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 3o62_1_E DATA FIRST_RESID 38 DATA SEQUENCE PHRYRPGTVA LREIRRYQKS TELLIRKLPF QRLVREIAQD FKTDLRFQSS DATA SEQUENCE AVMALQEASE AYLVALFEDT NLCAIHAKRV TIMPKDIQLA RRIRGERA 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 38 P HA 0.000 nan 4.420 nan 0.000 0.216 38 P C 0.000 177.333 177.300 0.055 0.000 1.155 38 P CA 0.000 63.123 63.100 0.038 0.000 0.800 38 P CB 0.000 31.710 31.700 0.017 0.000 0.726 39 H N 3.014 122.062 119.070 -0.037 0.000 2.517 39 H HA 0.579 5.135 4.556 0.000 0.000 0.317 39 H C -0.509 174.781 175.328 -0.064 0.000 1.080 39 H CA -0.424 55.578 56.048 -0.075 0.000 1.301 39 H CB 1.494 31.197 29.762 -0.098 0.000 1.425 39 H HN 0.359 nan 8.280 nan 0.000 0.471 40 R N 5.170 125.337 120.500 -0.556 0.000 2.532 40 R HA 0.192 4.532 4.340 0.000 0.000 0.297 40 R C -1.507 174.501 176.300 -0.487 0.000 0.984 40 R CA -0.632 55.251 56.100 -0.361 0.000 0.884 40 R CB 0.975 31.184 30.300 -0.152 0.000 1.182 40 R HN 0.455 nan 8.270 nan 0.000 0.442 41 Y N 2.285 122.414 120.300 -0.285 0.000 2.397 41 Y HA 0.179 4.729 4.550 0.000 0.000 0.335 41 Y C 1.135 176.971 175.900 -0.107 0.000 1.213 41 Y CA 0.135 58.131 58.100 -0.172 0.000 1.391 41 Y CB 0.661 39.072 38.460 -0.082 0.000 1.293 41 Y HN 0.379 nan 8.280 nan 0.000 0.557 42 R N 4.410 124.951 120.500 0.067 0.000 2.643 42 R HA 0.141 4.481 4.340 0.000 0.000 0.270 42 R C -2.368 173.958 176.300 0.043 0.000 1.061 42 R CA -1.595 54.522 56.100 0.029 0.000 1.107 42 R CB 0.167 30.479 30.300 0.020 0.000 0.999 42 R HN 0.380 nan 8.270 nan 0.000 0.460 43 P HA 0.026 nan 4.420 nan 0.000 0.265 43 P C -0.124 177.183 177.300 0.012 0.000 1.222 43 P CA 0.519 63.627 63.100 0.014 0.000 0.767 43 P CB 0.602 32.304 31.700 0.005 0.000 0.801 44 G N 2.754 111.559 108.800 0.009 0.000 2.165 44 G HA2 -0.188 3.772 3.960 0.000 0.000 0.226 44 G HA3 -0.188 3.772 3.960 0.000 0.000 0.226 44 G C 0.444 175.350 174.900 0.009 0.000 1.035 44 G CA 0.315 45.416 45.100 0.003 0.000 0.744 44 G HN 0.492 nan 8.290 nan 0.000 0.501 45 T N -1.833 112.732 114.554 0.019 0.000 3.051 45 T HA 0.209 4.559 4.350 0.000 0.000 0.254 45 T C 1.786 176.492 174.700 0.009 0.000 0.916 45 T CA 0.717 62.838 62.100 0.034 0.000 0.894 45 T CB 0.535 69.448 68.868 0.074 0.000 1.251 45 T HN 0.527 nan 8.240 nan 0.000 0.517 46 V N 1.861 121.754 119.914 -0.034 0.000 3.541 46 V HA 0.311 4.431 4.120 0.000 0.000 0.267 46 V C 2.424 178.455 176.094 -0.105 0.000 1.213 46 V CA 1.153 63.354 62.300 -0.165 0.000 1.149 46 V CB -0.589 31.031 31.823 -0.338 0.000 0.822 46 V HN 0.520 nan 8.190 nan 0.000 0.462 47 A N 0.187 122.976 122.820 -0.053 0.000 1.865 47 A HA -0.182 4.138 4.320 0.000 0.000 0.217 47 A C 1.976 179.541 177.584 -0.031 0.000 1.191 47 A CA 2.087 54.104 52.037 -0.034 0.000 0.623 47 A CB -0.567 18.419 19.000 -0.023 0.000 0.826 47 A HN 0.475 nan 8.150 nan 0.000 0.444 48 L N -0.346 120.860 121.223 -0.028 0.000 2.079 48 L HA -0.164 4.176 4.340 0.000 0.000 0.210 48 L C 2.540 179.386 176.870 -0.039 0.000 1.081 48 L CA 2.073 56.899 54.840 -0.023 0.000 0.752 48 L CB -0.702 41.349 42.059 -0.013 0.000 0.896 48 L HN 0.528 nan 8.230 nan 0.000 0.433 49 R N 0.294 120.755 120.500 -0.066 0.000 2.136 49 R HA -0.273 4.067 4.340 0.000 0.000 0.242 49 R C 2.143 178.374 176.300 -0.113 0.000 1.131 49 R CA 2.338 58.380 56.100 -0.097 0.000 0.937 49 R CB -0.318 29.895 30.300 -0.146 0.000 0.863 49 R HN 0.464 nan 