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 1dsx_1_G DATA FIRST_RESID 33 DATA SEQUENCE ERVVINISGL RFEVQLKTLA 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 0.000 176.632 176.600 0.053 0.000 1.382 33 E CA 0.000 56.427 56.400 0.045 0.000 0.976 33 E CB 0.000 29.721 29.700 0.035 0.000 0.812 34 R N 0.794 121.336 120.500 0.069 0.000 2.854 34 R HA 0.724 5.064 4.340 0.000 0.000 0.271 34 R C -1.017 175.354 176.300 0.118 0.000 0.996 34 R CA -0.863 55.286 56.100 0.083 0.000 0.961 34 R CB 2.842 33.192 30.300 0.084 0.000 1.182 34 R HN -0.183 nan 8.270 nan 0.000 0.479 35 V N 1.966 121.962 119.914 0.136 0.000 2.628 35 V HA 0.353 4.473 4.120 0.000 0.000 0.306 35 V C -0.510 175.722 176.094 0.230 0.000 1.045 35 V CA -0.745 61.684 62.300 0.214 0.000 0.905 35 V CB 2.298 34.237 31.823 0.193 0.000 0.997 35 V HN 0.415 nan 8.190 nan 0.000 0.436 36 V N 6.402 126.485 119.914 0.283 0.000 2.394 36 V HA 0.498 4.618 4.120 0.000 0.000 0.282 36 V C -0.202 176.091 176.094 0.331 0.000 1.031 36 V CA -0.333 62.119 62.300 0.252 0.000 0.881 36 V CB 1.462 33.395 31.823 0.182 0.000 0.982 36 V HN 0.623 nan 8.190 nan 0.000 0.451 37 I N 4.633 125.383 120.570 0.300 0.000 2.382 37 I HA 0.378 4.548 4.170 0.000 0.000 0.286 37 I C 0.115 176.380 176.117 0.247 0.000 1.002 37 I CA -0.140 61.333 61.300 0.288 0.000 1.135 37 I CB 1.306 39.378 38.000 0.121 0.000 1.288 37 I HN 0.634 nan 8.210 nan 0.000 0.448 38 N N 7.591 126.442 118.700 0.252 0.000 2.527 38 N HA 0.315 5.055 4.740 0.000 0.000 0.236 38 N C -0.877 174.699 175.510 0.110 0.000 0.999 38 N CA -0.617 52.572 53.050 0.232 0.000 0.935 38 N CB 0.741 39.418 38.487 0.317 0.000 1.132 38 N HN 0.406 nan 8.380 nan 0.000 0.511 39 I N 3.287 123.900 120.570 0.072 0.000 2.282 39 I HA 0.091 4.261 4.170 0.000 0.000 0.290 39 I C 0.657 176.794 176.117 0.034 0.000 1.090 39 I CA -0.100 61.169 61.300 -0.052 0.000 1.231 39 I CB -0.072 37.872 38.000 -0.094 0.000 1.434 39 I HN 0.599 nan 8.210 nan 0.000 0.487 40 S N 4.864 120.531 115.700 -0.055 0.000 3.549 40 S HA -0.201 4.269 4.470 0.000 0.000 0.366 40 S C 1.358 176.095 174.600 0.228 0.000 1.012 40 S CA 1.001 59.300 58.200 0.166 0.000 1.141 40 S CB -1.244 62.013 63.200 0.095 0.000 0.910 40 S HN 1.257 nan 8.310 nan 0.000 0.471 41 G N -1.327 107.642 108.800 0.281 0.000 2.213 41 G HA2 -0.246 3.715 3.960 0.000 0.000 0.226 41 G HA3 -0.246 3.715 3.960 0.000 0.000 0.226 41 G C -0.191 174.778 174.900 0.115 0.000 0.992 41 G CA 0.025 45.233 45.100 0.181 0.000 0.632 41 G HN 0.984 nan 8.290 nan 0.000 0.511 42 L N 1.995 123.287 121.223 0.115 0.000 2.257 42 L HA 0.766 5.106 4.340 0.000 0.000 0.290 42 L C 0.534 177.402 176.870 -0.003 0.000 1.044 42 L CA -0.914 53.944 54.840 0.030 0.000 0.810 42 L CB 0.796 42.899 42.059 0.073 0.000 1.193 42 L HN 0.222 nan 8.230 nan 0.000 0.425 43 R N 4.212 124.645 120.500 -0.111 0.000 2.254 43 R HA 0.521 4.861 4.340 0.000 0.000 0.318 43 R C -1.318 174.848 176.300 -0.223 0.000 1.031 43 R CA -0.181 