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 2fj7_1_A 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 0.000 177.315 177.300 0.024 0.000 1.155 38 P CA 0.000 63.100 63.100 0.001 0.000 0.800 38 P CB 0.000 31.687 31.700 -0.022 0.000 0.726 39 H N 1.706 120.706 119.070 -0.117 0.000 2.934 39 H HA 0.479 5.035 4.556 -0.000 0.000 0.340 39 H C -0.410 174.746 175.328 -0.287 0.000 1.008 39 H CA -0.322 55.626 56.048 -0.167 0.000 1.317 39 H CB 1.999 31.664 29.762 -0.162 0.000 1.670 39 H HN 0.350 nan 8.280 nan 0.000 0.516 40 R N 2.657 122.876 120.500 -0.468 0.000 2.722 40 R HA 0.464 4.804 4.340 -0.000 0.000 0.210 40 R C -0.680 175.290 176.300 -0.551 0.000 1.453 40 R CA -0.512 55.342 56.100 -0.410 0.000 0.964 40 R CB 1.084 31.259 30.300 -0.209 0.000 2.311 40 R HN 0.437 nan 8.270 nan 0.000 0.517 41 Y N 0.241 120.499 120.300 -0.070 0.000 2.323 41 Y HA 0.292 4.842 4.550 -0.000 0.000 0.322 41 Y C -0.365 175.512 175.900 -0.038 0.000 1.133 41 Y CA -1.148 56.934 58.100 -0.030 0.000 1.093 41 Y CB 1.511 39.984 38.460 0.021 0.000 1.203 41 Y HN 0.088 nan 8.280 nan 0.000 0.427 42 R N 3.048 123.622 120.500 0.123 0.000 2.585 42 R HA 0.072 4.412 4.340 -0.000 0.000 0.275 42 R C -2.544 173.792 176.300 0.060 0.000 1.018 42 R CA -1.382 54.752 56.100 0.057 0.000 1.072 42 R CB 0.226 30.547 30.300 0.035 0.000 0.953 42 R HN 0.374 nan 8.270 nan 0.000 0.419 43 P HA -0.054 nan 4.420 nan 0.000 0.250 43 P C 0.423 177.728 177.300 0.008 0.000 1.161 43 P CA 0.855 63.969 63.100 0.024 0.000 0.863 43 P CB 0.208 31.916 31.700 0.014 0.000 0.827 44 G N 1.735 110.532 108.800 -0.005 0.000 4.197 44 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.197 44 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.197 44 G C 1.138 176.006 174.900 -0.054 0.000 1.033 44 G CA 0.305 45.392 45.100 -0.023 0.000 0.876 44 G HN 0.329 nan 8.290 nan 0.000 0.314 45 T N 2.070 116.574 114.554 -0.083 0.000 2.452 45 T HA -0.126 4.224 4.350 -0.000 0.000 0.251 45 T C 1.884 176.468 174.700 -0.195 0.000 1.232 45 T CA 2.158 64.156 62.100 -0.170 0.000 1.226 45 T CB -0.741 67.931 68.868 -0.327 0.000 0.864 45 T HN 0.460 nan 8.240 nan 0.000 0.399 46 V N 1.233 120.984 119.914 -0.272 0.000 3.264 46 V HA 0.363 4.483 4.120 -0.000 0.000 0.343 46 V C 1.254 177.295 176.094 -0.088 0.000 1.235 46 V CA 0.576 62.762 62.300 -0.189 0.000 1.439 46 V CB -1.795 29.916 31.823 -0.187 0.000 1.119 46 V HN 0.615 nan 8.190 nan 0.000 0.423 47 A N -0.220 122.554 122.820 -0.077 0.000 1.921 47 A HA 0.344 4.664 4.320 -0.000 