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 1qdw_1_C DATA FIRST_RESID 33 DATA SEQUENCE ERVVINISGL RFETQLKTLA QFPETLLGDP KKRMRYFDPL RNEYFFDRNR DATA SEQUENCE PSFDAILYYY QSGGRLRRPV NVPLDIFSEE IRFYELG 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 33 E HA 0.000 nan 4.350 nan 0.000 0.291 33 E C 0.000 176.626 176.600 0.043 0.000 1.382 33 E CA 0.000 56.421 56.400 0.035 0.000 0.976 33 E CB 0.000 29.715 29.700 0.025 0.000 0.812 34 R N 0.618 121.155 120.500 0.061 0.000 2.778 34 R HA 0.773 5.113 4.340 -0.000 0.000 0.277 34 R C -1.082 175.284 176.300 0.111 0.000 0.977 34 R CA -0.822 55.323 56.100 0.076 0.000 0.950 34 R CB 2.762 33.108 30.300 0.076 0.000 1.165 34 R HN -0.067 nan 8.270 nan 0.000 0.474 35 V N 2.485 122.475 119.914 0.126 0.000 2.789 35 V HA 0.358 4.478 4.120 -0.000 0.000 0.311 35 V C -0.744 175.482 176.094 0.220 0.000 1.073 35 V CA -0.753 61.665 62.300 0.196 0.000 0.921 35 V CB 2.544 34.461 31.823 0.155 0.000 1.009 35 V HN 0.421 nan 8.190 nan 0.000 0.426 36 V N 6.598 126.687 119.914 0.291 0.000 2.394 36 V HA 0.525 4.645 4.120 -0.000 0.000 0.282 36 V C -0.231 176.079 176.094 0.359 0.000 1.031 36 V CA -0.366 62.100 62.300 0.275 0.000 0.881 36 V CB 1.587 33.539 31.823 0.215 0.000 0.982 36 V HN 0.634 nan 8.190 nan 0.000 0.451 37 I N 4.463 125.228 120.570 0.325 0.000 2.382 37 I HA 0.361 4.531 4.170 -0.000 0.000 0.286 37 I C -0.204 176.084 176.117 0.285 0.000 1.002 37 I CA -0.417 61.072 61.300 0.315 0.000 1.135 37 I CB 1.581 39.674 38.000 0.156 0.000 1.288 37 I HN 0.528 nan 8.210 nan 0.000 0.448 38 N N 8.356 127.239 118.700 0.305 0.000 2.462 38 N HA 0.276 5.016 4.740 -0.000 0.000 0.242 38 N C -0.851 174.781 175.510 0.203 0.000 1.010 38 N CA -0.397 52.832 53.050 0.298 0.000 0.939 38 N CB 0.692 39.405 38.487 0.376 0.000 1.127 38 N HN 0.353 nan 8.380 nan 0.000 0.509 39 I N 2.815 123.469 120.570 0.140 0.000 2.282 39 I HA 0.129 4.299 4.170 -0.000 0.000 0.290 39 I C 0.490 176.663 176.117 0.095 0.000 1.090 39 I CA -0.171 61.129 61.300 0.000 0.000 1.231 39 I CB -0.513 37.443 38.000 -0.074 0.000 1.434 39 I HN 0.548 nan 8.210 nan 0.000 0.487 40 S N 4.927 120.651 115.700 0.041 0.000 3.549 40 S HA -0.212 4.258 4.470 -0.000 0.000 0.366 40 S C 1.377 176.120 174.600 0.238 0.000 1.012 40 S CA 1.034 59.346 58.200 0.188 0.000 1.141 40 S CB -1.138 62.117 63.200 0.092 0.000 0.910 40 S HN 1.222 nan 8.310 nan 0.000 0.471 41 G N -1.184 107.790 108.800 0.290 0.000 2.254 41 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.225 41 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.225 41 G C -0.142 174.835 174.900 0.128 0.000 1.003 41 G CA 0.010 45.219 45.100 0.181 0.000 0.622 41 G HN 0.992 nan 8.290 nan 0.000 0.507 42 L N 2.183 123.490 121.223 0.141 0.000 2.268 42 L HA 0.809 5.149 4.340 -0.000 0.000 0.289 42 L C 0.504 177.420 176.870 0.076 0.000 1.064 42 L CA -1.077 53.802 54.840 0.065 0.000 0.824 42 L CB 0.549 42.667 42.059 0.098 0.000 1.202 42 L HN 0.185 nan 8.230 nan 0.000 0.433 43 R N 4.451 124.943 120.500 -0.013 0.000 