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 2pyo_1_E DATA FIRST_RESID 37 DATA SEQUENCE KPHRYRPGTV ALREIRRYQK STELLIRKLP FQRLVREIAQ DFKTDLRFQS DATA SEQUENCE SAVMALQEAS EAYLVGLFED TNLCAIHAKR VTIMPKDIQL ARRIRGERA 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 37 K HA 0.000 nan 4.320 nan 0.000 0.191 37 K C 0.000 176.593 176.600 -0.012 0.000 0.988 37 K CA 0.000 56.279 56.287 -0.014 0.000 0.838 37 K CB 0.000 32.487 32.500 -0.021 0.000 1.064 38 P HA -0.070 nan 4.420 nan 0.000 0.267 38 P C -1.019 176.277 177.300 -0.007 0.000 1.195 38 P CA -0.131 62.971 63.100 0.004 0.000 0.773 38 P CB 0.305 32.005 31.700 0.001 0.000 0.837 39 H N 3.363 122.380 119.070 -0.088 0.000 2.690 39 H HA 0.312 4.868 4.556 -0.000 0.000 0.314 39 H C -0.248 174.977 175.328 -0.171 0.000 1.069 39 H CA -0.046 55.910 56.048 -0.153 0.000 1.436 39 H CB 0.563 30.211 29.762 -0.190 0.000 1.462 39 H HN 0.309 nan 8.280 nan 0.000 0.511 40 R N 4.979 125.150 120.500 -0.549 0.000 2.514 40 R HA 0.149 4.489 4.340 -0.000 0.000 0.296 40 R C -0.995 175.049 176.300 -0.427 0.000 1.012 40 R CA -0.739 55.174 56.100 -0.312 0.000 0.897 40 R CB 1.573 31.783 30.300 -0.150 0.000 1.184 40 R HN 0.541 nan 8.270 nan 0.000 0.440 41 Y N 1.717 121.952 120.300 -0.108 0.000 2.379 41 Y HA 0.145 4.694 4.550 -0.000 0.000 0.337 41 Y C 1.285 177.150 175.900 -0.058 0.000 1.238 41 Y CA 0.129 58.190 58.100 -0.064 0.000 1.405 41 Y CB 0.672 39.151 38.460 0.031 0.000 1.310 41 Y HN 0.238 nan 8.280 nan 0.000 0.569 42 R N 2.505 123.076 120.500 0.118 0.000 2.679 42 R HA 0.179 4.519 4.340 -0.000 0.000 0.269 42 R C -2.468 173.867 176.300 0.058 0.000 1.076 42 R CA -1.721 54.410 56.100 0.052 0.000 1.160 42 R CB -0.215 30.104 30.300 0.031 0.000 1.054 42 R HN 0.342 nan 8.270 nan 0.000 0.507 43 P HA -0.014 nan 4.420 nan 0.000 0.260 43 P C 0.309 177.621 177.300 0.019 0.000 1.207 43 P CA 1.076 64.190 63.100 0.024 0.000 0.780 43 P CB 0.508 32.216 31.700 0.013 0.000 0.789 44 G N 2.476 111.285 108.800 0.015 0.000 2.352 44 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.204 44 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.204 44 G C 1.256 176.154 174.900 -0.003 0.000 1.004 44 G CA 0.339 45.441 45.100 0.004 0.000 0.648 44 G HN 0.406 nan 8.290 nan 0.000 0.491 45 T N 1.236 115.794 114.554 0.007 0.000 2.737 45 T HA -0.008 4.342 4.350 -0.000 0.000 0.265 45 T C 2.483 177.134 174.700 -0.082 0.000 1.038 45 T CA 1.959 64.046 62.100 -0.021 0.000 1.144 45 T CB -0.229 68.654 68.868 0.026 0.000 0.866 45 T HN 0.300 nan 8.240 nan 0.000 0.434 46 V N 1.810 121.682 119.914 -0.070 0.000 2.427 46 V HA -0.114 4.006 4.120 -0.000 0.000 0.248 46 V C 2.896 178.956 176.094 -0.057 0.000 1.051 46 V CA 1.468 63.709 62.300 -0.098 0.000 1.048 46 V CB -1.248 30.550 31.823 -0.041 0.000 0.666 46 V HN 0.509 nan 8.190 nan 0.000 0.456 47 A N 0.016 122.819 122.820 -0.028 0.000 1.908 47 A HA -0.180 4.139 4.320 -0.000 0.000 0.218 47 A C 2.219 179.789 177.584 -0.023 0.000 1.181 47 A CA 1.878 53.905 52.037 -0.017 0.000 0.627 47 A CB -0.542 18.449 19.000 -0.015 0.000 0.818 47 A HN 0.513 nan 8.150 nan 0.000 0.445 48 L N -1.311 119.892 121.223 -0.034 0.000 2.141 48 L HA -0.120 4.220 4.340 -0.000 0.000 0.209 48 L C 2.759 179.597 176.870 -0.054 0.000 1.094 48 L CA 1.452 56.270 54.840 -0.036 0.000 0.763 48 L CB -0.402 41.636 42.059 -0.035 0.000 0.908 48 L HN 0.460 nan 8.230 nan 0.000 0.437 49 R N 0.505 120.956 120.500 -0.081 0.000 2.092 49 R HA -0.166 4.174 4.340 -0.000 0.000 0.231 