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 1g82_1_B DATA FIRST_RESID 51 DATA SEQUENCE VTDLDHLKGI LRRRQLYCRT GFHLEIFPNG TIQGTRKDHS RFGILEFISI DATA SEQUENCE AVGLVSIRGV DSGLYLGMNE KGELYGSEKL TQECVFREQF EENWYNTYSS DATA SEQUENCE NLYKHVDTGR RYYVALNKDG TPREGTRTKR HQKFTHFLPR PVDPDKVPEL DATA SEQUENCE YKDILSQ 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 51 V HA 0.000 nan 4.120 nan 0.000 0.244 51 V C 0.000 176.114 176.094 0.033 0.000 1.182 51 V CA 0.000 62.315 62.300 0.024 0.000 1.235 51 V CB 0.000 31.836 31.823 0.021 0.000 1.184 52 T N 5.269 119.854 114.554 0.052 0.000 2.656 52 T HA -0.041 4.310 4.350 0.000 0.000 0.258 52 T C 0.202 174.953 174.700 0.086 0.000 1.020 52 T CA 1.370 63.523 62.100 0.088 0.000 1.191 52 T CB -0.325 68.634 68.868 0.152 0.000 1.004 52 T HN 0.992 nan 8.240 nan 0.000 0.498 53 D N 1.892 122.336 120.400 0.073 0.000 2.694 53 D HA -0.117 4.523 4.640 0.000 0.000 0.223 53 D C 1.056 177.412 176.300 0.093 0.000 1.158 53 D CA -0.061 53.981 54.000 0.069 0.000 0.859 53 D CB 0.394 41.228 40.800 0.056 0.000 1.210 53 D HN 0.383 nan 8.370 nan 0.000 0.506 54 L N 2.684 123.944 121.223 0.062 0.000 2.027 54 L HA -0.109 4.231 4.340 0.000 0.000 0.206 54 L C 1.496 178.399 176.870 0.055 0.000 1.074 54 L CA 1.739 56.608 54.840 0.048 0.000 0.745 54 L CB -0.439 41.640 42.059 0.033 0.000 0.898 54 L HN 0.470 nan 8.230 nan 0.000 0.433 55 D N -1.694 118.746 120.400 0.067 0.000 2.309 55 D HA -0.215 4.425 4.640 0.000 0.000 0.212 55 D C 1.824 178.184 176.300 0.100 0.000 0.968 55 D CA 1.239 55.281 54.000 0.071 0.000 0.882 55 D CB -0.145 40.696 40.800 0.069 0.000 0.918 55 D HN 0.574 nan 8.370 nan 0.000 0.503 56 H N 0.491 119.569 119.070 0.014 0.000 2.372 56 H HA 0.094 4.650 4.556 0.000 0.000 0.301 56 H C 2.087 177.421 175.328 0.010 0.000 1.065 56 H CA 0.866 56.921 56.048 0.011 0.000 1.364 56 H CB -0.245 29.522 29.762 0.008 0.000 1.406 56 H HN 0.011 nan 8.280 nan 0.000 0.521 57 L N 0.280 121.466 121.223 -0.061 0.000 1.988 57 L HA -0.143 4.197 4.340 0.000 0.000 0.207 57 L C 2.550 179.369 176.870 -0.085 0.000 1.071 57 L CA 1.608 56.383 54.840 -0.107 0.000 0.744 57 L CB -0.444 41.598 42.059 -0.028 0.000 0.893 57 L HN 0.172 nan 8.230 nan 0.000 0.433 58 K N 0.113 120.495 120.400 -0.030 0.000 2.127 58 K HA -0.194 4.126 4.320 0.000 0.000 0.208 58 K C 2.083 178.670 176.600 -0.021 0.000 1.047 58 K CA 1.443 57.720 56.287 -0.016 0.000 0.927 58 K CB -0.583 31.922 32.500 0.009 0.000 0.716 58 K HN 0.484 nan 8.250 nan 0.000 0.450 59 G N 1.448 110.231 108.800 -0.028 0.000 2.433 59 G HA2 -0.234 3.726 3.960 0.000 0.000 0.216 59 G HA3 -0.234 3.726 3.960 0.000 0.000 0.216 59 G C 1.497 176.360 174.900 -0.062 0.000 1.186 59 G CA 0.738 45.827 45.100 -0.020 0.000 0.779 59 G HN 0.161 nan 8.290 nan 0.000 0.543 60 I N 0.666 121.146 120.570 -0.149 0.000 2.208 60 I HA -0.132 4.038 4.170 0.000 0.000 0.245 60 I C 2.433 178.500 176.117 -0.083 0.000 1.097 60 I CA 0.730 61.943 61.300 -0.145 0.000 1.363 60 I CB -0.206 37.658 38.000 -0.227 0.000 1.051 60 I HN 0.112 nan 8.210 nan 0.000 0.413 61 L N 0.331 121.512 121.223 -0.070 0.000 2.549 61 L HA -0.099 4.241 4.340 0.000 0.000 0.229 61 L C 1.969 178.816 176.870 -0.039 0.000 1.158 61 L CA 0.783 55.593 54.840 -0.050 0.000 0.842 61 L CB -0.491 41.543 42.059 -0.041 0.000 0.952 61 L HN 0.232 nan 8.230 nan 0.000 0.452 62 R N -0.244 120.243 120.500 -0.022 0.000 2.432 62 R HA 0.174 4.514 4.340 0.000 0.000 0.260 62 R C 0.194 176.503 176.300 0.016 0.000 0.935 62 R CA -0.268 55.834 56.100 0.003 0.000 1.080 62 R CB 0.346 30.678 30.300 0.054 0.000 1.155 62 R HN 0.293 nan 8.270 nan 0.000 0.531 63 R N 1.460 121.953 120.500 -0.011 0.000 2.537 63 R HA 0.150 4.490 4.340 0.000 0.000 0.280 63 R C -0.105 176.169 176.300 -0.043 0.000 1.058 63 R CA 0.226 56.320 56.100 -0.010 0.000 1.057 63 R CB 0.415 30.693 30.300 -0.037 0.000 0.973 63 R HN -0.216 nan 8.270 nan 0.000 0.438 64 R N 0.936 121.419 120.500 -0.028 0.000 2.781 64 R HA 0.306 4.646 4.340 0.000 0.000 0.269 64 R C -0.988 175.269 176.300 -0.072 0.000 1.025 64 R CA -0.945 55.102 56.100 -0.087 0.000 0.914 64 R CB 1.304 31.490 30.300 -0.190 0.000 1.236 64 R HN 0.558 nan 8.270 nan 0.000 0.465 65 Q N 0.274 120.001 119.800 -0.121 0.000 2.297 65 Q HA 0.646 4.986 4.340 0.000 0.000 0.268 65 Q C -1.024 175.012 176.000 0.060 0.000 1.045 65 Q CA -1.176 54.550 55.803 -0.128 0.000 0.861 65 Q CB 2.458 30.941 28.738 -0.426 0.000 1.344 65 Q HN 0.198 nan 8.270 nan 0.000 0.452 66 L N 2.113 123.472 121.223 0.226 0.000 2.377 66 L HA 0.362 4.702 4.340 0.000 0.000 0.270 66 L C -1.935 175.315 176.870 0.634 0.000 0.991 66 L CA -0.482 54.593 54.840 0.392 0.000 0.851 66 L CB 1.008 43.253 42.059 0.310 0.000 1.218 66 L HN 0.573 nan 8.230 nan 0.000 0.420 67 Y N 5.172 125.750 120.300 0.464 0.000 2.331 67 Y HA 0.433 4.984 4.550 0.000 0.000 0.338 67 Y C -0.089 175.948 175.900 0.228 0.000 0.976 67 Y CA -0.485 57.820 58.100 0.342 0.000 1.137 67 Y CB 1.118 39.721 38.460 0.237 0.000 1.172 67 Y HN 0.763 nan 8.280 nan 0.000 0.478 68 C N 7.409 126.496 119.300 -0.355 0.000 2.593 68 C HA 0.240 4.701 4.460 0.000 0.000 0.409 68 C C 1.964 176.510 174.990 -0.739 0.000 1.304 68 C CA -0.407 58.173 59.018 -0.730 0.000 2.007 68 C CB 0.009 27.375 27.740 -0.624 0.000 2.614 68 C HN 1.141 nan 8.230 nan 0.000 0.585 69 R N 2.295 122.544 120.500 -0.418 0.000 2.211 69 R HA -0.111 4.229 4.340 0.000 0.000 0.240 69 R C 1.801 177.887 176.300 -0.356 0.000 1.144 69 R CA 2.335 58.221 56.100 -0.357 0.000 0.992 69 R CB -0.615 29.421 30.300 -0.439 0.000 0.869 69 R HN 0.904 nan 8.270 nan 0.000 0.462 70 T N -2.875 111.489 114.554 -0.317 0.000 3.434 70 T HA 0.224 4.574 4.350 0.000 0.000 0.249 70 T C 0.990 175.450 174.700 -0.401 0.000 1.050 70 T CA 0.170 62.165 62.100 -0.176 0.000 0.952 70 T CB -0.393 68.522 68.868 0.078 0.000 1.046 70 T HN 0.409 nan 8.240 nan 0.000 0.590 71 G N 0.861 109.271 108.800 -0.651 0.000 2.249 71 G HA2 -0.212 3.748 3.960 0.000 0.000 0.273 71 G HA3 -0.212 3.748 3.960 0.000 0.000 0.273 71 G C -0.276 174.036 174.900 -0.980 0.000 1.036 71 G CA -0.055 44.578 45.100 -0.778 0.000 0.824 71 G HN 0.596 nan 8.290 nan 0.000 0.504 72 F N -0.798 118.874 119.950 -0.463 0.000 2.551 72 F HA 0.561 5.089 4.527 0.000 0.000 0.316 72 F C 0.488 176.219 175.800 -0.115 0.000 1.089 72 F CA -1.123 56.766 58.000 -0.186 0.000 0.915 72 F CB 1.531 40.497 39.000 -0.056 0.000 1.186 72 F HN 0.107 nan 8.300 nan 0.000 0.456 73 H N 2.580 121.871 119.070 0.369 0.000 2.604 73 H HA 0.357 4.913 4.556 0.000 0.000 0.306 73 H C -0.420 175.078 175.328 0.284 0.000 1.075 73 H CA -0.933 55.308 56.048 0.323 0.000 1.357 73 H CB 1.317 31.234 29.762 0.258 0.000 1.426 73 H HN 0.479 nan 8.280 nan 0.000 0.470 74 L N 3.450 124.914 121.223 0.403 0.000 2.540 74 L HA 0.008 4.348 4.340 0.000 0.000 0.276 74 L C -0.198 176.784 176.870 0.186 0.000 1.212 74 L CA 0.723 55.725 54.840 0.271 0.000 0.893 74 L CB 0.121 42.288 42.059 0.181 0.000 1.138 74 L HN 0.680 nan 8.230 nan 0.000 0.491 75 E N 5.282 125.584 120.200 0.171 0.000 2.277 75 E HA 0.507 4.857 4.350 0.000 0.000 0.266 75 E C -1.172 175.485 176.600 0.095 0.000 0.901 75 E CA -0.848 55.624 56.400 0.119 0.000 0.782 75 E CB 2.096 31.890 29.700 0.156 0.000 1.228 75 E HN 0.408 nan 8.360 nan 0.000 0.424 76 I N 3.016 123.590 120.570 0.006 0.000 2.448 76 I HA 0.297 4.467 4.170 0.000 0.000 0.281 76 I C -0.766 175.301 176.117 -0.083 0.000 1.027 76 I CA -0.431 60.880 61.300 0.019 0.000 1.111 76 I CB -0.010 37.981 38.000 -0.014 0.000 1.236 76 I HN 0.427 nan 8.210 nan 0.000 0.452 77 F N 7.484 127.356 119.950 -0.130 0.000 2.377 77 F HA 0.393 4.920 4.527 0.000 0.000 0.328 77 F C -1.012 174.661 175.800 -0.211 0.000 1.094 77 F CA -1.538 56.237 58.000 -0.375 0.000 1.093 77 F CB 0.687 39.453 39.000 -0.390 0.000 1.214 77 F HN 0.312 nan 8.300 nan 0.000 0.518 78 P HA -0.127 nan 4.420 nan 0.000 0.226 78 P C 0.355 177.677 177.300 0.036 0.000 1.153 78 P CA 1.183 64.294 63.100 0.019 0.000 0.777 78 P CB 0.131 31.848 31.700 0.028 0.000 0.794 79 N N 0.224 118.942 118.700 0.031 0.000 2.626 79 N HA -0.027 4.713 4.740 0.000 0.000 0.193 79 N C 1.518 177.047 175.510 0.032 0.000 1.213 79 N CA 1.228 54.282 53.050 0.007 0.000 0.914 79 N CB -0.764 37.688 38.487 -0.059 0.000 0.994 79 N HN 0.222 nan 8.380 nan 0.000 0.447 80 G N 0.467 109.309 108.800 0.071 0.000 2.175 80 G HA2 -0.307 3.653 3.960 0.000 0.000 0.265 80 G HA3 -0.307 3.653 3.960 0.000 0.000 0.265 80 G C 0.256 175.223 174.900 0.112 0.000 0.979 80 G CA 0.950 46.114 45.100 0.106 0.000 0.663 80 G HN 0.392 nan 8.290 nan 0.000 0.533 81 T N 1.066 115.671 114.554 0.084 0.000 2.904 81 T HA 0.657 5.007 4.350 0.000 0.000 0.290 81 T C 0.272 175.061 174.700 0.148 0.000 1.018 81 T CA -0.192 61.940 62.100 0.053 0.000 1.075 81 T CB 2.015 70.810 68.868 -0.121 0.000 0.986 81 T HN 0.200 nan 8.240 nan 0.000 0.523 82 I N 2.763 123.400 120.570 0.112 0.000 2.498 82 I HA 0.456 4.626 4.170 0.000 0.000 0.290 82 I C 0.019 176.203 176.117 0.112 0.000 1.032 82 I CA -0.714 60.669 61.300 0.138 0.000 1.073 82 I CB 1.537 39.595 38.000 0.096 0.000 1.251 82 I HN 0.904 nan 8.210 nan 0.000 0.426 83 Q N 4.383 124.285 119.800 0.170 0.000 2.833 83 Q HA 0.861 5.201 4.340 0.000 0.000 0.340 83 Q C -1.018 175.072 176.000 0.150 0.000 0.800 83 Q CA -1.193 54.676 55.803 0.111 0.000 0.821 83 Q CB 2.131 30.918 28.738 0.082 0.000 1.340 83 Q HN 0.658 nan 8.270 nan 0.000 0.515 84 G N -0.057 108.790 108.800 0.078 0.000 2.746 84 G HA2 0.624 4.584 3.960 0.000 0.000 0.297 84 G HA3 0.624 4.584 3.960 0.000 0.000 0.297 84 G C -1.084 173.966 174.900 0.250 0.000 1.426 84 G CA -0.028 45.169 45.100 0.162 0.000 0.989 84 G HN 0.832 nan 8.290 nan 0.000 0.520 85 T N -1.678 113.141 114.554 0.441 0.000 2.887 85 T HA 0.529 4.879 4.350 0.000 0.000 0.292 85 T C 0.667 175.622 174.700 0.425 0.000 1.087 85 T CA -0.889 61.507 62.100 0.493 0.000 1.009 85 T CB 2.386 71.457 68.868 0.339 0.000 1.203 85 T HN 0.372 nan 8.240 nan 0.000 0.518 86 R N -0.058 120.605 120.500 0.271 0.000 2.300 86 R HA 0.145 4.485 4.340 0.000 0.000 0.199 86 R C 0.130 176.540 176.300 0.183 0.000 0.920 86 R CA 0.009 56.164 56.100 0.092 0.000 1.046 86 R CB 0.091 30.383 30.300 -0.014 0.000 0.984 86 R HN 0.553 nan 8.270 nan 0.000 0.493 87 K N 2.037 122.577 120.400 0.233 0.000 2.436 87 K HA -0.035 4.286 4.320 0.000 0.000 0.282 87 K C -0.469 176.319 176.600 0.313 0.000 1.044 87 K CA 0.202 56.624 56.287 0.224 0.000 1.028 87 K CB 0.407 33.026 32.500 0.198 0.000 0.919 87 K HN -0.069 nan 8.250 nan 0.000 0.474 88 D N 0.860 121.421 120.400 0.267 0.000 2.177 88 D HA 0.131 4.771 4.640 0.000 0.000 0.247 88 D C -0.517 175.905 176.300 0.203 0.000 1.063 88 D CA -0.275 53.868 54.000 0.239 0.000 0.867 88 D CB 0.487 41.448 40.800 0.268 0.000 1.168 88 D HN 0.612 nan 8.370 nan 0.000 0.445 89 H N 0.650 119.670 119.070 -0.083 0.000 2.862 89 H HA -0.163 4.393 4.556 0.000 0.000 0.290 89 H C -0.409 174.882 175.328 -0.062 0.000 1.211 89 H CA 0.828 56.829 56.048 -0.079 0.000 1.140 89 H CB -1.963 27.764 29.762 -0.060 0.000 1.341 89 H HN 0.268 nan 