2.267 43 R HA 0.457 4.797 4.340 -0.000 0.000 0.319 43 R C -1.188 175.075 176.300 -0.062 0.000 1.067 43 R CA 0.314 56.448 56.100 0.056 0.000 0.936 43 R CB 0.296 30.629 30.300 0.055 0.000 1.006 43 R HN 0.372 nan 8.270 nan 0.000 0.452 44 F N 0.877 120.897 119.950 0.116 0.000 2.480 44 F HA 0.421 4.948 4.527 -0.000 0.000 0.329 44 F C 0.417 176.302 175.800 0.141 0.000 1.091 44 F CA -0.680 57.414 58.000 0.156 0.000 0.972 44 F CB 1.844 41.008 39.000 0.273 0.000 1.150 44 F HN 0.315 nan 8.300 nan 0.000 0.467 45 E N 1.070 121.441 120.200 0.286 0.000 2.210 45 E HA 0.563 4.913 4.350 -0.000 0.000 0.266 45 E C -0.845 175.857 176.600 0.171 0.000 0.883 45 E CA -0.663 55.856 56.400 0.198 0.000 0.761 45 E CB 2.615 32.395 29.700 0.132 0.000 1.156 45 E HN 0.589 nan 8.360 nan 0.000 0.412 46 T N 1.344 115.978 114.554 0.133 0.000 2.787 46 T HA 0.249 4.599 4.350 -0.000 0.000 0.297 46 T C -1.462 173.270 174.700 0.054 0.000 1.221 46 T CA -0.611 61.539 62.100 0.083 0.000 1.006 46 T CB 1.435 70.334 68.868 0.052 0.000 1.328 46 T HN 0.371 nan 8.240 nan 0.000 0.509 47 Q N 1.298 121.115 119.800 0.028 0.000 2.227 47 Q HA 0.477 4.817 4.340 -0.000 0.000 0.245 47 Q C 1.148 177.145 176.000 -0.006 0.000 0.926 47 Q CA -0.576 55.238 55.803 0.018 0.000 0.895 47 Q CB 1.497 30.243 28.738 0.013 0.000 1.230 47 Q HN 0.531 nan 8.270 nan 0.000 0.450 48 L N 1.465 122.687 121.223 -0.001 0.000 2.046 48 L HA -0.257 4.083 4.340 -0.000 0.000 0.208 48 L C 2.401 179.253 176.870 -0.030 0.000 1.077 48 L CA 1.602 56.431 54.840 -0.018 0.000 0.747 48 L CB -0.438 41.621 42.059 -0.001 0.000 0.896 48 L HN 0.726 nan 8.230 nan 0.000 0.432 49 K N -0.986 119.401 120.400 -0.022 0.000 2.152 49 K HA -0.163 4.157 4.320 -0.000 0.000 0.206 49 K C 1.778 178.355 176.600 -0.038 0.000 1.048 49 K CA 1.864 58.132 56.287 -0.031 0.000 0.933 49 K CB -0.731 31.753 32.500 -0.026 0.000 0.721 49 K HN 0.163 nan 8.250 nan 0.000 0.447 50 T N 2.212 116.747 114.554 -0.030 0.000 2.737 50 T HA -0.019 4.331 4.350 -0.000 0.000 0.265 50 T C 1.913 176.620 174.700 0.011 0.000 1.038 50 T CA 1.266 63.357 62.100 -0.015 0.000 1.144 50 T CB -0.177 68.684 68.868 -0.012 0.000 0.866 50 T HN 0.144 nan 8.240 nan 0.000 0.434 51 L N 0.863 122.031 121.223 -0.091 0.000 2.056 51 L HA -0.017 4.323 4.340 -0.000 0.000 0.207 51 L C 3.075 179.981 176.870 0.059 0.000 1.078 51 L CA 1.072 55.806 54.840 -0.177 0.000 0.749 51 L CB -0.749 41.150 42.059 -0.267 0.000 0.901 51 L HN 0.233 nan 8.230 nan 0.000 0.433 52 A N -0.412 122.408 122.820 0.001 0.000 2.024 52 A HA -0.269 4.051 4.320 -0.000 0.000 0.220 52 A C 2.192 179.748 177.584 -0.048 0.000 1.164 52 A CA 1.501 53.536 52.037 -0.004 0.000 0.643 52 A CB -0.489 18.493 19.000 -0.030 0.000 0.806 52 A HN 0.496 nan 8.150 nan 0.000 0.451 53 Q N -1.700 118.026 119.800 -0.123 0.000 2.173 53 Q HA -0.165 4.175 4.340 -0.000 0.000 0.208 53 Q C -0.462 175.137 176.000 -0.668 0.000 0.989 53 Q CA 1.126 56.665 55.803 -0.440 0.000 0.872 53 Q CB -0.152 28.205 28.738 -0.636 0.000 0.909 53 Q HN 0.746 nan 8.270 