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 2wa9_1_A DATA FIRST_RESID 26 DATA SEQUENCE SMYKVILVND DYTPMEFVID VLQKFFSYDV ERATQLMLAV HYQGKAICGV DATA SEQUENCE FTAEVAETKV AMVNKYAREN EHPLLCTLEK AGA 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 26 S HA 0.000 nan 4.470 nan 0.000 0.327 26 S C 0.000 174.713 174.600 0.189 0.000 1.055 26 S CA 0.000 58.283 58.200 0.138 0.000 1.107 26 S CB 0.000 63.363 63.200 0.272 0.000 0.593 27 M N 3.020 122.657 119.600 0.062 0.000 2.249 27 M HA 0.514 4.995 4.480 0.002 0.000 0.351 27 M C -1.040 175.249 176.300 -0.018 0.000 1.180 27 M CA -0.142 55.208 55.300 0.083 0.000 1.127 27 M CB 0.009 32.616 32.600 0.013 0.000 1.546 27 M HN 0.679 nan 8.290 nan 0.000 0.461 28 Y N 0.781 121.128 120.300 0.078 0.000 2.406 28 Y HA 0.344 4.895 4.550 0.001 0.000 0.340 28 Y C -0.107 175.862 175.900 0.115 0.000 0.975 28 Y CA -0.832 57.323 58.100 0.093 0.000 1.056 28 Y CB 1.691 40.215 38.460 0.107 0.000 1.210 28 Y HN 0.518 nan 8.280 nan 0.000 0.448 29 K N 2.245 122.752 120.400 0.178 0.000 2.368 29 K HA 0.402 4.723 4.320 0.002 0.000 0.282 29 K C -0.937 175.812 176.600 0.249 0.000 1.035 29 K CA -0.306 56.075 56.287 0.157 0.000 0.973 29 K CB 0.729 33.281 32.500 0.086 0.000 0.957 29 K HN 0.299 nan 8.250 nan 0.000 0.474 30 V N 5.727 125.817 119.914 0.294 0.000 2.328 30 V HA 0.311 4.433 4.120 0.002 0.000 0.278 30 V C -0.183 176.047 176.094 0.228 0.000 1.021 30 V CA -0.596 61.903 62.300 0.331 0.000 0.838 30 V CB 0.401 32.553 31.823 0.548 0.000 0.999 30 V HN 0.596 nan 8.190 nan 0.000 0.447 31 I N 5.432 126.099 120.570 0.161 0.000 2.493 31 I HA 0.460 4.631 4.170 0.002 0.000 0.298 31 I C -0.737 175.429 176.117 0.082 0.000 0.998 31 I CA -0.804 60.553 61.300 0.096 0.000 1.137 31 I CB 2.020 40.067 38.000 0.078 0.000 1.310 31 I HN 0.343 nan 8.210 nan 0.000 0.445 32 L N 6.793 128.042 121.223 0.042 0.000 2.305 32 L HA 0.524 4.865 4.340 0.002 0.000 0.284 32 L C -0.559 176.334 176.870 0.037 0.000 1.013 32 L CA -0.415 54.451 54.840 0.043 0.000 0.819 32 L CB 1.709 43.771 42.059 0.005 0.000 1.227 32 L HN 0.247 nan 8.230 nan 0.000 0.417 33 V N 3.479 123.423 119.914 0.050 0.000 2.483 33 V HA 0.450 4.571 4.120 0.002 0.000 0.295 33 V C 0.165 176.281 176.094 0.038 0.000 1.035 33 V CA -1.055 61.269 62.300 0.039 0.000 0.896 33 V CB 1.614 33.461 31.823 0.041 0.000 0.986 33 V HN 0.762 nan 8.190 nan 0.000 0.447 34 N N 2.981 121.690 118.700 0.015 0.000 2.479 34 N HA 0.334 5.075 4.740 0.002 0.000 0.257 34 N C -0.783 174.729 175.510 0.004 0.000 1.232 34 N CA 0.106 53.155 53.050 -0.002 0.000 0.920 34 N CB 0.672 39.128 38.487 -0.051 0.000 1.105 34 N HN 1.028 nan 8.380 nan 0.000 0.444 35 D N -0.771 119.631 120.400 0.004 0.000 2.655 35 D HA 0.261 4.902 4.640 0.002 0.000 0.229 35 D C -0.865 175.387 176.300 -0.079 0.000 1.229 35 D CA -0.681 53.323 54.000 0.006 0.000 0.807 35 D CB 0.672 41.533 40.800 0.101 0.000 