55.895 56.100 -0.040 0.000 0.905 43 R CB 0.771 31.074 30.300 0.005 0.000 1.050 43 R HN 0.438 nan 8.270 nan 0.000 0.456 44 F N 1.025 121.021 119.950 0.076 0.000 2.508 44 F HA 0.361 4.888 4.527 0.000 0.000 0.325 44 F C 0.239 176.112 175.800 0.121 0.000 1.090 44 F CA -0.715 57.359 58.000 0.124 0.000 0.945 44 F CB 1.954 41.083 39.000 0.216 0.000 1.156 44 F HN 0.284 nan 8.300 nan 0.000 0.463 45 E N 1.954 122.316 120.200 0.271 0.000 2.191 45 E HA 0.556 4.906 4.350 0.000 0.000 0.263 45 E C -1.482 175.224 176.600 0.176 0.000 0.881 45 E CA -0.740 55.775 56.400 0.192 0.000 0.757 45 E CB 2.929 32.705 29.700 0.127 0.000 1.147 45 E HN 0.395 nan 8.360 nan 0.000 0.414 46 V N 3.222 123.224 119.914 0.146 0.000 2.789 46 V HA 0.220 4.340 4.120 0.000 0.000 0.311 46 V C -0.880 175.251 176.094 0.060 0.000 1.073 46 V CA -0.666 61.692 62.300 0.096 0.000 0.921 46 V CB 2.089 33.949 31.823 0.062 0.000 1.009 46 V HN 0.632 nan 8.190 nan 0.000 0.426 47 Q N 4.218 124.045 119.800 0.045 0.000 2.330 47 Q HA 0.175 4.515 4.340 0.000 0.000 0.279 47 Q C 1.006 177.014 176.000 0.013 0.000 1.024 47 Q CA -0.005 55.818 55.803 0.034 0.000 0.900 47 Q CB 1.433 30.190 28.738 0.032 0.000 1.221 47 Q HN 0.753 nan 8.270 nan 0.000 0.396 48 L N 2.491 123.727 121.223 0.020 0.000 2.042 48 L HA -0.264 4.076 4.340 0.000 0.000 0.210 48 L C 2.298 179.168 176.870 -0.001 0.000 1.076 48 L CA 1.603 56.448 54.840 0.008 0.000 0.749 48 L CB -0.278 41.796 42.059 0.025 0.000 0.893 48 L HN 0.636 nan 8.230 nan 0.000 0.432 49 K N -0.870 119.534 120.400 0.006 0.000 2.147 49 K HA -0.134 4.186 4.320 0.000 0.000 0.205 49 K C 1.954 178.560 176.600 0.010 0.000 1.049 49 K CA 1.678 57.967 56.287 0.003 0.000 0.936 49 K CB -0.139 32.362 32.500 0.001 0.000 0.722 49 K HN 0.293 nan 8.250 nan 0.000 0.446 50 T N 1.321 115.888 114.554 0.021 0.000 2.995 50 T HA 0.024 4.374 4.350 0.000 0.000 0.269 50 T C 1.628 176.394 174.700 0.111 0.000 1.091 50 T CA 0.662 62.801 62.100 0.064 0.000 1.128 50 T CB 0.107 69.009 68.868 0.056 0.000 0.891 50 T HN 0.115 nan 8.240 nan 0.000 0.492 51 L N 0.211 121.423 121.223 -0.019 0.000 2.298 51 L HA 0.277 4.617 4.340 0.000 0.000 0.209 51 L C 2.761 179.678 176.870 0.079 0.000 1.084 51 L CA 0.435 55.204 54.840 -0.118 0.000 0.816 51 L CB -0.376 41.524 42.059 -0.265 0.000 0.967 51 L HN 0.162 nan 8.230 nan 0.000 0.460 52 A N -0.313 122.532 122.820 0.042 0.000 2.209 52 A HA -0.120 4.200 4.320 0.000 0.000 0.212 52 A C 2.008 179.600 177.584 0.014 0.000 1.158 52 A CA 0.645 52.702 52.037 0.034 0.000 0.742 52 A CB -0.266 18.736 19.000 0.005 0.000 0.790 52 A HN 0.471 nan 8.150 nan 0.000 0.472 53 Q N -1.470 118.324 119.800 -0.010 0.000 2.369 53 Q HA 0.033 4.373 4.340 0.000 0.000 0.206 53 Q C -0.660 175.109 176.000 -0.385 0.000 0.963 53 Q CA 0.576 56.242 55.803 -0.229 0.000 0.894 53 Q CB 0.008 28.530 28.738 -0.360 0.000 0.965 53 Q HN 0.718 nan 8.270 nan 0.000 0.475 54 F N 0.640 120.642 119.950 0.087 0.000 2.531 54 F HA 0.282 4.809 4.527 0.000 