nan 0.000 0.420 54 F N 0.028 120.031 119.950 0.088 0.000 2.451 54 F HA 0.237 4.764 4.527 -0.000 0.000 0.367 54 F C -1.691 174.177 175.800 0.114 0.000 1.100 54 F CA -2.124 55.915 58.000 0.064 0.000 1.171 54 F CB 1.457 40.454 39.000 -0.004 0.000 1.405 54 F HN -0.048 nan 8.300 nan 0.000 0.482 55 P HA -0.171 nan 4.420 nan 0.000 0.226 55 P C 1.134 178.507 177.300 0.121 0.000 1.153 55 P CA 1.162 64.332 63.100 0.116 0.000 0.777 55 P CB 0.382 32.115 31.700 0.054 0.000 0.794 56 E N 0.716 121.000 120.200 0.139 0.000 2.482 56 E HA -0.023 4.327 4.350 -0.000 0.000 0.196 56 E C 0.651 177.307 176.600 0.095 0.000 1.047 56 E CA 0.255 56.715 56.400 0.100 0.000 0.869 56 E CB -0.151 29.603 29.700 0.089 0.000 0.836 56 E HN 0.297 nan 8.360 nan 0.000 0.520 57 T N -2.499 112.144 114.554 0.148 0.000 2.862 57 T HA 0.126 4.476 4.350 -0.000 0.000 0.276 57 T C 1.121 175.894 174.700 0.122 0.000 0.974 57 T CA -0.739 61.440 62.100 0.131 0.000 0.966 57 T CB 1.130 70.130 68.868 0.219 0.000 1.072 57 T HN 0.033 nan 8.240 nan 0.000 0.538 58 L N 0.516 121.790 121.223 0.084 0.000 1.989 58 L HA 0.087 4.427 4.340 -0.000 0.000 0.211 58 L C 2.250 179.193 176.870 0.122 0.000 1.071 58 L CA 1.684 56.564 54.840 0.065 0.000 0.749 58 L CB -1.052 40.974 42.059 -0.054 0.000 0.890 58 L HN 0.786 nan 8.230 nan 0.000 0.431 59 L N -1.141 120.161 121.223 0.131 0.000 2.313 59 L HA 0.039 4.379 4.340 -0.000 0.000 0.214 59 L C 2.287 179.158 176.870 0.002 0.000 1.119 59 L CA 0.730 55.583 54.840 0.022 0.000 0.809 59 L CB -0.880 41.103 42.059 -0.126 0.000 0.933 59 L HN 0.434 nan 8.230 nan 0.000 0.449 60 G N -1.578 107.308 108.800 0.143 0.000 2.623 60 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.214 60 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.214 60 G C 0.271 175.227 174.900 0.093 0.000 1.138 60 G CA -0.015 45.178 45.100 0.155 0.000 0.794 60 G HN 0.157 nan 8.290 nan 0.000 0.535 61 D N -0.054 120.400 120.400 0.090 0.000 2.392 61 D HA 0.318 4.958 4.640 -0.000 0.000 0.228 61 D C -1.576 174.769 176.300 0.074 0.000 1.074 61 D CA -2.287 51.758 54.000 0.075 0.000 0.838 61 D CB 2.140 42.987 40.800 0.078 0.000 1.067 61 D HN -0.107 nan 8.370 nan 0.000 0.511 62 P HA -0.205 nan 4.420 nan 0.000 0.216 62 P C 1.173 178.529 177.300 0.095 0.000 1.154 62 P CA 1.875 65.015 63.100 0.068 0.000 0.865 62 P CB 0.143 31.868 31.700 0.042 0.000 0.789 63 K N -0.146 120.301 120.400 0.078 0.000 2.211 63 K HA -0.084 4.236 4.320 -0.000 0.000 0.203 63 K C 1.722 178.386 176.600 0.108 0.000 1.050 63 K CA 1.327 57.661 56.287 0.078 0.000 0.945 63 K CB -0.266 32.267 32.500 0.055 0.000 0.732 63 K HN 0.051 nan 8.250 nan 0.000 0.451 64 K N 0.937 121.414 120.400 0.128 0.000 2.099 64 K HA -0.027 4.293 4.320 -0.000 0.000 0.203 64 K C 2.306 179.086 176.600 0.300 0.000 1.047 64 K CA 1.174 57.564 56.287 0.171 0.000 0.963 64 K CB -0.007 32.573 32.500 0.133 0.000 0.759 64 K HN 0.272 nan 8.250 nan 0.000 0.451 65 R N 1.213 121.895 120.500 0.304 0.000 2.189 65 R HA 0.011 4.351 4.340 -0.000 0.000 0.218 65 R C 