49 R C 2.018 178.253 176.300 -0.108 0.000 1.119 49 R CA 1.439 57.473 56.100 -0.109 0.000 0.970 49 R CB 0.010 30.217 30.300 -0.155 0.000 0.864 49 R HN 0.423 nan 8.270 nan 0.000 0.440 50 E N 0.241 120.400 120.200 -0.067 0.000 2.107 50 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 50 E C 2.055 178.675 176.600 0.033 0.000 0.982 50 E CA 1.211 57.594 56.400 -0.029 0.000 0.809 50 E CB -0.048 29.722 29.700 0.117 0.000 0.756 50 E HN 0.393 nan 8.360 nan 0.000 0.459 51 I N 1.075 121.662 120.570 0.028 0.000 2.208 51 I HA -0.299 3.871 4.170 -0.000 0.000 0.245 51 I C 2.437 178.556 176.117 0.002 0.000 1.097 51 I CA 1.277 62.598 61.300 0.035 0.000 1.363 51 I CB -0.265 37.738 38.000 0.005 0.000 1.051 51 I HN 0.048 nan 8.210 nan 0.000 0.413 52 R N 0.167 120.643 120.500 -0.041 0.000 2.092 52 R HA -0.140 4.200 4.340 -0.000 0.000 0.231 52 R C 2.425 178.668 176.300 -0.096 0.000 1.119 52 R CA 0.996 57.062 56.100 -0.056 0.000 0.970 52 R CB -0.373 29.889 30.300 -0.063 0.000 0.864 52 R HN 0.367 nan 8.270 nan 0.000 0.440 53 R N 0.397 120.791 120.500 -0.178 0.000 2.066 53 R HA -0.136 4.204 4.340 -0.000 0.000 0.232 53 R C 1.522 177.618 176.300 -0.340 0.000 1.131 53 R CA 1.530 57.443 56.100 -0.312 0.000 0.955 53 R CB -0.203 29.795 30.300 -0.503 0.000 0.851 53 R HN 0.260 nan 8.270 nan 0.000 0.432 54 Y N 0.379 120.658 120.300 -0.034 0.000 2.457 54 Y HA 0.001 4.551 4.550 -0.000 0.000 0.292 54 Y C 2.290 178.174 175.900 -0.026 0.000 1.125 54 Y CA 0.651 58.733 58.100 -0.031 0.000 1.254 54 Y CB 0.211 38.648 38.460 -0.038 0.000 1.012 54 Y HN 0.190 nan 8.280 nan 0.000 0.555 55 Q N 0.180 120.027 119.800 0.079 0.000 2.378 55 Q HA -0.130 4.210 4.340 -0.000 0.000 0.205 55 Q C 1.962 177.973 176.000 0.019 0.000 0.954 55 Q CA 0.723 56.554 55.803 0.046 0.000 0.901 55 Q CB 0.129 28.882 28.738 0.026 0.000 0.981 55 Q HN 0.391 nan 8.270 nan 0.000 0.483 56 K N 0.466 120.863 120.400 -0.005 0.000 2.323 56 K HA 0.014 4.334 4.320 -0.000 0.000 0.197 56 K C 0.361 176.957 176.600 -0.008 0.000 1.043 56 K CA 0.350 56.627 56.287 -0.017 0.000 0.997 56 K CB 0.488 32.961 32.500 -0.044 0.000 0.807 56 K HN 0.063 nan 8.250 nan 0.000 0.497 57 S N -0.780 114.925 115.700 0.008 0.000 2.745 57 S HA 0.211 4.681 4.470 -0.000 0.000 0.292 57 S C 0.578 175.203 174.600 0.042 0.000 1.133 57 S CA -0.354 57.860 58.200 0.023 0.000 0.998 57 S CB 1.505 64.721 63.200 0.027 0.000 1.087 57 S HN 0.210 nan 8.310 nan 0.000 0.551 58 T N -3.135 111.439 114.554 0.034 0.000 3.111 58 T HA 0.178 4.528 4.350 -0.000 0.000 0.284 58 T C 0.300 175.014 174.700 0.022 0.000 0.983 58 T CA -0.392 61.725 62.100 0.027 0.000 0.900 58 T CB -0.241 68.636 68.868 0.015 0.000 1.132 58 T HN 0.747 nan 8.240 nan 0.000 0.531 59 E N 2.241 122.461 120.200 0.033 0.000 2.409 59 E HA 0.211 4.561 4.350 -0.000 0.000 0.257 59 E C -0.366 176.238 176.600 0.007 0.000 1.150 59 E CA -0.539 55.874 56.400 0.021 0.000 0.942 59 E CB 0.773 30.494 29.700 0.034 0.000 0.979 59 E HN 0.455 nan 8.360 nan 0.000 0.447 60 L N 1.983 123.194 121.223 -0.021 0.000 2.416 60 L HA 0.048 4.388 4.340 -0.000 0.000 0.272 60 L C 1.336 178.176 176.870 -0.049 0.000 1.161 60 L CA -0.254 54.552 54.840 -0.057 0.000 0.845 60 L CB 0.275 42.278 42.059 -0.093 0.000 1.119 60 L HN 0.509 nan 8.230 nan 0.000 0.464 61 L N 3.903 125.080 121.223 -0.076 0.000 2.529 61 L HA 0.248 4.588 4.340 -0.000 0.000 0.223 61 L C 0.446 177.267 176.870 -0.081 0.000 1.113 61 L CA 0.215 54.995 54.840 -0.099 0.000 0.861 61 L CB 0.110 42.065 