0.000 0.333 54 F C -1.834 174.028 175.800 0.103 0.000 1.292 54 F CA -2.292 55.778 58.000 0.117 0.000 1.184 54 F CB 1.356 40.495 39.000 0.232 0.000 1.426 54 F HN -0.087 nan 8.300 nan 0.000 0.559 55 P HA -0.145 nan 4.420 nan 0.000 0.226 55 P C 0.649 178.013 177.300 0.108 0.000 1.153 55 P CA 1.160 64.326 63.100 0.110 0.000 0.777 55 P CB 0.234 31.967 31.700 0.054 0.000 0.794 56 E N 0.167 120.446 120.200 0.131 0.000 2.285 56 E HA -0.035 4.315 4.350 0.000 0.000 0.194 56 E C 1.103 177.756 176.600 0.088 0.000 0.997 56 E CA 0.524 56.982 56.400 0.097 0.000 0.845 56 E CB -1.535 28.223 29.700 0.097 0.000 0.782 56 E HN 0.308 nan 8.360 nan 0.000 0.491 57 T N -1.981 112.655 114.554 0.138 0.000 2.874 57 T HA 0.273 4.623 4.350 0.000 0.000 0.281 57 T C 1.158 175.900 174.700 0.071 0.000 0.994 57 T CA -0.779 61.380 62.100 0.099 0.000 1.015 57 T CB 1.309 70.284 68.868 0.179 0.000 1.028 57 T HN 0.117 nan 8.240 nan 0.000 0.523 58 L N 0.841 122.072 121.223 0.014 0.000 1.989 58 L HA -0.017 4.323 4.340 0.000 0.000 0.211 58 L C 2.415 179.312 176.870 0.045 0.000 1.071 58 L CA 1.516 56.351 54.840 -0.008 0.000 0.749 58 L CB -0.457 41.508 42.059 -0.157 0.000 0.890 58 L HN 0.730 nan 8.230 nan 0.000 0.431 59 L N -0.734 120.518 121.223 0.047 0.000 2.291 59 L HA -0.049 4.291 4.340 0.000 0.000 0.214 59 L C 2.263 179.090 176.870 -0.072 0.000 1.120 59 L CA 0.782 55.596 54.840 -0.042 0.000 0.799 59 L CB -0.686 41.290 42.059 -0.139 0.000 0.925 59 L HN 0.394 nan 8.230 nan 0.000 0.446 60 G N -1.806 107.015 108.800 0.035 0.000 2.939 60 G HA2 -0.104 3.856 3.960 0.000 0.000 0.210 60 G HA3 -0.104 3.856 3.960 0.000 0.000 0.210 60 G C 0.092 175.022 174.900 0.051 0.000 1.160 60 G CA -0.121 45.017 45.100 0.063 0.000 0.770 60 G HN 0.131 nan 8.290 nan 0.000 0.543 61 D N 0.117 120.544 120.400 0.046 0.000 2.349 61 D HA 0.306 4.946 4.640 0.000 0.000 0.232 61 D C -1.486 174.836 176.300 0.037 0.000 1.071 61 D CA -2.375 51.651 54.000 0.043 0.000 0.832 61 D CB 2.460 43.290 40.800 0.050 0.000 1.086 61 D HN -0.093 nan 8.370 nan 0.000 0.504 62 P HA -0.110 nan 4.420 nan 0.000 0.216 62 P C 0.931 178.266 177.300 0.059 0.000 1.150 62 P CA 1.180 64.300 63.100 0.035 0.000 0.837 62 P CB 0.441 32.153 31.700 0.020 0.000 0.786 63 K N -0.085 120.346 120.400 0.052 0.000 2.155 63 K HA -0.066 4.254 4.320 0.000 0.000 0.203 63 K C 2.029 178.680 176.600 0.084 0.000 1.052 63 K CA 1.156 57.477 56.287 0.057 0.000 0.948 63 K CB -0.133 32.391 32.500 0.040 0.000 0.728 63 K HN 0.167 nan 8.250 nan 0.000 0.448 64 K N 0.633 121.092 120.400 0.098 0.000 2.186 64 K HA -0.063 4.257 4.320 0.000 0.000 0.202 64 K C 2.102 178.857 176.600 0.258 0.000 1.052 64 K CA 0.764 57.136 56.287 0.140 0.000 0.965 64 K CB 0.144 32.703 32.500 0.099 0.000 0.746 64 K HN 0.151 nan 8.250 nan 0.000 0.457 65 R N 0.919 121.557 120.500 0.230 0.000 2.200 65 R HA 0.069 4.409 4.340 0.000 0.000 0.208 65 R C 2.164 178.763 176.300 0.498 0.000 1.033 65 R CA 0.709 57.017 56.100 0.347 0.000 