2.153 178.820 176.300 0.613 0.000 1.074 65 R CA 1.054 57.434 56.100 0.466 0.000 0.991 65 R CB -0.470 29.950 30.300 0.200 0.000 0.883 65 R HN 0.136 nan 8.270 nan 0.000 0.457 66 M N 1.481 121.327 119.600 0.410 0.000 2.202 66 M HA -0.126 4.354 4.480 -0.000 0.000 0.262 66 M C 1.677 178.122 176.300 0.242 0.000 1.063 66 M CA 1.697 57.194 55.300 0.328 0.000 1.097 66 M CB 0.033 32.727 32.600 0.157 0.000 1.382 66 M HN 0.139 nan 8.290 nan 0.000 0.413 67 R N -0.928 119.664 120.500 0.153 0.000 2.193 67 R HA -0.146 4.194 4.340 -0.000 0.000 0.229 67 R C 0.763 176.898 176.300 -0.274 0.000 1.110 67 R CA 1.292 57.329 56.100 -0.104 0.000 0.988 67 R CB -0.284 29.850 30.300 -0.278 0.000 0.871 67 R HN 0.518 nan 8.270 nan 0.000 0.458 68 Y N -1.433 118.941 120.300 0.123 0.000 2.507 68 Y HA 0.160 4.710 4.550 -0.000 0.000 0.254 68 Y C 0.200 176.094 175.900 -0.008 0.000 1.171 68 Y CA -1.054 57.020 58.100 -0.044 0.000 1.238 68 Y CB 0.195 38.394 38.460 -0.435 0.000 1.148 68 Y HN -0.096 nan 8.280 nan 0.000 0.525 69 F N 2.449 122.362 119.950 -0.062 0.000 2.495 69 F HA 0.196 4.723 4.527 0.000 0.000 0.365 69 F C 0.066 175.736 175.800 -0.215 0.000 1.090 69 F CA -0.801 56.953 58.000 -0.409 0.000 1.235 69 F CB 0.482 39.209 39.000 -0.454 0.000 1.119 69 F HN -0.039 nan 8.300 nan 0.000 0.562 70 D N 8.551 128.372 120.400 -0.964 0.000 2.460 70 D HA 0.337 4.977 4.640 -0.000 0.000 0.232 70 D C -2.160 173.523 176.300 -1.028 0.000 1.079 70 D CA -2.583 51.000 54.000 -0.694 0.000 0.864 70 D CB 1.695 42.262 40.800 -0.388 0.000 1.048 70 D HN 0.192 nan 8.370 nan 0.000 0.523 71 P HA -0.120 nan 4.420 nan 0.000 0.213 71 P C 1.734 178.870 177.300 -0.274 0.000 1.170 71 P CA 0.956 63.804 63.100 -0.420 0.000 0.898 71 P CB 0.171 31.816 31.700 -0.092 0.000 0.787 72 L N -1.614 119.481 121.223 -0.213 0.000 2.270 72 L HA -0.197 4.143 4.340 -0.000 0.000 0.217 72 L C 2.151 178.932 176.870 -0.147 0.000 1.107 72 L CA 1.616 56.368 54.840 -0.147 0.000 0.772 72 L CB -0.644 41.334 42.059 -0.136 0.000 0.902 72 L HN 0.005 nan 8.230 nan 0.000 0.439 73 R N -1.252 119.122 120.500 -0.210 0.000 2.509 73 R HA 0.089 4.429 4.340 -0.000 0.000 0.297 73 R C 0.201 176.418 176.300 -0.138 0.000 0.951 73 R CA -0.113 55.895 56.100 -0.153 0.000 1.103 73 R CB 0.435 30.648 30.300 -0.145 0.000 1.283 73 R HN 0.131 nan 8.270 nan 0.000 0.534 74 N N 2.255 120.811 118.700 -0.240 0.000 2.727 74 N HA -0.204 4.535 4.740 -0.000 0.000 0.251 74 N C -1.564 173.935 175.510 -0.018 0.000 1.040 74 N CA 1.414 54.407 53.050 -0.096 0.000 0.712 74 N CB -0.678 37.853 38.487 0.073 0.000 0.912 74 N HN 0.635 nan 8.380 nan 0.000 0.545 75 E N -1.358 118.711 120.200 -0.219 0.000 2.423 75 E HA 0.357 4.707 4.350 -0.000 0.000 0.280 75 E C -1.354 175.194 176.600 -0.087 0.000 1.030 75 E CA -0.977 55.446 56.400 0.037 0.000 0.812 75 E CB 0.598 30.362 29.700 0.107 0.000 1.313 75 E HN 0.080 nan 8.360 nan 0.000 0.456 76 Y N 0.743 121.174 120.300 0.217 0.000 2.341 76 Y HA 0.433 4.983 4.550 -0.000 0.000 0.340 76 Y C -0.715 175.285 175.900 0.166 