42.059 -0.173 0.000 1.012 61 L HN 0.495 nan 8.230 nan 0.000 0.461 62 I N 0.292 120.818 120.570 -0.075 0.000 2.392 62 I HA 0.226 4.396 4.170 -0.000 0.000 0.295 62 I C 0.269 176.378 176.117 -0.013 0.000 0.985 62 I CA -0.885 60.396 61.300 -0.032 0.000 1.221 62 I CB 1.136 39.121 38.000 -0.025 0.000 1.366 62 I HN 0.001 nan 8.210 nan 0.000 0.467 63 R N 4.632 125.147 120.500 0.025 0.000 2.585 63 R HA -0.038 4.302 4.340 -0.000 0.000 0.275 63 R C 1.021 177.360 176.300 0.064 0.000 1.018 63 R CA 0.215 56.336 56.100 0.035 0.000 1.072 63 R CB 0.265 30.588 30.300 0.039 0.000 0.953 63 R HN 0.644 nan 8.270 nan 0.000 0.419 64 K N 2.336 122.763 120.400 0.046 0.000 1.973 64 K HA -0.200 4.120 4.320 -0.000 0.000 0.212 64 K C 1.902 178.563 176.600 0.102 0.000 1.047 64 K CA 1.351 57.679 56.287 0.067 0.000 0.937 64 K CB -0.184 32.337 32.500 0.036 0.000 0.721 64 K HN 0.351 nan 8.250 nan 0.000 0.440 65 L N 1.436 122.695 121.223 0.061 0.000 2.013 65 L HA -0.099 4.241 4.340 -0.000 0.000 0.212 65 L C -1.254 175.640 176.870 0.040 0.000 1.073 65 L CA 1.803 56.668 54.840 0.042 0.000 0.753 65 L CB -1.062 41.011 42.059 0.024 0.000 0.890 65 L HN 0.185 nan 8.230 nan 0.000 0.432 66 P HA -0.200 nan 4.420 nan 0.000 0.218 66 P C 1.563 178.885 177.300 0.036 0.000 1.148 66 P CA 1.470 64.592 63.100 0.036 0.000 0.822 66 P CB -0.214 31.515 31.700 0.049 0.000 0.784 67 F N 0.407 120.336 119.950 -0.035 0.000 2.163 67 F HA -0.117 4.410 4.527 -0.000 0.000 0.297 67 F C 2.398 178.153 175.800 -0.074 0.000 1.094 67 F CA 1.323 59.298 58.000 -0.042 0.000 1.290 67 F CB -0.581 38.400 39.000 -0.032 0.000 1.017 67 F HN -0.156 nan 8.300 nan 0.000 0.483 68 Q N 0.206 120.003 119.800 -0.005 0.000 2.170 68 Q HA -0.193 4.147 4.340 -0.000 0.000 0.203 68 Q C 2.255 178.117 176.000 -0.230 0.000 0.976 68 Q CA 1.455 57.182 55.803 -0.127 0.000 0.858 68 Q CB -0.095 28.625 28.738 -0.030 0.000 0.907 68 Q HN 0.410 nan 8.270 nan 0.000 0.433 69 R N -0.180 120.222 120.500 -0.163 0.000 2.090 69 R HA -0.095 4.245 4.340 -0.000 0.000 0.228 69 R C 2.338 178.517 176.300 -0.202 0.000 1.110 69 R CA 0.886 56.897 56.100 -0.148 0.000 0.973 69 R CB -0.272 29.976 30.300 -0.087 0.000 0.869 69 R HN 0.262 nan 8.270 nan 0.000 0.440 70 L N 0.876 121.939 121.223 -0.268 0.000 2.046 70 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 70 L C 1.953 178.613 176.870 -0.350 0.000 1.077 70 L CA 1.609 56.269 54.840 -0.299 0.000 0.747 70 L CB -0.413 41.426 42.059 -0.367 0.000 0.896 70 L HN -0.118 nan 8.230 nan 0.000 0.432 71 V N -0.069 119.546 119.914 -0.499 0.000 2.358 71 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 71 V C 2.753 178.644 176.094 -0.339 0.000 1.047 71 V CA 1.918 63.946 62.300 -0.454 0.000 1.035 71 V CB -0.594 30.873 31.823 -0.593 0.000 0.658 71 V HN 0.450 nan 8.190 nan 0.000 0.452 72 R N -0.325 119.968 120.500 -0.345 0.000 2.092 72 R HA -0.163 4.177 4.340 -0.000 0.000 0.231 72 R C 2.383 178.645 176.300 -0.064 0.000 1.119 72 R CA 1.525 57.514 56.100 -0.184 0.000 0.970 72 R CB -0.239 29.971 30.300 -0.150 0.000 0.864 72 R HN 0.630 nan 8.270 nan 0.000 0.440 73 E N 1.096 121.233 120.200 -0.105 0.000 2.047 73 E HA -0.182 4.168 4.350 -0.000 0.000 0.191 73 E C 1.932 178.480 176.600 -0.087 0.000 0.987 73 E CA 1.103 57.452 56.400 -0.084 0.000 0.799 73 E CB 0.019 29.660 29.700 -0.100 0.000 0.752 73 E HN 0.274 nan 8.360 nan 0.000 0.449 74 I N 0.956 121.466 120.570 -0.100 0.000 2.252 74 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 74 I C 2.613 