1.000 65 R CB -0.411 29.899 30.300 0.017 0.000 0.906 65 R HN 0.088 nan 8.270 nan 0.000 0.462 66 M N 1.555 121.353 119.600 0.329 0.000 2.108 66 M HA -0.193 4.287 4.480 0.000 0.000 0.257 66 M C 1.558 177.990 176.300 0.220 0.000 1.071 66 M CA 1.840 57.301 55.300 0.269 0.000 1.093 66 M CB -0.076 32.595 32.600 0.119 0.000 1.345 66 M HN 0.140 nan 8.290 nan 0.000 0.403 67 R N -0.323 120.232 120.500 0.091 0.000 2.159 67 R HA -0.167 4.173 4.340 0.000 0.000 0.237 67 R C 1.263 177.372 176.300 -0.318 0.000 1.131 67 R CA 1.491 57.495 56.100 -0.161 0.000 0.982 67 R CB -1.233 28.848 30.300 -0.367 0.000 0.868 67 R HN 0.591 nan 8.270 nan 0.000 0.453 68 Y N -0.720 119.661 120.300 0.135 0.000 2.457 68 Y HA 0.166 4.716 4.550 0.000 0.000 0.263 68 Y C 0.526 176.475 175.900 0.082 0.000 1.164 68 Y CA -0.949 57.148 58.100 -0.005 0.000 1.274 68 Y CB -0.039 38.178 38.460 -0.406 0.000 1.097 68 Y HN -0.151 nan 8.280 nan 0.000 0.523 69 F N 2.242 122.207 119.950 0.025 0.000 2.484 69 F HA 0.178 4.705 4.527 0.000 0.000 0.360 69 F C 0.084 175.778 175.800 -0.176 0.000 1.101 69 F CA -0.928 56.902 58.000 -0.285 0.000 1.251 69 F CB 0.509 39.342 39.000 -0.278 0.000 1.132 69 F HN -0.058 nan 8.300 nan 0.000 0.570 70 D N 8.342 128.176 120.400 -0.944 0.000 2.460 70 D HA 0.301 4.941 4.640 0.000 0.000 0.232 70 D C -1.927 173.754 176.300 -1.031 0.000 1.079 70 D CA -2.574 51.013 54.000 -0.689 0.000 0.864 70 D CB 1.546 42.104 40.800 -0.402 0.000 1.048 70 D HN 0.212 nan 8.370 nan 0.000 0.523 71 P HA -0.096 nan 4.420 nan 0.000 0.218 71 P C 1.539 178.685 177.300 -0.255 0.000 1.149 71 P CA 0.641 63.487 63.100 -0.423 0.000 0.817 71 P CB 0.594 32.242 31.700 -0.086 0.000 0.785 72 L N -1.249 119.835 121.223 -0.232 0.000 2.418 72 L HA 0.080 4.420 4.340 0.000 0.000 0.218 72 L C 2.459 179.242 176.870 -0.144 0.000 1.125 72 L CA 0.821 55.574 54.840 -0.144 0.000 0.835 72 L CB -0.377 41.612 42.059 -0.117 0.000 0.953 72 L HN -0.101 nan 8.230 nan 0.000 0.454 73 R N -0.599 119.776 120.500 -0.208 0.000 2.404 73 R HA 0.101 4.441 4.340 0.000 0.000 0.237 73 R C 0.205 176.413 176.300 -0.153 0.000 0.907 73 R CA -0.078 55.931 56.100 -0.152 0.000 1.063 73 R CB 0.188 30.406 30.300 -0.136 0.000 1.134 73 R HN 0.247 nan 8.270 nan 0.000 0.529 74 N N 1.677 120.216 118.700 -0.270 0.000 2.696 74 N HA -0.206 4.534 4.740 0.000 0.000 0.256 74 N C -1.299 174.161 175.510 -0.084 0.000 1.031 74 N CA 0.444 53.404 53.050 -0.151 0.000 0.730 74 N CB -0.250 38.275 38.487 0.064 0.000 0.894 74 N HN 0.374 nan 8.380 nan 0.000 0.544 75 E N -0.300 119.724 120.200 -0.292 0.000 2.456 75 E HA 0.348 4.698 4.350 0.000 0.000 0.276 75 E C -1.486 174.969 176.600 -0.242 0.000 0.981 75 E CA -0.678 55.680 56.400 -0.071 0.000 0.814 75 E CB 1.013 30.724 29.700 0.019 0.000 1.382 75 E HN 0.186 nan 8.360 nan 0.000 0.459 76 Y N 0.630 121.046 120.300 0.193 0.000 2.328 76 Y HA 0.394 4.944 4.550 -0.000 0.000 0.337 76 Y C -0.813 175.167 175.900 0.133 0.000 0.966 76 Y CA -0.680 