0.000 0.202 47 A C 1.519 179.077 177.584 -0.043 0.000 1.721 47 A CA 0.198 52.208 52.037 -0.044 0.000 1.025 47 A CB -0.166 18.810 19.000 -0.040 0.000 1.060 47 A HN 0.399 nan 8.150 nan 0.000 0.535 48 L N 0.422 121.609 121.223 -0.059 0.000 2.023 48 L HA 0.106 4.446 4.340 -0.000 0.000 0.205 48 L C 2.336 179.167 176.870 -0.065 0.000 1.073 48 L CA 1.674 56.482 54.840 -0.054 0.000 0.745 48 L CB -0.703 41.323 42.059 -0.056 0.000 0.900 48 L HN 0.288 nan 8.230 nan 0.000 0.435 49 R N -0.601 119.842 120.500 -0.095 0.000 2.341 49 R HA -0.109 4.231 4.340 -0.000 0.000 0.213 49 R C 1.830 178.056 176.300 -0.123 0.000 1.082 49 R CA 0.534 56.569 56.100 -0.109 0.000 1.017 49 R CB 0.017 30.237 30.300 -0.134 0.000 0.860 49 R HN 0.410 nan 8.270 nan 0.000 0.473 50 E N 0.239 120.384 120.200 -0.092 0.000 2.099 50 E HA -0.036 4.314 4.350 -0.000 0.000 0.191 50 E C 1.979 178.579 176.600 0.001 0.000 0.962 50 E CA 0.393 56.746 56.400 -0.078 0.000 0.826 50 E CB 0.013 29.747 29.700 0.056 0.000 0.788 50 E HN 0.266 nan 8.360 nan 0.000 0.461 51 I N 1.397 121.979 120.570 0.020 0.000 2.044 51 I HA -0.370 3.800 4.170 -0.000 0.000 0.234 51 I C 2.656 178.776 176.117 0.006 0.000 1.031 51 I CA 1.493 62.812 61.300 0.031 0.000 1.305 51 I CB -0.323 37.675 38.000 -0.005 0.000 1.026 51 I HN 0.057 nan 8.210 nan 0.000 0.392 52 R N -0.138 120.344 120.500 -0.031 0.000 2.165 52 R HA -0.286 4.054 4.340 -0.000 0.000 0.254 52 R C 2.346 178.603 176.300 -0.073 0.000 1.153 52 R CA 1.988 58.062 56.100 -0.045 0.000 0.971 52 R CB -0.511 29.755 30.300 -0.056 0.000 0.878 52 R HN 0.391 nan 8.270 nan 0.000 0.449 53 R N 0.120 120.538 120.500 -0.137 0.000 2.151 53 R HA -0.192 4.148 4.340 -0.000 0.000 0.220 53 R C 2.102 178.272 176.300 -0.218 0.000 1.120 53 R CA 2.047 57.992 56.100 -0.259 0.000 0.882 53 R CB -0.628 29.376 30.300 -0.493 0.000 0.806 53 R HN 0.202 nan 8.270 nan 0.000 0.440 54 Y N 0.763 121.045 120.300 -0.030 0.000 2.114 54 Y HA -0.299 4.251 4.550 -0.000 0.000 0.282 54 Y C 2.699 178.586 175.900 -0.022 0.000 1.165 54 Y CA 1.750 59.835 58.100 -0.026 0.000 1.148 54 Y CB -0.358 38.084 38.460 -0.031 0.000 0.972 54 Y HN 0.387 nan 8.280 nan 0.000 0.504 55 Q N 0.151 120.023 119.800 0.120 0.000 2.308 55 Q HA -0.264 4.076 4.340 -0.000 0.000 0.209 55 Q C 1.984 178.005 176.000 0.035 0.000 0.985 55 Q CA 1.664 57.504 55.803 0.063 0.000 0.881 55 Q CB -0.113 28.647 28.738 0.035 0.000 0.917 55 Q HN 0.370 nan 8.270 nan 0.000 0.443 56 K N 0.121 120.529 120.400 0.014 0.000 2.361 56 K HA -0.006 4.314 4.320 -0.000 0.000 0.196 56 K C 0.409 177.011 176.600 0.004 0.000 1.039 56 K CA 0.353 56.636 56.287 -0.005 0.000 1.001 56 K CB 0.414 32.893 32.500 -0.034 0.000 0.795 56 K HN 0.109 nan 8.250 nan 0.000 0.495 57 S N -1.578 114.140 115.700 0.029 0.000 2.747 57 S HA 0.280 4.750 4.470 -0.000 0.000 0.300 57 S C 0.763 175.403 174.600 0.066 0.000 1.121 57 S CA -0.115 58.113 58.200 0.047 0.000 0.995 57 S CB 1.424 64.665 63.200 0.067 0.000 1.113 57 S HN 0.220 nan 8.310 nan 0.000 0.547 58 T N -2.986 111.601 114.554 0.056 0.000 2.969 58 T HA 0.175 4.525 4.350 -0.000 0.000 0.258 58 T C 0.539 175.261 174.700 0.037 0.000 0.962 58 T CA 0.166 62.291 62.100 0.042 0.000 0.903 58 T CB -0.454 68.429 68.868 0.025 0.000 1.177 58 T HN 0.829 nan 8.240 nan 0.000 0.511 59 E N 2.449 122.678 120.200 0.050 0.000 2.485 59 E HA 0.001 4.351 4.350 -0.000 0.000 0.266 59 E C -0.395 176.214 176.600 0.016 0.000 1.090 59 E CA -0.017 56.405 56.400 0.037 0.000 0.987 59 E CB 0.421 30.155 29.700 0.056 0.000 0.974 59 E HN 0.553 nan 8.360 nan 0.000 0.455 60 L N 1.908 123.122 121.223 -0.015 0.000 2.439 60 L HA 0.048 4.388 4.340 -0.000 0.000 0.269 60 L C 0.987 177.814 176.870 -0.071 0.000 1.179 60 L CA -0.325 54.480 54.840 -0.058 0.000 0.828 60 L CB 0.289 42.297 42.059 -0.086 0.000 1.106 60 L HN 0.498 nan 8.230 nan 0.000 0.467 61 L N 4.094 125.245 121.223 -0.119 0.000 2.984 61 L HA 0.366 4.706 4.340 -0.000 0.000 0.246 61 L C -0.505 176.288 176.870 -0.129 0.000 1.268 61 L CA 0.025 54.768 54.840 -0.163 0.000 1.054 61 L CB -0.114 41.786 42.059 -0.264 0.000 1.393 61 L HN 0.417 nan 8.230 nan 0.000 0.532 62 I N 0.399 120.897 120.570 -0.119 0.000 2.607 62 I HA 0.287 4.457 4.170 -0.000 0.000 0.290 62 I C 0.256 176.327 176.117 -0.076 0.000 1.129 62 I CA -0.575 60.659 61.300 -0.109 0.000 1.042 62 I CB 2.249 40.124 38.000 -0.208 0.000 1.242 62 I HN 0.189 nan 8.210 nan 0.000 0.421 63 R N 4.460 124.947 120.500 -0.022 0.000 2.421 63 R HA 0.074 4.414 4.340 -0.000 0.000 0.305 63 R C 0.411 176.725 176.300 0.024 0.000 1.039 63 R CA -0.103 55.999 56.100 0.004 0.000 1.003 63 R CB 0.433 30.747 30.300 0.023 0.000 0.959 63 R HN 0.367 nan 8.270 nan 0.000 0.427 64 K N 3.116 123.524 120.400 0.014 0.000 3.354 64 K HA -0.112 4.208 4.320 -0.000 0.000 0.295 64 K C 0.381 177.033 176.600 0.087 0.000 0.831 64 K CA 0.273 56.584 56.287 0.042 0.000 1.056 64 K CB 0.048 32.562 32.500 0.023 0.000 1.090 64 K HN 0.338 nan 8.250 nan 0.000 0.410 65 L N -1.526 119.763 121.223 0.109 0.000 2.304 65 L HA 0.103 4.443 4.340 -0.000 