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 3mxf_1_A DATA FIRST_RESID 42 DATA SEQUENCE SMNPPPPETS NPNKPKRQTN QLQYLLRVVL KTLWKHQFAW PFQQPVDAVK DATA SEQUENCE LNLPDYYKII KTPMDMGTIK KRLENNYYWN AQECIQDFNT MFTNCYIYNK DATA SEQUENCE PGDDIVLMAE ALEKLFLQKI NELPTEE 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 42 S HA 0.000 nan 4.470 nan 0.000 0.327 42 S C 0.000 174.637 174.600 0.061 0.000 1.055 42 S CA 0.000 58.237 58.200 0.062 0.000 1.107 42 S CB 0.000 63.251 63.200 0.086 0.000 0.593 43 M N 2.245 121.866 119.600 0.036 0.000 2.232 43 M HA 0.268 4.745 4.480 -0.004 0.000 0.321 43 M C 0.613 176.917 176.300 0.006 0.000 1.101 43 M CA -0.067 55.242 55.300 0.015 0.000 1.181 43 M CB 0.301 32.897 32.600 -0.007 0.000 1.432 43 M HN 0.372 nan 8.290 nan 0.000 0.457 44 N N 2.380 121.066 118.700 -0.024 0.000 2.530 44 N HA 0.324 5.061 4.740 -0.004 0.000 0.273 44 N C -2.266 173.118 175.510 -0.211 0.000 1.173 44 N CA -0.795 52.189 53.050 -0.111 0.000 0.967 44 N CB 0.034 38.480 38.487 -0.069 0.000 1.109 44 N HN 0.410 nan 8.380 nan 0.000 0.453 45 P HA 0.289 nan 4.420 nan 0.000 0.274 45 P C -2.476 174.685 177.300 -0.232 0.000 1.256 45 P CA -0.900 62.008 63.100 -0.321 0.000 0.795 45 P CB -0.462 30.963 31.700 -0.459 0.000 1.038 46 P HA 0.174 nan 4.420 nan 0.000 0.269 46 P C -2.228 174.999 177.300 -0.122 0.000 1.215 46 P CA -0.839 62.193 63.100 -0.114 0.000 0.780 46 P CB -0.983 30.668 31.700 -0.081 0.000 0.898 47 P HA 0.300 nan 4.420 nan 0.000 0.274 47 P C -2.493 174.761 177.300 -0.078 0.000 1.246 47 P CA -1.519 61.532 63.100 -0.081 0.000 0.795 47 P CB -1.092 30.570 31.700 -0.064 0.000 1.006 48 P HA 0.051 nan 4.420 nan 0.000 0.267 48 P C 0.048 177.272 177.300 -0.128 0.000 1.200 48 P CA 0.098 63.147 63.100 -0.085 0.000 0.772 48 P CB 0.167 31.816 31.700 -0.084 0.000 0.855 49 E N 0.350 120.474 120.200 -0.127 0.000 2.404 49 E HA 0.114 4.462 4.350 -0.004 0.000 0.261 49 E C 0.050 176.427 176.600 -0.371 0.000 1.074 49 E CA -0.263 56.043 56.400 -0.158 0.000 0.917 49 E CB 0.188 29.856 29.700 -0.052 0.000 0.965 49 E HN 0.505 nan 8.360 nan 0.000 0.433 50 T N -1.160 113.198 114.554 -0.325 0.000 3.004 50 T HA 0.143 4.490 4.350 -0.004 0.000 0.266 50 T C 0.378 174.934 174.700 -0.241 0.000 0.986 50 T CA -0.029 61.801 62.100 -0.450 0.000 0.902 50 T CB 0.485 69.191 68.868 -0.271 0.000 1.118 50 T HN 0.356 nan 8.240 nan 0.000 0.522 51 S N 1.176 116.847 115.700 -0.047 0.000 2.541 51 S HA 0.686 5.153 4.470 -0.004 0.000 0.280 51 S C -1.991 172.704 174.600 0.158 0.000 1.112 51 S CA -0.612 57.652 58.200 0.107 0.000 0.925 51 S CB 1.610 64.831 63.200 0.035 0.000 1.067 51 S HN 0.307 nan 8.310 nan 0.000 0.479 52 N N 3.886 122.690 118.700 0.174 0.000 2.976 52 N HA 0.357 5.094 4.740 -0.004 0.000 0.249 52 N C -2.661 172.871 175.510 0.037 0.000 1.258 52 N CA -1.270 51.841 53.050 0.101 0.000 0.864 52 N CB 1.768 40.339 38.487 0.141 0.000 1.551 52 N HN 0.292 nan 8.380 nan 0.000 0.607 53 P HA -0.008 nan 4.420 nan 0.000 0.219 53 P C 0.689 177.984 177.300 -0.008 0.000 1.146 53 P CA 0.897 64.002 63.100 0.009 0.000 0.808 53 P CB 0.380 32.086 31.700 0.009 0.000 0.779 54 N N -0.667 118.025 118.700 -0.013 0.000 2.459 54 N HA -0.074 4.663 4.740 -0.004 0.000 0.181 54 N C 0.780 176.257 175.510 -0.056 0.000 1.046 54 N CA 0.627 53.660 53.050 -0.028 0.000 0.904 54 N CB -0.188 38.286 38.487 -0.021 0.000 0.964 54 N HN 0.263 nan 8.380 nan 0.000 0.444 55 K N 2.557 122.909 120.400 -0.080 0.000 2.297 55 K HA 0.164 4.481 4.320 -0.004 0.000 0.286 55 K C -2.389 174.142 176.600 -0.115 0.000 1.053 55 K CA -1.589 54.611 56.287 -0.145 0.000 0.940 55 K CB 1.029 33.355 32.500 -0.289 0.000 1.019 55 K HN -0.068 nan 8.250 nan 0.000 0.475 56 P HA 0.082 nan 4.420 nan 0.000 0.274 56 P C -1.391 176.029 177.300 0.200 0.000 1.231 56 P CA -0.053 63.050 63.100 0.006 0.000 0.790 56 P CB 0.848 32.414 31.700 -0.223 0.000 0.951 57 K N 1.006 121.644 120.400 0.396 0.000 2.579 57 K HA 0.634 4.951 4.320 -0.004 0.000 0.284 57 K C -0.831 175.877 176.600 0.180 0.000 0.990 57 K CA -0.869 55.614 56.287 0.326 0.000 0.880 57 K CB 2.487 35.046 32.500 0.098 0.000 1.488 57 K HN 0.740 nan 8.250 nan 0.000 0.425 58 R N 0.021 120.491 120.500 -0.050 0.000 2.766 58 R HA 0.366 4.703 4.340 -0.004 0.000 0.270 58 R C -1.119 175.112 176.300 -0.115 0.000 1.035 58 R CA -1.084 54.906 56.100 -0.184 0.000 0.911 58 R CB 1.194 31.195 30.300 -0.498 