1.514 35 D HN 0.210 nan 8.370 nan 0.000 0.444 36 D N -0.074 120.164 120.400 -0.270 0.000 2.363 36 D HA 0.014 4.655 4.640 0.002 0.000 0.226 36 D C 0.158 176.076 176.300 -0.636 0.000 1.020 36 D CA 0.785 54.469 54.000 -0.526 0.000 0.892 36 D CB 0.009 40.349 40.800 -0.768 0.000 0.900 36 D HN 0.428 nan 8.370 nan 0.000 0.531 37 Y N -0.223 120.082 120.300 0.008 0.000 2.589 37 Y HA 0.136 4.687 4.550 0.002 0.000 0.271 37 Y C 1.085 176.971 175.900 -0.024 0.000 1.107 37 Y CA -0.080 58.023 58.100 0.004 0.000 1.273 37 Y CB -0.187 38.282 38.460 0.015 0.000 1.266 37 Y HN -0.281 nan 8.280 nan 0.000 0.504 38 T N 4.930 119.536 114.554 0.087 0.000 2.817 38 T HA 0.141 4.492 4.350 0.002 0.000 0.295 38 T C -2.361 172.280 174.700 -0.097 0.000 0.958 38 T CA -0.964 61.086 62.100 -0.084 0.000 1.157 38 T CB 0.422 69.296 68.868 0.010 0.000 0.898 38 T HN -0.104 nan 8.240 nan 0.000 0.536 39 P HA 0.120 nan 4.420 nan 0.000 0.267 39 P C 0.871 178.168 177.300 -0.004 0.000 1.201 39 P CA -0.047 63.002 63.100 -0.085 0.000 0.775 39 P CB 0.503 32.147 31.700 -0.094 0.000 0.854 40 M N 0.685 120.275 119.600 -0.016 0.000 2.156 40 M HA -0.134 4.347 4.480 0.002 0.000 0.264 40 M C 1.747 178.066 176.300 0.032 0.000 1.067 40 M CA 1.546 56.838 55.300 -0.013 0.000 1.131 40 M CB -0.469 32.087 32.600 -0.074 0.000 1.368 40 M HN 0.359 nan 8.290 nan 0.000 0.416 41 E N 0.311 120.539 120.200 0.046 0.000 2.086 41 E HA -0.244 4.107 4.350 0.002 0.000 0.200 41 E C 1.837 178.510 176.600 0.122 0.000 1.012 41 E CA 1.572 58.017 56.400 0.075 0.000 0.812 41 E CB -0.734 29.018 29.700 0.087 0.000 0.743 41 E HN 0.474 nan 8.360 nan 0.000 0.453 42 F N 1.549 121.498 119.950 -0.002 0.000 2.102 42 F HA -0.196 4.332 4.527 0.002 0.000 0.298 42 F C 2.362 178.225 175.800 0.104 0.000 1.105 42 F CA 0.985 59.011 58.000 0.043 0.000 1.239 42 F CB -0.306 38.631 39.000 -0.104 0.000 0.991 42 F HN -0.206 nan 8.300 nan 0.000 0.474 43 V N 0.736 120.700 119.914 0.084 0.000 2.392 43 V HA -0.336 3.786 4.120 0.002 0.000 0.249 43 V C 2.451 178.529 176.094 -0.026 0.000 1.059 43 V CA 2.164 64.472 62.300 0.012 0.000 1.051 43 V CB -0.653 31.203 31.823 0.055 0.000 0.658 43 V HN 0.379 nan 8.190 nan 0.000 0.455 44 I N -0.038 120.529 120.570 -0.005 0.000 2.179 44 I HA -0.238 3.933 4.170 0.002 0.000 0.242 44 I C 2.445 178.565 176.117 0.005 0.000 1.088 44 I CA 1.853 63.156 61.300 0.006 0.000 1.357 44 I CB -0.466 37.544 38.000 0.017 0.000 1.051 44 I HN 0.362 nan 8.210 nan 0.000 0.409 45 D N 0.880 121.268 120.400 -0.021 0.000 2.127 45 D HA -0.194 4.447 4.640 0.002 0.000 0.190 45 D C 2.228 178.503 176.300 -0.042 0.000 1.000 45 D CA 1.700 55.684 54.000 -0.026 0.000 0.839 45 D CB -0.262 40.529 40.800 -0.015 0.000 0.955 45 D HN 0.082 nan 8.370 nan 0.000 0.446 46 V N 0.441 120.301 119.914 -0.089 0.000 2.282 46 V HA -0.266 3.855 4.120 0.002 0.000 0.249 46 V C 2.814 179.109 176.094 0.335 0.000 1.057 46 V