8.270 nan 0.000 0.435 50 E N 0.315 120.456 120.200 -0.098 0.000 2.023 50 E HA -0.234 4.116 4.350 0.000 0.000 0.196 50 E C 2.190 178.783 176.600 -0.012 0.000 1.003 50 E CA 1.897 58.242 56.400 -0.091 0.000 0.809 50 E CB -0.318 29.439 29.700 0.094 0.000 0.755 50 E HN 0.425 nan 8.360 nan 0.000 0.449 51 I N 1.024 121.615 120.570 0.035 0.000 2.074 51 I HA -0.407 3.763 4.170 0.000 0.000 0.238 51 I C 2.601 178.730 176.117 0.019 0.000 1.037 51 I CA 1.768 63.094 61.300 0.044 0.000 1.301 51 I CB -0.466 37.542 38.000 0.014 0.000 1.016 51 I HN 0.096 nan 8.210 nan 0.000 0.400 52 R N 0.045 120.533 120.500 -0.020 0.000 2.091 52 R HA -0.200 4.140 4.340 0.000 0.000 0.238 52 R C 2.426 178.689 176.300 -0.061 0.000 1.136 52 R CA 1.538 57.619 56.100 -0.031 0.000 0.959 52 R CB -0.510 29.768 30.300 -0.037 0.000 0.856 52 R HN 0.414 nan 8.270 nan 0.000 0.437 53 R N 0.150 120.570 120.500 -0.133 0.000 2.066 53 R HA -0.157 4.183 4.340 0.000 0.000 0.232 53 R C 1.521 177.680 176.300 -0.235 0.000 1.131 53 R CA 1.572 57.524 56.100 -0.246 0.000 0.955 53 R CB -0.165 29.877 30.300 -0.431 0.000 0.851 53 R HN 0.222 nan 8.270 nan 0.000 0.432 54 Y N 0.558 120.845 120.300 -0.023 0.000 2.365 54 Y HA 0.021 4.571 4.550 -0.000 0.000 0.293 54 Y C 2.393 178.285 175.900 -0.013 0.000 1.119 54 Y CA 0.839 58.928 58.100 -0.019 0.000 1.203 54 Y CB -0.273 38.174 38.460 -0.022 0.000 1.026 54 Y HN 0.190 nan 8.280 nan 0.000 0.549 55 Q N 0.173 120.043 119.800 0.117 0.000 2.167 55 Q HA -0.160 4.180 4.340 0.000 0.000 0.202 55 Q C 1.988 178.015 176.000 0.044 0.000 0.970 55 Q CA 1.223 57.068 55.803 0.069 0.000 0.855 55 Q CB 0.066 28.830 28.738 0.044 0.000 0.911 55 Q HN 0.355 nan 8.270 nan 0.000 0.438 56 K N 0.190 120.605 120.400 0.025 0.000 2.155 56 K HA -0.029 4.291 4.320 0.000 0.000 0.203 56 K C 0.994 177.605 176.600 0.017 0.000 1.052 56 K CA 0.716 57.008 56.287 0.009 0.000 0.948 56 K CB 0.169 32.660 32.500 -0.015 0.000 0.728 56 K HN 0.182 nan 8.250 nan 0.000 0.448 57 S N -0.347 115.375 115.700 0.037 0.000 2.669 57 S HA 0.134 4.604 4.470 0.000 0.000 0.270 57 S C 0.919 175.551 174.600 0.053 0.000 1.225 57 S CA -0.335 57.893 58.200 0.047 0.000 0.991 57 S CB 1.531 64.775 63.200 0.073 0.000 0.987 57 S HN 0.227 nan 8.310 nan 0.000 0.552 58 T N -3.224 111.353 114.554 0.039 0.000 2.975 58 T HA 0.225 4.575 4.350 0.000 0.000 0.261 58 T C -0.006 174.703 174.700 0.016 0.000 0.984 58 T CA -0.175 61.939 62.100 0.024 0.000 0.911 58 T CB -0.500 68.375 68.868 0.012 0.000 1.127 58 T HN 0.713 nan 8.240 nan 0.000 0.514 59 E N 2.231 122.446 120.200 0.025 0.000 2.442 59 E HA 0.349 4.699 4.350 0.000 0.000 0.260 59 E C -0.437 176.157 176.600 -0.010 0.000 1.148 59 E CA -0.349 56.056 56.400 0.010 0.000 0.976 59 E CB 0.064 29.780 29.700 0.026 0.000 0.967 59 E HN 0.387 nan 8.360 nan 0.000 0.454 60 L N 1.427 122.626 121.223 -0.039 0.000 2.326 60 L HA 0.149 4.489 4.340 0.000 0.000 0.278 60 L C 0.678 177.504 176.870 -0.073 0.000 1.092 60 L CA -0.315 54.481 54.840 -0.074 0.000 0.810 60 L CB 0.403 42.390 42.059 -0.119 0.000 1.153 60 L HN 0.520 nan 8.230 nan 0.000 0.439 61 L N 4.396 125.563 121.223 -0.092 0.000 2.611 61 L HA 0.293 4.633 4.340 0.000 0.000 0.229 61 L C 0.171 176.993 176.870 -0.080 0.000 1.137 61 L CA 0.204 54.973 54.840 -0.118 0.000 0.901 61 L CB -0.212 41.730 42.059 -0.195 0.000 1.098 61 L HN 0.498 nan 8.230 nan 0.000 0.456 62 I N -0.577 119.956 120.570 -0.061 0.000 2.562 