0.000 1.243 58 R HN 0.607 nan 8.270 nan 0.000 0.460 59 Q N 0.936 120.676 119.800 -0.101 0.000 2.241 59 Q HA 0.416 4.754 4.340 -0.004 0.000 0.254 59 Q C -0.686 175.257 176.000 -0.094 0.000 0.917 59 Q CA -0.631 55.137 55.803 -0.058 0.000 0.919 59 Q CB 2.299 31.021 28.738 -0.028 0.000 1.237 59 Q HN 0.771 nan 8.270 nan 0.000 0.434 60 T N -2.012 112.504 114.554 -0.064 0.000 2.903 60 T HA 0.194 4.541 4.350 -0.004 0.000 0.299 60 T C 0.856 175.542 174.700 -0.023 0.000 1.093 60 T CA -0.904 61.153 62.100 -0.071 0.000 1.002 60 T CB 1.008 69.814 68.868 -0.104 0.000 1.127 60 T HN 0.694 nan 8.240 nan 0.000 0.488 61 N N 1.569 120.254 118.700 -0.024 0.000 2.205 61 N HA -0.221 4.516 4.740 -0.004 0.000 0.186 61 N C 1.318 176.844 175.510 0.025 0.000 1.015 61 N CA 1.342 54.394 53.050 0.002 0.000 0.862 61 N CB -0.388 38.092 38.487 -0.012 0.000 0.986 61 N HN 0.793 nan 8.380 nan 0.000 0.429 62 Q N 0.263 120.061 119.800 -0.002 0.000 2.119 62 Q HA 0.093 4.431 4.340 -0.004 0.000 0.201 62 Q C 2.392 178.443 176.000 0.085 0.000 0.972 62 Q CA 0.912 56.723 55.803 0.013 0.000 0.847 62 Q CB -0.033 28.687 28.738 -0.029 0.000 0.903 62 Q HN 0.383 nan 8.270 nan 0.000 0.433 63 L N 0.573 121.830 121.223 0.057 0.000 2.093 63 L HA -0.227 4.110 4.340 -0.004 0.000 0.208 63 L C 2.679 179.616 176.870 0.112 0.000 1.085 63 L CA 1.187 56.080 54.840 0.089 0.000 0.755 63 L CB -0.390 41.719 42.059 0.084 0.000 0.904 63 L HN 0.327 nan 8.230 nan 0.000 0.435 64 Q N -0.430 119.426 119.800 0.093 0.000 2.061 64 Q HA -0.297 4.040 4.340 -0.004 0.000 0.204 64 Q C 2.294 178.366 176.000 0.118 0.000 0.984 64 Q CA 2.072 57.928 55.803 0.089 0.000 0.846 64 Q CB -0.322 28.456 28.738 0.067 0.000 0.902 64 Q HN 0.528 nan 8.270 nan 0.000 0.421 65 Y N 0.702 121.009 120.300 0.012 0.000 2.181 65 Y HA -0.213 4.335 4.550 -0.004 0.000 0.288 65 Y C 1.822 177.736 175.900 0.024 0.000 1.146 65 Y CA 1.602 59.706 58.100 0.007 0.000 1.164 65 Y CB -0.118 38.334 38.460 -0.013 0.000 0.982 65 Y HN 0.129 nan 8.280 nan 0.000 0.515 66 L N -0.702 120.636 121.223 0.192 0.000 2.191 66 L HA -0.210 4.127 4.340 -0.004 0.000 0.212 66 L C 2.191 179.131 176.870 0.116 0.000 1.103 66 L CA 0.868 55.797 54.840 0.147 0.000 0.769 66 L CB -0.472 41.709 42.059 0.203 0.000 0.908 66 L HN 0.356 nan 8.230 nan 0.000 0.438 67 L N -0.598 120.678 121.223 0.088 0.000 2.121 67 L HA -0.035 4.302 4.340 -0.004 0.000 0.200 67 L C 2.601 179.471 176.870 0.001 0.000 1.077 67 L CA 1.497 56.377 54.840 0.065 0.000 0.766 67 L CB -0.434 41.660 42.059 0.058 0.000 0.931 67 L HN 0.017 nan 8.230 nan 0.000 0.452 68 R N -1.185 119.295 120.500 -0.034 0.000 2.115 68 R HA -0.018 4.319 4.340 -0.004 0.000 0.226 68 R C 1.820 178.048 176.300 -0.119 0.000 1.100 68 R CA 1.358 57.423 56.100 -0.058 0.000 0.980 68 R CB -0.090 30.188 30.300 -0.036 0.000 0.875 68 R HN 0.324 nan 8.270 nan 0.000 0.445 69 V N -0.852 118.905 119.914 -0.261 0.000 2.735 69 V HA -0.054 4.063 4.120 -0.004 0.000 0.234 69 V C 2.075 178.008 176.094 -0.268 0.000 1.121 69 V CA 0.585 62.656 62.300 -0.382 0.000 1.160 69 V CB 0.021 31.311 31.823 -0.888 0.000 0.908 69 V HN -0.044 nan 8.190 nan 0.000 0.495 70 V N 0.581 120.322 119.914 -0.288 0.000 2.244 70 V HA -0.187 3.931 4.120 -0.004 0.000 0.244 70 V C 2.387 178.511 176.094 0.049 0.000 1.042 70 V CA 1.936 64.158 62.300 -0.130 0.000 1.006 70 V CB -0.613 31.125 31.823 -0.142 0.000 0.641 70 V HN 0.431 nan 8.190 nan 0.000 0.446 71 L N 0.456 121.786 121.223 0.178 0.000 2.012 71 L HA -0.200 4.137 4.340 -0.004 0.000 0.210 71 L C 2.477 179.502 176.870 0.258 0.000 1.073 71 L CA 2.298 57.340 54.840 0.338 0.000 0.748 71 L CB -0.927 41.308 42.059 0.293 0.000 0.891 71 L HN 0.399 nan 8.230 nan 0.000 0.431 72 K N -0.982 119.497 120.400 0.132 0.000 2.057 72 K HA -0.173 4.145 4.320 -0.004 0.000 0.207 72 K C 1.851 178.559 176.600 0.181 0.000 1.049 72 K CA 1.962 58.327 56.287 0.131 0.000 0.931 72 K CB 0.056 32.583 32.500 0.044 0.000 0.714 72 K HN 0.358 nan 8.250 nan 0.000 0.440 73 T N 1.609 116.237 114.554 0.124 0.000 2.737 73 T HA -0.110 4.237 4.350 -0.004 0.000 0.265 73 T C 1.740 176.558 174.700 0.197 0.000 1.038 73 T CA 1.070 63.245 62.100 0.124 0.000 1.144 73 T CB -0.066 68.838 68.868 0.059 0.000 0.866 73 T HN 0.061 nan 8.240 nan 0.000 0.434 74 L N 0.090 121.449 121.223 0.226 0.000 2.093 74 L HA 0.066 4.403 4.340 -0.004 0.000 0.208 74 L C 2.144 179.205 176.870 0.317 