178.718 176.117 -0.021 0.000 1.102 74 I CA 0.956 62.191 61.300 -0.108 0.000 1.385 74 I CB -0.333 37.630 38.000 -0.061 0.000 1.064 74 I HN 0.178 nan 8.210 nan 0.000 0.414 75 A N 0.043 122.943 122.820 0.133 0.000 1.902 75 A HA -0.279 4.041 4.320 -0.000 0.000 0.217 75 A C 2.311 180.016 177.584 0.202 0.000 1.181 75 A CA 1.699 53.925 52.037 0.316 0.000 0.623 75 A CB -0.695 18.611 19.000 0.509 0.000 0.818 75 A HN 0.491 nan 8.150 nan 0.000 0.443 76 Q N -0.425 119.436 119.800 0.102 0.000 2.124 76 Q HA -0.218 4.121 4.340 -0.000 0.000 0.202 76 Q C 0.852 176.849 176.000 -0.005 0.000 0.977 76 Q CA 1.695 57.531 55.803 0.055 0.000 0.850 76 Q CB -0.151 28.603 28.738 0.027 0.000 0.901 76 Q HN 0.589 nan 8.270 nan 0.000 0.429 77 D N -0.719 119.619 120.400 -0.104 0.000 2.350 77 D HA -0.098 4.542 4.640 -0.000 0.000 0.216 77 D C 1.052 177.218 176.300 -0.224 0.000 0.968 77 D CA 0.795 54.677 54.000 -0.198 0.000 0.894 77 D CB -0.017 40.595 40.800 -0.312 0.000 0.909 77 D HN 0.333 nan 8.370 nan 0.000 0.520 78 F N 0.008 119.964 119.950 0.011 0.000 2.383 78 F HA 0.104 4.631 4.527 -0.000 0.000 0.287 78 F C 1.046 176.848 175.800 0.003 0.000 1.069 78 F CA -0.060 57.944 58.000 0.006 0.000 1.402 78 F CB 0.612 39.617 39.000 0.010 0.000 1.116 78 F HN -0.274 nan 8.300 nan 0.000 0.549 79 K N 0.259 120.781 120.400 0.203 0.000 2.543 79 K HA 0.261 4.581 4.320 -0.000 0.000 0.255 79 K C -0.541 176.104 176.600 0.075 0.000 0.934 79 K CA -0.524 55.828 56.287 0.109 0.000 0.810 79 K CB 1.288 33.839 32.500 0.085 0.000 1.315 79 K HN 0.034 nan 8.250 nan 0.000 0.433 80 T N 0.229 114.811 114.554 0.046 0.000 2.881 80 T HA 0.384 4.734 4.350 -0.000 0.000 0.278 80 T C -0.440 174.277 174.700 0.029 0.000 0.982 80 T CA 0.041 62.163 62.100 0.036 0.000 0.989 80 T CB 0.605 69.487 68.868 0.023 0.000 1.058 80 T HN 0.699 nan 8.240 nan 0.000 0.529 81 D N -0.771 119.647 120.400 0.030 0.000 3.012 81 D HA -0.131 4.509 4.640 -0.000 0.000 0.222 81 D C -0.248 176.060 176.300 0.013 0.000 1.167 81 D CA 0.590 54.603 54.000 0.022 0.000 0.854 81 D CB -1.976 38.831 40.800 0.011 0.000 1.107 81 D HN 0.617 nan 8.370 nan 0.000 0.421 82 L N -0.185 121.051 121.223 0.022 0.000 2.395 82 L HA 0.410 4.750 4.340 -0.000 0.000 0.269 82 L C 1.159 178.028 176.870 -0.003 0.000 1.133 82 L CA -0.123 54.694 54.840 -0.038 0.000 0.812 82 L CB 0.806 42.814 42.059 -0.084 0.000 1.125 82 L HN -0.181 nan 8.230 nan 0.000 0.452 83 R N 1.579 122.022 120.500 -0.095 0.000 2.778 83 R HA 0.651 4.991 4.340 -0.000 0.000 0.277 83 R C -1.539 174.666 176.300 -0.160 0.000 0.977 83 R CA -0.630 55.471 56.100 0.002 0.000 0.950 83 R CB 1.911 32.212 30.300 0.002 0.000 1.165 83 R HN 0.240 nan 8.270 nan 0.000 0.474 84 F N 0.772 120.731 119.950 0.016 0.000 2.529 84 F HA 0.304 4.831 4.527 -0.000 0.000 0.320 84 F C 0.304 176.117 175.800 0.021 0.000 1.118 84 F CA -0.799 57.213 58.000 0.020 0.000 0.915 84 F CB 1.994 41.010 39.000 0.026 0.000 1.161 84 F HN 0.213 nan 8.300 nan 0.000 0.445 85 Q N 1.001 120.900 119.800 0.164 0.000 2.392 85 Q HA 0.126 4.466 4.340 -0.000 0.000 0.262 85 Q C 1.178 177.268 176.000 0.150 0.000 1.003 85 Q CA 0.326 56.199 55.803 0.116 0.000 0.888 85 Q CB 0.964 29.747 28.738 0.075 0.000 1.260 85 Q HN 0.869 nan 8.270 nan 0.000 0.435 86 S N 0.188 115.952 115.700 0.106 0.000 2.419 86 S HA -0.190 4.280 4.470 -0.000 0.000 0.233 86 S C 1.807 176.462 174.600 0.091 0.000 1.016 86 S CA 1.402 59.658 58.200 0.094 0.000 0.974 86 S CB -0.264 62.975 63.200 0.064 0.000 0.786 86 S