0.000 0.997 76 Y CA -0.798 57.434 58.100 0.219 0.000 1.149 76 Y CB 0.937 39.616 38.460 0.365 0.000 1.171 76 Y HN 0.456 nan 8.280 nan 0.000 0.494 77 F N 4.935 124.855 119.950 -0.050 0.000 2.427 77 F HA 0.644 5.171 4.527 -0.000 0.000 0.346 77 F C -1.677 173.945 175.800 -0.297 0.000 1.120 77 F CA -1.734 56.221 58.000 -0.074 0.000 1.033 77 F CB 0.383 39.342 39.000 -0.068 0.000 1.126 77 F HN 0.258 nan 8.300 nan 0.000 0.462 78 F N 4.582 124.018 119.950 -0.857 0.000 2.507 78 F HA 0.219 4.746 4.527 -0.000 0.000 0.328 78 F C 0.042 175.250 175.800 -0.986 0.000 1.136 78 F CA -1.021 56.550 58.000 -0.715 0.000 0.930 78 F CB 1.241 39.999 39.000 -0.404 0.000 1.166 78 F HN 0.319 nan 8.300 nan 0.000 0.436 79 D N 4.474 124.495 120.400 -0.632 0.000 2.801 79 D HA 0.188 4.828 4.640 -0.000 0.000 0.232 79 D C 0.035 176.220 176.300 -0.191 0.000 1.128 79 D CA 0.294 54.091 54.000 -0.338 0.000 1.003 79 D CB -0.068 40.691 40.800 -0.068 0.000 1.110 79 D HN 0.535 nan 8.370 nan 0.000 0.477 80 R N 0.274 120.668 120.500 -0.177 0.000 2.922 80 R HA 0.333 4.673 4.340 -0.000 0.000 0.256 80 R C -0.188 176.094 176.300 -0.030 0.000 1.138 80 R CA -1.159 54.862 56.100 -0.133 0.000 0.995 80 R CB 0.475 30.641 30.300 -0.224 0.000 1.226 80 R HN -0.033 nan 8.270 nan 0.000 0.481 81 N N 0.813 119.517 118.700 0.006 0.000 2.365 81 N HA -0.086 4.654 4.740 -0.000 0.000 0.265 81 N C 0.507 176.094 175.510 0.129 0.000 1.288 81 N CA 0.438 53.531 53.050 0.072 0.000 0.869 81 N CB 0.647 39.190 38.487 0.094 0.000 1.071 81 N HN 0.391 nan 8.380 nan 0.000 0.480 82 R N 4.338 124.922 120.500 0.140 0.000 2.062 82 R HA -0.005 4.335 4.340 -0.000 0.000 0.226 82 R C -0.708 175.750 176.300 0.262 0.000 1.125 82 R CA 1.107 57.334 56.100 0.212 0.000 0.966 82 R CB -0.819 29.593 30.300 0.186 0.000 0.861 82 R HN 0.637 nan 8.270 nan 0.000 0.433 83 P HA -0.066 nan 4.420 nan 0.000 0.218 83 P C 0.712 178.112 177.300 0.167 0.000 1.148 83 P CA 1.393 64.589 63.100 0.160 0.000 0.822 83 P CB 0.123 31.879 31.700 0.094 0.000 0.784 84 S N -0.761 115.071 115.700 0.220 0.000 2.402 84 S HA -0.095 4.375 4.470 -0.000 0.000 0.229 84 S C 1.571 176.343 174.600 0.288 0.000 1.021 84 S CA 0.607 59.001 58.200 0.323 0.000 0.974 84 S CB -1.071 62.397 63.200 0.447 0.000 0.800 84 S HN 0.063 nan 8.310 nan 0.000 0.484 85 F N 2.772 122.749 119.950 0.046 0.000 2.269 85 F HA -0.113 4.414 4.527 -0.000 0.000 0.301 85 F C 1.893 177.574 175.800 -0.198 0.000 1.082 85 F CA 0.901 58.774 58.000 -0.213 0.000 1.360 85 F CB -0.309 38.374 39.000 -0.528 0.000 1.041 85 F HN 0.128 nan 8.300 nan 0.000 0.512 86 D N 0.099 120.536 120.400 0.061 0.000 2.133 86 D HA -0.212 4.428 4.640 -0.000 0.000 0.195 86 D C 2.321 178.607 176.300 -0.023 0.000 0.997 86 D CA 1.569 55.631 54.000 0.103 0.000 0.840 86 D CB -0.357 40.540 40.800 0.162 0.000 0.947 86 D HN 0.376 nan 8.370 nan 0.000 0.452 87 A N 0.768 123.580 122.820 -0.013 0.000 1.968 87 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 87 A C 2.200 179.823 177.584 0.065 0.000 1.169 87 A CA 0.491 52.571 