0.000 1.085 74 L CA 1.214 56.206 54.840 0.253 0.000 0.755 74 L CB -0.809 41.412 42.059 0.271 0.000 0.904 74 L HN 0.467 nan 8.230 nan 0.000 0.435 75 W N 1.908 123.313 121.300 0.173 0.000 2.363 75 W HA -0.232 4.426 4.660 -0.005 0.000 0.296 75 W C 2.095 178.715 176.519 0.169 0.000 1.212 75 W CA 1.955 59.400 57.345 0.167 0.000 1.260 75 W CB 0.076 29.616 29.460 0.134 0.000 1.131 75 W HN 0.361 nan 8.180 nan 0.000 0.530 76 K N -0.557 120.041 120.400 0.331 0.000 2.418 76 K HA -0.112 4.206 4.320 -0.004 0.000 0.195 76 K C 1.025 177.712 176.600 0.144 0.000 1.035 76 K CA 0.347 56.763 56.287 0.215 0.000 1.003 76 K CB -0.791 31.823 32.500 0.189 0.000 0.793 76 K HN -0.066 nan 8.250 nan 0.000 0.494 77 H N 2.937 122.053 119.070 0.078 0.000 2.871 77 H HA -0.063 4.490 4.556 -0.004 0.000 0.355 77 H C 0.916 176.268 175.328 0.039 0.000 1.092 77 H CA 1.074 57.144 56.048 0.036 0.000 1.420 77 H CB 1.213 31.008 29.762 0.054 0.000 1.400 77 H HN 0.414 nan 8.280 nan 0.000 0.604 78 Q N 2.787 122.417 119.800 -0.284 0.000 2.234 78 Q HA -0.141 4.196 4.340 -0.004 0.000 0.206 78 Q C 0.440 176.669 176.000 0.383 0.000 0.980 78 Q CA 1.614 57.388 55.803 -0.049 0.000 0.869 78 Q CB -0.065 28.486 28.738 -0.312 0.000 0.912 78 Q HN 0.406 nan 8.270 nan 0.000 0.436 79 F N 0.030 120.277 119.950 0.494 0.000 2.641 79 F HA 0.494 5.018 4.527 -0.005 0.000 0.302 79 F C 1.795 177.673 175.800 0.130 0.000 1.098 79 F CA -0.813 57.364 58.000 0.295 0.000 1.318 79 F CB -0.218 38.950 39.000 0.279 0.000 1.035 79 F HN 0.188 nan 8.300 nan 0.000 0.551 80 A N 1.188 124.203 122.820 0.325 0.000 1.968 80 A HA -0.129 4.188 4.320 -0.004 0.000 0.217 80 A C 2.099 179.688 177.584 0.009 0.000 1.169 80 A CA 1.165 53.296 52.037 0.155 0.000 0.638 80 A CB -1.167 17.842 19.000 0.015 0.000 0.812 80 A HN 0.620 nan 8.150 nan 0.000 0.446 81 W N 0.316 121.622 121.300 0.011 0.000 2.325 81 W HA -0.101 4.559 4.660 -0.000 0.000 0.299 81 W C -1.544 174.880 176.519 -0.159 0.000 1.215 81 W CA 1.503 58.779 57.345 -0.115 0.000 1.244 81 W CB -2.318 27.095 29.460 -0.079 0.000 1.140 81 W HN 0.288 nan 8.180 nan 0.000 0.523 82 P HA -0.093 nan 4.420 nan 0.000 0.223 82 P C 0.935 177.756 177.300 -0.799 0.000 1.151 82 P CA 1.452 63.970 63.100 -0.970 0.000 0.787 82 P CB -0.563 30.253 31.700 -1.474 0.000 0.788 83 F N -1.329 118.452 119.950 -0.282 0.000 2.695 83 F HA 0.218 4.742 4.527 -0.004 0.000 0.303 83 F C 1.915 177.617 175.800 -0.164 0.000 1.091 83 F CA 0.196 58.075 58.000 -0.202 0.000 1.300 83 F CB -0.536 38.357 39.000 -0.177 0.000 1.071 83 F HN -0.131 nan 8.300 nan 0.000 0.578 84 Q N 0.641 120.378 119.800 -0.105 0.000 2.444 84 Q HA 0.020 4.358 4.340 -0.004 0.000 0.206 84 Q C 0.350 176.384 176.000 0.056 0.000 0.948 84 Q CA 0.330 56.024 55.803 -0.182 0.000 0.946 84 Q CB 0.274 28.698 28.738 -0.524 0.000 1.027 84 Q HN 0.364 nan 8.270 nan 0.000 0.513 85 Q N -1.159 118.651 119.800 0.016 0.000 2.575 85 Q HA 0.436 4.773 4.340 -0.004 0.000 0.290 85 Q C -3.114 172.876 176.000 -0.017 0.000 0.963 85 Q CA -2.642 53.179 55.803 0.030 0.000 0.783 85 Q CB 0.453 29.208 28.738 0.029 0.000 1.467 85 Q HN -0.254 nan 8.270 nan 0.000 0.402 86 P HA 0.026 nan 4.420 nan 0.000 0.266 86 P C -0.236 177.029 177.300 -0.060 0.000 1.193 86 P CA -0.206 62.890 63.100 -0.007 0.000 0.770 86 P CB 0.378 32.089 31.700 0.018 0.000 0.836 87 V N 3.340 123.180 119.914 -0.123 0.000 2.509 87 V HA -0.074 4.044 4.120 -0.004 0.000 0.297 87 V C 0.916 176.923 176.094 -0.144 0.000 1.014 87 V CA 0.741 62.850 62.300 -0.319 0.000 1.127 87 V CB -0.255 31.060 31.823 -0.848 0.000 0.925 87 V HN 0.550 nan 8.190 nan 0.000 0.480 88 D N 4.880 125.196 120.400 -0.140 0.000 2.468 88 D HA 0.347 4.984 4.640 -0.004 0.000 0.218 88 D C 0.923 177.172 176.300 -0.085 0.000 1.155 88 D CA 0.113 54.079 54.000 -0.057 0.000 0.924 88 D CB 1.352 42.125 40.800 -0.045 0.000 1.029 88 D HN 0.596 nan 8.370 nan 0.000 0.515 89 A N 3.132 125.935 122.820 -0.028 0.000 2.067 89 A HA -0.077 4.241 4.320 -0.004 0.000 0.219 89 A C 2.085 179.670 177.584 0.002 0.000 1.158 89 A CA 0.799 52.805 52.037 -0.051 0.000 0.661 89 A CB -0.003 19.039 19.000 0.070 0.000 0.801 89 A HN 0.468 nan 8.150 nan 0.000 0.452 90 V N 0.183 120.109 119.914 0.020 0.000 2.255 90 V HA -0.171 3.947 4.120 -0.004 0.000 0.243 90 V C 2.433 178.526 176.094 -0.001 0.000 1.038 90 V CA 1.904 64.213 62.300 0.016 0.000 1.008 90 V CB -0.537 31.295 31.823 0.015 