HN 0.696 nan 8.310 nan 0.000 0.492 87 S N 1.779 117.529 115.700 0.083 0.000 2.461 87 S HA 0.327 4.797 4.470 -0.000 0.000 0.228 87 S C 1.959 176.616 174.600 0.096 0.000 1.005 87 S CA 0.392 58.635 58.200 0.072 0.000 0.942 87 S CB -0.567 62.665 63.200 0.053 0.000 0.776 87 S HN 0.723 nan 8.310 nan 0.000 0.514 88 A N 1.734 124.636 122.820 0.137 0.000 1.898 88 A HA 0.109 4.429 4.320 -0.000 0.000 0.216 88 A C 2.325 180.030 177.584 0.201 0.000 1.181 88 A CA 1.540 53.687 52.037 0.184 0.000 0.620 88 A CB -1.022 18.142 19.000 0.275 0.000 0.819 88 A HN 0.443 nan 8.150 nan 0.000 0.442 89 V N -0.116 119.906 119.914 0.181 0.000 2.515 89 V HA -0.230 3.890 4.120 -0.000 0.000 0.250 89 V C 2.586 178.776 176.094 0.159 0.000 1.058 89 V CA 1.727 64.109 62.300 0.136 0.000 1.064 89 V CB -0.649 31.203 31.823 0.049 0.000 0.675 89 V HN 0.471 nan 8.190 nan 0.000 0.461 90 M N -0.110 119.549 119.600 0.098 0.000 2.200 90 M HA -0.009 4.471 4.480 -0.000 0.000 0.265 90 M C 2.418 178.735 176.300 0.029 0.000 1.066 90 M CA 1.885 57.210 55.300 0.041 0.000 1.127 90 M CB -1.429 31.188 32.600 0.029 0.000 1.379 90 M HN 0.387 nan 8.290 nan 0.000 0.420 91 A N 0.487 123.345 122.820 0.062 0.000 1.877 91 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 91 A C 2.304 179.928 177.584 0.067 0.000 1.186 91 A CA 1.408 53.478 52.037 0.055 0.000 0.620 91 A CB -0.973 18.067 19.000 0.068 0.000 0.822 91 A HN 0.456 nan 8.150 nan 0.000 0.443 92 L N -1.063 120.237 121.223 0.128 0.000 2.046 92 L HA -0.243 4.097 4.340 -0.000 0.000 0.208 92 L C 2.891 179.847 176.870 0.143 0.000 1.077 92 L CA 1.820 56.776 54.840 0.192 0.000 0.747 92 L CB -0.462 41.773 42.059 0.293 0.000 0.896 92 L HN 0.539 nan 8.230 nan 0.000 0.432 93 Q N -0.340 119.434 119.800 -0.043 0.000 2.119 93 Q HA -0.195 4.145 4.340 -0.000 0.000 0.201 93 Q C 2.129 177.955 176.000 -0.290 0.000 0.972 93 Q CA 1.171 56.609 55.803 -0.609 0.000 0.847 93 Q CB 0.192 28.427 28.738 -0.838 0.000 0.903 93 Q HN 0.445 nan 8.270 nan 0.000 0.433 94 E N -0.100 120.024 120.200 -0.127 0.000 2.106 94 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 94 E C 1.819 178.407 176.600 -0.020 0.000 0.984 94 E CA 1.015 57.374 56.400 -0.067 0.000 0.806 94 E CB -0.089 29.594 29.700 -0.029 0.000 0.750 94 E HN 0.405 nan 8.360 nan 0.000 0.458 95 A N 1.033 123.860 122.820 0.011 0.000 1.930 95 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 95 A C 2.461 180.098 177.584 0.087 0.000 1.175 95 A CA 1.465 53.532 52.037 0.049 0.000 0.627 95 A CB -0.294 18.736 19.000 0.050 0.000 0.815 95 A HN 0.121 nan 8.150 nan 0.000 0.443 96 S N -0.268 115.479 115.700 0.078 0.000 2.368 96 S HA -0.127 4.343 4.470 -0.000 0.000 0.224 96 S C 1.844 176.523 174.600 0.132 0.000 1.029 96 S CA 1.377 59.664 58.200 0.145 0.000 0.988 96 S CB -0.254 63.067 63.200 0.201 0.000 0.838 96 S HN 0.694 nan 8.310 nan 0.000 0.462 97 E N 1.240 121.448 120.200 0.014 0.000 2.106 97 E HA -0.040 4.310 4.350 -0.000 0.000 0.192 97 E C 2.340 178.964 176.600 0.041 0.000 0.984 97 E CA 0.873 57.278 56.400 0.009 0.000 0.806 97 E CB -0.216 29.446 29.700 -0.064 0.000 0.750 97 E HN 0.489 nan 8.360 nan 0.000 0.458 98 A N 0.908 123.758 122.820 0.049 0.000 1.933 98 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 98 A C 2.027 179.652 177.584 0.069 0.000 1.175 98 A CA 1.308 53.376 52.037 0.052 0.000 0.628 98 A CB -0.716 18.316 19.000 0.053 0.000 0.814 98 A HN 0.403 nan 8.150 nan 0.000 0.444 99 Y N 0.510 120.808 120.300 -0.003 0.000 2.145 99 Y HA -0.151 4.399 4.550 -0.000 0.000 0.286 99 Y C 1.919 177.799 175.900 -0.033 0.000 1.145 99 Y CA 1.915 60.008 58.100 -0.012 0.000 1.148 99 Y CB -0.333 38.123 38.460 -0.007 0.000 0.981 99 Y HN 0.204 nan 8.280 nan 0.000 0.507 100 L N -1.147 119.993 121.223 -0.139 0.000 2.056 100 L HA -0.198 4.142 4.340 -0.000 0.000 0.207 100 L C 2.380 179.166 176.870 -0.140 0.000 1.078 100 L CA 1.014 55.695 54.840 -0.265 0.000 0.749 100 L CB -0.736 41.307 42.059 -0.027 0.000 0.901 100 L HN 0.122 nan 8.230 nan 0.000 0.433 101 V N 0.272 120.202 119.914 0.026 0.000 2.295 101 V HA -0.234 3.885 4.120 -0.000 0.000 0.246 101 V C 2.620 178.734 176.094 0.032 0.000 1.049 101 V CA 2.116 64.481 62.300 0.109 0.000 1.024 101 V CB -1.280 30.579 31.823 0.059 0.000 0.648 101 V HN 0.576 nan 8.190 nan 0.000 0.447 102 G N -0.331 108.429 108.800 -0.065 0.000 2.422 102 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.218 102 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.218 102 G C 1.574 176.387 174.900 -0.144 0.000 1.146 102 G CA 1.065 46.115 45.100 -0.083 0.000 0.769 102 G HN 0.448 nan 8.290 nan 0.000 0.547 103 L N -0.388 120.642 121.223 -0.322 0.000 2.093 103 L HA 0.226 4.566 4.340 -0.000 0.000 0.208 103 L C 2.455 179.193 176.870 -0.221 0.000 1.085 103 L CA 1.362 55.978 54.840 -0.373 0.000 0.755 103 L CB -0.562 41.098 42.059 -0.664 0.000 0.904 103 L HN 0.259 nan 8.230 nan 0.000 0.435 104 F N -0.064 119.806 119.950 -0.133 0.000 2.234 104 F HA -0.168 4.359 4.527 -0.000 0.000 0.299 104 F C 2.319 178.083 175.800 -0.060 0.000 1.087 104 F CA 0.999 58.950 58.000 -0.081 0.000 1.340 104 F CB -0.042 38.916 39.000 -0.071 0.000 1.031 104 F HN 0.187 nan 8.300 nan 0.000 0.500 105 E N 0.249 120.520 120.200 0.119 0.000 2.047 105 E HA -0.204 4.146 4.350 -0.000 0.000 0.191 105 E C 1.689 178.309 176.600 0.035 0.000 0.987 105 E CA 1.443 57.878 56.400 0.060 0.000 0.799 105 E CB -0.118 29.598 29.700 0.028 0.000 0.752 105 E HN 0.311 nan 8.360 nan 0.000 0.449 106 D N -0.042 120.359 120.400 0.003 0.000 2.144 106 D HA -0.108 4.532 4.640 -0.000 0.000 0.199 106 D C 1.957 178.258 176.300 0.002 0.000 0.984 106 D CA 1.227 55.219 54.000 -0.014 0.000 0.834 106 D CB -0.463 40.311 40.800 -0.044 0.000 0.955 106 D HN 0.097 nan 8.370 nan 0.000 0.465 107 T N 0.843 115.407 114.554 0.018 0.000 2.746 107 T HA -0.168 4.181 4.350 -0.000 0.000 0.267 107 T C 1.735 176.475 174.700 0.066 0.000 1.039 107 T CA 1.288 63.414 62.100 0.044 0.000 1.142 107 T CB -0.297 68.624 68.868 0.090 0.000 0.866 107 T HN 0.056 nan 8.240 nan 0.000 0.444 108 N N 0.951 119.699 118.700 0.081 0.000 2.166 108 N HA 0.006 4.746 4.740 -0.000 0.000 0.186 108 N C 1.669 177.207 175.510 0.047 0.000 1.019 108 N CA 0.929 54.016 53.050 0.062 0.000 0.856 108 N CB -0.446 38.073 38.487 0.053 0.000 0.993 108 N HN 0.361 nan 8.380 nan 0.000 0.426 109 L N -0.728 120.517 121.223 0.036 0.000 2.141 109 L HA -0.133 4.207 4.340 -0.000 0.000 0.209 109 L C 2.189 179.087 176.870 0.047 0.000 1.094 109 L CA 0.568 55.428 54.840 0.033 0.000 0.763 109 L CB -0.349 41.713 42.059 0.006 0.000 0.908 109 L HN 0.299 nan 8.230 nan 0.000 0.437 110 C N -0.393 118.929 119.300 0.036 0.000 2.457 110 C HA -0.037 4.423 4.460 -0.000 0.000 0.278 110 C C 3.112 178.162 174.990 0.099 0.000 1.309 110 C CA 0.602 59.651 59.018 0.052 0.000 1.735 110 C CB -0.840 26.915 27.740 0.025 0.000 1.992 110 C HN 0.600 nan 8.230 nan 0.000 0.493 111 A N 0.781 123.646 122.820 0.074 0.000 1.855 111 A HA -0.109 4.211 4.320 -0.000 