0.000 0.247 65 L C -1.976 174.943 176.870 0.082 0.000 1.110 65 L CA 0.129 55.019 54.840 0.084 0.000 1.249 65 L CB 0.088 42.174 42.059 0.044 0.000 2.495 65 L HN -0.078 nan 8.230 nan 0.000 0.543 66 P HA -0.154 nan 4.420 nan 0.000 0.216 66 P C 1.550 178.895 177.300 0.074 0.000 1.150 66 P CA 1.628 64.768 63.100 0.067 0.000 0.843 66 P CB -0.010 31.733 31.700 0.072 0.000 0.787 67 F N 0.484 120.420 119.950 -0.024 0.000 1.999 67 F HA -0.166 4.361 4.527 -0.000 0.000 0.293 67 F C 2.537 178.303 175.800 -0.056 0.000 1.173 67 F CA 1.563 59.545 58.000 -0.029 0.000 1.162 67 F CB -1.118 37.870 39.000 -0.021 0.000 0.981 67 F HN -0.198 nan 8.300 nan 0.000 0.479 68 Q N 0.452 120.347 119.800 0.159 0.000 2.290 68 Q HA -0.311 4.029 4.340 -0.000 0.000 0.211 68 Q C 2.413 178.302 176.000 -0.185 0.000 0.991 68 Q CA 1.908 57.690 55.803 -0.035 0.000 0.893 68 Q CB -0.288 28.490 28.738 0.067 0.000 0.913 68 Q HN 0.477 nan 8.270 nan 0.000 0.428 69 R N -0.280 120.147 120.500 -0.123 0.000 2.055 69 R HA -0.151 4.189 4.340 -0.000 0.000 0.228 69 R C 2.436 178.627 176.300 -0.182 0.000 1.143 69 R CA 1.158 57.185 56.100 -0.122 0.000 0.945 69 R CB -0.401 29.861 30.300 -0.064 0.000 0.841 69 R HN 0.309 nan 8.270 nan 0.000 0.429 70 L N 1.233 122.334 121.223 -0.204 0.000 1.978 70 L HA -0.215 4.125 4.340 -0.000 0.000 0.218 70 L C 2.141 178.831 176.870 -0.299 0.000 1.075 70 L CA 1.837 56.537 54.840 -0.233 0.000 0.767 70 L CB -1.006 40.888 42.059 -0.276 0.000 0.890 70 L HN 0.061 nan 8.230 nan 0.000 0.434 71 V N 0.122 119.749 119.914 -0.478 0.000 2.313 71 V HA -0.388 3.732 4.120 -0.000 0.000 0.253 71 V C 2.777 178.630 176.094 -0.400 0.000 1.070 71 V CA 2.502 64.512 62.300 -0.482 0.000 1.057 71 V CB -0.860 30.608 31.823 -0.593 0.000 0.653 71 V HN 0.510 nan 8.190 nan 0.000 0.450 72 R N -0.520 119.749 120.500 -0.386 0.000 2.073 72 R HA -0.115 4.225 4.340 -0.000 0.000 0.229 72 R C 2.400 178.627 176.300 -0.121 0.000 1.120 72 R CA 1.352 57.278 56.100 -0.290 0.000 0.967 72 R CB -0.366 29.799 30.300 -0.225 0.000 0.862 72 R HN 0.672 nan 8.270 nan 0.000 0.436 73 E N 1.367 121.496 120.200 -0.118 0.000 2.019 73 E HA -0.276 4.074 4.350 -0.000 0.000 0.208 73 E C 1.879 178.451 176.600 -0.048 0.000 1.030 73 E CA 1.882 58.237 56.400 -0.074 0.000 0.856 73 E CB -0.169 29.481 29.700 -0.082 0.000 0.781 73 E HN 0.197 nan 8.360 nan 0.000 0.471 74 I N 0.996 121.537 120.570 -0.049 0.000 2.094 74 I HA -0.428 3.742 4.170 -0.000 0.000 0.236 74 I C 2.683 178.886 176.117 0.143 0.000 1.016 74 I CA 1.709 63.022 