0.000 0.645 90 V HN 0.366 nan 8.190 nan 0.000 0.449 91 K N 0.254 120.647 120.400 -0.012 0.000 2.147 91 K HA 0.012 4.330 4.320 -0.004 0.000 0.205 91 K C 1.865 178.453 176.600 -0.020 0.000 1.049 91 K CA 1.199 57.477 56.287 -0.015 0.000 0.936 91 K CB -0.482 32.008 32.500 -0.017 0.000 0.722 91 K HN 0.404 nan 8.250 nan 0.000 0.446 92 L N 0.596 121.796 121.223 -0.039 0.000 2.591 92 L HA 0.042 4.380 4.340 -0.004 0.000 0.228 92 L C 0.131 176.989 176.870 -0.020 0.000 1.133 92 L CA -0.217 54.597 54.840 -0.043 0.000 0.880 92 L CB -0.611 41.390 42.059 -0.097 0.000 1.033 92 L HN 0.220 nan 8.230 nan 0.000 0.450 93 N N 1.283 119.979 118.700 -0.007 0.000 2.708 93 N HA -0.214 4.523 4.740 -0.004 0.000 0.255 93 N C -0.672 174.858 175.510 0.033 0.000 1.046 93 N CA 0.513 53.572 53.050 0.015 0.000 0.715 93 N CB -1.124 37.374 38.487 0.018 0.000 0.895 93 N HN 0.318 nan 8.380 nan 0.000 0.545 94 L N 0.764 122.002 121.223 0.025 0.000 2.679 94 L HA 0.333 4.670 4.340 -0.004 0.000 0.238 94 L C -1.228 175.693 176.870 0.085 0.000 1.330 94 L CA -1.356 53.523 54.840 0.065 0.000 0.935 94 L CB 1.034 43.074 42.059 -0.032 0.000 1.243 94 L HN 0.089 nan 8.230 nan 0.000 0.484 95 P HA -0.160 nan 4.420 nan 0.000 0.225 95 P C 0.636 178.006 177.300 0.117 0.000 1.148 95 P CA 1.082 64.240 63.100 0.097 0.000 0.779 95 P CB 0.189 31.933 31.700 0.073 0.000 0.780 96 D N -1.774 118.710 120.400 0.140 0.000 2.340 96 D HA -0.158 4.479 4.640 -0.004 0.000 0.220 96 D C 1.867 178.246 176.300 0.133 0.000 1.039 96 D CA -0.107 53.980 54.000 0.144 0.000 0.866 96 D CB -1.212 39.681 40.800 0.156 0.000 0.913 96 D HN 0.156 nan 8.370 nan 0.000 0.523 97 Y N 0.763 121.009 120.300 -0.091 0.000 2.097 97 Y HA -0.244 4.304 4.550 -0.003 0.000 0.282 97 Y C 1.177 176.855 175.900 -0.370 0.000 1.152 97 Y CA 1.691 59.521 58.100 -0.450 0.000 1.136 97 Y CB -0.235 37.722 38.460 -0.838 0.000 0.975 97 Y HN -0.121 nan 8.280 nan 0.000 0.498 98 Y N 0.058 120.387 120.300 0.048 0.000 2.490 98 Y HA 0.056 4.603 4.550 -0.005 0.000 0.281 98 Y C 1.811 177.696 175.900 -0.025 0.000 1.174 98 Y CA 0.033 58.134 58.100 0.001 0.000 1.295 98 Y CB -0.047 38.458 38.460 0.075 0.000 1.062 98 Y HN 0.010 nan 8.280 nan 0.000 0.522 99 K N -0.196 120.255 120.400 0.084 0.000 2.243 99 K HA 0.115 4.432 4.320 -0.004 0.000 0.201 99 K C 1.585 178.188 176.600 0.005 0.000 1.051 99 K CA 0.880 57.198 56.287 0.050 0.000 0.970 99 K CB 0.151 32.683 32.500 0.054 0.000 0.755 99 K HN 0.408 nan 8.250 nan 0.000 0.465 100 I N 0.365 120.904 120.570 -0.051 0.000 2.810 100 I HA -0.025 4.142 4.170 -0.004 0.000 0.262 100 I C 0.386 176.423 176.117 -0.133 0.000 1.131 100 I CA 0.243 61.502 61.300 -0.068 0.000 1.453 100 I CB 0.399 38.391 38.000 -0.014 0.000 1.161 100 I HN -0.126 nan 8.210 nan 0.000 0.444 101 I N 2.556 122.952 120.570 -0.291 0.000 2.307 101 I HA 0.129 4.296 4.170 -0.004 0.000 0.287 101 I C 0.593 176.675 176.117 -0.059 0.000 1.054 101 I CA 0.072 61.197 61.300 -0.291 0.000 1.218 101 I CB 0.826 38.395 38.000 -0.718 0.000 1.398 101 I HN 0.111 nan 8.210 nan 0.000 0.475 102 K N 2.945 123.341 120.400 -0.007 0.000 2.367 102 K HA 0.173 4.490 4.320 -0.004 0.000 0.194 102 K C 0.346 176.977 176.600 0.052 0.000 1.027 102 K CA 0.336 56.649 56.287 0.043 0.000 1.075 102 K CB 0.339 32.855 32.500 0.025 0.000 0.845 102 K HN 0.374 nan 8.250 nan 0.000 0.529 103 T N 3.593 118.174 114.554 0.044 0.000 3.327 103 T HA 0.270 4.617 4.350 -0.004 0.000 0.373 103 T C -2.749 171.989 174.700 0.064 0.000 1.589 103 T CA -1.563 60.566 62.100 0.049 0.000 1.497 103 T CB 1.559 70.448 68.868 0.035 0.000 1.032 103 T HN -0.111 nan 8.240 nan 0.000 0.640 104 P HA 0.482 nan 4.420 nan 0.000 0.269 104 P C -0.453 176.892 177.300 0.075 0.000 1.209 104 P CA -0.551 62.649 63.100 0.168 0.000 0.776 104 P CB 0.520 32.420 31.700 0.334 0.000 0.876 105 M N 2.175 121.804 119.600 0.047 0.000 2.534 105 M HA 0.410 4.887 4.480 -0.004 0.000 0.280 105 M C -2.194 174.082 176.300 -0.040 0.000 1.217 105 M CA -0.459 54.828 55.300 -0.023 0.000 0.893 105 M CB 2.051 34.610 32.600 -0.069 0.000 1.730 105 M HN 0.514 nan 8.290 nan 0.000 0.483 106 D N 3.188 123.549 120.400 -0.066 0.000 2.599 106 D HA 0.314 4.952 4.640 -0.004 0.000 0.252 106 D C -0.176 176.089 176.300 -0.059 0.000 1.232 106 D CA -0.527 53.451 54.000 -0.036 0.000 0.819 106 D CB 0.987 41.791 40.800 0.006 0.000 1.401 106 D HN 0.745 nan 8.370 nan 0.000 0.429 