CA 1.677 64.065 62.300 0.146 0.000 1.032 46 V CB -0.499 31.355 31.823 0.052 0.000 0.645 46 V HN 0.283 nan 8.190 nan 0.000 0.447 47 L N -0.768 120.580 121.223 0.208 0.000 2.093 47 L HA -0.194 4.147 4.340 0.002 0.000 0.208 47 L C 2.642 179.724 176.870 0.353 0.000 1.085 47 L CA 1.505 56.523 54.840 0.297 0.000 0.755 47 L CB -0.465 41.658 42.059 0.108 0.000 0.904 47 L HN 0.397 nan 8.230 nan 0.000 0.435 48 Q N -0.622 119.281 119.800 0.172 0.000 2.245 48 Q HA -0.167 4.174 4.340 0.002 0.000 0.201 48 Q C 2.018 178.000 176.000 -0.031 0.000 0.955 48 Q CA 0.859 56.715 55.803 0.089 0.000 0.870 48 Q CB 0.120 28.879 28.738 0.035 0.000 0.945 48 Q HN 0.407 nan 8.270 nan 0.000 0.461 49 K N -0.181 120.130 120.400 -0.148 0.000 2.166 49 K HA 0.011 4.332 4.320 0.002 0.000 0.201 49 K C 0.791 176.974 176.600 -0.694 0.000 1.052 49 K CA 0.692 56.665 56.287 -0.523 0.000 0.969 49 K CB 0.382 32.331 32.500 -0.919 0.000 0.761 49 K HN 0.053 nan 8.250 nan 0.000 0.459 50 F N -1.580 118.298 119.950 -0.120 0.000 2.706 50 F HA 0.236 4.764 4.527 0.002 0.000 0.313 50 F C 0.458 175.899 175.800 -0.599 0.000 1.096 50 F CA -0.268 57.523 58.000 -0.350 0.000 1.219 50 F CB 0.763 39.515 39.000 -0.414 0.000 1.051 50 F HN -0.094 nan 8.300 nan 0.000 0.568 51 F N -1.582 118.402 119.950 0.057 0.000 2.871 51 F HA 0.201 4.728 4.527 0.001 0.000 0.344 51 F C 1.271 176.921 175.800 -0.250 0.000 1.078 51 F CA -0.303 57.673 58.000 -0.040 0.000 1.149 51 F CB -0.053 39.002 39.000 0.091 0.000 1.087 51 F HN -0.221 nan 8.300 nan 0.000 0.557 52 S N -0.064 115.641 115.700 0.009 0.000 3.445 52 S HA -0.265 4.206 4.470 0.002 0.000 0.319 52 S C -0.106 174.472 174.600 -0.038 0.000 1.209 52 S CA 0.308 58.481 58.200 -0.046 0.000 0.934 52 S CB -2.361 60.791 63.200 -0.081 0.000 0.999 52 S HN 0.344 nan 8.310 nan 0.000 0.582 53 Y N 2.939 123.312 120.300 0.121 0.000 2.457 53 Y HA 0.289 4.840 4.550 0.002 0.000 0.341 53 Y C 1.086 177.011 175.900 0.042 0.000 1.240 53 Y CA -0.465 57.682 58.100 0.077 0.000 1.437 53 Y CB 0.417 38.917 38.460 0.067 0.000 1.328 53 Y HN 0.375 nan 8.280 nan 0.000 0.588 54 D N -0.139 120.392 120.400 0.219 0.000 2.383 54 D HA 0.047 4.688 4.640 0.002 0.000 0.248 54 D C 1.012 177.369 176.300 0.095 0.000 1.170 54 D CA -0.379 53.691 54.000 0.118 0.000 0.977 54 D CB 0.783 41.632 40.800 0.082 0.000 1.120 54 D HN 0.296 nan 8.370 nan 0.000 0.481 55 V N 0.976 120.924 119.914 0.058 0.000 2.317 55 V HA -0.316 3.805 4.120 0.002 0.000 0.251 55 V C 2.290 178.397 176.094 0.023 0.000 1.065 55 V CA 2.224 64.547 62.300 0.037 0.000 1.049 55 V CB -1.162 30.677 31.823 0.026 0.000 0.651 55 V HN 0.604 nan 8.190 nan 0.000 0.450 56 E N 0.437 120.650 120.200 0.022 0.000 2.012 56 E HA -0.226 4.125 4.350 0.002 0.000 0.197 56 E C 2.498 179.089 176.600 -0.015 0.000 1.007 56 E CA 1.431 57.835 56.400 0.007 0.000 0.816 56 E CB -0.339 29.368 29.700 0.012 0.000 0.762 56 E HN 0.493 nan 