61.300 0.022 0.000 1.294 74 I CB -0.676 37.348 38.000 0.041 0.000 1.006 74 I HN 0.363 nan 8.210 nan 0.000 0.397 75 A N -0.191 122.765 122.820 0.226 0.000 1.896 75 A HA -0.408 3.912 4.320 -0.000 0.000 0.220 75 A C 2.150 179.929 177.584 0.324 0.000 1.206 75 A CA 2.658 54.946 52.037 0.419 0.000 0.647 75 A CB -1.017 18.251 19.000 0.446 0.000 0.828 75 A HN 0.572 nan 8.150 nan 0.000 0.455 76 Q N -0.073 119.816 119.800 0.148 0.000 2.156 76 Q HA -0.244 4.096 4.340 -0.000 0.000 0.211 76 Q C 1.077 177.069 176.000 -0.014 0.000 0.995 76 Q CA 2.262 58.106 55.803 0.069 0.000 0.877 76 Q CB -0.564 28.185 28.738 0.018 0.000 0.920 76 Q HN 0.679 nan 8.270 nan 0.000 0.416 77 D N -1.367 118.944 120.400 -0.148 0.000 2.411 77 D HA -0.131 4.509 4.640 -0.000 0.000 0.226 77 D C 0.507 176.441 176.300 -0.610 0.000 0.988 77 D CA 0.798 54.556 54.000 -0.404 0.000 0.938 77 D CB -0.062 40.392 40.800 -0.577 0.000 0.883 77 D HN 0.390 nan 8.370 nan 0.000 0.525 78 F N -0.660 119.299 119.950 0.015 0.000 2.577 78 F HA 0.299 4.826 4.527 -0.000 0.000 0.282 78 F C 1.140 176.948 175.800 0.013 0.000 0.957 78 F CA -0.175 57.833 58.000 0.014 0.000 1.168 78 F CB 0.816 39.828 39.000 0.019 0.000 0.958 78 F HN -0.370 nan 8.300 nan 0.000 0.702 79 K N -0.229 120.293 120.400 0.204 0.000 2.536 79 K HA 0.465 4.785 4.320 -0.000 0.000 0.269 79 K C -1.226 175.427 176.600 0.089 0.000 0.965 79 K CA -0.588 55.769 56.287 0.117 0.000 0.860 79 K CB 2.548 35.108 32.500 0.099 0.000 1.423 79 K HN -0.215 nan 8.250 nan 0.000 0.438 80 T N 0.675 115.264 114.554 0.059 0.000 2.907 80 T HA 0.120 4.470 4.350 -0.000 0.000 0.284 80 T C -0.472 174.259 174.700 0.050 0.000 1.004 80 T CA -0.214 61.915 62.100 0.048 0.000 1.063 80 T CB 0.864 69.750 68.868 0.030 0.000 0.992 80 T HN 0.796 nan 8.240 nan 0.000 0.483 81 D N 1.223 121.655 120.400 0.054 0.000 2.737 81 D HA -0.159 4.481 4.640 -0.000 0.000 0.238 81 D C -0.803 175.539 176.300 0.070 0.000 1.157 81 D CA 0.341 54.373 54.000 0.055 0.000 0.694 81 D CB -1.346 39.475 40.800 0.035 0.000 1.021 81 D HN 0.447 nan 8.370 nan 0.000 0.420 82 L N 1.267 122.560 121.223 0.117 0.000 2.292 82 L HA 0.465 4.805 4.340 -0.000 0.000 0.284 82 L C 1.199 178.206 176.870 0.228 0.000 1.065 82 L CA -0.596 54.330 54.840 0.143 0.000 0.806 82 L CB 1.139 43.338 42.059 0.233 0.000 1.175 82 L HN 0.052 nan 8.230 nan 0.000 0.431 83 R N 3.020 123.579 120.500 0.099 0.000 2.604 83 R HA 0.583 4.923 4.340 -0.000 0.000 0.287 83 R C -1.449 174.893 176.300 0.071 0.000 0.970 83 R CA -0.645 55.547 56.100 