57.541 58.100 0.202 0.000 1.136 76 Y CB 0.957 39.617 38.460 0.333 0.000 1.170 76 Y HN 0.358 nan 8.280 nan 0.000 0.470 77 F N 4.858 124.782 119.950 -0.044 0.000 2.427 77 F HA 0.655 5.182 4.527 -0.000 0.000 0.346 77 F C -1.706 173.927 175.800 -0.277 0.000 1.120 77 F CA -1.459 56.506 58.000 -0.059 0.000 1.033 77 F CB 0.437 39.407 39.000 -0.051 0.000 1.126 77 F HN 0.265 nan 8.300 nan 0.000 0.462 78 F N 4.175 123.641 119.950 -0.808 0.000 2.493 78 F HA 0.231 4.758 4.527 -0.000 0.000 0.329 78 F C 0.105 175.300 175.800 -1.009 0.000 1.126 78 F CA -0.891 56.716 58.000 -0.656 0.000 0.937 78 F CB 1.441 40.236 39.000 -0.342 0.000 1.146 78 F HN 0.371 nan 8.300 nan 0.000 0.442 79 D N 3.558 123.688 120.400 -0.450 0.000 3.057 79 D HA 0.225 4.865 4.640 0.000 0.000 0.246 79 D C -0.079 176.146 176.300 -0.124 0.000 1.238 79 D CA 0.214 54.093 54.000 -0.201 0.000 0.949 79 D CB -0.041 40.814 40.800 0.091 0.000 1.086 79 D HN 0.441 nan 8.370 nan 0.000 0.487 80 R N -0.033 120.382 120.500 -0.141 0.000 2.922 80 R HA 0.331 4.671 4.340 0.000 0.000 0.256 80 R C -0.030 176.260 176.300 -0.017 0.000 1.138 80 R CA -1.036 55.001 56.100 -0.105 0.000 0.995 80 R CB 0.739 30.939 30.300 -0.166 0.000 1.226 80 R HN 0.098 nan 8.270 nan 0.000 0.481 81 N N 1.264 119.973 118.700 0.015 0.000 2.411 81 N HA -0.066 4.674 4.740 0.000 0.000 0.265 81 N C 0.410 175.996 175.510 0.126 0.000 1.266 81 N CA 0.306 53.399 53.050 0.072 0.000 0.889 81 N CB 0.716 39.253 38.487 0.083 0.000 1.069 81 N HN 0.400 nan 8.380 nan 0.000 0.476 82 R N 3.794 124.374 120.500 0.134 0.000 2.057 82 R HA -0.031 4.309 4.340 0.000 0.000 0.229 82 R C -0.709 175.732 176.300 0.234 0.000 1.136 82 R CA 1.247 57.465 56.100 0.198 0.000 0.952 82 R CB -0.963 29.442 30.300 0.175 0.000 0.848 82 R HN 0.567 nan 8.270 nan 0.000 0.430 83 P HA -0.067 nan 4.420 nan 0.000 0.218 83 P C 0.804 178.197 177.300 0.157 0.000 1.148 83 P CA 1.381 64.570 63.100 0.149 0.000 0.822 83 P CB 0.086 31.842 31.700 0.092 0.000 0.784 84 S N -1.434 114.387 115.700 0.201 0.000 2.423 84 S HA -0.103 4.367 4.470 0.000 0.000 0.231 84 S C 1.522 176.252 174.600 0.217 0.000 1.014 84 S CA 0.657 59.031 58.200 0.290 0.000 0.965 84 S CB -1.033 62.381 63.200 0.357 0.000 0.785 84 S HN 0.097 nan 8.310 nan 0.000 0.495 85 F N 2.563 122.505 119.950 -0.014 0.000 2.293 85 F HA -0.077 4.450 4.527 -0.000 0.000 0.300 85 F C 1.931 177.556 175.800 -0.292 0.000 1.086 85 F CA 0.838 58.663 58.000 -0.292 0.000 1.375 85 F CB -0.201 38.430 39.000 -0.615 0.000 1.045 85 F HN 0.136 nan 8.300 nan 0.000 0.516 86 D N 0.110 120.519 120.400 0.016 0.000 2.123 86 D HA -0.203 4.437 4.640 0.000 0.000 0.196 86 D C 2.307 178.586 176.300 -0.034 0.000 0.992 86 D CA 1.494 55.542 54.000 0.081 0.000 0.833 86 D CB -0.239 40.668 40.800 0.178 0.000 0.954 86 D HN 0.375 nan 8.370 nan 0.000 0.455 87 A N 0.921 123.718 122.820 -0.038 0.000 1.968 87 A HA -0.098 4.222 4.320 0.000 0.000 0.217 87 A C 2.191 179.760 177.584 -0.025 0.000 1.169 87 A CA 