8.360 nan 0.000 0.451 57 R N 0.536 121.026 120.500 -0.016 0.000 2.096 57 R HA -0.071 4.270 4.340 0.002 0.000 0.235 57 R C 2.356 178.545 176.300 -0.185 0.000 1.127 57 R CA 1.116 57.155 56.100 -0.102 0.000 0.968 57 R CB -0.827 29.413 30.300 -0.100 0.000 0.861 57 R HN 0.196 nan 8.270 nan 0.000 0.440 58 A N 0.700 123.455 122.820 -0.108 0.000 1.948 58 A HA -0.176 4.145 4.320 0.002 0.000 0.220 58 A C 2.215 179.747 177.584 -0.087 0.000 1.177 58 A CA 2.205 54.181 52.037 -0.102 0.000 0.636 58 A CB -0.746 18.259 19.000 0.008 0.000 0.815 58 A HN 0.346 nan 8.150 nan 0.000 0.449 59 T N -0.683 113.839 114.554 -0.054 0.000 2.812 59 T HA -0.102 4.249 4.350 0.002 0.000 0.264 59 T C 2.047 176.726 174.700 -0.036 0.000 1.042 59 T CA 1.538 63.618 62.100 -0.033 0.000 1.140 59 T CB -0.253 68.606 68.868 -0.016 0.000 0.870 59 T HN 0.489 nan 8.240 nan 0.000 0.445 60 Q N 0.838 120.604 119.800 -0.057 0.000 1.998 60 Q HA -0.096 4.245 4.340 0.002 0.000 0.209 60 Q C 2.228 178.189 176.000 -0.065 0.000 1.002 60 Q CA 1.400 57.168 55.803 -0.059 0.000 0.858 60 Q CB -0.852 27.833 28.738 -0.089 0.000 0.932 60 Q HN 0.254 nan 8.270 nan 0.000 0.416 61 L N -0.129 121.015 121.223 -0.132 0.000 2.079 61 L HA -0.155 4.186 4.340 0.002 0.000 0.210 61 L C 2.123 178.953 176.870 -0.067 0.000 1.081 61 L CA 1.711 56.468 54.840 -0.138 0.000 0.752 61 L CB -1.051 40.852 42.059 -0.260 0.000 0.896 61 L HN 0.455 nan 8.230 nan 0.000 0.433 62 M N -1.230 118.338 119.600 -0.052 0.000 2.067 62 M HA -0.194 4.287 4.480 0.002 0.000 0.260 62 M C 2.130 178.455 176.300 0.042 0.000 1.069 62 M CA 1.838 57.130 55.300 -0.013 0.000 1.117 62 M CB -0.486 32.103 32.600 -0.019 0.000 1.334 62 M HN 0.140 nan 8.290 nan 0.000 0.407 63 L N 0.909 122.179 121.223 0.078 0.000 2.081 63 L HA -0.171 4.170 4.340 0.002 0.000 0.212 63 L C 2.880 179.917 176.870 0.279 0.000 1.080 63 L CA 2.097 57.075 54.840 0.231 0.000 0.754 63 L CB -2.345 39.844 42.059 0.217 0.000 0.893 63 L HN 0.412 nan 8.230 nan 0.000 0.433 64 A N -0.766 122.130 122.820 0.126 0.000 1.877 64 A HA -0.143 4.178 4.320 0.002 0.000 0.216 64 A C 2.450 180.080 177.584 0.076 0.000 1.186 64 A CA 1.816 53.908 52.037 0.092 0.000 0.620 64 A CB -0.803 18.207 19.000 0.017 0.000 0.822 64 A HN 0.213 nan 8.150 nan 0.000 0.443 65 V N -0.126 119.815 119.914 0.044 0.000 2.343 65 V HA -0.293 3.828 4.120 0.002 0.000 0.247 65 V C 2.520 178.620 176.094 0.010 0.000 1.051 65 V CA 2.220 64.533 62.300 0.022 0.000 1.036 65 V CB -1.051 30.783 31.823 0.018 0.000 0.654 65 V HN 0.779 nan 8.190 nan 0.000 0.451 66 H N -1.390 117.618 119.070 -0.104 0.000 2.357 66 H HA -0.164 4.393 4.556 0.002 0.000 0.301 66 H C 2.172 177.284 175.328 -0.361 0.000 1.082 66 H CA 2.344 58.225 56.048 -0.278 0.000 1.342 66 H CB 0.163 29.666 29.762 -0.432 0.000 1.389 66 H HN 0.521 nan 8.280 nan 0.000 0.511 67 Y N -0.104 120.181 120.300 -0.025 0.000 2.441 67 Y HA 0.098 4.649 