8.280 nan 0.000 0.392 90 S N -0.079 115.631 115.700 0.017 0.000 2.549 90 S HA 0.082 4.552 4.470 0.000 0.000 0.286 90 S C 1.591 176.094 174.600 -0.162 0.000 1.314 90 S CA -0.173 58.016 58.200 -0.018 0.000 1.062 90 S CB 1.453 64.680 63.200 0.044 0.000 0.865 90 S HN 0.433 nan 8.310 nan 0.000 0.498 91 R N 0.901 121.219 120.500 -0.302 0.000 2.162 91 R HA -0.212 4.128 4.340 0.000 0.000 0.245 91 R C 0.796 176.657 176.300 -0.731 0.000 1.129 91 R CA 2.116 57.837 56.100 -0.633 0.000 0.940 91 R CB -0.547 29.116 30.300 -1.062 0.000 0.875 91 R HN 0.703 nan 8.270 nan 0.000 0.437 92 F N -0.982 118.828 119.950 -0.233 0.000 2.660 92 F HA 0.270 4.797 4.527 0.000 0.000 0.302 92 F C 1.842 177.510 175.800 -0.220 0.000 1.103 92 F CA 0.127 57.934 58.000 -0.321 0.000 1.340 92 F CB 0.373 38.944 39.000 -0.716 0.000 1.048 92 F HN 0.067 nan 8.300 nan 0.000 0.551 93 G N 0.059 108.823 108.800 -0.059 0.000 3.088 93 G HA2 0.148 4.108 3.960 0.000 0.000 0.217 93 G HA3 0.148 4.108 3.960 0.000 0.000 0.217 93 G C 0.645 175.496 174.900 -0.083 0.000 1.159 93 G CA -0.012 45.075 45.100 -0.021 0.000 0.760 93 G HN 0.058 nan 8.290 nan 0.000 0.550 94 I N 2.786 123.286 120.570 -0.115 0.000 2.294 94 I HA 0.313 4.483 4.170 0.000 0.000 0.295 94 I C 0.030 176.106 176.117 -0.068 0.000 1.098 94 I CA -0.162 61.069 61.300 -0.116 0.000 1.277 94 I CB -0.003 37.921 38.000 -0.128 0.000 1.434 94 I HN -0.054 nan 8.210 nan 0.000 0.498 95 L N 5.218 126.426 121.223 -0.025 0.000 2.332 95 L HA 0.575 4.916 4.340 0.000 0.000 0.269 95 L C 0.212 177.118 176.870 0.060 0.000 1.016 95 L CA -0.827 54.014 54.840 0.002 0.000 0.809 95 L CB 1.791 43.870 42.059 0.034 0.000 1.280 95 L HN 0.462 nan 8.230 nan 0.000 0.447 96 E N 0.646 120.867 120.200 0.036 0.000 2.191 96 E HA 0.404 4.754 4.350 0.000 0.000 0.263 96 E C -1.672 175.016 176.600 0.146 0.000 0.881 96 E CA -0.620 55.836 56.400 0.092 0.000 0.757 96 E CB 1.277 30.983 29.700 0.011 0.000 1.147 96 E HN 0.259 nan 8.360 nan 0.000 0.414 97 F N 4.256 124.198 119.950 -0.013 0.000 2.394 97 F HA 0.414 4.941 4.527 0.000 0.000 0.340 97 F C 0.164 175.992 175.800 0.046 0.000 1.105 97 F CA -0.446 57.566 58.000 0.019 0.000 1.124 97 F CB 0.888 39.907 39.000 0.032 0.000 1.145 97 F HN 0.378 nan 8.300 nan 0.000 0.505 98 I N 2.875 123.541 120.570 0.160 0.000 2.389 98 I HA 0.241 4.411 4.170 0.000 0.000 0.288 98 I C -0.530 175.673 176.117 0.143 0.000 0.999 98 I CA -0.744 60.641 61.300 0.141 0.000 1.129 98 I CB 1.608 39.686 38.000 0.130 0.000 1.288 98 I HN 0.470 nan 8.210 nan 0.000 0.444 99 S N 6.309 122.090 115.700 0.135 0.000 2.448 99 S HA 0.330 4.800 4.470 0.000 0.000 0.279 99 S C 1.048 175.699 174.600 0.084 0.000 1.195 99 S CA -0.729 57.544 58.200 0.121 0.000 1.051 99 S CB 1.116 64.382 63.200 0.109 0.000 0.948 99 S HN 0.421 nan 8.310 nan 0.000 0.493 100 I N 1.374 121.990 120.570 0.077 0.000 2.400 100 I HA 0.284 4.454 4.170 0.000 0.000 0.248 100 I C 1.325 177.465 176.117 0.038 0.000 1.109 100 I CA 0.906 62.233 61.300 0.045 0.000 1.425 100 I CB -1.617 36.402 38.000 0.032 0.000 1.094 100 I HN 0.896 nan 8.210 nan 0.000 0.425 101 A N -0.637 122.213 122.820 0.051 0.000 2.402 101 A HA 0.393 4.713 4.320 0.000 0.000 0.295 101 A C -0.882 176.732 177.584 0.051 0.000 1.001 101 A CA -0.682 51.380 52.037 0.041 0.000 0.592 101 A CB 0.031 19.045 19.000 0.022 0.000 1.404 101 A HN -0.217 nan 8.150 nan 0.000 0.493 102 V N 1.379 121.318 119.914 0.042 0.000 2.583 102 V HA 0.323 4.443 4.120 0.000 0.000 0.302 102 V C 1.796 177.922 176.094 0.052 0.000 1.033 102 V CA 2.302 64.630 62.300 0.046 0.000 1.194 102 V CB -0.240 31.603 31.823 0.033 0.000 0.879 102 V HN 2.707 nan 8.190 nan 0.000 0.482 103 G N 4.005 112.848 108.800 0.071 0.000 2.179 103 G HA2 -0.243 3.717 3.960 0.000 0.000 0.260 103 G HA3 -0.243 3.717 3.960 0.000 0.000 0.260 103 G C -0.117 174.840 174.900 0.096 0.000 0.977 103 G CA 0.309 45.455 45.100 0.077 0.000 0.641 103 G HN 0.611 nan 8.290 nan 0.000 0.533 104 L N -0.312 120.971 121.223 0.099 0.000 2.386 104 L HA 0.896 5.236 4.340 0.000 0.000 0.271 104 L C -0.239 176.717 176.870 0.144 0.000 0.993 104 L CA -1.220 53.688 54.840 0.112 0.000 0.819 104 L CB 2.292 44.385 42.059 0.056 0.000 1.294 104 L HN 0.081 nan 8.230 nan 0.000 0.414 105 V N 1.237 121.267 119.914 0.193 0.000 3.159 105 V HA 0.698 4.818 4.120 0.000 0.000 0.308 105 V C -1.060 175.139 176.094 0.175 0.000 1.190 105 V CA -0.115 62.300 62.300 0.193 0.000 1.037 105 V CB 2.850 34.843 31.823 0.282 0.000 1.060 105 V HN 0.789 nan 8.190 nan 0.000 0.437 106 S N 3.929 119.682 115.700 0.087 0.000 2.538 106 S HA 0.721 5.191 4.470 0.000 0.000 0.288 106 S C -1.005 173.539 174.600 -0.093 0.000 1.108 106 S CA -0.380 57.875 58.200 0.092 0.000 0.971 106 S CB 1.552 64.829 63.200 0.129 0.000 1.041 106 S HN 0.587 nan 8.310 nan 0.000 0.483 107 I N 2.603 123.058 120.570 -0.191 0.000 2.404 107 I HA 0.551 4.721 4.170 0.000 0.000 0.293 107 I C 0.071 176.058 176.117 -0.218 0.000 0.992 107 I CA -0.521 60.529 61.300 -0.416 0.000 1.149 107 I CB 1.493 39.078 38.000 -0.692 0.000 1.315 107 I HN 0.352 nan 8.210 nan 0.000 0.446 108 R N 4.287 124.639 120.500 -0.246 0.000 2.513 108 R HA 0.531 4.871 4.340 0.000 0.000 0.301 108 R C -0.284 175.871 176.300 -0.240 0.000 0.968 108 R CA -0.662 55.218 56.100 -0.366 0.000 0.872 108 R CB 1.826 31.766 30.300 -0.601 0.000 1.177 108 R HN 0.828 nan 8.270 nan 0.000 0.444 109 G N 2.632 111.310 108.800 -0.202 0.000 2.346 109 G HA2 0.107 4.067 3.960 0.000 0.000 0.275 109 G HA3 0.107 4.067 3.960 0.000 0.000 0.275 109 G C 