62 I HA 0.310 4.480 4.170 0.000 0.000 0.301 62 I C 0.227 176.335 176.117 -0.015 0.000 1.003 62 I CA -0.934 60.359 61.300 -0.013 0.000 1.127 62 I CB 1.776 39.802 38.000 0.042 0.000 1.304 62 I HN -0.065 nan 8.210 nan 0.000 0.446 63 R N 3.432 123.944 120.500 0.021 0.000 2.491 63 R HA 0.126 4.466 4.340 0.000 0.000 0.283 63 R C 1.035 177.364 176.300 0.048 0.000 1.072 63 R CA -0.067 56.046 56.100 0.022 0.000 1.048 63 R CB 0.475 30.791 30.300 0.026 0.000 0.983 63 R HN 0.470 nan 8.270 nan 0.000 0.450 64 K N 1.698 122.110 120.400 0.020 0.000 2.074 64 K HA -0.239 4.081 4.320 0.000 0.000 0.209 64 K C 1.624 178.281 176.600 0.095 0.000 1.048 64 K CA 1.469 57.774 56.287 0.030 0.000 0.926 64 K CB -0.219 32.283 32.500 0.004 0.000 0.713 64 K HN 0.338 nan 8.250 nan 0.000 0.444 65 L N 1.325 122.587 121.223 0.066 0.000 2.007 65 L HA -0.052 4.288 4.340 0.000 0.000 0.205 65 L C -1.206 175.701 176.870 0.061 0.000 1.073 65 L CA 1.598 56.472 54.840 0.056 0.000 0.744 65 L CB -1.131 40.949 42.059 0.034 0.000 0.898 65 L HN -0.012 nan 8.230 nan 0.000 0.435 66 P HA -0.217 nan 4.420 nan 0.000 0.217 66 P C 1.605 178.935 177.300 0.050 0.000 1.148 66 P CA 1.536 64.664 63.100 0.046 0.000 0.828 66 P CB -0.197 31.534 31.700 0.050 0.000 0.783 67 F N 0.519 120.445 119.950 -0.039 0.000 2.039 67 F HA -0.230 4.297 4.527 -0.000 0.000 0.294 67 F C 2.592 178.343 175.800 -0.082 0.000 1.130 67 F CA 1.662 59.628 58.000 -0.056 0.000 1.189 67 F CB -0.949 38.017 39.000 -0.056 0.000 0.983 67 F HN -0.215 nan 8.300 nan 0.000 0.471 68 Q N 0.732 120.635 119.800 0.173 0.000 2.105 68 Q HA -0.339 4.001 4.340 0.000 0.000 0.217 68 Q C 2.237 178.175 176.000 -0.104 0.000 1.029 68 Q CA 2.967 58.788 55.803 0.028 0.000 0.899 68 Q CB -0.398 28.367 28.738 0.043 0.000 1.000 68 Q HN 0.424 nan 8.270 nan 0.000 0.414 69 R N -0.830 119.625 120.500 -0.076 0.000 2.080 69 R HA -0.157 4.183 4.340 0.000 0.000 0.236 69 R C 2.328 178.538 176.300 -0.150 0.000 1.137 69 R CA 1.425 57.475 56.100 -0.084 0.000 0.943 69 R CB -0.737 29.534 30.300 -0.048 0.000 0.846 69 R HN 0.338 nan 8.270 nan 0.000 0.431 70 L N 0.892 121.983 121.223 -0.220 0.000 2.081 70 L HA -0.184 4.156 4.340 0.000 0.000 0.212 70 L C 2.020 178.684 176.870 -0.343 0.000 1.080 70 L CA 1.618 56.290 54.840 -0.281 0.000 0.754 70 L CB -0.303 41.534 42.059 -0.369 0.000 0.893 70 L HN -0.027 nan 8.230 nan 0.000 0.433 71 V N -0.259 119.369 119.914 -0.477 0.000 2.283 71 V HA -0.237 3.883 4.120 0.000 0.000 0.243 71 V C 2.696 178.590 176.094 -0.333 0.000 1.039 71 V CA 1.976 63.986 62.300 -0.482 0.000 1.016 71 V CB -0.569 30.888 31.823 -0.609 0.000 0.650 71 V HN 0.444 nan 8.190 nan 0.000 0.449 72 R N -0.212 120.135 120.500 -0.255 0.000 2.105 72 R HA -0.218 4.122 4.340 0.000 0.000 0.239 72 R C 2.339 178.659 176.300 0.034 0.000 1.135 72 R CA 1.802 57.889 56.100 -0.022 0.000 0.967 72 R CB -0.351 29.965 30.300 0.027 0.000 0.861 72 R HN 0.678 nan 8.270 nan 0.000 0.442 73 E N 1.304 121.487 120.200 -0.029 0.000 2.007 73 E HA -0.195 4.155 4.350 0.000 0.000 0.194 73 E C 1.981 178.595 176.600 0.023 0.000 0.999 73 E CA 1.248 57.645 56.400 -0.005 0.000 0.811 73 E CB -0.083 29.596 29.700 -0.035 0.000 0.762 73 E HN 0.257 nan 8.360 nan 0.000 0.450 74 I N 0.925 121.484 120.570 -0.017 0.000 2.423 74 I HA -0.270 3.900 4.170 0.000 0.000 0.254 74 I C 2.444 178.611 176.117 0.084 0.000 1.151 74 I CA 1.016 62.327 61.300 0.019 0.000 1.421 74 I CB -0.304 37.660 38.000 -0.060 0.000 1.079 74 I HN 0.229 nan 8.210 nan 0.000 0.431 75 A N -0.304 122.562 122.820 0.075 0.000 1.911 75 A HA -0.141 4.179 4.320 0.000 0.000 0.212 75 A C 2.310 180.013 177.584 0.198 0.000 1.189 75 A CA 0.701 52.818 52.037 0.134 0.000 0.639 75 A CB -0.382 18.814 19.000 0.326 0.000 0.839 75 A HN 0.392 nan 8.150 nan 0.000 0.449 76 Q N 0.129 120.027 119.800 0.164 0.000 2.020 76 Q HA -0.143 4.197 4.340 0.000 0.000 0.198 76 Q C -0.097 175.981 176.000 0.129 0.000 0.974 76 Q CA 1.278 57.160 55.803 0.130 0.000 0.829 76 Q CB -0.155 28.641 28.738 0.096 0.000 0.894 76 Q HN 0.434 nan 8.270 nan 0.000 0.433 77 D N -0.195 120.274 120.400 0.115 0.000 2.941 77 D HA 0.040 4.680 4.640 0.000 0.000 0.236 77 D C -0.233 176.166 176.300 0.164 0.000 1.147 77 D CA 0.419 54.475 54.000 0.094 0.000 0.975 77 D CB -0.186 40.648 40.800 0.056 0.000 1.162 77 D HN 0.265 nan 8.370 nan 0.000 0.444 78 F N -0.576 119.380 119.950 0.009 0.000 2.114 78 F HA 0.027 4.554 4.527 0.000 0.000 0.395 78 F C -0.505 175.299 175.800 0.007 0.000 0.875 78 F CA -0.198 57.807 58.000 0.009 0.000 0.973 78 F CB 0.721 39.731 39.000 0.017 0.000 1.227 78 F HN -0.275 nan 8.300 nan 0.000 0.558 79 K N 2.197 122.789 120.400 0.320 0.000 2.651 79 K HA 0.242 4.562 4.320 0.000 0.000 0.259 79 K C -0.931 175.729 176.600 0.100 0.000 1.017 79 K CA 0.080 56.477 56.287 0.184 0.000 0.897 79 K CB 1.426 34.053 32.500 0.212 0.000 1.262 79 K HN 0.221 nan 8.250 nan 0.000 0.460 80 T N 0.348 114.938 114.554 0.061 0.000 2.926 80 T HA 0.156 4.506 4.350 0.000 0.000 0.307 80 T C -0.132 174.580 174.700 0.020 0.000 1.059 80 T CA -0.107 62.017 62.100 0.040 0.000 1.122 80 T CB 0.203 69.086 68.868 0.025 0.000 0.972 80 T HN 0.580 nan 8.240 nan 0.000 0.545 81 D N 0.709 121.121 120.400 0.019 0.000 3.301 81 D HA -0.110 4.530 4.640 0.000 0.000 0.220 81 D C -0.612 175.675 176.300 -0.021 0.000 1.173 81 D CA 0.696 54.699 54.000 0.005 0.000 0.974 81 D CB -0.984 39.817 40.800 0.003 0.000 0.853 81 D HN 0.590 nan 8.370 nan 0.000 0.396 82 L N 0.694 121.894 121.223 -0.038 0.000 2.256 82 L HA 0.662 5.002 4.340 0.000 0.000 0.261 82 L C 0.555 177.331 176.870 -0.156 0.000 1.022 82 L CA -1.079 53.682 54.840 -0.132 0.000 0.828 82 L CB 1.707 43.638 42.059 -0.213 0.000 1.374 82 L HN 0.041 nan 8.230 nan 0.000 0.436 83 R N 0.603 120.928 120.500 -0.292 0.000 2.725 83 R HA 0.537 4.877 4.340 0.000 0.000 0.277 83 R C -1.888 174.160 176.300 -0.420 0.000 0.987 83 R CA -0.675 55.298 56.100 -0.210 0.000 0.901 83 R CB 2.314 32.559 30.300 -0.091 0.000 1.207 83 R HN 0.253 nan 8.270 nan 0.000 0.463 84 F N 1.446 121.398 119.950 0.003 0.000 2.460 84 F HA 0.274 4.801 4.527 -0.000 0.000 0.341 84 F C 0.564 176.369 175.800 0.009 0.000 1.130 84 F CA -0.761 57.242 58.000 0.005 0.000 0.962 84 F CB 1.905 40.911 39.000 0.010 0.000 1.171 84 F HN 0.181 nan 8.300 nan 0.000 0.436 85 Q N 1.736 121.631 119.800 0.158 0.000 2.304 85 Q HA 0.011 4.351 4.340 0.000 0.000 0.301 85 Q C 1.452 177.525 176.000 0.121 0.000 1.063 85 Q CA 0.554 56.420 55.803 0.105 0.000 0.947 85 Q CB 0.874 29.653 28.738 0.069 0.000 1.201 85 Q HN 0.941 nan 8.270 nan 0.000 0.389 86 S N 1.830 117.580 115.700 0.082 0.000 2.380 86 S HA -0.323 4.147 4.470 0.000 0.000 0.229 86 S C 1.981 176.614 174.600 0.055 0.000 1.050 86 S CA 1.998 60.237 58.200 0.065 0.000 1.100 86 S CB -0.890 62.334 63.200 0.041 0.000 0.984 86 S HN 0.801 nan 8.310 nan 0.000 0.434 87 