4.550 0.002 0.000 0.288 67 Y C 2.671 178.531 175.900 -0.066 0.000 1.118 67 Y CA 0.170 58.227 58.100 -0.071 0.000 1.215 67 Y CB 0.240 38.705 38.460 0.009 0.000 1.118 67 Y HN 0.119 nan 8.280 nan 0.000 0.547 68 Q N -0.817 119.044 119.800 0.101 0.000 2.402 68 Q HA 0.158 4.499 4.340 0.002 0.000 0.206 68 Q C 1.337 177.338 176.000 0.002 0.000 0.919 68 Q CA 0.736 56.565 55.803 0.044 0.000 0.923 68 Q CB 0.496 29.259 28.738 0.041 0.000 1.048 68 Q HN 0.668 nan 8.270 nan 0.000 0.515 69 G N 2.034 110.820 108.800 -0.023 0.000 2.194 69 G HA2 -0.272 3.689 3.960 0.002 0.000 0.236 69 G HA3 -0.272 3.689 3.960 0.002 0.000 0.236 69 G C 0.015 174.906 174.900 -0.014 0.000 0.987 69 G CA 0.479 45.556 45.100 -0.038 0.000 0.635 69 G HN 0.343 nan 8.290 nan 0.000 0.520 70 K N -1.879 118.520 120.400 -0.002 0.000 2.703 70 K HA 0.719 5.040 4.320 0.002 0.000 0.285 70 K C -1.201 175.400 176.600 0.002 0.000 1.014 70 K CA -0.451 55.839 56.287 0.005 0.000 0.858 70 K CB 0.884 33.390 32.500 0.011 0.000 1.467 70 K HN 1.674 nan 8.250 nan 0.000 0.383 71 A N 2.278 125.095 122.820 -0.005 0.000 2.465 71 A HA 0.532 4.853 4.320 0.002 0.000 0.292 71 A C -0.963 176.606 177.584 -0.026 0.000 1.041 71 A CA -0.888 51.135 52.037 -0.023 0.000 0.718 71 A CB 0.701 19.673 19.000 -0.047 0.000 1.266 71 A HN 0.659 nan 8.150 nan 0.000 0.403 72 I N 2.883 123.444 120.570 -0.014 0.000 2.483 72 I HA -0.017 4.154 4.170 0.002 0.000 0.291 72 I C 1.217 177.325 176.117 -0.015 0.000 1.112 72 I CA -0.289 61.016 61.300 0.009 0.000 1.350 72 I CB 0.348 38.357 38.000 0.015 0.000 1.419 72 I HN 0.775 nan 8.210 nan 0.000 0.523 73 C N 4.607 123.891 119.300 -0.028 0.000 2.453 73 C HA 0.101 4.562 4.460 0.002 0.000 0.277 73 C C 1.321 176.407 174.990 0.159 0.000 1.262 73 C CA 0.855 59.800 59.018 -0.122 0.000 1.718 73 C CB -0.994 26.428 27.740 -0.531 0.000 2.031 73 C HN 0.946 nan 8.230 nan 0.000 0.480 74 G N -1.600 107.361 108.800 0.269 0.000 2.677 74 G HA2 0.540 4.501 3.960 0.002 0.000 0.291 74 G HA3 0.540 4.501 3.960 0.002 0.000 0.291 74 G C -1.940 172.878 174.900 -0.137 0.000 1.435 74 G CA -0.138 45.019 45.100 0.095 0.000 0.826 74 G HN -0.019 nan 8.290 nan 0.000 0.491 75 V N 0.695 120.284 119.914 -0.541 0.000 2.487 75 V HA 0.764 4.886 4.120 0.002 0.000 0.298 75 V C -0.866 174.878 176.094 -0.584 0.000 1.028 75 V CA -0.404 61.701 62.300 -0.324 0.000 0.860 75 V CB 0.754 32.489 31.823 -0.146 0.000 0.991 75 V HN 0.604 nan 8.190 nan 0.000 0.427 76 F N 0.855 120.882 119.950 0.128 0.000 2.706 76 F HA 0.645 5.173 4.527 0.001 0.000 0.328 76 F C 0.690 176.566 175.800 0.126 0.000 1.123 76 F CA -0.904 57.157 58.000 0.103 0.000 0.978 76 F CB 1.878 40.927 39.000 0.083 0.000 1.404 76 F HN 0.486 nan 8.300 nan 0.000 0.497 77 T N -0.834 113.904 114.554 0.306 0.000 2.904 77 T HA 0.500 4.851 4.350 0.002 0.000 0.290 77 T C 1.049 175.862 174.700 0.189 0.000 1.018 77 T CA -0.165 62.068 62.100 