0.997 175.833 174.900 -0.107 0.000 1.190 109 G CA -0.520 44.514 45.100 -0.110 0.000 1.015 109 G HN 0.505 nan 8.290 nan 0.000 0.441 110 V N 2.764 122.626 119.914 -0.087 0.000 2.380 110 V HA -0.230 3.890 4.120 0.000 0.000 0.251 110 V C 2.379 178.438 176.094 -0.059 0.000 1.063 110 V CA 2.464 64.718 62.300 -0.076 0.000 1.055 110 V CB -0.351 31.430 31.823 -0.070 0.000 0.657 110 V HN 0.780 nan 8.190 nan 0.000 0.455 111 D N -0.153 120.221 120.400 -0.044 0.000 2.162 111 D HA -0.102 4.538 4.640 0.000 0.000 0.205 111 D C 2.305 178.650 176.300 0.074 0.000 0.964 111 D CA 1.240 55.232 54.000 -0.013 0.000 0.847 111 D CB -0.023 40.710 40.800 -0.112 0.000 0.988 111 D HN 0.501 nan 8.370 nan 0.000 0.480 112 S N -1.316 114.441 115.700 0.095 0.000 2.470 112 S HA 0.191 4.661 4.470 0.000 0.000 0.225 112 S C 1.959 176.566 174.600 0.013 0.000 1.006 112 S CA 0.991 59.239 58.200 0.079 0.000 0.934 112 S CB 0.044 63.279 63.200 0.058 0.000 0.778 112 S HN 0.435 nan 8.310 nan 0.000 0.517 113 G N 0.828 109.599 108.800 -0.048 0.000 2.184 113 G HA2 -0.233 3.727 3.960 0.000 0.000 0.264 113 G HA3 -0.233 3.727 3.960 0.000 0.000 0.264 113 G C -0.035 174.762 174.900 -0.171 0.000 0.975 113 G CA 0.570 45.612 45.100 -0.097 0.000 0.642 113 G HN 0.590 nan 8.290 nan 0.000 0.536 114 L N -0.075 121.069 121.223 -0.131 0.000 2.343 114 L HA 0.660 5.001 4.340 0.000 0.000 0.275 114 L C 0.557 177.301 176.870 -0.210 0.000 1.056 114 L CA -1.451 53.339 54.840 -0.083 0.000 0.804 114 L CB 0.687 42.764 42.059 0.030 0.000 1.203 114 L HN 0.054 nan 8.230 nan 0.000 0.440 115 Y N 1.422 121.711 120.300 -0.017 0.000 2.307 115 Y HA 0.336 4.886 4.550 0.000 0.000 0.324 115 Y C 0.115 175.966 175.900 -0.082 0.000 1.238 115 Y CA -0.654 57.419 58.100 -0.045 0.000 1.280 115 Y CB 1.030 39.470 38.460 -0.033 0.000 1.248 115 Y HN 0.326 nan 8.280 nan 0.000 0.508 116 L N 2.525 123.781 121.223 0.055 0.000 2.315 116 L HA 0.607 4.947 4.340 0.000 0.000 0.283 116 L C 0.178 177.086 176.870 0.064 0.000 1.089 116 L CA 0.265 55.092 54.840 -0.022 0.000 0.833 116 L CB -0.237 41.739 42.059 -0.139 0.000 1.170 116 L HN 0.684 nan 8.230 nan 0.000 0.442 117 G N 5.200 113.811 108.800 -0.317 0.000 2.473 117 G HA2 0.601 4.561 3.960 0.000 0.000 0.321 117 G HA3 0.601 4.561 3.960 0.000 0.000 0.321 117 G C -1.283 173.382 174.900 -0.392 0.000 1.200 117 G CA -0.721 44.000 45.100 -0.632 0.000 0.963 117 G HN 0.627 nan 8.290 nan 0.000 0.483 118 M N 2.608 122.223 119.600 0.026 0.000 2.124 118 M HA 0.239 4.719 4.480 0.000 0.000 0.280 118 M C -0.636 175.965 176.300 0.502 0.000 0.954 118 M CA -0.888 54.612 55.300 0.333 0.000 0.958 118 M CB 1.348 34.182 32.600 0.390 0.000 1.611 118 M HN 0.766 nan 8.290 nan 0.000 0.449 119 N N 2.726 121.773 118.700 0.578 0.000 2.263 119 N HA -0.028 4.713 4.740 0.000 0.000 0.239 119 N C 0.460 175.909 175.510 -0.102 0.000 1.317 119 N CA 0.051 53.257 53.050 0.259 0.000 0.909 119 N CB 0.275 38.773 38.487 0.018 0.000 1.171 119 N HN 0.744 nan 8.380 nan 0.000 0.492 120 E N -0.623 119.333 120.200 -0.408 0.000 2.204 120 E HA -0.205 4.145 4.350 0.000 0.000 0.195 120 E C 1.054 177.418 176.600 -0.393 0.000 0.990 120 E CA 1.038 56.889 56.400 -0.915 0.000 0.821 120 E CB 0.042 29.454 29.700 -0.480 0.000 0.750 120 E HN 0.570 nan 8.360 nan 0.000 0.477 121 K N -1.189 119.086 120.400 -0.207 0.000 2.116 121 K HA 0.006 4.326 4.320 0.000 0.000 0.203 121 K C 1.155 177.646 176.600 -0.182 0.000 1.052 121 K CA 0.889 57.087 56.287 -0.148 0.000 0.952 121 K CB 0.271 32.712 32.500 -0.099 0.000 0.729 121 K HN 0.274 nan 8.250 nan 0.000 0.446 122 G N 1.457 110.203 108.800 -0.089 0.000 2.155 122 G HA2 -0.143 3.817 3.960 0.000 0.000 0.130 122 G HA3 -0.143 3.817 3.960 0.000 0.000 0.130 122 G C -0.755 174.180 174.900 0.059 0.000 1.027 122 G CA -0.585 44.484 45.100 -0.051 0.000 0.705 122 G HN 0.213 nan 8.290 nan 0.000 0.496 123 E N 0.272 120.529 120.200 0.094 0.000 2.266 123 E HA 0.593 4.943 4.350 0.000 0.000 0.277 123 E C 0.289 177.052 176.600 0.271 0.000 1.018 123 E CA -0.594 55.888 56.400 0.136 0.000 0.840 123 E CB 1.563 31.314 29.700 0.086 0.000 1.082 123 E HN 0.301 nan 8.360 nan 0.000 0.395 124 L N 3.844 125.204 121.223 0.230 0.000 2.312 124 L HA 0.462 4.802 4.340 0.000 0.000 0.281 124 L C -0.538 176.498 176.870 0.277 0.000 1.070 124 L CA -0.719 54.248 54.840 0.212 0.000 0.805 124 L CB -0.087 42.042 42.059 0.116 0.000 1.174 124 L HN 0.594 nan 8.230 nan 0.000 0.434 125 Y N -0.149 120.212 120.300 0.102 0.000 2.670 125 Y HA 0.715 5.265 4.550 0.000 0.000 0.334 125 Y C -0.153 175.805 175.900 0.096 0.000 1.185 125 Y CA -1.630 56.518 58.100 0.081 0.000 1.053 125 Y CB 1.347 39.848 38.460 0.067 0.000 1.298 125 Y HN 0.435 nan 8.280 nan 0.000 0.459 126 G N 1.392 110.296 108.800 0.172 0.000 2.741 126 G HA2 0.402 4.362 3.960 0.000 0.000 0.336 126 G HA3 0.402 4.362 3.960 0.000 0.000 0.336 126 G C -0.485 174.519 174.900 0.173 0.000 1.022 126 G CA -0.300 44.847 45.100 0.078 0.000 1.193 126 G HN 0.776 nan 8.290 nan 0.000 0.455 127 S N 1.253 117.024 115.700 0.118 0.000 2.579 127 S HA 0.073 4.543 4.470 0.000 0.000 0.275 127 S C 1.546 176.295 174.600 0.249 0.000 1.345 127 S CA -0.018 58.337 58.200 0.258 0.000 1.031 127 S CB 0.824 64.149 63.200 0.208 0.000 0.892 127 S HN 0.656 nan 8.310 nan 0.000 0.529 128 E N 2.358 122.691 120.200 0.221 0.000 2.447 128 E HA 0.091 4.441 4.350 0.000 0.000 0.195 128 E C -0.068 176.666 176.600 0.224 0.000 1.028 128 E CA 0.219 56.742 56.400 0.204 0.000 0.876 128 E CB -0.237 29.544 29.700 0.135 0.000 0.885 128 E HN 