan 8.380 nan 0.000 0.426 195 M N -0.252 119.373 119.600 0.040 0.000 2.175 195 M HA 0.001 4.481 4.480 0.000 0.000 0.264 195 M C 2.119 178.451 176.300 0.053 0.000 1.063 195 M CA 1.211 56.525 55.300 0.022 0.000 1.119 195 M CB -0.233 32.342 32.600 -0.042 0.000 1.377 195 M HN 0.147 nan 8.290 nan 0.000 0.415 196 A N 0.462 123.321 122.820 0.064 0.000 1.972 196 A HA 0.004 4.324 4.320 0.000 0.000 0.219 196 A C 2.142 179.827 177.584 0.167 0.000 1.169 196 A CA 1.815 53.893 52.037 0.068 0.000 0.635 196 A CB -0.676 18.292 19.000 -0.053 0.000 0.810 196 A HN 0.508 nan 8.150 nan 0.000 0.446 197 A N -1.004 121.940 122.820 0.207 0.000 2.307 197 A HA 0.293 4.613 4.320 0.000 0.000 0.218 197 A C 0.843 178.478 177.584 0.085 0.000 1.228 197 A CA 0.280 52.418 52.037 0.169 0.000 0.857 197 A CB -0.098 18.977 19.000 0.125 0.000 0.897 197 A HN 0.519 nan 8.150 nan 0.000 0.495 198 E N -0.294 119.949 120.200 0.072 0.000 2.995 198 E HA 0.095 4.445 4.350 0.000 0.000 0.203 198 E C -0.343 176.281 176.600 0.041 0.000 0.980 198 E CA -0.551 55.877 56.400 0.047 0.000 1.172 198 E CB 0.012 29.735 29.700 0.039 0.000 1.088 198 E HN 0.400 nan 8.360 nan 0.000 0.463 199 N N 2.555 121.282 118.700 0.046 0.000 2.727 199 N HA -0.194 4.546 4.740 0.000 0.000 0.249 199 N C -0.884 174.643 175.510 0.030 0.000 1.048 199 N CA 0.599 53.670 53.050 0.035 0.000 0.714 199 N CB -0.732 37.771 38.487 0.026 0.000 0.959 199 N HN 0.377 nan 8.380 nan 0.000 0.544 200 D N -0.425 119.997 120.400 0.037 0.000 2.458 200 D HA 0.192 4.832 4.640 0.000 0.000 0.243 200 D C 1.256 177.569 176.300 0.021 0.000 1.146 200 D CA 0.772 54.796 54.000 0.041 0.000 0.877 200 D CB 0.901 41.743 40.800 0.070 0.000 1.176 200 D HN 0.455 nan 8.370 nan 0.000 0.461 201 A N 4.625 127.451 122.820 0.010 0.000 2.067 201 A HA -0.159 4.161 4.320 0.000 0.000 0.219 201 A C 1.441 178.995 177.584 -0.051 0.000 1.158 201 A CA 0.840 52.868 52.037 -0.014 0.000 0.661 201 A CB -0.025 18.968 19.000 -0.011 0.000 0.801 201 A HN 0.599 nan 8.150 nan 0.000 0.452 202 N N -0.121 118.534 118.700 -0.075 0.000 2.268 202 N HA 0.200 4.940 4.740 0.000 0.000 0.204 202 N C -0.399 174.977 175.510 -0.224 0.000 1.124 202 N CA 0.276 53.194 53.050 -0.219 0.000 0.838 202 N CB 0.526 38.766 38.487 -0.411 0.000 0.994 202 N HN 0.342 nan 8.380 nan 0.000 0.489 203 I N 0.888 121.417 120.570 -0.069 0.000 2.404 203 I HA 0.451 4.621 4.170 0.000 0.000 0.293 203 I C -0.263 175.827 176.117 -0.045 0.000 0.992 203 I CA -0.774 60.508 61.300 -0.031 0.000 1.149 203 I CB 1.784 39.799 38.000 0.024 0.000 1.315 203 I HN -0.161 nan 8.210 nan 0.000 0.446 204 A N 7.742 130.532 122.820 -0.050 0.000 2.355 204 A HA 0.847 5.167 4.320 0.000 0.000 0.317 204 A C -0.773 176.785 177.584 -0.044 0.000 1.094 204 A CA -0.511 51.501 52.037 -0.041 0.000 0.764 204 A CB 1.239 20.214 19.000 -0.040 0.000 1.230 204 