S N 3.827 119.553 115.700 0.044 0.000 2.368 87 S HA -0.181 4.289 4.470 0.000 0.000 0.226 87 S C 2.190 176.816 174.600 0.043 0.000 1.044 87 S CA 1.600 59.819 58.200 0.032 0.000 1.062 87 S CB -1.556 61.660 63.200 0.028 0.000 0.931 87 S HN 1.140 nan 8.310 nan 0.000 0.440 88 A N 1.289 124.156 122.820 0.079 0.000 2.032 88 A HA -0.019 4.301 4.320 0.000 0.000 0.221 88 A C 2.385 180.029 177.584 0.099 0.000 1.165 88 A CA 1.927 54.032 52.037 0.113 0.000 0.645 88 A CB -1.110 18.005 19.000 0.191 0.000 0.807 88 A HN 0.561 nan 8.150 nan 0.000 0.453 89 V N -0.760 119.197 119.914 0.072 0.000 2.346 89 V HA -0.253 3.867 4.120 0.000 0.000 0.244 89 V C 2.551 178.654 176.094 0.015 0.000 1.037 89 V CA 2.073 64.384 62.300 0.018 0.000 1.029 89 V CB -0.781 31.049 31.823 0.011 0.000 0.663 89 V HN 0.559 nan 8.190 nan 0.000 0.454 90 M N 0.508 120.095 119.600 -0.021 0.000 2.099 90 M HA -0.073 4.407 4.480 0.000 0.000 0.262 90 M C 2.451 178.697 176.300 -0.090 0.000 1.067 90 M CA 2.055 57.303 55.300 -0.087 0.000 1.124 90 M CB -0.695 31.871 32.600 -0.058 0.000 1.353 90 M HN 0.351 nan 8.290 nan 0.000 0.410 91 A N 0.370 123.170 122.820 -0.033 0.000 1.958 91 A HA -0.206 4.114 4.320 0.000 0.000 0.221 91 A C 2.116 179.691 177.584 -0.016 0.000 1.178 91 A CA 1.710 53.736 52.037 -0.018 0.000 0.642 91 A CB -0.875 18.130 19.000 0.008 0.000 0.816 91 A HN 0.395 nan 8.150 nan 0.000 0.453 92 L N -0.640 120.588 121.223 0.008 0.000 2.005 92 L HA -0.179 4.161 4.340 0.000 0.000 0.207 92 L C 2.696 179.571 176.870 0.008 0.000 1.072 92 L CA 2.500 57.374 54.840 0.058 0.000 0.744 92 L CB -0.754 41.389 42.059 0.141 0.000 0.895 92 L HN 0.635 nan 8.230 nan 0.000 0.433 93 Q N -0.983 118.671 119.800 -0.244 0.000 2.050 93 Q HA -0.227 4.113 4.340 0.000 0.000 0.202 93 Q C 2.031 177.830 176.000 -0.334 0.000 0.980 93 Q CA 1.597 56.963 55.803 -0.728 0.000 0.840 93 Q CB -0.024 27.999 28.738 -1.192 0.000 0.898 93 Q HN 0.426 nan 8.270 nan 0.000 0.424 94 E N 0.437 120.512 120.200 -0.209 0.000 2.048 94 E HA -0.277 4.073 4.350 0.000 0.000 0.202 94 E C 1.912 178.474 176.600 -0.062 0.000 1.021 94 E CA 1.468 57.800 56.400 -0.114 0.000 0.825 94 E CB -0.571 29.085 29.700 -0.073 0.000 0.756 94 E HN 0.511 nan 8.360 nan 0.000 0.454 95 A N 1.071 123.870 122.820 -0.035 0.000 1.873 95 A HA -0.229 4.091 4.320 0.000 0.000 0.218 95 A C 2.557 180.171 177.584 0.050 0.000 1.193 95 A CA 2.438 54.480 52.037 0.008 0.000 0.629 95 A CB -0.762 18.241 19.000 0.005 0.000 0.826 95 A HN 0.245 nan 8.150 nan 0.000 0.447 96 S N -0.339 115.393 115.700 0.053 0.000 2.359 96 S HA -0.176 4.294 4.470 0.000 0.000 0.224 96 S C 1.897 176.579 174.600 0.137 0.000 1.035 96 S CA 1.486 59.764 58.200 0.131 0.000 1.018 96 S CB -0.382 62.964 63.200 0.243 0.000 0.876 96 S HN 0.675 nan 8.310 nan 0.000 0.448 97 E N 1.412 121.633 120.200 0.035 0.000 2.012 97 E HA -0.158 4.192 4.350 0.000 0.000 0.197 97 E C 2.515 179.132 176.600 0.028 0.000 1.007 97 E CA 1.085 57.493 56.400 0.014 0.000 0.816 97 E CB -0.412 29.256 29.700 -0.053 0.000 0.762 97 E HN 0.474 nan 8.360 nan 0.000 0.451 98 A N 1.387 124.222 122.820 0.024 0.000 1.915 98 A HA -0.287 4.033 4.320 0.000 0.000 0.220 98 A C 2.125 179.732 177.584 0.037 0.000 1.198 98 A CA 2.137 54.191 52.037 0.027 0.000 0.647 98 A CB -1.174 17.843 19.000 0.030 0.000 0.825 98 A HN 0.479 nan 8.150 nan 0.000 0.456 99 Y N 0.377 120.652 120.300 -0.042 0.000 2.081 99 Y HA -0.227 4.323 4.550 