0.752 nan 8.360 nan 0.000 0.500 129 K N 0.469 120.956 120.400 0.145 0.000 2.464 129 K HA 0.441 4.762 4.320 0.000 0.000 0.253 129 K C -0.688 175.786 176.600 -0.211 0.000 0.933 129 K CA -0.880 55.396 56.287 -0.019 0.000 0.801 129 K CB 2.084 34.582 32.500 -0.004 0.000 1.271 129 K HN -0.069 nan 8.250 nan 0.000 0.430 130 L N 4.073 124.984 121.223 -0.520 0.000 2.485 130 L HA 0.135 4.475 4.340 0.000 0.000 0.279 130 L C -0.413 176.292 176.870 -0.274 0.000 1.124 130 L CA 0.444 54.924 54.840 -0.602 0.000 0.888 130 L CB 0.152 41.766 42.059 -0.742 0.000 1.217 130 L HN 1.063 nan 8.230 nan 0.000 0.464 131 T N -0.039 114.406 114.554 -0.182 0.000 2.807 131 T HA 0.263 4.613 4.350 0.000 0.000 0.277 131 T C 0.701 175.319 174.700 -0.136 0.000 1.006 131 T CA -0.676 61.353 62.100 -0.118 0.000 1.006 131 T CB 1.295 70.135 68.868 -0.046 0.000 1.274 131 T HN 0.570 nan 8.240 nan 0.000 0.569 132 Q N -0.263 119.462 119.800 -0.125 0.000 2.291 132 Q HA -0.085 4.255 4.340 0.000 0.000 0.206 132 Q C 1.704 177.570 176.000 -0.224 0.000 0.976 132 Q CA 1.265 56.964 55.803 -0.174 0.000 0.875 132 Q CB -0.160 28.475 28.738 -0.171 0.000 0.927 132 Q HN 0.792 nan 8.270 nan 0.000 0.450 133 E N -0.702 119.416 120.200 -0.137 0.000 2.516 133 E HA -0.097 4.253 4.350 0.000 0.000 0.199 133 E C 0.211 176.656 176.600 -0.258 0.000 1.069 133 E CA 0.280 56.626 56.400 -0.090 0.000 0.876 133 E CB 0.211 30.008 29.700 0.162 0.000 0.843 133 E HN 0.294 nan 8.360 nan 0.000 0.530 134 C N -0.086 119.011 119.300 -0.338 0.000 3.386 134 C HA 0.356 4.817 4.460 0.000 0.000 0.279 134 C C -0.156 174.554 174.990 -0.466 0.000 1.508 134 C CA -0.695 58.104 59.018 -0.364 0.000 1.801 134 C CB 0.030 27.697 27.740 -0.122 0.000 2.798 134 C HN 0.005 nan 8.230 nan 0.000 0.605 135 V N 2.473 122.018 119.914 -0.615 0.000 2.334 135 V HA 0.517 4.637 4.120 0.000 0.000 0.281 135 V C -0.640 175.163 176.094 -0.485 0.000 1.016 135 V CA -0.013 62.074 62.300 -0.354 0.000 0.832 135 V CB 0.635 32.337 31.823 -0.201 0.000 0.999 135 V HN 0.262 nan 8.190 nan 0.000 0.439 136 F N 2.976 122.938 119.950 0.019 0.000 2.470 136 F HA 0.622 5.149 4.527 0.000 0.000 0.329 136 F C 0.831 176.683 175.800 0.087 0.000 1.072 136 F CA -1.192 56.848 58.000 0.065 0.000 0.989 136 F CB 1.127 40.210 39.000 0.139 0.000 1.193 136 F HN 0.249 nan 8.300 nan 0.000 0.481 137 R N 1.316 121.961 120.500 0.242 0.000 2.242 137 R HA 0.146 4.486 4.340 0.000 0.000 0.334 137 R C -0.325 176.063 176.300 0.148 0.000 1.071 137 R CA -0.300 55.891 56.100 0.151 0.000 0.922 137 R CB 0.440 30.786 30.300 0.078 0.000 1.023 137 R HN 0.638 nan 8.270 nan 0.000 0.458 138 E N 3.946 124.216 120.200 0.116 0.000 2.089 138 E HA 0.054 4.404 4.350 0.000 0.000 0.284 138 E C -0.881 175.678 176.600 -0.068 0.000 1.023 138 E CA -0.251 56.087 56.400 -0.103 0.000 0.819 138 E CB 0.771 30.552 29.700 0.134 0.000 1.076 138 E HN 0.438 nan 8.360 nan 0.000 0.396 139 Q N 3.126 122.845 119.800 -0.136 0.000 2.394 139 Q HA 0.285 4.625 4.340 0.000 0.000 0.273 139 Q C -1.110 174.875 176.000 -0.024 0.000 1.089 139 Q CA -0.970 54.824 55.803 -0.016 0.000 0.812 139 Q CB 2.032 30.784 28.738 0.023 0.000 1.353 139 Q HN 0.587 nan 8.270 nan 0.000 0.438 140 F N 2.255 122.145 119.950 -0.100 0.000 2.538 140 F HA 0.023 4.550 4.527 0.000 0.000 0.371 140 F C 0.794 176.487 175.800 -0.178 0.000 1.087 140 F CA 0.727 58.638 58.000 -0.148 0.000 1.250 140 F CB 0.591 39.479 39.000 -0.187 0.000 1.110 140 F HN 0.594 nan 8.300 nan 0.000 0.570 141 E N 3.084 122.707 120.200 -0.961 0.000 2.118 141 E HA 0.104 4.454 4.350 0.000 0.000 0.203 141 E C -0.411 175.451 176.600 -1.230 0.000 0.958 141 E CA 0.631 56.502 56.400 -0.881 0.000 0.957 141 E CB 0.121 29.316 29.700 -0.843 0.000 1.205 141 E HN 0.724 nan 8.360 nan 0.000 0.494 142 E N -0.303 119.255 120.200 -1.070 0.000 2.392 142 E HA 0.347 4.697 4.350 0.000 0.000 0.279 142 E C -0.727 175.641 176.600 -0.387 0.000 0.964 142 E CA -0.729 55.224 56.400 -0.746 0.000 0.777 142 E CB 0.191 29.683 29.700 -0.347 0.000 1.249 142 E HN 0.024 nan 8.360 nan 0.000 0.449 143 N N 1.138 119.734 118.700 -0.173 0.000 2.698 143 N HA -0.249 4.491 4.740 0.000 0.000 0.258 143 N C -0.802 174.794 175.510 0.143 0.000 0.978 143 N CA 1.357 54.438 53.050 0.052 0.000 0.777 143 N CB -0.840 37.771 38.487 0.206 0.000 0.907 143 N HN 0.845 nan 8.380 nan 0.000 0.543 144 W N -3.926 117.570 121.300 0.326 0.000 2.869 144 W HA -0.288 4.372 4.660 0.000 0.000 0.285 144 W C 0.048 176.580 176.519 0.023 0.000 1.098 144 W CA 0.111 57.605 57.345 0.248 0.000 0.571 144 W CB -2.600 26.944 29.460 0.140 0.000 2.131 144 W HN 0.299 nan 8.180 nan 0.000 1.367 145 Y N 1.813 122.069 120.300 -0.074 0.000 2.319 145 Y HA 0.301 4.851 4.550 0.000 0.000 0.328 145 Y C 1.166 176.936 175.900 -0.217 0.000 1.133 145 Y CA 0.107 58.178 58.100 -0.048 0.000 1.265 145 Y CB 0.470 38.870 38.460 -0.101 0.000 1.218 145 Y HN -0.146 nan 8.280 nan 0.000 0.508 146 N N 0.469 119.234 118.700 0.108 0.000 2.432 146 N HA 0.369 5.109 4.740 0.000 0.000 0.292 146 N C -0.588 174.871 175.510 -0.085 0.000 1.193 146 N CA -0.603 52.397 53.050 -0.083 0.000 0.878 146 N CB 1.586 39.987 38.487 -0.143 0.000 1.252 146 N HN 0.580 nan 8.380 nan 0.000 0.520 147 T N -1.989 112.427 114.554 -0.231 0.000 2.943 147 T HA 0.602 4.952 4.350 0.000 0.000 0.284 147 T C -0.949 173.569 174.700 -0.303 0.000 1.015 147 T CA -0.415 61.644 62.100 -0.069 0.000 1.042 147 T CB 0.571 69.408 68.868 -0.053 0.000 1.055 147 T HN 0.330 nan 8.240 nan 0.000 0.500 148 Y N 1.099 121.546 120.300 0.245 0.000 2.349 