107 M N 0.374 119.991 119.600 0.029 0.000 2.319 107 M HA 0.048 4.525 4.480 -0.004 0.000 0.265 107 M C 2.040 178.521 176.300 0.301 0.000 1.068 107 M CA 1.584 56.956 55.300 0.122 0.000 1.118 107 M CB -0.300 32.489 32.600 0.314 0.000 1.395 107 M HN 0.686 nan 8.290 nan 0.000 0.435 108 G N 0.500 109.500 108.800 0.334 0.000 2.446 108 G HA2 -0.213 3.744 3.960 -0.004 0.000 0.217 108 G HA3 -0.213 3.744 3.960 -0.004 0.000 0.217 108 G C 1.474 176.410 174.900 0.061 0.000 1.168 108 G CA 1.589 46.861 45.100 0.287 0.000 0.771 108 G HN 0.343 nan 8.290 nan 0.000 0.551 109 T N 1.288 115.842 114.554 0.001 0.000 2.708 109 T HA -0.067 4.280 4.350 -0.004 0.000 0.266 109 T C 2.408 177.033 174.700 -0.125 0.000 1.037 109 T CA 1.144 63.191 62.100 -0.090 0.000 1.146 109 T CB -0.181 68.625 68.868 -0.103 0.000 0.865 109 T HN 0.255 nan 8.240 nan 0.000 0.435 110 I N 0.741 121.243 120.570 -0.113 0.000 2.226 110 I HA -0.176 3.992 4.170 -0.004 0.000 0.245 110 I C 2.618 178.712 176.117 -0.040 0.000 1.100 110 I CA 1.283 62.519 61.300 -0.106 0.000 1.374 110 I CB -0.330 37.454 38.000 -0.359 0.000 1.057 110 I HN 0.190 nan 8.210 nan 0.000 0.413 111 K N 1.470 121.832 120.400 -0.065 0.000 2.044 111 K HA -0.241 4.077 4.320 -0.004 0.000 0.210 111 K C 2.152 178.681 176.600 -0.117 0.000 1.049 111 K CA 1.705 57.913 56.287 -0.131 0.000 0.927 111 K CB 0.001 32.284 32.500 -0.361 0.000 0.713 111 K HN 0.194 nan 8.250 nan 0.000 0.443 112 K N 0.095 120.423 120.400 -0.121 0.000 2.057 112 K HA -0.134 4.183 4.320 -0.004 0.000 0.207 112 K C 2.299 178.818 176.600 -0.135 0.000 1.049 112 K CA 1.449 57.664 56.287 -0.120 0.000 0.931 112 K CB -0.106 32.321 32.500 -0.122 0.000 0.714 112 K HN 0.161 nan 8.250 nan 0.000 0.440 113 R N 0.754 121.134 120.500 -0.201 0.000 2.091 113 R HA -0.125 4.212 4.340 -0.004 0.000 0.238 113 R C 2.379 178.617 176.300 -0.103 0.000 1.136 113 R CA 1.303 57.215 56.100 -0.312 0.000 0.959 113 R CB -0.397 29.520 30.300 -0.638 0.000 0.856 113 R HN 0.156 nan 8.270 nan 0.000 0.437 114 L N 0.333 121.598 121.223 0.069 0.000 2.044 114 L HA -0.149 4.189 4.340 -0.004 0.000 0.205 114 L C 2.219 179.132 176.870 0.072 0.000 1.075 114 L CA 1.400 56.343 54.840 0.172 0.000 0.747 114 L CB -0.316 41.857 42.059 0.190 0.000 0.903 114 L HN 0.198 nan 8.230 nan 0.000 0.435 115 E N 0.031 120.235 120.200 0.007 0.000 2.153 115 E HA -0.169 4.178 4.350 -0.004 0.000 0.194 115 E C 1.148 177.746 176.600 -0.003 0.000 0.988 115 E CA 0.966 57.358 56.400 -0.013 0.000 0.811 115 E CB -0.035 29.633 29.700 -0.054 0.000 0.746 115 E HN 0.420 nan 8.360 nan 0.000 0.466 116 N N 0.979 119.676 118.700 -0.006 0.000 2.322 116 N HA 0.010 4.747 4.740 -0.004 0.000 0.194 116 N C -0.665 174.869 175.510 0.040 0.000 1.126 116 N CA 0.085 53.140 53.050 0.007 0.000 0.845 116 N CB 0.210 38.693 38.487 -0.007 0.000 0.976 116 N HN 0.048 nan 8.380 nan 0.000 0.475 117 N N 0.418 119.151 118.700 0.054 0.000 2.688 117 N HA -0.271 4.466 4.740 -0.004 0.000 0.258 117 N C 0.131 175.691 175.510 0.085 0.000 1.016 117 N CA 0.347 53.443 53.050 0.077 0.000 0.747 117 N CB -1.522 36.997 38.487 0.053 0.000 0.895 117 N HN 0.513 nan 8.380 nan 0.000 0.543 118 Y N -0.283 119.944 120.300 -0.122 0.000 2.420 118 Y HA 0.034 4.581 4.550 -0.004 0.000 0.292 118 Y C 0.380 176.211 175.900 -0.115 0.000 1.119 118 Y CA 0.730 58.713 58.100 -0.195 0.000 1.229 118 Y CB 0.274 38.497 38.460 -0.394 0.000 1.026 118 Y HN 0.198 nan 8.280 nan 0.000 0.554 119 Y N -0.594 119.797 120.300 0.150 0.000 2.307 119 Y HA -0.001 4.546 4.550 -0.004 0.000 0.324 119 Y C 1.075 177.050 175.900 0.125 0.000 1.238 119 Y CA -0.922 57.252 58.100 0.124 0.000 1.280 119 Y CB 0.293 38.852 38.460 0.164 0.000 1.248 119 Y HN 0.225 nan 8.280 nan 0.000 0.508 120 W N 2.651 124.038 121.300 0.145 0.000 2.576 120 W HA -0.011 4.646 4.660 -0.005 0.000 0.275 120 W C -0.716 175.850 176.519 0.079 0.000 1.241 120 W CA 1.230 58.617 57.345 0.071 0.000 1.328 120 W CB 0.398 29.874 29.460 0.027 0.000 1.092 120 W HN 0.814 nan 8.180 nan 0.000 0.586 121 N N -1.883 116.929 118.700 0.186 0.000 2.825 121 N HA 0.322 5.059 4.740 -0.004 0.000 0.253 121 N C 0.225 175.750 175.510 0.025 0.000 1.426 121 N CA 0.136 53.214 53.050 0.047 0.000 0.851 121 N CB 0.601 39.159 38.487 0.118 0.000 1.470 121 N HN -0.189 nan 8.380 nan 0.000 0.517 122 A N -0.180 122.637 122.820 -0.004 0.000 1.940 122 A HA -0.231 4.087 4.320 -0.004 0.000 