0.525 52.578 52.037 0.027 0.000 0.638 87 A CB -0.276 18.727 19.000 0.006 0.000 0.812 87 A HN 0.121 nan 8.150 nan 0.000 0.446 88 I N -0.443 119.936 120.570 -0.318 0.000 2.226 88 I HA -0.200 3.970 4.170 0.000 0.000 0.245 88 I C 2.421 178.211 176.117 -0.545 0.000 1.100 88 I CA 1.204 62.121 61.300 -0.638 0.000 1.374 88 I CB -1.275 35.980 38.000 -1.241 0.000 1.057 88 I HN 0.365 nan 8.210 nan 0.000 0.413 89 L N 0.354 121.180 121.223 -0.662 0.000 2.083 89 L HA -0.259 4.081 4.340 0.000 0.000 0.209 89 L C 2.585 179.452 176.870 -0.005 0.000 1.083 89 L CA 1.770 56.469 54.840 -0.235 0.000 0.752 89 L CB -1.078 40.915 42.059 -0.109 0.000 0.899 89 L HN 0.202 nan 8.230 nan 0.000 0.433 90 Y N -1.407 118.839 120.300 -0.089 0.000 2.224 90 Y HA -0.318 4.233 4.550 0.000 0.000 0.289 90 Y C 2.480 178.356 175.900 -0.040 0.000 1.146 90 Y CA 1.899 59.979 58.100 -0.033 0.000 1.182 90 Y CB -0.593 37.850 38.460 -0.028 0.000 0.983 90 Y HN 0.407 nan 8.280 nan 0.000 0.524 91 Y N -0.467 119.687 120.300 -0.243 0.000 2.114 91 Y HA -0.376 4.174 4.550 -0.000 0.000 0.282 91 Y C 1.864 177.460 175.900 -0.508 0.000 1.165 91 Y CA 2.214 60.054 58.100 -0.432 0.000 1.148 91 Y CB -1.005 37.099 38.460 -0.595 0.000 0.972 91 Y HN 0.229 nan 8.280 nan 0.000 0.504 92 Y N 0.045 120.161 120.300 -0.306 0.000 2.220 92 Y HA -0.233 4.317 4.550 -0.000 0.000 0.291 92 Y C 2.705 178.501 175.900 -0.172 0.000 1.129 92 Y CA 1.728 59.675 58.100 -0.256 0.000 1.161 92 Y CB -0.491 37.894 38.460 -0.126 0.000 0.997 92 Y HN 0.153 nan 8.280 nan 0.000 0.522 93 Q N -0.375 119.386 119.800 -0.065 0.000 2.119 93 Q HA -0.165 4.175 4.340 0.000 0.000 0.201 93 Q C 2.334 178.192 176.000 -0.238 0.000 0.972 93 Q CA 1.838 57.575 55.803 -0.110 0.000 0.847 93 Q CB -0.194 28.490 28.738 -0.091 0.000 0.903 93 Q HN 0.494 nan 8.270 nan 0.000 0.433 94 S N -1.421 113.985 115.700 -0.490 0.000 2.527 94 S HA 0.130 4.600 4.470 0.000 0.000 0.222 94 S C 1.378 175.815 174.600 -0.270 0.000 0.985 94 S CA 0.456 58.361 58.200 -0.492 0.000 0.921 94 S CB 0.485 63.136 63.200 -0.914 0.000 0.772 94 S HN 0.501 nan 8.310 nan 0.000 0.529 95 G N 0.078 108.749 108.800 -0.215 0.000 2.132 95 G HA2 0.172 4.132 3.960 0.000 0.000 0.228 95 G HA3 0.172 4.132 3.960 0.000 0.000 0.228 95 G C 0.853 175.690 174.900 -0.105 0.000 1.000 95 G CA 0.156 45.209 45.100 -0.078 0.000 0.693 95 G HN 1.818 nan 8.290 nan 0.000 0.515 96 G N -1.436 107.101 108.800 -0.440 0.000 2.273 96 G HA2 -0.099 3.861 3.960 0.000 0.000 0.162 96 G HA3 -0.099 3.861 3.960 0.000 0.000 0.162 96 G C 0.271 175.049 174.900 -0.203 0.000 1.006 96 G CA 0.225 45.005 45.100 -0.532 0.000 0.704 96 G HN 0.854 nan 8.290 nan 0.000 0.487 97 R N 0.362 120.772 120.500 -0.149 0.000 2.402 97 R HA 0.350 4.690 4.340 0.000 0.000 0.331 97 R C -0.314 176.110 176.300 0.206 0.000 1.040 97 R CA -0.219 55.917 56.100 0.060 0.000 0.980 97 R CB 0.594 30.983 30.300 0.150 0.000 0.967 97 R HN 0.161 nan 8.270 nan 0.000 0.440 98 L N 5.049 126.407 121.223 0.226 