148 Y HA 0.495 5.045 4.550 0.000 0.000 0.324 148 Y C 0.443 176.501 175.900 0.263 0.000 1.005 148 Y CA -0.832 57.361 58.100 0.155 0.000 1.240 148 Y CB 1.706 40.074 38.460 -0.155 0.000 1.117 148 Y HN 0.969 nan 8.280 nan 0.000 0.463 149 S N 1.373 117.283 115.700 0.349 0.000 2.509 149 S HA 0.514 4.984 4.470 0.000 0.000 0.297 149 S C -0.048 174.694 174.600 0.237 0.000 1.118 149 S CA -0.852 57.445 58.200 0.162 0.000 1.074 149 S CB 1.748 64.843 63.200 -0.176 0.000 1.038 149 S HN 0.523 nan 8.310 nan 0.000 0.498 150 S N 1.474 117.290 115.700 0.194 0.000 2.563 150 S HA 0.001 4.471 4.470 0.000 0.000 0.294 150 S C 1.073 175.596 174.600 -0.127 0.000 1.279 150 S CA -0.189 58.000 58.200 -0.019 0.000 1.069 150 S CB -0.506 62.732 63.200 0.063 0.000 0.828 150 S HN 0.880 nan 8.310 nan 0.000 0.497 151 N N 3.135 121.710 118.700 -0.209 0.000 2.383 151 N HA 0.006 4.746 4.740 0.000 0.000 0.192 151 N C 0.902 176.272 175.510 -0.233 0.000 1.141 151 N CA -0.100 52.843 53.050 -0.177 0.000 0.851 151 N CB 0.018 38.417 38.487 -0.145 0.000 0.976 151 N HN 0.508 nan 8.380 nan 0.000 0.465 152 L N -0.014 121.014 121.223 -0.325 0.000 2.546 152 L HA 0.276 4.616 4.340 0.000 0.000 0.185 152 L C -0.527 176.096 176.870 -0.411 0.000 1.247 152 L CA 0.947 55.501 54.840 -0.475 0.000 0.848 152 L CB -0.840 40.714 42.059 -0.842 0.000 1.133 152 L HN -0.075 nan 8.230 nan 0.000 0.504 153 Y N 2.231 122.425 120.300 -0.178 0.000 2.402 153 Y HA 0.395 4.945 4.550 0.000 0.000 0.333 153 Y C 0.516 175.963 175.900 -0.754 0.000 1.076 153 Y CA -0.461 57.461 58.100 -0.295 0.000 1.299 153 Y CB -0.174 38.273 38.460 -0.023 0.000 1.197 153 Y HN 0.234 nan 8.280 nan 0.000 0.517 154 K N 1.009 121.009 120.400 -0.667 0.000 2.409 154 K HA 0.490 4.810 4.320 0.000 0.000 0.252 154 K C -1.276 174.994 176.600 -0.550 0.000 1.036 154 K CA -1.050 54.770 56.287 -0.778 0.000 0.871 154 K CB 1.126 33.412 32.500 -0.358 0.000 1.374 154 K HN 0.660 nan 8.250 nan 0.000 0.459 155 H N 1.191 120.108 119.070 -0.255 0.000 3.232 155 H HA -0.039 4.517 4.556 0.000 0.000 0.254 155 H C 1.329 176.679 175.328 0.037 0.000 1.213 155 H CA -0.437 55.663 56.048 0.087 0.000 1.503 155 H CB 0.861 30.714 29.762 0.152 0.000 1.563 155 H HN 0.505 nan 8.280 nan 0.000 0.490 156 V N 3.433 123.463 119.914 0.193 0.000 2.230 156 V HA -0.402 3.718 4.120 0.000 0.000 0.256 156 V C 2.028 178.173 176.094 0.085 0.000 1.064 156 V CA 2.678 65.043 62.300 0.108 0.000 1.050 156 V CB -0.109 31.779 31.823 0.108 0.000 0.666 156 V HN 0.880 nan 8.190 nan 0.000 0.457 157 D N -1.644 118.809 120.400 0.088 0.000 2.077 157 D HA -0.123 4.517 4.640 0.000 0.000 0.197 157 D C 2.151 178.496 176.300 0.075 0.000 0.983 157 D CA 2.179 56.218 54.000 0.065 0.000 0.841 157 D CB -0.299 40.531 40.800 0.050 0.000 0.992 157 D HN 0.585 nan 8.370 nan 0.000 0.450 158 T N -0.588 114.031 114.554 0.108 0.000 2.635 158 T HA -0.047 4.303 4.350 0.000 0.000 0.267 158 T C 1.450 176.206 174.700 0.093 0.000 1.040 158 T CA 2.228 64.399 62.100 0.118 0.000 1.156 158 T CB -0.581 68.407 68.868 0.200 0.000 0.863 158 T HN 0.508 nan 8.240 nan 0.000 0.430 159 G N 1.313 110.171 108.800 0.097 0.000 2.130 159 G HA2 -0.197 3.763 3.960 0.000 0.000 0.216 159 G HA3 -0.197 3.763 3.960 0.000 0.000 0.216 159 G C 0.219 175.111 174.900 -0.013 0.000 0.999 159 G CA -0.278 44.837 45.100 0.026 0.000 0.686 159 G HN 0.331 nan 8.290 nan 0.000 0.515 160 R N -0.762 119.739 120.500 0.002 0.000 2.524 160 R HA 0.758 5.098 4.340 0.000 0.000 0.236 160 R C 0.484 176.484 176.300 -0.499 0.000 1.240 160 R CA -0.627 55.386 56.100 -0.144 0.000 1.111 160 R CB 0.285 30.603 30.300 0.030 0.000 1.436 160 R HN 0.188 nan 8.270 nan 0.000 0.573 161 R N 0.092 120.184 120.500 -0.680 0.000 2.854 161 R HA 0.323 4.663 4.340 0.000 0.000 0.271 161 R C -0.808 175.056 176.300 -0.727 0.000 0.996 161 R CA -0.858 54.780 56.100 -0.769 0.000 0.961 161 R CB 0.766 30.628 30.300 -0.730 0.000 1.182 161 R HN 0.392 nan 8.270 nan 0.000 0.479 162 Y N 2.554 122.574 120.300 -0.466 0.000 2.636 162 Y HA 0.188 4.738 4.550 0.000 0.000 0.341 162 Y C -0.026 175.815 175.900 -0.100 0.000 1.169 162 Y CA -1.051 56.981 58.100 -0.112 0.000 1.498 162 Y CB -0.865 37.653 38.460 0.096 0.000 1.362 162 Y HN 0.276 nan 8.280 nan 0.000 0.494 163 Y N 0.108 120.571 120.300 0.272 0.000 2.480 163 Y HA 0.165 4.715 4.550 0.000 0.000 0.338 163 Y C 0.824 176.874 175.900 0.251 0.000 1.220 163 Y CA -0.351 57.886 58.100 0.228 0.000 1.430 163 Y CB 0.327 38.879 38.460 0.152 0.000 1.311 163 Y HN 0.121 nan 8.280 nan 0.000 0.575 164 V N 2.431 122.578 119.914 0.388 0.000 2.924 164 V HA 0.618 4.738 4.120 0.000 0.000 0.305 164 V C 0.298 176.632 176.094 0.400 0.000 1.073 164 V CA -0.066 62.382 62.300 0.246 0.000 1.098 164 V CB 0.660 32.445 31.823 -0.063 0.000 1.000 164 V HN 0.922 nan 8.190 nan 0.000 0.484 165 A N 4.150 127.215 122.820 0.407 0.000 2.586 165 A HA 0.791 5.111 4.320 0.000 0.000 0.291 165 A C -1.662 176.190 177.584 0.448 0.000 1.062 165 A CA -0.586 51.782 52.037 0.551 0.000 0.666 165 A CB 1.216 20.540 19.000 0.540 0.000 1.281 165 A HN 0.650 nan 8.150 nan 0.000 0.421 166 L N 2.125 123.578 121.223 0.383 0.000 2.406 166 L HA 0.375 4.715 4.340 0.000 0.000 0.272 166 L C -0.313 176.621 176.870 0.107 0.000 0.980 166 L CA -1.003 53.956 54.840 0.198 0.000 0.831 166 L CB 1.993 44.157 42.059 0.175 0.000 1.253 166 L HN 0.756 nan 8.230 nan 0.000 0.406 167 N N 2.154 120.847 118.700 -0.010 0.000 2.340 167 N HA 0.038 4.779 4.740 0.000 0.000 0.236 167 N C 0.688 176.156 175.510 -0.069 0.000 1.296 167 