0.155 0.000 0.946 83 R CB 1.625 31.957 30.300 0.055 0.000 1.127 83 R HN 0.274 nan 8.270 nan 0.000 0.473 84 F N 1.359 121.318 119.950 0.015 0.000 2.610 84 F HA 0.198 4.725 4.527 -0.000 0.000 0.355 84 F C 0.195 176.008 175.800 0.021 0.000 1.140 84 F CA -0.791 57.220 58.000 0.018 0.000 1.037 84 F CB 1.634 40.649 39.000 0.025 0.000 1.287 84 F HN 0.259 nan 8.300 nan 0.000 0.457 85 Q N 1.678 121.542 119.800 0.107 0.000 2.436 85 Q HA -0.071 4.269 4.340 -0.000 0.000 0.326 85 Q C 1.533 177.602 176.000 0.115 0.000 1.079 85 Q CA 0.806 56.658 55.803 0.082 0.000 1.049 85 Q CB 0.574 29.334 28.738 0.036 0.000 1.047 85 Q HN 0.899 nan 8.270 nan 0.000 0.386 86 S N 1.573 117.329 115.700 0.094 0.000 2.421 86 S HA -0.306 4.164 4.470 -0.000 0.000 0.239 86 S C 1.822 176.472 174.600 0.085 0.000 1.054 86 S CA 1.861 60.113 58.200 0.087 0.000 1.035 86 S CB -0.463 62.772 63.200 0.059 0.000 0.840 86 S HN 0.740 nan 8.310 nan 0.000 0.475 87 S N 3.320 119.061 115.700 0.070 0.000 2.359 87 S HA -0.011 4.459 4.470 -0.000 0.000 0.224 87 S C 2.144 176.791 174.600 0.078 0.000 1.035 87 S CA 1.001 59.236 58.200 0.058 0.000 1.018 87 S CB -1.258 61.965 63.200 0.038 0.000 0.876 87 S HN 0.902 nan 8.310 nan 0.000 0.448 88 A N 2.096 124.979 122.820 0.104 0.000 1.828 88 A HA 0.011 4.331 4.320 -0.000 0.000 0.215 88 A C 2.459 180.160 177.584 0.195 0.000 1.203 88 A CA 1.843 53.965 52.037 0.142 0.000 0.614 88 A CB -1.429 17.672 19.000 0.169 0.000 0.844 88 A HN 0.444 nan 8.150 nan 0.000 0.445 89 V N 0.106 120.171 119.914 0.253 0.000 2.527 89 V HA -0.312 3.808 4.120 -0.000 0.000 0.255 89 V C 2.559 178.764 176.094 0.185 0.000 1.081 89 V CA 2.036 64.473 62.300 0.229 0.000 1.092 89 V CB -0.782 31.140 31.823 0.165 0.000 0.673 89 V HN 0.496 nan 8.190 nan 0.000 0.470 90 M N -0.850 118.822 119.600 0.119 0.000 2.349 90 M HA 0.041 4.521 4.480 -0.000 0.000 0.266 90 M C 2.194 178.523 176.300 0.048 0.000 1.076 90 M CA 1.570 56.907 55.300 0.061 0.000 1.126 90 M CB -1.304 31.323 32.600 0.044 0.000 1.392 90 M HN 0.410 nan 8.290 nan 0.000 0.440 91 A N 0.852 123.717 122.820 0.076 0.000 1.826 91 A HA -0.066 4.254 4.320 -0.000 0.000 0.214 91 A C 2.182 179.812 177.584 0.076 0.000 1.212 91 A CA 0.996 53.070 52.037 0.061 0.000 0.605 91 A CB -0.967 18.070 19.000 0.062 0.000 0.861 91 A HN 0.421 nan 8.150 nan 0.000 0.447 92 L N -0.552 120.748 121.223 0.129 0.000 2.030 92 L HA -0.375 3.965 4.340 -0.000 0.000 0.222 92 L C 2.848 179.820 176.870 0.170 0.000 1.082 92 L CA 2.267 57.214 54.840 0.179 0.000 0.785 