0.000 2.288 98 L HA 0.221 4.561 4.340 0.000 0.000 0.283 98 L C -0.304 176.669 176.870 0.171 0.000 1.072 98 L CA 0.214 55.186 54.840 0.220 0.000 0.862 98 L CB 0.210 42.348 42.059 0.131 0.000 1.245 98 L HN 0.431 nan 8.230 nan 0.000 0.432 99 R N 4.145 124.745 120.500 0.167 0.000 2.494 99 R HA 0.442 4.782 4.340 0.000 0.000 0.305 99 R C -0.568 175.655 176.300 -0.128 0.000 0.959 99 R CA -0.901 55.218 56.100 0.031 0.000 0.864 99 R CB 2.103 32.386 30.300 -0.028 0.000 1.159 99 R HN 0.504 nan 8.270 nan 0.000 0.446 100 R N 3.878 124.238 120.500 -0.233 0.000 2.298 100 R HA 0.217 4.557 4.340 0.000 0.000 0.310 100 R C -2.093 173.914 176.300 -0.489 0.000 1.068 100 R CA -1.400 54.331 56.100 -0.614 0.000 0.957 100 R CB 0.569 30.666 30.300 -0.340 0.000 1.003 100 R HN 0.298 nan 8.270 nan 0.000 0.454 101 P HA -0.024 nan 4.420 nan 0.000 0.267 101 P C 0.668 177.818 177.300 -0.251 0.000 1.205 101 P CA -0.252 62.643 63.100 -0.341 0.000 0.765 101 P CB 0.937 32.458 31.700 -0.298 0.000 0.828 102 V N 2.106 121.921 119.914 -0.165 0.000 2.469 102 V HA -0.227 3.893 4.120 0.000 0.000 0.251 102 V C 1.858 177.899 176.094 -0.089 0.000 1.064 102 V CA 1.838 64.070 62.300 -0.114 0.000 1.066 102 V CB -1.014 30.759 31.823 -0.085 0.000 0.667 102 V HN 0.565 nan 8.190 nan 0.000 0.461 103 N N -0.372 118.279 118.700 -0.082 0.000 2.515 103 N HA 0.005 4.745 4.740 0.000 0.000 0.185 103 N C 0.060 175.545 175.510 -0.042 0.000 1.109 103 N CA 0.293 53.313 53.050 -0.050 0.000 0.903 103 N CB 0.199 38.666 38.487 -0.033 0.000 0.969 103 N HN 0.341 nan 8.380 nan 0.000 0.450 104 V N 2.117 121.989 119.914 -0.071 0.000 2.417 104 V HA 0.362 4.482 4.120 0.000 0.000 0.291 104 V C -2.173 173.906 176.094 -0.024 0.000 1.024 104 V CA -1.998 60.282 62.300 -0.033 0.000 0.861 104 V CB 1.739 33.541 31.823 -0.036 0.000 0.985 104 V HN -0.067 nan 8.190 nan 0.000 0.436 105 P HA 0.044 nan 4.420 nan 0.000 0.267 105 P C 0.729 178.066 177.300 0.061 0.000 1.200 105 P CA -0.198 62.917 63.100 0.025 0.000 0.772 105 P CB 0.688 32.406 31.700 0.029 0.000 0.855 106 L N 3.398 124.653 121.223 0.054 0.000 2.079 106 L HA -0.197 4.143 4.340 0.000 0.000 0.210 106 L C 1.759 178.693 176.870 0.107 0.000 1.081 106 L CA 2.116 57.012 54.840 0.094 0.000 0.752 106 L CB -1.069 41.023 42.059 0.056 0.000 0.896 106 L HN 0.436 nan 8.230 nan 0.000 0.433 107 D N -0.749 119.691 120.400 0.067 0.000 2.117 107 D HA -0.244 4.396 4.640 0.000 0.000 0.198 107 D C 2.201 178.534 176.300 0.055 0.000 0.982 107 D CA 1.821 55.850 54.000 0.049 0.000 0.828 107 D CB -0.691 40.127 40.800 0.030 0.000 0.967 107 D HN 0.488 nan 8.370 nan 0.000 0.464 108 I N -0.460 120.155 120.570 0.074 0.000 2.179 108 I HA -0.222 3.948 4.170 0.000 0.000 0.242 108 I C 2.431 178.621 176.117 0.121 0.000 1.088 108 I CA 0.950 62.299 61.300 0.081 0.000 1.357 108 I CB -0.338 37.714 38.000 0.085 0.000 1.051 108 I HN -0.129 nan 8.210 nan 0.000 0.409 109 F N 1.627 121.575 119.950 -0.003 0.000 2.134 109 F HA -0.224 4.303 