0.219 122 A C 1.868 179.449 177.584 -0.006 0.000 1.176 122 A CA 2.021 54.047 52.037 -0.018 0.000 0.631 122 A CB -1.032 17.968 19.000 0.001 0.000 0.814 122 A HN 0.814 nan 8.150 nan 0.000 0.446 123 Q N -0.213 119.609 119.800 0.036 0.000 2.096 123 Q HA -0.260 4.077 4.340 -0.004 0.000 0.204 123 Q C 1.865 177.901 176.000 0.059 0.000 0.982 123 Q CA 2.002 57.843 55.803 0.063 0.000 0.850 123 Q CB -0.198 28.588 28.738 0.080 0.000 0.901 123 Q HN 0.795 nan 8.270 nan 0.000 0.422 124 E N -0.313 119.917 120.200 0.050 0.000 2.085 124 E HA -0.217 4.131 4.350 -0.004 0.000 0.194 124 E C 2.248 178.801 176.600 -0.079 0.000 0.994 124 E CA 1.204 57.652 56.400 0.080 0.000 0.801 124 E CB -0.268 29.585 29.700 0.256 0.000 0.743 124 E HN 0.463 nan 8.360 nan 0.000 0.453 125 C N 0.616 119.643 119.300 -0.455 0.000 2.466 125 C HA -0.034 4.423 4.460 -0.004 0.000 0.278 125 C C 2.576 177.602 174.990 0.060 0.000 1.288 125 C CA 0.181 58.850 59.018 -0.582 0.000 1.722 125 C CB -0.881 26.357 27.740 -0.837 0.000 2.017 125 C HN 0.352 nan 8.230 nan 0.000 0.488 126 I N 1.016 121.694 120.570 0.179 0.000 2.194 126 I HA -0.290 3.877 4.170 -0.004 0.000 0.246 126 I C 2.781 179.081 176.117 0.305 0.000 1.093 126 I CA 2.259 63.792 61.300 0.389 0.000 1.355 126 I CB -0.705 37.464 38.000 0.282 0.000 1.046 126 I HN 0.565 nan 8.210 nan 0.000 0.413 127 Q N 0.857 120.761 119.800 0.173 0.000 2.084 127 Q HA -0.263 4.074 4.340 -0.004 0.000 0.202 127 Q C 1.686 177.741 176.000 0.090 0.000 0.978 127 Q CA 1.979 57.862 55.803 0.134 0.000 0.844 127 Q CB -0.004 28.802 28.738 0.113 0.000 0.898 127 Q HN 0.446 nan 8.270 nan 0.000 0.426 128 D N -0.169 120.270 120.400 0.064 0.000 2.097 128 D HA -0.147 4.491 4.640 -0.004 0.000 0.195 128 D C 1.653 177.847 176.300 -0.176 0.000 0.989 128 D CA 1.051 55.028 54.000 -0.037 0.000 0.827 128 D CB -0.410 40.373 40.800 -0.029 0.000 0.966 128 D HN 0.261 nan 8.370 nan 0.000 0.456 129 F N 1.377 121.214 119.950 -0.188 0.000 2.095 129 F HA -0.155 4.369 4.527 -0.005 0.000 0.298 129 F C 2.302 177.768 175.800 -0.558 0.000 1.104 129 F CA 0.978 58.665 58.000 -0.521 0.000 1.232 129 F CB -0.463 38.103 39.000 -0.722 0.000 0.987 129 F HN -0.046 nan 8.300 nan 0.000 0.475 130 N N -0.459 118.236 118.700 -0.009 0.000 2.188 130 N HA -0.125 4.612 4.740 -0.004 0.000 0.184 130 N C 1.855 177.387 175.510 0.036 0.000 1.018 130 N CA 1.761 54.876 53.050 0.109 0.000 0.858 130 N CB -0.819 37.779 38.487 0.186 0.000 0.989 130 N HN 0.227 nan 8.380 nan 0.000 0.426 131 T N 1.845 116.390 114.554 -0.015 0.000 2.684 131 T HA -0.146 4.201 4.350 -0.004 0.000 0.267 131 T C 1.935 176.581 174.700 -0.090 0.000 1.036 131 T CA 1.088 63.172 62.100 -0.026 0.000 1.148 131 T CB -0.155 68.704 68.868 -0.014 0.000 0.863 131 T HN 0.257 nan 8.240 nan 0.000 0.436 132 M N 0.111 119.583 119.600 -0.214 0.000 2.065 132 M HA -0.138 4.339 4.480 -0.004 0.000 0.259 132 M C 1.768 177.889 176.300 -0.298 0.000 1.069 132 M CA 1.951 57.081 55.300 -0.283 0.000 1.110 132 M CB -0.305 32.011 32.600 -0.473 0.000 1.328 132 M HN 0.195 nan 8.290 nan 0.000 0.405 133 F N 0.366 120.165 119.950 -0.252 0.000 2.102 133 F HA -0.172 4.353 4.527 -0.005 0.000 0.298 133 F C 2.602 178.048 175.800 -0.590 0.000 1.105 133 F CA 1.860 59.568 58.000 -0.487 0.000 1.239 133 F CB -1.649 37.144 39.000 -0.345 0.000 0.991 133 F HN 0.177 nan 8.300 nan 0.000 0.474 134 T N 0.101 114.633 114.554 -0.037 0.000 2.746 134 T HA -0.176 4.171 4.350 -0.004 0.000 0.267 134 T C 1.801 176.507 174.700 0.010 0.000 1.039 134 T CA 1.493 63.629 62.100 0.060 0.000 1.142 134 T CB -0.389 68.545 68.868 0.109 0.000 0.866 134 T HN 0.139 nan 8.240 nan 0.000 0.444 135 N N 0.759 119.446 118.700 -0.022 0.000 2.104 135 N HA -0.107 4.630 4.740 -0.004 0.000 0.190 135 N C 2.129 177.663 175.510 0.040 0.000 1.024 135 N CA 0.952 54.001 53.050 -0.002 0.000 0.853 135 N CB -1.047 37.444 38.487 0.005 0.000 1.008 135 N HN 0.406 nan 8.380 nan 0.000 0.424 136 C N 0.446 119.737 119.300 -0.015 0.000 2.429 136 C HA -0.108 4.349 4.460 -0.004 0.000 0.277 136 C C 2.347 177.407 174.990 0.117 0.000 1.262 136 C CA 0.439 59.488 59.018 0.052 0.000 1.733 136 C CB -1.353 26.391 27.740 0.006 0.000 2.010 136 C HN 0.395 nan 8.230 nan 0.000 0.483 137 Y N 0.940 121.323 120.300 0.139 0.000 2.314 137 Y HA 0.076 4.623 4.550 -0.004 0.000 0.293 137 Y C 2.297 178.235 175.900 0.064 0.000 1.129 137 Y CA 0.875 59.028 58.100 