0.222 0.000 1.075 77 T CB 1.400 70.353 68.868 0.141 0.000 0.986 77 T HN 0.846 nan 8.240 nan 0.000 0.523 78 A N 1.822 124.741 122.820 0.165 0.000 1.879 78 A HA -0.324 3.997 4.320 0.002 0.000 0.234 78 A C 2.177 179.699 177.584 -0.103 0.000 1.742 78 A CA 2.662 54.650 52.037 -0.082 0.000 0.775 78 A CB -1.647 17.315 19.000 -0.064 0.000 0.849 78 A HN 1.025 nan 8.150 nan 0.000 0.487 79 E N -1.162 119.009 120.200 -0.048 0.000 2.049 79 E HA -0.154 4.197 4.350 0.002 0.000 0.198 79 E C 2.047 178.604 176.600 -0.071 0.000 1.007 79 E CA 1.568 57.933 56.400 -0.058 0.000 0.809 79 E CB -0.299 29.381 29.700 -0.033 0.000 0.749 79 E HN 0.433 nan 8.360 nan 0.000 0.450 80 V N 1.030 120.916 119.914 -0.047 0.000 2.392 80 V HA -0.292 3.829 4.120 0.002 0.000 0.249 80 V C 2.253 178.237 176.094 -0.184 0.000 1.059 80 V CA 1.819 64.052 62.300 -0.111 0.000 1.051 80 V CB -0.753 31.034 31.823 -0.061 0.000 0.658 80 V HN 0.344 nan 8.190 nan 0.000 0.455 81 A N -0.508 122.270 122.820 -0.071 0.000 1.898 81 A HA -0.205 4.117 4.320 0.002 0.000 0.216 81 A C 2.206 179.734 177.584 -0.093 0.000 1.181 81 A CA 1.666 53.682 52.037 -0.034 0.000 0.620 81 A CB -0.425 18.641 19.000 0.111 0.000 0.819 81 A HN 0.592 nan 8.150 nan 0.000 0.442 82 E N -0.698 119.429 120.200 -0.122 0.000 2.038 82 E HA -0.159 4.192 4.350 0.002 0.000 0.195 82 E C 2.110 178.642 176.600 -0.115 0.000 1.000 82 E CA 1.776 58.106 56.400 -0.117 0.000 0.803 82 E CB -0.376 29.251 29.700 -0.120 0.000 0.750 82 E HN 0.586 nan 8.360 nan 0.000 0.448 83 T N 1.537 116.013 114.554 -0.129 0.000 2.699 83 T HA -0.168 4.183 4.350 0.002 0.000 0.268 83 T C 1.698 176.290 174.700 -0.180 0.000 1.036 83 T CA 1.132 63.150 62.100 -0.136 0.000 1.147 83 T CB -0.046 68.740 68.868 -0.137 0.000 0.862 83 T HN 0.050 nan 8.240 nan 0.000 0.446 84 K N 0.694 120.948 120.400 -0.245 0.000 1.984 84 K HA -0.001 4.320 4.320 0.002 0.000 0.209 84 K C 2.451 178.919 176.600 -0.220 0.000 1.046 84 K CA 0.802 56.900 56.287 -0.315 0.000 0.934 84 K CB -1.069 31.173 32.500 -0.430 0.000 0.717 84 K HN 0.226 nan 8.250 nan 0.000 0.438 85 V N 2.008 121.855 119.914 -0.113 0.000 2.220 85 V HA -0.323 3.798 4.120 0.002 0.000 0.250 85 V C 2.561 178.605 176.094 -0.083 0.000 1.056 85 V CA 2.373 64.642 62.300 -0.051 0.000 1.016 85 V CB -0.992 30.824 31.823 -0.012 0.000 0.639 85 V HN 0.401 nan 8.190 nan 0.000 0.446 86 A N -1.370 121.399 122.820 -0.085 0.000 1.986 86 A HA -0.303 4.018 4.320 0.002 0.000 0.220 86 A C 2.204 179.730 177.584 -0.097 0.000 1.171 86 A CA 2.606 54.600 52.037 -0.071 0.000 0.640 86 A CB -0.534 18.430 19.000 -0.061 0.000 0.811 86 A HN 0.548 nan 8.150 nan 0.000 0.451 87 M N -1.067 118.428 119.600 -0.174 0.000 2.123 87 M HA -0.078 4.403 4.480 0.002 0.000 0.263 87 M C 1.975 178.011 176.300 -0.440 0.000 1.069 87 M CA 1.378 56.528 55.300 -0.250 0.000 1.133 87 M CB -0.058 32.361 32.600 -0.302 0.000 1.356 87 M HN 0.214 nan 