4.527 0.000 0.000 0.299 109 F C 2.703 178.497 175.800 -0.011 0.000 1.097 109 F CA 1.637 59.633 58.000 -0.007 0.000 1.264 109 F CB -0.361 38.627 39.000 -0.021 0.000 1.001 109 F HN -0.060 nan 8.300 nan 0.000 0.479 110 S N -0.491 115.200 115.700 -0.015 0.000 2.423 110 S HA -0.196 4.274 4.470 0.000 0.000 0.231 110 S C 1.798 176.325 174.600 -0.123 0.000 1.014 110 S CA 1.199 59.332 58.200 -0.111 0.000 0.965 110 S CB -0.307 62.878 63.200 -0.025 0.000 0.785 110 S HN 0.403 nan 8.310 nan 0.000 0.495 111 E N 1.502 121.658 120.200 -0.073 0.000 2.072 111 E HA -0.113 4.237 4.350 0.000 0.000 0.191 111 E C 1.955 178.511 176.600 -0.072 0.000 0.985 111 E CA 1.004 57.371 56.400 -0.056 0.000 0.801 111 E CB -0.037 29.643 29.700 -0.032 0.000 0.750 111 E HN 0.284 nan 8.360 nan 0.000 0.452 112 E N 0.164 120.301 120.200 -0.105 0.000 2.106 112 E HA -0.147 4.203 4.350 0.000 0.000 0.192 112 E C 2.284 178.847 176.600 -0.061 0.000 0.984 112 E CA 0.814 57.186 56.400 -0.048 0.000 0.806 112 E CB -0.270 29.441 29.700 0.020 0.000 0.750 112 E HN 0.419 nan 8.360 nan 0.000 0.458 113 I N 1.035 121.414 120.570 -0.318 0.000 2.163 113 I HA -0.294 3.876 4.170 0.000 0.000 0.243 113 I C 2.603 178.600 176.117 -0.200 0.000 1.085 113 I CA 1.256 62.352 61.300 -0.341 0.000 1.347 113 I CB -0.220 37.509 38.000 -0.452 0.000 1.044 113 I HN 0.020 nan 8.210 nan 0.000 0.408 114 R N 0.016 120.427 120.500 -0.148 0.000 2.073 114 R HA -0.197 4.143 4.340 0.000 0.000 0.234 114 R C 2.399 178.637 176.300 -0.103 0.000 1.134 114 R CA 1.787 57.825 56.100 -0.105 0.000 0.952 114 R CB -0.760 29.502 30.300 -0.063 0.000 0.850 114 R HN 0.258 nan 8.270 nan 0.000 0.433 115 F N 0.881 120.693 119.950 -0.231 0.000 2.126 115 F HA -0.241 4.286 4.527 0.000 0.000 0.299 115 F C 1.525 177.089 175.800 -0.394 0.000 1.096 115 F CA 1.483 59.285 58.000 -0.330 0.000 1.255 115 F CB -0.324 38.391 39.000 -0.476 0.000 0.997 115 F HN -0.030 nan 8.300 nan 0.000 0.479 116 Y N 0.578 120.686 120.300 -0.320 0.000 2.578 116 Y HA 0.059 4.609 4.550 -0.000 0.000 0.297 116 Y C 0.667 176.368 175.900 -0.331 0.000 1.176 116 Y CA 0.629 58.487 58.100 -0.403 0.000 1.315 116 Y CB -0.611 37.690 38.460 -0.265 0.000 1.031 116 Y HN 0.149 nan 8.280 nan 0.000 0.524 117 E N -0.436 119.645 120.200 -0.197 0.000 2.320 117 E HA -0.262 4.088 4.350 0.000 0.000 0.234 117 E C 0.629 177.136 176.600 -0.154 0.000 1.183 117 E CA 0.165 56.471 56.400 -0.156 0.000 0.713 117 E CB -1.628 27.994 29.700 -0.130 0.000 1.226 117 E HN 0.553 nan 8.360 nan 0.000 0.382 118 L N -0.453 120.615 121.223 -0.257 0.000 2.022 118 L HA 0.105 4.445 4.340 0.000 0.000 0.204 118 L C 1.492 178.206 176.870 -0.260 0.000 1.076 118 L CA 1.325 55.914 54.840 -0.418 0.000 0.749 118 L CB -0.540 41.022 42.059 -0.828 0.000 0.903 118 L HN 0.532 nan 8.230 nan 0.000 0.439 119 G N 0.000 108.662 108.800 -0.230 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 45.026 45.100 -0.123 0.000 0.502 119 G HN 0.000 nan 8.290 nan 0.000 0.925