N CA -0.010 52.983 53.050 -0.096 0.000 0.896 167 N CB 0.983 39.391 38.487 -0.132 0.000 1.127 167 N HN 0.517 nan 8.380 nan 0.000 0.442 168 K N 0.209 120.583 120.400 -0.044 0.000 2.520 168 K HA -0.127 4.193 4.320 0.000 0.000 0.197 168 K C 0.137 176.818 176.600 0.136 0.000 1.043 168 K CA 0.937 57.269 56.287 0.075 0.000 0.944 168 K CB -0.054 32.456 32.500 0.016 0.000 0.770 168 K HN 0.550 nan 8.250 nan 0.000 0.480 169 D N -1.136 119.221 120.400 -0.071 0.000 2.538 169 D HA 0.070 4.710 4.640 0.000 0.000 0.231 169 D C 0.658 176.624 176.300 -0.556 0.000 1.229 169 D CA -0.053 53.858 54.000 -0.148 0.000 0.828 169 D CB 0.220 40.967 40.800 -0.089 0.000 1.035 169 D HN 0.105 nan 8.370 nan 0.000 0.495 170 G N 1.215 109.319 108.800 -1.161 0.000 2.221 170 G HA2 -0.246 3.715 3.960 0.000 0.000 0.265 170 G HA3 -0.246 3.715 3.960 0.000 0.000 0.265 170 G C 0.260 174.859 174.900 -0.502 0.000 1.041 170 G CA 0.651 44.916 45.100 -1.392 0.000 0.807 170 G HN 0.763 nan 8.290 nan 0.000 0.502 171 T N -1.568 112.804 114.554 -0.303 0.000 2.856 171 T HA 0.751 5.101 4.350 0.000 0.000 0.283 171 T C -2.656 172.004 174.700 -0.066 0.000 1.008 171 T CA -2.032 59.981 62.100 -0.145 0.000 0.997 171 T CB 3.442 72.240 68.868 -0.117 0.000 0.992 171 T HN 0.091 nan 8.240 nan 0.000 0.454 172 P HA 0.233 nan 4.420 nan 0.000 0.271 172 P C -0.153 177.178 177.300 0.051 0.000 1.226 172 P CA -0.405 62.727 63.100 0.054 0.000 0.765 172 P CB 1.028 32.767 31.700 0.063 0.000 0.835 173 R N 2.283 122.841 120.500 0.095 0.000 2.611 173 R HA 0.239 4.579 4.340 0.000 0.000 0.243 173 R C -0.129 176.229 176.300 0.097 0.000 1.260 173 R CA -0.373 55.778 56.100 0.085 0.000 1.095 173 R CB 0.408 30.801 30.300 0.156 0.000 1.259 173 R HN 0.337 nan 8.270 nan 0.000 0.575 174 E N -1.093 119.158 120.200 0.085 0.000 2.151 174 E HA 0.228 4.578 4.350 0.000 0.000 0.275 174 E C 0.561 177.200 176.600 0.065 0.000 0.936 174 E CA 0.024 56.450 56.400 0.044 0.000 0.777 174 E CB 1.828 31.518 29.700 -0.017 0.000 1.108 174 E HN 0.779 nan 8.360 nan 0.000 0.401 175 G N 2.108 110.925 108.800 0.029 0.000 2.545 175 G HA2 -0.382 3.578 3.960 0.000 0.000 0.222 175 G HA3 -0.382 3.578 3.960 0.000 0.000 0.222 175 G C 1.402 176.285 174.900 -0.028 0.000 1.126 175 G CA 1.901 47.031 45.100 0.050 0.000 0.754 175 G HN 0.631 nan 8.290 nan 0.000 0.583 176 T N -1.680 112.702 114.554 -0.287 0.000 2.985 176 T HA 0.082 4.432 4.350 0.000 0.000 0.266 176 T C 1.944 176.629 174.700 -0.025 0.000 1.076 176 T CA 0.438 62.376 62.100 -0.270 0.000 1.135 176 T CB -0.046 68.585 68.868 -0.394 0.000 0.890 176 T HN 0.299 nan 8.240 nan 0.000 0.480 177 R N 2.541 123.071 120.500 0.051 0.000 2.752 177 R HA 0.246 4.586 4.340 0.000 0.000 0.279 177 R C -0.003 176.482 176.300 0.309 0.000 1.212 177 R CA 0.013 56.185 56.100 0.120 0.000 1.169 177 R CB -0.170 30.163 30.300 0.056 0.000 1.286 177 R HN 0.624 nan 8.270 nan 0.000 0.564 178 T N -2.607 112.175 114.554 0.379 0.000 2.896 178 T HA 0.542 4.892 4.350 0.000 0.000 0.297 178 T C -0.613 174.337 174.700 0.417 0.000 1.108 178 T CA -0.999 61.369 62.100 0.447 0.000 1.004 178 T CB 2.828 71.963 68.868 0.444 0.000 1.159 178 T HN -0.072 nan 8.240 nan 0.000 0.499 179 K N 0.514 121.021 120.400 0.178 0.000 2.502 179 K HA 0.473 4.793 4.320 0.000 0.000 0.257 179 K C -0.411 175.989 176.600 -0.333 0.000 0.938 179 K CA -1.009 55.335 56.287 0.094 0.000 0.819 179 K CB 3.149 35.697 32.500 0.081 0.000 1.333 179 K HN 0.578 nan 8.250 nan 0.000 0.434 180 R N 0.808 120.971 120.500 -0.561 0.000 2.861 180 R HA -0.060 4.280 4.340 0.000 0.000 0.268 180 R C -0.328 175.832 176.300 -0.233 0.000 1.027 180 R CA 0.815 56.504 56.100 -0.685 0.000 1.163 180 R CB 0.144 30.066 30.300 -0.631 0.000 1.060 180 R HN 0.785 nan 8.270 nan 0.000 0.483 181 H N -1.357 117.688 119.070 -0.041 0.000 3.415 181 H HA -0.162 4.394 4.556 0.000 0.000 0.213 181 H C -0.891 174.356 175.328 -0.135 0.000 1.091 181 H CA 1.192 57.258 56.048 0.031 0.000 1.182 181 H CB -1.467 28.270 29.762 -0.041 0.000 1.160 181 H HN 0.563 nan 8.280 nan 0.000 0.319 182 Q N 0.821 120.448 119.800 -0.288 0.000 2.348 182 Q HA 0.270 4.610 4.340 0.000 0.000 0.265 182 Q C 0.981 176.337 176.000 -1.074 0.000 0.998 182 Q CA -0.623 54.826 55.803 -0.589 0.000 0.831 182 Q CB 1.734 30.081 28.738 -0.651 0.000 1.251 182 Q HN 0.186 nan 8.270 nan 0.000 0.456 183 K N 1.248 121.150 120.400 -0.829 0.000 2.169 183 K HA -0.260 4.060 4.320 0.000 0.000 0.213 183 K C 1.539 177.851 176.600 -0.482 0.000 1.050 183 K CA 2.301 58.170 56.287 -0.697 0.000 0.935 183 K CB -0.396 31.920 32.500 -0.307 0.000 0.722 183 K HN 0.610 nan 8.250 nan 0.000 0.468 184 F N 0.631 120.395 119.950 -0.310 0.000 2.451 184 F HA -0.051 4.477 4.527 0.000 0.000 0.299 184 F C 2.024 177.774 175.800 -0.083 0.000 1.101 184 F CA 1.140 59.033 58.000 -0.177 0.000 1.436 184 F CB -1.269 37.688 39.000 -0.071 0.000 1.074 184 F HN -0.096 nan 8.300 nan 0.000 0.553 185 T N -3.706 110.607 114.554 -0.402 0.000 3.086 185 T HA 0.126 4.476 4.350 0.000 0.000 0.250 185 T C -0.023 174.933 174.700 0.427 0.000 1.074 185 T CA -0.095 62.045 62.100 0.066 0.000 0.988 185 T CB -0.728 68.054 68.868 -0.144 0.000 0.988 185 T HN 0.212 nan 8.240 nan 0.000 0.530 186 H N 0.894 119.882 119.070 -0.136 0.000 2.594 186 H HA 0.601 5.157 4.556 0.000 0.000 0.304 186 H C -1.052 174.306 175.328 0.050 0.000 1.068 186 H CA -1.957 54.086 56.048 -0.009 0.000 1.308 186 H CB -0.107 29.514 29.762 -0.235 0.000 1.409 186 H HN 0.216 nan 8.280 nan 0.000 0.460 187 F N 2.172 122.429 119.950 0.511 0.000 