0.000 0.000 0.280 99 Y C 1.995 177.830 175.900 -0.109 0.000 1.163 99 Y CA 2.128 60.191 58.100 -0.061 0.000 1.135 99 Y CB -0.552 37.876 38.460 -0.054 0.000 0.970 99 Y HN 0.227 nan 8.280 nan 0.000 0.498 100 L N -0.990 120.042 121.223 -0.318 0.000 2.027 100 L HA -0.216 4.124 4.340 0.000 0.000 0.206 100 L C 2.420 178.998 176.870 -0.486 0.000 1.074 100 L CA 1.253 55.746 54.840 -0.578 0.000 0.745 100 L CB -0.804 41.080 42.059 -0.292 0.000 0.898 100 L HN 0.154 nan 8.230 nan 0.000 0.433 101 V N 0.234 120.077 119.914 -0.118 0.000 2.252 101 V HA -0.364 3.756 4.120 0.000 0.000 0.249 101 V C 2.797 178.875 176.094 -0.027 0.000 1.056 101 V CA 2.001 64.336 62.300 0.059 0.000 1.022 101 V CB -1.281 30.574 31.823 0.053 0.000 0.641 101 V HN 0.511 nan 8.190 nan 0.000 0.445 102 A N -0.115 122.639 122.820 -0.109 0.000 1.948 102 A HA -0.232 4.088 4.320 0.000 0.000 0.220 102 A C 2.194 179.662 177.584 -0.194 0.000 1.177 102 A CA 2.325 54.293 52.037 -0.116 0.000 0.636 102 A CB -0.617 18.328 19.000 -0.091 0.000 0.815 102 A HN 0.482 nan 8.150 nan 0.000 0.449 103 L N -1.597 119.376 121.223 -0.417 0.000 2.027 103 L HA -0.037 4.303 4.340 0.000 0.000 0.206 103 L C 2.141 178.855 176.870 -0.260 0.000 1.074 103 L CA 1.848 56.410 54.840 -0.463 0.000 0.745 103 L CB -0.845 40.725 42.059 -0.815 0.000 0.898 103 L HN 0.312 nan 8.230 nan 0.000 0.433 104 F N 0.766 120.626 119.950 -0.150 0.000 2.120 104 F HA -0.219 4.308 4.527 0.000 0.000 0.300 104 F C 2.456 178.218 175.800 -0.064 0.000 1.095 104 F CA 1.589 59.535 58.000 -0.090 0.000 1.249 104 F CB -0.994 37.960 39.000 -0.076 0.000 0.995 104 F HN 0.252 nan 8.300 nan 0.000 0.480 105 E N 0.101 120.376 120.200 0.125 0.000 2.035 105 E HA -0.268 4.082 4.350 0.000 0.000 0.204 105 E C 1.908 178.531 176.600 0.040 0.000 1.025 105 E CA 1.797 58.233 56.400 0.061 0.000 0.835 105 E CB -0.352 29.363 29.700 0.026 0.000 0.764 105 E HN 0.325 nan 8.360 nan 0.000 0.457 106 D N -0.176 120.227 120.400 0.006 0.000 2.123 106 D HA -0.131 4.509 4.640 0.000 0.000 0.196 106 D C 2.042 178.351 176.300 0.014 0.000 0.992 106 D CA 1.646 55.643 54.000 -0.006 0.000 0.833 106 D CB -0.624 40.154 40.800 -0.038 0.000 0.954 106 D HN 0.168 nan 8.370 nan 0.000 0.455 107 T N 0.401 114.977 114.554 0.036 0.000 2.746 107 T HA -0.189 4.161 4.350 0.000 0.000 0.267 107 T C 1.752 176.495 174.700 0.073 0.000 1.039 107 T CA 1.421 63.563 62.100 0.070 0.000 1.142 107 T CB -0.417 68.544 68.868 0.156 0.000 0.866 107 T HN 0.091 nan 8.240 nan 0.000 0.444 108 N N 1.171 119.918 118.700 0.078 0.000 2.069 108 N HA -0.039 4.701 4.740 0.000 0.000 0.191 108 N C 1.711 177.250 175.510 0.047 0.000 1.031 108 N CA 1.086 54.168 53.050 0.053 0.000 0.852 108 N CB -0.528 37.984 38.487 0.042 0.000 1.018 108 N HN 0.369 nan 8.380 nan 0.000 0.423 109 L N -0.588 120.662 121.223 0.044 0.000 2.191 109 L HA -0.162 4.178 4.340 0.000 0.000 0.212 109 L C 2.153 179.065 176.870 0.070 0.000 1.103 109 L CA 0.661 55.530 54.840 0.049 0.000 0.769 109 L CB -0.668 41.410 42.059 0.033 0.000 0.908 109 L HN 0.334 nan 8.230 nan 0.000 0.438 110 C N -0.088 119.244 119.300 0.053 0.000 2.446 110 C HA 0.039 4.499 4.460 0.000 0.000 0.279 110 C C 3.087 178.131 174.990 0.090 0.000 1.366 110 C CA 0.497 59.552 59.018 0.061 0.000 1.763 110 C CB -0.950 26.809 27.740 0.031 0.000 1.929 110 C HN 0.599 nan 8.230 nan 0.000 0.509 111 A N 0.934 123.795 122.820 0.069 0.000 1.840 111 A HA -0.025 4.295 