0.088 0.000 1.201 137 Y CB -0.954 37.546 38.460 0.067 0.000 0.999 137 Y HN 0.302 nan 8.280 nan 0.000 0.541 138 I N -1.442 119.247 120.570 0.199 0.000 2.179 138 I HA -0.350 3.818 4.170 -0.004 0.000 0.242 138 I C 2.246 178.416 176.117 0.089 0.000 1.088 138 I CA 1.737 63.106 61.300 0.114 0.000 1.357 138 I CB -0.429 37.613 38.000 0.070 0.000 1.051 138 I HN 0.138 nan 8.210 nan 0.000 0.409 139 Y N 1.632 121.930 120.300 -0.004 0.000 2.263 139 Y HA -0.013 4.534 4.550 -0.004 0.000 0.292 139 Y C 1.552 177.469 175.900 0.028 0.000 1.130 139 Y CA 0.872 58.957 58.100 -0.024 0.000 1.179 139 Y CB 0.009 38.457 38.460 -0.021 0.000 0.998 139 Y HN 0.152 nan 8.280 nan 0.000 0.532 140 N N -0.408 118.340 118.700 0.080 0.000 2.566 140 N HA 0.189 4.926 4.740 -0.004 0.000 0.299 140 N C -1.004 174.512 175.510 0.011 0.000 1.277 140 N CA -0.413 52.651 53.050 0.023 0.000 0.965 140 N CB 1.029 39.599 38.487 0.137 0.000 1.142 140 N HN -0.240 nan 8.380 nan 0.000 0.596 141 K N 0.555 120.962 120.400 0.012 0.000 2.328 141 K HA 0.513 4.830 4.320 -0.004 0.000 0.246 141 K C -2.558 174.051 176.600 0.015 0.000 0.955 141 K CA -1.555 54.732 56.287 -0.001 0.000 0.817 141 K CB 1.598 34.083 32.500 -0.025 0.000 1.208 141 K HN 0.432 nan 8.250 nan 0.000 0.432 142 P HA 0.101 nan 4.420 nan 0.000 0.266 142 P C 0.884 178.179 177.300 -0.010 0.000 1.195 142 P CA 1.261 64.351 63.100 -0.018 0.000 0.768 142 P CB 0.328 32.008 31.700 -0.035 0.000 0.838 143 G N 1.661 110.456 108.800 -0.008 0.000 2.234 143 G HA2 -0.229 3.728 3.960 -0.004 0.000 0.260 143 G HA3 -0.229 3.728 3.960 -0.004 0.000 0.260 143 G C 0.105 175.006 174.900 0.002 0.000 0.987 143 G CA -0.068 45.030 45.100 -0.004 0.000 0.625 143 G HN 0.514 nan 8.290 nan 0.000 0.532 144 D N 1.012 121.418 120.400 0.011 0.000 2.449 144 D HA 0.271 4.909 4.640 -0.004 0.000 0.236 144 D C 1.402 177.700 176.300 -0.003 0.000 1.149 144 D CA -0.163 53.843 54.000 0.009 0.000 0.878 144 D CB 0.441 41.255 40.800 0.024 0.000 1.198 144 D HN 0.109 nan 8.370 nan 0.000 0.446 145 D N 0.940 121.325 120.400 -0.024 0.000 2.133 145 D HA -0.192 4.445 4.640 -0.004 0.000 0.192 145 D C 1.901 178.139 176.300 -0.104 0.000 1.001 145 D CA 0.827 54.783 54.000 -0.073 0.000 0.844 145 D CB -0.052 40.706 40.800 -0.069 0.000 0.944 145 D HN 0.338 nan 8.370 nan 0.000 0.447 146 I N 0.405 120.936 120.570 -0.064 0.000 2.361 146 I HA -0.198 3.970 4.170 -0.004 0.000 0.251 146 I C 2.124 178.294 176.117 0.089 0.000 1.133 146 I CA 0.837 62.105 61.300 -0.052 0.000 1.413 146 I CB -0.056 37.901 38.000 -0.071 0.000 1.073 146 I HN -0.175 nan 8.210 nan 0.000 0.424 147 V N 0.476 120.457 119.914 0.112 0.000 2.358 147 V HA -0.260 3.858 4.120 -0.004 0.000 0.246 147 V C 2.483 178.670 176.094 0.155 0.000 1.047 147 V CA 1.865 64.297 62.300 0.220 0.000 1.035 147 V CB -0.635 31.304 31.823 0.192 0.000 0.658 147 V HN 0.390 nan 8.190 nan 0.000 0.452 148 L N -1.122 120.125 121.223 0.040 0.000 2.083 148 L HA -0.235 4.102 4.340 -0.004 0.000 0.209 148 L C 2.521 179.382 176.870 -0.016 0.000 1.083 148 L CA 1.737 56.579 54.840 0.002 0.000 0.752 148 L CB -0.524 41.511 42.059 -0.041 0.000 0.899 148 L HN 0.319 nan 8.230 nan 0.000 0.433 149 M N -0.537 118.988 119.600 -0.124 0.000 2.077 149 M HA -0.171 4.306 4.480 -0.004 0.000 0.261 149 M C 2.609 178.955 176.300 0.076 0.000 1.070 149 M CA 1.897 57.128 55.300 -0.115 0.000 1.125 149 M CB -0.561 31.916 32.600 -0.205 0.000 1.339 149 M HN 0.299 nan 8.290 nan 0.000 0.409 150 A N 0.420 123.304 122.820 0.107 0.000 1.917 150 A HA -0.221 4.096 4.320 -0.004 0.000 0.219 150 A C 1.928 179.484 177.584 -0.047 0.000 1.182 150 A CA 2.053 54.060 52.037 -0.050 0.000 0.633 150 A CB -0.824 18.204 19.000 0.046 0.000 0.819 150 A HN 0.565 nan 8.150 nan 0.000 0.448 151 E N -0.435 119.811 120.200 0.077 0.000 2.077 151 E HA -0.104 4.244 4.350 -0.004 0.000 0.193 151 E C 2.337 178.904 176.600 -0.056 0.000 0.989 151 E CA 0.935 57.337 56.400 0.004 0.000 0.800 151 E CB -0.296 29.412 29.700 0.012 0.000 0.746 151 E HN 0.642 nan 8.360 nan 0.000 0.452 152 A N 1.134 123.962 122.820 0.013 0.000 1.877 152 A HA -0.170 4.148 4.320 -0.004 0.000 0.216 152 A C 2.189 179.678 177.584 -0.159 0.000 1.186 152 A CA 1.109 53.153 52.037 0.011 0.000 0.620 152 A CB -0.645 18.491 19.000 0.226 0.000 0.822 152 A HN 0.130 nan 8.150 nan 0.000 0.443 153 L N -1.015 120.081 121.223 -0.211 0.000 2.046 153 L HA -0.188 4.149 