8.290 nan 0.000 0.415 88 V N 0.757 120.362 119.914 -0.514 0.000 2.427 88 V HA -0.242 3.879 4.120 0.002 0.000 0.248 88 V C 1.946 177.988 176.094 -0.086 0.000 1.051 88 V CA 1.561 63.574 62.300 -0.478 0.000 1.048 88 V CB -0.933 30.741 31.823 -0.248 0.000 0.666 88 V HN 0.495 nan 8.190 nan 0.000 0.456 89 N N 0.482 119.156 118.700 -0.044 0.000 2.188 89 N HA -0.174 4.567 4.740 0.002 0.000 0.184 89 N C 1.874 177.420 175.510 0.060 0.000 1.018 89 N CA 1.407 54.478 53.050 0.035 0.000 0.858 89 N CB -0.179 38.318 38.487 0.018 0.000 0.989 89 N HN 0.459 nan 8.380 nan 0.000 0.426 90 K N 0.669 121.093 120.400 0.041 0.000 2.026 90 K HA -0.160 4.161 4.320 0.002 0.000 0.208 90 K C 2.076 178.771 176.600 0.158 0.000 1.048 90 K CA 1.051 57.384 56.287 0.077 0.000 0.929 90 K CB -0.614 31.926 32.500 0.066 0.000 0.713 90 K HN 0.112 nan 8.250 nan 0.000 0.439 91 Y N 0.384 120.730 120.300 0.076 0.000 2.242 91 Y HA -0.057 4.494 4.550 0.002 0.000 0.291 91 Y C 1.926 178.017 175.900 0.317 0.000 1.137 91 Y CA 1.481 59.712 58.100 0.217 0.000 1.181 91 Y CB -0.507 38.132 38.460 0.297 0.000 0.989 91 Y HN 0.184 nan 8.280 nan 0.000 0.527 92 A N 0.339 123.374 122.820 0.359 0.000 1.897 92 A HA -0.103 4.218 4.320 0.002 0.000 0.215 92 A C 2.239 179.832 177.584 0.016 0.000 1.181 92 A CA 1.251 53.477 52.037 0.316 0.000 0.620 92 A CB -0.388 18.830 19.000 0.363 0.000 0.821 92 A HN 0.300 nan 8.150 nan 0.000 0.443 93 R N 0.564 121.080 120.500 0.027 0.000 2.092 93 R HA -0.138 4.203 4.340 0.002 0.000 0.231 93 R C 1.984 178.234 176.300 -0.084 0.000 1.119 93 R CA 1.605 57.684 56.100 -0.035 0.000 0.970 93 R CB -0.778 29.519 30.300 -0.005 0.000 0.864 93 R HN 0.936 nan 8.270 nan 0.000 0.440 94 E N -0.135 120.028 120.200 -0.063 0.000 2.208 94 E HA -0.080 4.271 4.350 0.002 0.000 0.193 94 E C 0.927 177.424 176.600 -0.171 0.000 0.988 94 E CA 0.840 57.188 56.400 -0.086 0.000 0.828 94 E CB -0.234 29.450 29.700 -0.028 0.000 0.763 94 E HN 0.314 nan 8.360 nan 0.000 0.478 95 N N 1.035 119.578 118.700 -0.263 0.000 2.314 95 N HA 0.003 4.744 4.740 0.002 0.000 0.200 95 N C -0.702 174.384 175.510 -0.707 0.000 1.135 95 N CA 0.186 52.992 53.050 -0.407 0.000 0.835 95 N CB 0.338 38.597 38.487 -0.381 0.000 0.989 95 N HN 0.206 nan 8.380 nan 0.000 0.478 96 E N 0.524 120.435 120.200 -0.481 0.000 2.513 96 E HA -0.181 4.170 4.350 0.002 0.000 0.257 96 E C -0.840 175.429 176.600 -0.552 0.000 1.098 96 E CA 0.614 56.754 56.400 -0.434 0.000 0.752 96 E CB -1.298 28.184 29.700 -0.363 0.000 1.324 96 E HN 0.472 nan 8.360 nan 0.000 0.403 97 H N -0.831 118.077 119.070 -0.270 0.000 2.569 97 H HA 0.207 4.764 4.556 0.002 0.000 0.357 97 H C -1.676 173.582 175.328 -0.117 0.000 1.153 97 H CA -2.276 53.620 56.048 -0.254 0.000 1.193 97 H CB 1.381 30.834 29.762 -0.516 0.000 1.602 97 H HN -0.083 nan 8.280 nan 0.000 0.523 98 P HA -0.008 nan 4.420 nan 0.000 0.253 98 P C 0.468 177.834 177.300 0.109 