4.320 0.000 0.000 0.214 111 A C 1.957 179.575 177.584 0.057 0.000 1.198 111 A CA 1.218 53.288 52.037 0.055 0.000 0.608 111 A CB -0.640 18.382 19.000 0.036 0.000 0.839 111 A HN 0.474 nan 8.150 nan 0.000 0.443 112 I N -0.573 120.031 120.570 0.056 0.000 2.315 112 I HA -0.330 3.841 4.170 0.000 0.000 0.251 112 I C 2.530 178.682 176.117 0.058 0.000 1.125 112 I CA 1.698 63.026 61.300 0.046 0.000 1.392 112 I CB -0.369 37.658 38.000 0.044 0.000 1.065 112 I HN 0.545 nan 8.210 nan 0.000 0.424 113 H N 1.138 120.212 119.070 0.007 0.000 2.357 113 H HA 0.007 4.563 4.556 0.000 0.000 0.301 113 H C 1.735 177.067 175.328 0.006 0.000 1.082 113 H CA 1.375 57.427 56.048 0.007 0.000 1.342 113 H CB 0.251 30.018 29.762 0.007 0.000 1.389 113 H HN 0.319 nan 8.280 nan 0.000 0.511 114 A N 1.176 124.019 122.820 0.039 0.000 2.728 114 A HA 0.125 4.445 4.320 0.000 0.000 0.258 114 A C 1.113 178.676 177.584 -0.034 0.000 1.454 114 A CA 0.244 52.276 52.037 -0.008 0.000 1.146 114 A CB -0.573 18.462 19.000 0.059 0.000 0.985 114 A HN 0.576 nan 8.150 nan 0.000 0.603 115 K N -1.256 119.103 120.400 -0.067 0.000 3.539 115 K HA -0.274 4.047 4.320 0.000 0.000 0.283 115 K C 1.048 177.636 176.600 -0.019 0.000 1.072 115 K CA 1.946 58.205 56.287 -0.047 0.000 1.092 115 K CB -0.951 31.521 32.500 -0.047 0.000 1.433 115 K HN 0.702 nan 8.250 nan 0.000 0.429 116 R N 0.572 121.069 120.500 -0.006 0.000 2.919 116 R HA 0.162 4.502 4.340 0.000 0.000 0.284 116 R C 0.820 177.123 176.300 0.005 0.000 1.104 116 R CA 0.723 56.825 56.100 0.002 0.000 1.207 116 R CB 0.586 30.892 30.300 0.011 0.000 1.162 116 R HN 0.047 nan 8.270 nan 0.000 0.561 117 V N 0.304 120.220 119.914 0.004 0.000 3.440 117 V HA 0.088 4.208 4.120 0.000 0.000 0.301 117 V C -0.846 175.247 176.094 -0.002 0.000 1.555 117 V CA 0.070 62.371 62.300 0.002 0.000 1.095 117 V CB 1.373 33.194 31.823 -0.002 0.000 0.936 117 V HN 0.773 nan 8.190 nan 0.000 0.452 118 T N 3.320 117.875 114.554 0.001 0.000 2.792 118 T HA 0.593 4.943 4.350 0.000 0.000 0.280 118 T C -0.085 174.618 174.700 0.004 0.000 0.990 118 T CA -0.195 61.903 62.100 -0.004 0.000 0.960 118 T CB 1.754 70.620 68.868 -0.003 0.000 0.939 118 T HN 0.322 nan 8.240 nan 0.000 0.439 119 I N 2.378 122.947 120.570 -0.003 0.000 2.533 119 I HA 0.531 4.701 4.170 0.000 0.000 0.284 119 I C -0.005 176.126 176.117 0.023 0.000 1.109 119 I CA -0.297 61.013 61.300 0.017 0.000 1.412 119 I CB 0.045 38.055 38.000 0.016 0.000 1.396 119 I HN 0.638 nan 8.210 nan 0.000 0.543 120 M N 4.154 123.776 119.600 0.037 0.000 2.531 120 M HA 0.544 5.024 4.480 0.000 0.000 0.286 120 M C -2.528 173.798 176.300 0.044 0.000 1.232 120 M CA -1.821 53.501 55.300 0.035 0.000 0.877 120 M CB 1.639 34.254 32.600 0.025 0.000 1.726 120 M HN 0.058 nan 8.290 nan 0.000 0.463 121 P HA -0.239 nan 4.420 nan 0.000 0.220 121 P C 0.823 178.143 177.300 0.034 0.000 1.155 121 P CA 1.977 65.101 63.100 0.040 0.000 0.880 121 P CB -0.079 31.641 31.700 0.032 0.000 0.790 122 K N -0.813 119.605 120.400 0.030 0.000 2.127 122 K HA -0.203 4.117 4.320 0.000 0.000 0.208 122 K C 1.538 178.155 176.600 0.029 0.000 1.047 122 K CA 1.764 58.068 56.287 0.027 0.000 0.927 122 K CB -0.690 31.826 32.500 0.027 0.000 0.716 122 K HN 0.328 nan 8.250 nan 0.000 0.450 123 D N 0.817 121.238 120.400 0.036 0.000 2.091 123 D HA -0.073 4.567 4.640 0.000 0.000 0.199 123 D C 2.095 178.413 176.300 0.030 0.000 0.980 123 D CA 0.896 54.918 54.000 