4.340 -0.004 0.000 0.208 153 L C 2.685 179.458 176.870 -0.162 0.000 1.077 153 L CA 1.818 56.542 54.840 -0.194 0.000 0.747 153 L CB -0.525 41.477 42.059 -0.096 0.000 0.896 153 L HN 0.575 nan 8.230 nan 0.000 0.432 154 E N 0.641 120.550 120.200 -0.485 0.000 2.110 154 E HA -0.279 4.068 4.350 -0.004 0.000 0.193 154 E C 2.215 178.693 176.600 -0.204 0.000 0.988 154 E CA 1.153 57.109 56.400 -0.740 0.000 0.804 154 E CB 0.122 29.156 29.700 -1.109 0.000 0.745 154 E HN 0.289 nan 8.360 nan 0.000 0.458 155 K N 0.467 120.783 120.400 -0.141 0.000 2.032 155 K HA -0.182 4.135 4.320 -0.004 0.000 0.209 155 K C 2.197 178.785 176.600 -0.021 0.000 1.048 155 K CA 1.428 57.680 56.287 -0.058 0.000 0.927 155 K CB -0.132 32.347 32.500 -0.036 0.000 0.712 155 K HN 0.167 nan 8.250 nan 0.000 0.441 156 L N 0.117 121.334 121.223 -0.011 0.000 2.056 156 L HA -0.147 4.190 4.340 -0.004 0.000 0.207 156 L C 2.424 179.316 176.870 0.036 0.000 1.078 156 L CA 1.025 55.876 54.840 0.018 0.000 0.749 156 L CB -0.490 41.589 42.059 0.034 0.000 0.901 156 L HN 0.228 nan 8.230 nan 0.000 0.433 157 F N 0.793 120.680 119.950 -0.105 0.000 2.095 157 F HA -0.265 4.259 4.527 -0.004 0.000 0.298 157 F C 2.152 177.895 175.800 -0.094 0.000 1.104 157 F CA 1.669 59.592 58.000 -0.129 0.000 1.232 157 F CB -0.232 38.718 39.000 -0.084 0.000 0.987 157 F HN -0.121 nan 8.300 nan 0.000 0.475 158 L N -0.122 121.057 121.223 -0.073 0.000 2.056 158 L HA -0.229 4.109 4.340 -0.004 0.000 0.207 158 L C 2.579 179.361 176.870 -0.148 0.000 1.078 158 L CA 1.494 56.243 54.840 -0.152 0.000 0.749 158 L CB -0.843 41.199 42.059 -0.028 0.000 0.901 158 L HN 0.206 nan 8.230 nan 0.000 0.433 159 Q N -0.252 119.497 119.800 -0.085 0.000 2.096 159 Q HA -0.212 4.125 4.340 -0.004 0.000 0.204 159 Q C 2.199 178.161 176.000 -0.062 0.000 0.982 159 Q CA 1.292 57.060 55.803 -0.058 0.000 0.850 159 Q CB 0.005 28.727 28.738 -0.026 0.000 0.901 159 Q HN 0.318 nan 8.270 nan 0.000 0.422 160 K N 0.380 120.727 120.400 -0.089 0.000 2.062 160 K HA -0.077 4.241 4.320 -0.004 0.000 0.205 160 K C 1.944 178.541 176.600 -0.005 0.000 1.051 160 K CA 0.695 56.964 56.287 -0.029 0.000 0.941 160 K CB -0.323 32.123 32.500 -0.089 0.000 0.719 160 K HN 0.151 nan 8.250 nan 0.000 0.440 161 I N 2.399 122.825 120.570 -0.240 0.000 2.493 161 I HA -0.227 3.941 4.170 -0.004 0.000 0.254 161 I C 1.830 177.846 176.117 -0.168 0.000 1.160 161 I CA 0.845 61.986 61.300 -0.266 0.000 1.445 161 I CB -0.383 37.256 38.000 -0.602 0.000 1.086 161 I HN 0.160 nan 8.210 nan 0.000 0.433 162 N N 0.985 119.604 118.700 -0.136 0.000 2.348 162 N HA -0.197 4.541 4.740 -0.004 0.000 0.185 162 N C 1.064 176.518 175.510 -0.093 0.000 1.019 162 N CA 1.411 54.403 53.050 -0.097 0.000 0.880 162 N CB 0.002 38.446 38.487 -0.071 0.000 0.965 162 N HN 0.444 nan 8.380 nan 0.000 0.437 163 E N -0.419 119.730 120.200 -0.086 0.000 2.585 163 E HA 0.051 4.399 4.350 -0.004 0.000 0.206 163 E C -0.633 175.735 176.600 -0.386 0.000 1.007 163 E CA -0.503 55.819 56.400 -0.129 0.000 1.028 163 E CB 0.270 29.959 29.700 -0.018 0.000 1.087 163 E HN 0.233 nan 8.360 nan 0.000 0.455 164 L N 3.746 124.717 121.223 -0.419 0.000 2.601 164 L HA 0.045 4.382 4.340 -0.004 0.000 0.277 164 L C -2.046 174.531 176.870 -0.489 0.000 1.219 164 L CA -0.921 53.539 54.840 -0.634 0.000 0.915 164 L CB 0.133 42.013 42.059 -0.299 0.000 1.160 164 L HN -0.067 nan 8.230 nan 0.000 0.494 165 P HA 0.098 nan 4.420 nan 0.000 0.274 165 P C -0.643 176.546 177.300 -0.185 0.000 1.231 165 P CA -0.431 62.490 63.100 -0.298 0.000 0.790 165 P CB 0.282 31.832 31.700 -0.251 0.000 0.951 166 T N 1.520 115.998 114.554 -0.126 0.000 2.946 166 T HA -0.008 4.340 4.350 -0.004 0.000 0.311 166 T C 0.492 175.146 174.700 -0.076 0.000 1.063 166 T CA 0.092 62.139 62.100 -0.088 0.000 1.139 166 T CB 0.028 68.857 68.868 -0.065 0.000 0.994 166 T HN 0.409 nan 8.240 nan 0.000 0.547 167 E N 2.022 122.184 120.200 -0.063 0.000 2.415 167 E HA 0.012 4.359 4.350 -0.004 0.000 0.263 167 E C 0.391 176.964 176.600 -0.046 0.000 0.995 167 E CA 0.033 56.399 56.400 -0.056 0.000 0.915 167 E CB 0.553 30.223 29.700 -0.050 0.000 0.951 167 E HN 0.522 nan 8.360 nan 0.000 0.449 168 E N 0.000 120.173 120.200 -0.045 0.000 2.725 168 E HA 0.000 4.347 4.350 -0.004 0.000 0.291 168 E CA 0.000 56.378 56.400 -0.036 0.000 0.976 168 E CB 0.000 29.680 29.700 -0.033 0.000 0.812 168 E HN 0.000 nan 8.360 nan 0.000 0.440