0.000 1.260 98 P CA -0.245 62.901 63.100 0.077 0.000 0.800 98 P CB 0.239 31.987 31.700 0.080 0.000 1.162 99 L N 1.312 122.625 121.223 0.149 0.000 2.667 99 L HA -0.044 4.297 4.340 0.002 0.000 0.278 99 L C 0.099 177.054 176.870 0.142 0.000 1.217 99 L CA 0.614 55.559 54.840 0.175 0.000 0.935 99 L CB -0.383 41.851 42.059 0.291 0.000 1.193 99 L HN -0.051 nan 8.230 nan 0.000 0.493 100 L N 6.692 127.981 121.223 0.110 0.000 2.282 100 L HA 0.323 4.665 4.340 0.002 0.000 0.288 100 L C -0.735 176.188 176.870 0.088 0.000 1.033 100 L CA -0.227 54.666 54.840 0.087 0.000 0.807 100 L CB 1.125 43.224 42.059 0.068 0.000 1.209 100 L HN 0.845 nan 8.230 nan 0.000 0.423 101 C N 4.488 123.839 119.300 0.085 0.000 2.408 101 C HA 0.782 5.243 4.460 0.002 0.000 0.321 101 C C 0.289 175.327 174.990 0.080 0.000 1.245 101 C CA -0.084 58.989 59.018 0.091 0.000 1.523 101 C CB 1.446 29.246 27.740 0.100 0.000 2.178 101 C HN 0.989 nan 8.230 nan 0.000 0.488 102 T N 4.614 119.223 114.554 0.091 0.000 2.864 102 T HA 0.690 5.041 4.350 0.002 0.000 0.289 102 T C -1.149 173.620 174.700 0.115 0.000 1.082 102 T CA -0.418 61.734 62.100 0.086 0.000 1.009 102 T CB 1.176 70.089 68.868 0.075 0.000 1.234 102 T HN 0.718 nan 8.240 nan 0.000 0.526 103 L N 1.393 122.687 121.223 0.118 0.000 2.286 103 L HA 0.827 5.168 4.340 0.002 0.000 0.265 103 L C -1.058 175.929 176.870 0.195 0.000 1.012 103 L CA -0.823 54.125 54.840 0.180 0.000 0.818 103 L CB 1.864 44.008 42.059 0.142 0.000 1.337 103 L HN 0.951 nan 8.230 nan 0.000 0.438 104 E N -0.394 119.978 120.200 0.286 0.000 3.745 104 E HA 0.087 4.438 4.350 0.002 0.000 0.349 104 E C -0.975 175.669 176.600 0.074 0.000 1.106 104 E CA -0.744 55.763 56.400 0.177 0.000 0.879 104 E CB 0.714 30.469 29.700 0.092 0.000 1.186 104 E HN 0.286 nan 8.360 nan 0.000 0.519 105 K N 2.005 122.318 120.400 -0.146 0.000 2.590 105 K HA -0.161 4.160 4.320 0.002 0.000 0.222 105 K C 1.183 177.563 176.600 -0.368 0.000 0.671 105 K CA 3.872 59.806 56.287 -0.588 0.000 0.851 105 K CB -0.542 31.754 32.500 -0.339 0.000 0.276 105 K HN 1.117 nan 8.250 nan 0.000 1.053 106 A N -4.962 117.729 122.820 -0.214 0.000 3.567 106 A HA 0.232 4.553 4.320 0.002 0.000 0.204 106 A C 1.754 179.275 177.584 -0.105 0.000 1.299 106 A CA 0.767 52.728 52.037 -0.127 0.000 1.177 106 A CB -1.235 17.690 19.000 -0.125 0.000 0.818 106 A HN 1.231 nan 8.150 nan 0.000 0.393 107 G N 0.299 109.019 108.800 -0.133 0.000 5.059 107 G HA2 0.036 3.997 3.960 0.002 0.000 0.336 107 G HA3 0.036 3.997 3.960 0.002 0.000 0.336 107 G C 1.558 176.418 174.900 -0.067 0.000 1.364 107 G CA 2.371 47.418 45.100 -0.089 0.000 1.020 107 G HN 2.449 nan 8.290 nan 0.000 0.807 108 A N 0.000 122.789 122.820 -0.051 0.000 2.254 108 A HA 0.000 4.321 4.320 0.002 0.000 0.244 108 A CA 0.000 52.013 52.037 -0.040 0.000 0.836 108 A CB 0.000 18.981 19.000 -0.031 0.000 0.831 108 A HN 0.000 nan 8.150 nan 0.000 0.486