0.000 0.215 111 A C 2.005 179.630 177.584 0.069 0.000 1.191 111 A CA 1.539 53.615 52.037 0.065 0.000 0.613 111 A CB -0.657 18.374 19.000 0.051 0.000 0.829 111 A HN 0.555 nan 8.150 nan 0.000 0.442 112 I N -1.069 119.543 120.570 0.069 0.000 2.335 112 I HA -0.292 3.878 4.170 -0.000 0.000 0.251 112 I C 2.443 178.611 176.117 0.085 0.000 1.129 112 I CA 1.839 63.175 61.300 0.061 0.000 1.402 112 I CB -0.398 37.635 38.000 0.055 0.000 1.069 112 I HN 0.570 nan 8.210 nan 0.000 0.424 113 H N 0.956 120.031 119.070 0.008 0.000 2.457 113 H HA -0.011 4.545 4.556 -0.000 0.000 0.294 113 H C 1.973 177.305 175.328 0.007 0.000 1.064 113 H CA 1.378 57.430 56.048 0.007 0.000 1.330 113 H CB 0.168 29.935 29.762 0.007 0.000 1.395 113 H HN 0.291 nan 8.280 nan 0.000 0.541 114 A N -0.032 122.813 122.820 0.042 0.000 2.251 114 A HA 0.155 4.475 4.320 -0.000 0.000 0.209 114 A C 0.736 178.301 177.584 -0.032 0.000 1.187 114 A CA 0.392 52.419 52.037 -0.017 0.000 0.823 114 A CB -0.185 18.835 19.000 0.035 0.000 0.846 114 A HN 0.513 nan 8.150 nan 0.000 0.486 115 K N -1.279 119.105 120.400 -0.027 0.000 3.251 115 K HA -0.157 4.163 4.320 -0.000 0.000 0.282 115 K C -0.078 176.520 176.600 -0.004 0.000 1.201 115 K CA 0.885 57.160 56.287 -0.021 0.000 0.827 115 K CB -1.198 31.279 32.500 -0.038 0.000 1.286 115 K HN 0.654 nan 8.250 nan 0.000 0.503 116 R N -0.637 119.867 120.500 0.008 0.000 2.923 116 R HA 0.532 4.872 4.340 -0.000 0.000 0.252 116 R C 0.978 177.287 176.300 0.014 0.000 1.130 116 R CA -0.201 55.906 56.100 0.011 0.000 1.043 116 R CB 1.366 31.675 30.300 0.016 0.000 1.205 116 R HN 0.046 nan 8.270 nan 0.000 0.495 117 V N -3.495 116.426 119.914 0.012 0.000 3.382 117 V HA 0.281 4.401 4.120 -0.000 0.000 0.296 117 V C -0.143 175.956 176.094 0.009 0.000 1.529 117 V CA -0.191 62.115 62.300 0.010 0.000 1.048 117 V CB 1.109 32.935 31.823 0.005 0.000 0.878 117 V HN 0.545 nan 8.190 nan 0.000 0.442 118 T N 4.572 119.134 114.554 0.013 0.000 2.758 118 T HA 0.690 5.040 4.350 -0.000 0.000 0.285 118 T C -0.029 174.686 174.700 0.025 0.000 0.981 118 T CA -0.146 61.961 62.100 0.013 0.000 0.965 118 T CB 1.678 70.553 68.868 0.012 0.000 0.927 118 T HN 0.535 nan 8.240 nan 0.000 0.448 119 I N 1.381 121.969 120.570 0.030 0.000 2.474 119 I HA 0.638 4.808 4.170 -0.000 0.000 0.287 119 I C -0.324 175.828 176.117 0.057 0.000 1.048 119 I CA -0.561 60.773 61.300 0.056 0.000 1.383 119 I CB 0.588 38.643 38.000 0.092 0.000 1.412 119 I HN 0.476 nan 8.210 nan 0.000 0.531 120 M N 5.229 124.863 119.600 0.057 0.000 2.727 120 M HA 0.434 4.914 4.480 -0.000 0.000 0.300 120 M C -1.961 174.369 176.300 0.049 0.000 1.246 120 M CA -1.483 53.846 55.300 0.049 0.000 0.835 120 M CB 2.099 34.721 32.600 0.035 0.000 1.755 120 M HN 0.264 nan 8.290 nan 0.000 0.473 121 P HA -0.217 nan 4.420 nan 0.000 0.216 121 P C 0.639 177.953 177.300 0.024 0.000 1.153 121 P CA 1.567 64.686 63.100 0.031 0.000 0.858 121 P CB -0.099 31.617 31.700 0.026 0.000 0.789 122 K N -1.058 119.356 120.400 0.025 0.000 2.362 122 K HA -0.122 4.198 4.320 -0.000 0.000 0.200 122 K C 1.161 177.775 176.600 0.023 0.000 1.046 122 K CA 1.451 57.751 56.287 0.022 0.000 0.952 122 K CB -0.571 31.943 32.500 0.024 0.000 0.753 122 K HN 0.100 nan 8.250 nan 0.000 0.466 123 D N 1.423 121.841 120.400 0.030 0.000 2.137 123 D HA -0.013 4.627 4.640 -0.000 0.000 0.202 123 D C 2.060 178.368 176.300 0.013 0.000 0.970 123 D CA 0.909 54.927 54.000 0.031 0.000 0.837 123 D CB -0.028 40.800 40.800 0.047 0.000 0.981 123 