2.532 187 F HA 0.332 4.859 4.527 0.000 0.000 0.321 187 F C -0.374 175.628 175.800 0.336 0.000 1.089 187 F CA -1.099 57.194 58.000 0.487 0.000 0.926 187 F CB 1.710 40.977 39.000 0.446 0.000 1.168 187 F HN 0.288 nan 8.300 nan 0.000 0.459 188 L N 5.494 126.880 121.223 0.273 0.000 2.319 188 L HA 0.683 5.023 4.340 0.000 0.000 0.281 188 L C -2.853 174.086 176.870 0.115 0.000 1.005 188 L CA -2.199 52.576 54.840 -0.109 0.000 0.828 188 L CB 1.418 43.069 42.059 -0.679 0.000 1.227 188 L HN 0.194 nan 8.230 nan 0.000 0.415 189 P HA 0.355 nan 4.420 nan 0.000 0.276 189 P C -1.144 176.126 177.300 -0.050 0.000 1.235 189 P CA -0.100 62.992 63.100 -0.014 0.000 0.772 189 P CB 0.723 32.323 31.700 -0.167 0.000 0.871 190 R N 3.849 124.316 120.500 -0.055 0.000 2.892 190 R HA 0.607 4.947 4.340 0.000 0.000 0.265 190 R C -2.451 173.779 176.300 -0.118 0.000 1.025 190 R CA -2.176 53.877 56.100 -0.078 0.000 0.982 190 R CB 1.255 31.518 30.300 -0.062 0.000 1.185 190 R HN 0.312 nan 8.270 nan 0.000 0.484 191 P HA 0.216 nan 4.420 nan 0.000 0.277 191 P C -0.881 176.361 177.300 -0.095 0.000 1.271 191 P CA -0.464 62.583 63.100 -0.089 0.000 0.795 191 P CB 0.667 32.334 31.700 -0.055 0.000 1.101 192 V N 0.476 120.364 119.914 -0.044 0.000 2.531 192 V HA 0.251 4.371 4.120 0.000 0.000 0.301 192 V C -0.349 175.831 176.094 0.142 0.000 1.034 192 V CA -0.523 61.793 62.300 0.028 0.000 0.865 192 V CB 1.505 33.298 31.823 -0.051 0.000 0.995 192 V HN 0.518 nan 8.190 nan 0.000 0.424 193 D N 7.302 127.913 120.400 0.351 0.000 2.295 193 D HA 0.314 4.954 4.640 0.000 0.000 0.248 193 D C -1.276 175.056 176.300 0.054 0.000 1.154 193 D CA -2.065 51.989 54.000 0.091 0.000 0.857 193 D CB 2.245 42.998 40.800 -0.079 0.000 1.117 193 D HN 0.223 nan 8.370 nan 0.000 0.468 194 P HA -0.109 nan 4.420 nan 0.000 0.217 194 P C 0.547 177.846 177.300 -0.001 0.000 1.150 194 P CA 0.856 63.965 63.100 0.015 0.000 0.832 194 P CB 0.435 32.139 31.700 0.005 0.000 0.787 195 D N 0.613 120.994 120.400 -0.032 0.000 2.178 195 D HA -0.131 4.509 4.640 0.000 0.000 0.201 195 D C 1.666 177.925 176.300 -0.069 0.000 0.980 195 D CA 1.076 55.048 54.000 -0.046 0.000 0.842 195 D CB -0.253 40.509 40.800 -0.062 0.000 0.948 195 D HN 0.333 nan 8.370 nan 0.000 0.472 196 K N 0.597 120.921 120.400 -0.127 0.000 2.486 196 K HA 0.021 4.341 4.320 0.000 0.000 0.194 196 K C 0.456 177.028 176.600 -0.048 0.000 1.033 196 K CA 0.157 56.328 56.287 -0.193 0.000 1.004 196 K CB 0.668 32.800 32.500 -0.614 0.000 0.798 196 K HN 0.077 nan 8.250 nan 0.000 0.495 197 V N -1.001 118.923 119.914 0.016 0.000 2.327 197 V HA 0.242 4.363 4.120 0.000 0.000 0.272 197 V C -2.243 173.880 176.094 0.048 0.000 1.019 197 V CA -1.722 60.603 62.300 0.042 0.000 0.814 197 V CB 1.183 33.044 31.823 0.064 0.000 1.040 197 V HN -0.111 nan 8.190 nan 0.000 0.440 198 P HA -0.002 nan 4.420 nan 0.000 0.230 198 P C 0.428 177.824 177.300 0.160 0.000 1.158 198 P CA 0.947 64.129 63.100 0.135 0.000 0.769 198 P CB 0.413 32.176 31.700 0.105 0.000 0.807 199 E N -0.193 120.024 120.200 0.029 0.000 2.464 199 E HA 0.224 4.574 4.350 0.000 0.000 0.260 199 E C 0.680 177.230 176.600 -0.084 0.000 1.318 199 E CA -0.203 56.155 56.400 -0.070 0.000 1.571 199 E CB 0.272 29.924 29.700 -0.081 0.000 1.525 199 E HN 0.290 nan 8.360 nan 0.000 0.449 200 L N -0.498 120.697 121.223 -0.048 0.000 2.966 200 L HA 0.037 4.377 4.340 0.000 0.000 0.262 200 L C 1.790 178.657 176.870 -0.004 0.000 1.068 200 L CA 0.029 54.858 54.840 -0.020 0.000 1.004 200 L CB 0.115 42.188 42.059 0.023 0.000 1.629 200 L HN 0.217 nan 8.230 nan 0.000 0.542 201 Y N -0.426 119.874 120.300 0.001 0.000 2.421 201 Y HA 0.022 4.572 4.550 0.000 0.000 0.292 201 Y C 1.874 177.784 175.900 0.017 0.000 1.136 201 Y CA 0.897 59.001 58.100 0.006 0.000 1.255 201 Y CB -0.872 37.588 38.460 -0.000 0.000 0.991 201 Y HN -0.024 nan 8.280 nan 0.000 0.552 202 K N 0.471 120.485 120.400 -0.644 0.000 2.147 202 K HA -0.143 4.177 4.320 0.000 0.000 0.205 202 K C 0.843 177.363 176.600 -0.132 0.000 1.049 202 K CA 1.567 57.583 56.287 -0.452 0.000 0.936 202 K CB -0.192 32.031 32.500 -0.462 0.000 0.722 202 K HN 0.449 nan 8.250 nan 0.000 0.446 203 D N 0.036 120.406 120.400 -0.051 0.000 2.349 203 D HA 0.014 4.654 4.640 0.000 0.000 0.215 203 D C 1.512 177.912 176.300 0.166 0.000 1.016 203 D CA 0.605 54.662 54.000 0.094 0.000 0.870 203 D CB 0.361 41.223 40.800 0.105 0.000 0.917 203 D HN 0.146 nan 8.370 nan 0.000 0.524 204 I N -0.092 120.535 120.570 0.095 0.000 3.971 204 I HA 0.101 4.271 4.170 0.000 0.000 0.303 204 I C 0.894 177.069 176.117 0.097 0.000 1.233 204 I CA 0.205 61.568 61.300 0.104 0.000 1.346 204 I CB 0.085 38.138 38.000 0.088 0.000 1.273 204 I HN -0.146 nan 8.210 nan 0.000 0.448 205 L N 1.833 123.124 121.223 0.112 0.000 2.371 205 L HA 0.203 4.544 4.340 0.000 0.000 0.272 205 L C 0.974 177.888 176.870 0.074 0.000 1.124 205 L CA -0.231 54.677 54.840 0.113 0.000 0.816 205 L CB 1.125 43.302 42.059 0.196 0.000 1.129 205 L HN 0.179 nan 8.230 nan 0.000 0.448 206 S N 2.416 118.150 115.700 0.057 0.000 2.568 206 S HA 0.060 4.530 4.470 0.000 0.000 0.282 206 S C -0.107 174.518 174.600 0.042 0.000 1.338 206 S CA -0.503 57.719 58.200 0.036 0.000 1.045 206 S CB 1.033 64.249 63.200 0.027 0.000 0.873 206 S HN 0.685 nan 8.310 nan 0.000 0.516 207 Q N 0.000 119.815 119.800 0.025 0.000 2.315 207 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 207 Q CA 0.000 55.819 55.803 0.027 0.000 1.022 207 Q CB 0.000 28.743 28.738 0.008 0.000 1.108 207 Q HN 0.000 nan 8.270 nan 0.000 0.481