52.037 0.071 0.000 0.638 87 A CB -0.249 18.767 19.000 0.027 0.000 0.812 87 A HN 0.103 nan 8.150 nan 0.000 0.446 88 I N -0.424 120.051 120.570 -0.158 0.000 2.179 88 I HA -0.197 3.973 4.170 -0.000 0.000 0.242 88 I C 2.441 178.368 176.117 -0.316 0.000 1.088 88 I CA 1.257 62.343 61.300 -0.358 0.000 1.357 88 I CB -1.258 36.247 38.000 -0.826 0.000 1.051 88 I HN 0.370 nan 8.210 nan 0.000 0.409 89 L N 0.322 121.153 121.223 -0.655 0.000 2.046 89 L HA -0.254 4.086 4.340 -0.000 0.000 0.208 89 L C 2.585 179.482 176.870 0.045 0.000 1.077 89 L CA 1.757 56.396 54.840 -0.335 0.000 0.747 89 L CB -1.169 40.626 42.059 -0.441 0.000 0.896 89 L HN 0.217 nan 8.230 nan 0.000 0.432 90 Y N -1.132 119.139 120.300 -0.049 0.000 2.256 90 Y HA -0.330 4.220 4.550 -0.000 0.000 0.288 90 Y C 2.455 178.383 175.900 0.048 0.000 1.155 90 Y CA 1.853 59.965 58.100 0.019 0.000 1.203 90 Y CB -0.694 37.772 38.460 0.010 0.000 0.980 90 Y HN 0.453 nan 8.280 nan 0.000 0.530 91 Y N -0.582 119.641 120.300 -0.129 0.000 2.256 91 Y HA -0.317 4.233 4.550 -0.000 0.000 0.288 91 Y C 1.484 177.221 175.900 -0.271 0.000 1.155 91 Y CA 1.894 59.827 58.100 -0.279 0.000 1.203 91 Y CB -0.852 37.396 38.460 -0.352 0.000 0.980 91 Y HN 0.207 nan 8.280 nan 0.000 0.530 92 Y N 0.063 120.215 120.300 -0.247 0.000 2.231 92 Y HA -0.140 4.410 4.550 -0.000 0.000 0.294 92 Y C 2.604 178.402 175.900 -0.170 0.000 1.120 92 Y CA 1.643 59.668 58.100 -0.124 0.000 1.141 92 Y CB -0.652 37.798 38.460 -0.016 0.000 1.022 92 Y HN 0.090 nan 8.280 nan 0.000 0.523 93 Q N -0.202 119.583 119.800 -0.025 0.000 2.124 93 Q HA -0.170 4.170 4.340 -0.000 0.000 0.202 93 Q C 2.229 178.091 176.000 -0.230 0.000 0.977 93 Q CA 1.951 57.700 55.803 -0.090 0.000 0.850 93 Q CB -0.314 28.413 28.738 -0.018 0.000 0.901 93 Q HN 0.491 nan 8.270 nan 0.000 0.429 94 S N -0.987 114.413 115.700 -0.500 0.000 2.561 94 S HA 0.135 4.604 4.470 -0.000 0.000 0.225 94 S C 1.369 175.800 174.600 -0.282 0.000 0.977 94 S CA 0.327 58.224 58.200 -0.506 0.000 0.926 94 S CB 0.238 62.892 63.200 -0.910 0.000 0.769 94 S HN 0.523 nan 8.310 nan 0.000 0.533 95 G N 0.262 108.921 108.800 -0.234 0.000 2.160 95 G HA2 0.140 4.100 3.960 -0.000 0.000 0.244 95 G HA3 0.140 4.100 3.960 -0.000 0.000 0.244 95 G C 0.838 175.689 174.900 -0.081 0.000 1.022 95 G CA 0.153 45.169 45.100 -0.140 0.000 0.741 95 G HN 1.842 nan 8.290 nan 0.000 0.508 96 G N -1.423 107.174 108.800 -0.338 0.000 2.227 96 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.168 96 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.168 96 G C 0.208 175.032 174.900 -0.126 0.000 1.006 96 G CA 0.664 45.515 45.100 -0.414 0.000 0.684 96 G HN 1.123 nan 8.290 nan 0.000 0.489 97 R N 0.596 121.022 120.500 -0.123 0.000 2.210 97 R HA 0.588 4.928 4.340 -0.000 0.000 0.338 97 R C -0.665 175.761 176.300 0.210 0.000 1.062 97 R CA -0.636 55.494 56.100 0.050 0.000 0.902 97 R CB 0.342 30.658 30.300 0.026 0.000 1.050 97 R HN 0.212 nan 8.270 nan 0.000 0.461 98 L N 5.616 126.967 121.223 0.213 0.000 2.277 98 L HA 0.465 4.805 