D HN 0.263 nan 8.370 nan 0.000 0.475 124 I N 1.073 121.647 120.570 0.007 0.000 2.252 124 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 124 I C 2.416 178.517 176.117 -0.026 0.000 1.102 124 I CA 1.098 62.380 61.300 -0.030 0.000 1.385 124 I CB -0.171 37.801 38.000 -0.046 0.000 1.064 124 I HN -0.070 nan 8.210 nan 0.000 0.414 125 Q N 0.140 119.935 119.800 -0.008 0.000 2.124 125 Q HA -0.230 4.110 4.340 -0.000 0.000 0.202 125 Q C 2.222 178.221 176.000 -0.003 0.000 0.977 125 Q CA 1.385 57.186 55.803 -0.003 0.000 0.850 125 Q CB -0.231 28.510 28.738 0.005 0.000 0.901 125 Q HN 0.378 nan 8.270 nan 0.000 0.429 126 L N 0.603 121.825 121.223 -0.001 0.000 2.027 126 L HA -0.096 4.244 4.340 -0.000 0.000 0.206 126 L C 2.151 179.012 176.870 -0.015 0.000 1.074 126 L CA 2.102 56.940 54.840 -0.003 0.000 0.745 126 L CB -0.869 41.192 42.059 0.003 0.000 0.898 126 L HN 0.129 nan 8.230 nan 0.000 0.433 127 A N -0.315 122.493 122.820 -0.021 0.000 1.902 127 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 127 A C 2.419 179.987 177.584 -0.026 0.000 1.181 127 A CA 1.854 53.873 52.037 -0.032 0.000 0.623 127 A CB -0.577 18.397 19.000 -0.044 0.000 0.818 127 A HN 0.521 nan 8.150 nan 0.000 0.443 128 R N -1.178 119.309 120.500 -0.022 0.000 2.115 128 R HA -0.075 4.265 4.340 -0.000 0.000 0.230 128 R C 2.471 178.774 176.300 0.004 0.000 1.111 128 R CA 1.352 57.450 56.100 -0.003 0.000 0.976 128 R CB -0.239 30.065 30.300 0.007 0.000 0.870 128 R HN 0.592 nan 8.270 nan 0.000 0.445 129 R N 1.119 121.619 120.500 -0.001 0.000 2.062 129 R HA -0.037 4.303 4.340 -0.000 0.000 0.229 129 R C 2.136 178.435 176.300 -0.002 0.000 1.128 129 R CA 1.235 57.336 56.100 0.001 0.000 0.960 129 R CB -0.142 30.158 30.300 0.000 0.000 0.855 129 R HN 0.126 nan 8.270 nan 0.000 0.432 130 I N 0.495 121.059 120.570 -0.009 0.000 2.361 130 I HA -0.245 3.925 4.170 -0.000 0.000 0.251 130 I C 2.190 178.302 176.117 -0.007 0.000 1.133 130 I CA 1.215 62.507 61.300 -0.013 0.000 1.413 130 I CB -0.238 37.747 38.000 -0.025 0.000 1.073 130 I HN 0.206 nan 8.210 nan 0.000 0.424 131 R N 0.634 121.131 120.500 -0.004 0.000 2.280 131 R HA -0.023 4.317 4.340 -0.000 0.000 0.207 131 R C 1.608 177.916 176.300 0.014 0.000 1.043 131 R CA 0.774 56.877 56.100 0.006 0.000 1.006 131 R CB -0.082 30.226 30.300 0.013 0.000 0.885 131 R HN 0.561 nan 8.270 nan 0.000 0.467 132 G N 0.735 109.542 108.800 0.011 0.000 2.176 132 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.253 132 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.253 132 G C 0.549 175.459 174.900 0.017 0.000 0.979 132 G CA 0.407 45.514 45.100 0.012 0.000 0.641 132 G HN 0.447 nan 8.290 nan 0.000 0.530 133 E N -0.234 119.981 120.200 0.026 0.000 2.472 133 E HA 0.063 4.413 4.350 -0.000 0.000 0.200 133 E C 1.571 178.184 176.600 0.023 0.000 1.046 133 E CA 0.526 56.946 56.400 0.033 0.000 0.871 133 E CB 0.119 29.857 29.700 0.063 0.000 0.806 133 E HN 0.426 nan 8.360 nan 0.000 0.533 134 R N -1.309 119.201 120.500 0.016 0.000 2.909 134 R HA 0.601 4.941 4.340 -0.000 0.000 0.262 134 R C -1.016 175.289 176.300 0.008 0.000 1.095 134 R CA -0.522 55.585 56.100 0.012 0.000 0.965 134 R CB 1.095 31.403 30.300 0.013 0.000 1.300 134 R HN -0.019 nan 8.270 nan 0.000 0.442 135 A N 0.000 122.824 122.820 0.007 0.000 2.254 135 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 135 A CA 0.000 52.041 52.037 0.006 0.000 0.836 135 A CB 0.000 19.003 19.000 0.006 0.000 0.831 135 A HN 0.000 nan 8.150 nan 0.000 0.486