0.037 0.000 0.831 123 D CB -0.326 40.503 40.800 0.048 0.000 0.987 123 D HN 0.180 nan 8.370 nan 0.000 0.460 124 I N 1.238 121.829 120.570 0.036 0.000 2.208 124 I HA -0.312 3.858 4.170 0.000 0.000 0.245 124 I C 2.571 178.694 176.117 0.010 0.000 1.097 124 I CA 1.177 62.488 61.300 0.019 0.000 1.363 124 I CB -0.363 37.652 38.000 0.025 0.000 1.051 124 I HN -0.014 nan 8.210 nan 0.000 0.413 125 Q N 0.296 120.106 119.800 0.017 0.000 2.062 125 Q HA -0.288 4.052 4.340 0.000 0.000 0.209 125 Q C 2.335 178.340 176.000 0.009 0.000 0.996 125 Q CA 1.980 57.792 55.803 0.014 0.000 0.859 125 Q CB -0.386 28.361 28.738 0.016 0.000 0.920 125 Q HN 0.414 nan 8.270 nan 0.000 0.415 126 L N 0.464 121.692 121.223 0.007 0.000 2.017 126 L HA -0.148 4.192 4.340 0.000 0.000 0.208 126 L C 2.218 179.084 176.870 -0.008 0.000 1.073 126 L CA 2.038 56.877 54.840 -0.001 0.000 0.745 126 L CB -0.795 41.263 42.059 -0.002 0.000 0.894 126 L HN 0.168 nan 8.230 nan 0.000 0.432 127 A N -0.212 122.604 122.820 -0.007 0.000 1.859 127 A HA -0.300 4.020 4.320 0.000 0.000 0.217 127 A C 2.455 180.031 177.584 -0.013 0.000 1.198 127 A CA 2.345 54.372 52.037 -0.017 0.000 0.629 127 A CB -0.733 18.253 19.000 -0.024 0.000 0.830 127 A HN 0.514 nan 8.150 nan 0.000 0.446 128 R N -1.398 119.099 120.500 -0.005 0.000 2.081 128 R HA -0.107 4.233 4.340 0.000 0.000 0.235 128 R C 2.556 178.863 176.300 0.011 0.000 1.131 128 R CA 1.520 57.627 56.100 0.012 0.000 0.960 128 R CB -0.290 30.025 30.300 0.025 0.000 0.856 128 R HN 0.580 nan 8.270 nan 0.000 0.436 129 R N 0.768 121.271 120.500 0.005 0.000 2.096 129 R HA -0.161 4.179 4.340 0.000 0.000 0.240 129 R C 2.061 178.361 176.300 0.000 0.000 1.139 129 R CA 1.809 57.911 56.100 0.003 0.000 0.952 129 R CB -0.232 30.069 30.300 0.001 0.000 0.854 129 R HN 0.192 nan 8.270 nan 0.000 0.436 130 I N -0.365 120.201 120.570 -0.006 0.000 2.333 130 I HA -0.165 4.005 4.170 0.000 0.000 0.246 130 I C 2.438 178.553 176.117 -0.003 0.000 1.106 130 I CA 0.843 62.138 61.300 -0.009 0.000 1.411 130 I CB -0.301 37.687 38.000 -0.020 0.000 1.082 130 I HN 0.104 nan 8.210 nan 0.000 0.420 131 R N 1.277 121.778 120.500 0.001 0.000 2.139 131 R HA -0.079 4.261 4.340 0.000 0.000 0.243 131 R C 0.641 176.950 176.300 0.015 0.000 1.145 131 R CA 0.991 57.098 56.100 0.011 0.000 0.976 131 R CB -0.462 29.851 30.300 0.023 0.000 0.866 131 R HN 0.531 nan 8.270 nan 0.000 0.449 132 G N 1.152 109.960 108.800 0.013 0.000 2.929 132 G HA2 -0.195 3.765 3.960 0.000 0.000 0.335 132 G HA3 -0.195 3.765 3.960 0.000 0.000 0.335 132 G C -0.000 174.909 174.900 0.014 0.000 1.054 132 G CA 0.207 45.313 45.100 0.011 0.000 1.067 132 G HN 0.542 nan 8.290 nan 0.000 0.472 133 E N -0.141 120.067 120.200 0.014 0.000 2.142 133 E HA 0.062 4.412 4.350 0.000 0.000 0.181 133 E C 1.277 177.884 176.600 0.013 0.000 0.916 133 E CA -0.196 56.212 56.400 0.014 0.000 1.337 133 E CB 0.199 29.913 29.700 0.022 0.000 2.627 133 E HN 0.460 nan 8.360 nan 0.000 0.826 134 R N 0.988 121.495 120.500 0.013 0.000 2.544 134 R HA 0.441 4.782 4.340 0.000 0.000 0.303 134 R C 0.622 176.927 176.300 0.008 0.000 0.939 134 R CA 0.638 56.745 56.100 0.011 0.000 1.102 134 R CB 1.084 31.392 30.300 0.014 0.000 1.440 134 R HN 0.148 nan 8.270 nan 0.000 0.532 135 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 52.040 52.037 0.005 0.000 0.836 135 A CB 0.000 19.002 19.000 0.003 0.000 0.831 135 A HN 0.000 nan 8.150 nan 0.000 0.486