4.340 -0.000 0.000 0.284 98 L C -1.078 175.878 176.870 0.144 0.000 1.028 98 L CA -0.203 54.733 54.840 0.160 0.000 0.835 98 L CB 0.863 42.891 42.059 -0.050 0.000 1.215 98 L HN 0.561 nan 8.230 nan 0.000 0.425 99 R N 4.119 124.718 120.500 0.164 0.000 2.670 99 R HA 0.465 4.805 4.340 -0.000 0.000 0.289 99 R C -0.721 175.524 176.300 -0.092 0.000 0.965 99 R CA -0.813 55.323 56.100 0.060 0.000 0.899 99 R CB 1.918 32.240 30.300 0.036 0.000 1.173 99 R HN 0.647 nan 8.270 nan 0.000 0.456 100 R N 2.836 123.212 120.500 -0.206 0.000 2.340 100 R HA 0.301 4.641 4.340 -0.000 0.000 0.300 100 R C -2.079 173.917 176.300 -0.508 0.000 1.069 100 R CA -1.439 54.266 56.100 -0.660 0.000 0.984 100 R CB 0.586 30.687 30.300 -0.330 0.000 1.003 100 R HN 0.228 nan 8.270 nan 0.000 0.459 101 P HA -0.007 nan 4.420 nan 0.000 0.270 101 P C 0.614 177.778 177.300 -0.228 0.000 1.242 101 P CA -0.202 62.703 63.100 -0.327 0.000 0.768 101 P CB 1.136 32.669 31.700 -0.279 0.000 0.820 102 V N 3.047 122.870 119.914 -0.152 0.000 2.613 102 V HA -0.261 3.859 4.120 -0.000 0.000 0.259 102 V C 1.812 177.859 176.094 -0.078 0.000 1.099 102 V CA 2.209 64.450 62.300 -0.100 0.000 1.115 102 V CB -0.849 30.931 31.823 -0.072 0.000 0.686 102 V HN 0.711 nan 8.190 nan 0.000 0.481 103 N N -0.753 117.900 118.700 -0.080 0.000 2.322 103 N HA 0.013 4.753 4.740 -0.000 0.000 0.194 103 N C 0.001 175.488 175.510 -0.039 0.000 1.126 103 N CA 0.182 53.203 53.050 -0.047 0.000 0.845 103 N CB 0.638 39.106 38.487 -0.033 0.000 0.976 103 N HN 0.369 nan 8.380 nan 0.000 0.475 104 V N 1.996 121.868 119.914 -0.069 0.000 2.409 104 V HA 0.377 4.497 4.120 -0.000 0.000 0.291 104 V C -2.315 173.776 176.094 -0.005 0.000 1.020 104 V CA -1.860 60.424 62.300 -0.027 0.000 0.848 104 V CB 1.971 33.773 31.823 -0.036 0.000 0.990 104 V HN -0.055 nan 8.190 nan 0.000 0.430 105 P HA 0.003 nan 4.420 nan 0.000 0.265 105 P C 0.714 178.067 177.300 0.088 0.000 1.187 105 P CA -0.055 63.072 63.100 0.045 0.000 0.766 105 P CB 0.650 32.376 31.700 0.043 0.000 0.820 106 L N 4.335 125.602 121.223 0.074 0.000 2.012 106 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 106 L C 1.725 178.661 176.870 0.110 0.000 1.073 106 L CA 2.268 57.174 54.840 0.109 0.000 0.748 106 L CB -1.184 40.915 42.059 0.066 0.000 0.891 106 L HN 0.432 nan 8.230 nan 0.000 0.431 107 D N -0.745 119.696 120.400 0.069 0.000 2.117 107 D HA -0.251 4.389 4.640 -0.000 0.000 0.197 107 D C 2.194 178.528 176.300 0.057 0.000 0.987 107 D CA 1.980 56.010 54.000 0.049 0.000 0.829 107 D CB -0.787 40.031 40.800 0.031 0.000 0.961 107 D HN 0.511 nan 8.370 nan 0.000 0.460 108 I N -0.601 120.016 120.570 0.079 0.000 2.179 108 I HA -0.203 3.967 4.170 -0.000 0.000 0.242 108 I C 2.334 178.530 176.117 0.132 0.000 1.088 108 I CA 0.890 62.243 61.300 0.088 0.000 1.357 108 I CB -0.306 37.751 38.000 0.094 0.000 1.051 108 I HN -0.126 nan 8.210 nan 0.000 0.409 109 F N 1.524 121.481 119.950 0.011 0.000 2.234 109 F HA -0.190 4.337 4.527 -0.000 0.000 0.299 109 F C 2.653 178.459 175.800 0.009 