A HN 0.633 nan 8.150 nan 0.000 0.448 205 I N 2.887 123.433 120.570 -0.040 0.000 2.436 205 I HA 0.572 4.742 4.170 0.000 0.000 0.289 205 I C -0.409 175.691 176.117 -0.029 0.000 1.010 205 I CA -0.959 60.309 61.300 -0.053 0.000 1.098 205 I CB 1.892 39.851 38.000 -0.070 0.000 1.266 205 I HN 0.555 nan 8.210 nan 0.000 0.434 206 V N 2.282 122.185 119.914 -0.018 0.000 3.078 206 V HA 1.049 5.169 4.120 0.000 0.000 0.311 206 V C 0.250 176.347 176.094 0.006 0.000 1.138 206 V CA 0.043 62.341 62.300 -0.003 0.000 1.007 206 V CB 1.091 32.917 31.823 0.004 0.000 1.045 206 V HN 1.098 nan 8.190 nan 0.000 0.432 207 G N 2.178 110.983 108.800 0.009 0.000 2.562 207 G HA2 -0.296 3.664 3.960 0.000 0.000 0.250 207 G HA3 -0.296 3.664 3.960 0.000 0.000 0.250 207 G C -0.058 174.846 174.900 0.007 0.000 1.269 207 G CA 0.509 45.621 45.100 0.019 0.000 0.919 207 G HN 1.568 nan 8.290 nan 0.000 0.574 208 N N 0.204 118.917 118.700 0.021 0.000 3.229 208 N HA 0.466 5.206 4.740 0.000 0.000 0.275 208 N C -0.425 175.059 175.510 -0.044 0.000 1.225 208 N CA -0.294 52.760 53.050 0.006 0.000 1.119 208 N CB 0.123 38.629 38.487 0.032 0.000 1.392 208 N HN 0.591 nan 8.380 nan 0.000 0.520 209 V N 1.787 121.630 119.914 -0.118 0.000 2.735 209 V HA 0.618 4.738 4.120 0.000 0.000 0.310 209 V C -0.311 175.731 176.094 -0.088 0.000 1.061 209 V CA -1.022 61.104 62.300 -0.290 0.000 0.913 209 V CB 1.820 33.370 31.823 -0.455 0.000 1.005 209 V HN 0.478 nan 8.190 nan 0.000 0.428 210 R N 2.792 123.279 120.500 -0.021 0.000 2.626 210 R HA 0.701 5.041 4.340 0.000 0.000 0.274 210 R C -1.746 174.530 176.300 -0.040 0.000 1.031 210 R CA -0.951 55.173 56.100 0.040 0.000 0.898 210 R CB 1.920 32.214 30.300 -0.010 0.000 1.222 210 R HN 0.541 nan 8.270 nan 0.000 0.455 211 L N 1.990 123.098 121.223 -0.190 0.000 2.453 211 L HA 0.292 4.632 4.340 0.000 0.000 0.272 211 L C -0.861 175.824 176.870 -0.308 0.000 1.182 211 L CA 0.140 54.626 54.840 -0.590 0.000 0.858 211 L CB 1.326 43.138 42.059 -0.412 0.000 1.120 211 L HN 0.528 nan 8.230 nan 0.000 0.474 212 V N 4.254 123.984 119.914 -0.307 0.000 2.656 212 V HA 0.527 4.647 4.120 0.000 0.000 0.307 212 V C 0.520 176.542 176.094 -0.119 0.000 1.051 212 V CA -0.655 61.556 62.300 -0.148 0.000 0.893 212 V CB 1.540 33.314 31.823 -0.082 0.000 0.999 212 V HN 0.995 nan 8.190 nan 0.000 0.426 213 G N 3.379 112.132 108.800 -0.078 0.000 2.487 213 G HA2 0.390 4.350 3.960 0.000 0.000 0.265 213 G HA3 0.390 4.350 3.960 0.000 0.000 0.265 213 G C -0.038 174.834 174.900 -0.048 0.000 0.661 213 G CA 1.434 46.500 45.100 -0.056 0.000 1.031 213 G HN 1.505 nan 8.290 nan 0.000 0.296 214 E N 0.000 120.173 120.200 -0.044 0.000 2.725 214 E HA 0.000 4.350 4.350 0.000 0.000 0.291 214 E CA 0.000 56.380 56.400 -0.034 0.000 0.976 214 E CB 0.000 nan 29.700 nan 0.000 0.812 214 E HN 0.000 nan 8.360 nan 0.000 0.440