0.000 1.087 109 F CA 1.342 59.351 58.000 0.014 0.000 1.340 109 F CB -0.371 38.630 39.000 0.003 0.000 1.031 109 F HN -0.065 nan 8.300 nan 0.000 0.500 110 S N -0.100 115.579 115.700 -0.034 0.000 2.368 110 S HA -0.234 4.236 4.470 -0.000 0.000 0.225 110 S C 1.873 176.391 174.600 -0.136 0.000 1.030 110 S CA 1.422 59.550 58.200 -0.120 0.000 0.999 110 S CB -0.415 62.767 63.200 -0.031 0.000 0.844 110 S HN 0.435 nan 8.310 nan 0.000 0.459 111 E N 1.709 121.866 120.200 -0.073 0.000 2.077 111 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 111 E C 1.885 178.444 176.600 -0.067 0.000 0.989 111 E CA 1.283 57.651 56.400 -0.053 0.000 0.800 111 E CB -0.268 29.417 29.700 -0.024 0.000 0.746 111 E HN 0.299 nan 8.360 nan 0.000 0.452 112 E N 0.337 120.478 120.200 -0.099 0.000 2.077 112 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 112 E C 2.384 178.953 176.600 -0.052 0.000 0.989 112 E CA 1.045 57.416 56.400 -0.048 0.000 0.800 112 E CB -0.405 29.303 29.700 0.013 0.000 0.746 112 E HN 0.429 nan 8.360 nan 0.000 0.452 113 I N 0.939 121.333 120.570 -0.295 0.000 2.194 113 I HA -0.321 3.849 4.170 -0.000 0.000 0.246 113 I C 2.569 178.587 176.117 -0.165 0.000 1.093 113 I CA 1.312 62.431 61.300 -0.302 0.000 1.355 113 I CB -0.227 37.514 38.000 -0.433 0.000 1.046 113 I HN 0.052 nan 8.210 nan 0.000 0.413 114 R N -0.056 120.366 120.500 -0.130 0.000 2.066 114 R HA -0.184 4.156 4.340 -0.000 0.000 0.232 114 R C 2.381 178.620 176.300 -0.101 0.000 1.131 114 R CA 1.658 57.700 56.100 -0.097 0.000 0.955 114 R CB -0.660 29.604 30.300 -0.061 0.000 0.851 114 R HN 0.263 nan 8.270 nan 0.000 0.432 115 F N 0.736 120.557 119.950 -0.215 0.000 2.126 115 F HA -0.215 4.312 4.527 0.000 0.000 0.299 115 F C 1.472 177.060 175.800 -0.353 0.000 1.096 115 F CA 1.423 59.240 58.000 -0.305 0.000 1.255 115 F CB -0.251 38.469 39.000 -0.467 0.000 0.997 115 F HN -0.039 nan 8.300 nan 0.000 0.479 116 Y N 0.694 120.867 120.300 -0.211 0.000 2.529 116 Y HA 0.057 4.606 4.550 -0.000 0.000 0.290 116 Y C 0.560 176.319 175.900 -0.235 0.000 1.177 116 Y CA 0.545 58.484 58.100 -0.268 0.000 1.305 116 Y CB -0.591 37.801 38.460 -0.115 0.000 1.047 116 Y HN 0.132 nan 8.280 nan 0.000 0.522 117 E N -0.142 119.974 120.200 -0.140 0.000 2.252 117 E HA -0.261 4.089 4.350 -0.000 0.000 0.218 117 E C 0.521 177.050 176.600 -0.118 0.000 1.253 117 E CA 0.199 56.526 56.400 -0.122 0.000 0.705 117 E CB -1.671 27.964 29.700 -0.108 0.000 1.172 117 E HN 0.579 nan 8.360 nan 0.000 0.369 118 L N -0.567 120.538 121.223 -0.197 0.000 2.270 118 L HA 0.064 4.404 4.340 -0.000 0.000 0.210 118 L C 1.845 178.534 176.870 -0.302 0.000 1.104 118 L CA 0.669 55.301 54.840 -0.347 0.000 0.804 118 L CB -0.409 41.264 42.059 -0.644 0.000 0.937 118 L HN 0.340 nan 8.230 nan 0.000 0.450 119 G N 0.000 108.667 108.800 -0.221 0.000 5.446 119 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 119 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 119 G CA 0.000 45.002 45.100 -0.164 0.000 0.502 119 G HN 0.000 nan 8.290 nan 0.000 0.925