92 L CB -1.051 41.166 42.059 0.262 0.000 0.895 92 L HN 0.587 nan 8.230 nan 0.000 0.439 93 Q N 0.404 120.268 119.800 0.107 0.000 2.047 93 Q HA -0.267 4.073 4.340 -0.000 0.000 0.211 93 Q C 2.047 177.951 176.000 -0.159 0.000 1.005 93 Q CA 2.191 57.832 55.803 -0.271 0.000 0.866 93 Q CB -0.166 28.407 28.738 -0.274 0.000 0.938 93 Q HN 0.432 nan 8.270 nan 0.000 0.414 94 E N 0.194 120.359 120.200 -0.059 0.000 2.000 94 E HA -0.226 4.124 4.350 -0.000 0.000 0.199 94 E C 1.957 178.563 176.600 0.010 0.000 1.011 94 E CA 1.280 57.663 56.400 -0.029 0.000 0.836 94 E CB -1.133 28.565 29.700 -0.003 0.000 0.778 94 E HN 0.473 nan 8.360 nan 0.000 0.462 95 A N 1.614 124.457 122.820 0.038 0.000 1.873 95 A HA -0.322 3.998 4.320 -0.000 0.000 0.219 95 A C 2.540 180.188 177.584 0.107 0.000 1.269 95 A CA 3.271 55.345 52.037 0.062 0.000 0.671 95 A CB -1.234 17.794 19.000 0.047 0.000 0.842 95 A HN 0.298 nan 8.150 nan 0.000 0.460 96 S N -0.299 115.475 115.700 0.123 0.000 2.389 96 S HA -0.271 4.199 4.470 -0.000 0.000 0.231 96 S C 1.816 176.525 174.600 0.181 0.000 1.052 96 S CA 1.907 60.224 58.200 0.195 0.000 1.053 96 S CB -0.460 62.918 63.200 0.295 0.000 0.886 96 S HN 0.718 nan 8.310 nan 0.000 0.456 97 E N 1.103 121.342 120.200 0.065 0.000 2.014 97 E HA 0.017 4.367 4.350 -0.000 0.000 0.190 97 E C 2.580 179.215 176.600 0.059 0.000 0.980 97 E CA 0.758 57.175 56.400 0.029 0.000 0.807 97 E CB -0.381 29.288 29.700 -0.053 0.000 0.770 97 E HN 0.464 nan 8.360 nan 0.000 0.451 98 A N 1.311 124.165 122.820 0.058 0.000 1.940 98 A HA -0.284 4.036 4.320 -0.000 0.000 0.221 98 A C 2.095 179.735 177.584 0.094 0.000 1.190 98 A CA 2.039 54.115 52.037 0.065 0.000 0.647 98 A CB -0.994 18.044 19.000 0.063 0.000 0.821 98 A HN 0.455 nan 8.150 nan 0.000 0.457 99 Y N 0.303 120.606 120.300 0.005 0.000 2.049 99 Y HA -0.196 4.354 4.550 -0.000 0.000 0.277 99 Y C 2.021 177.909 175.900 -0.020 0.000 1.143 99 Y CA 1.851 59.948 58.100 -0.004 0.000 1.115 99 Y CB -0.819 37.640 38.460 -0.002 0.000 0.975 99 Y HN 0.210 nan 8.280 nan 0.000 0.487 100 L N -0.783 120.294 121.223 -0.243 0.000 2.089 100 L HA -0.315 4.025 4.340 -0.000 0.000 0.213 100 L C 2.411 179.157 176.870 -0.207 0.000 1.079 100 L CA 1.439 56.060 54.840 -0.365 0.000 0.758 100 L CB -0.895 41.107 42.059 -0.095 0.000 0.891 100 L HN 0.212 nan 8.230 nan 0.000 0.433 101 V N 0.079 119.979 119.914 -0.024 0.000 2.217 101 V HA -0.411 3.709 4.120 -0.000 0.000 0.248 101 V C 2.731 178.850 176.094 0.042 0.000 1.050 101 V CA 2.205 64.550 62.300 0.076 0.000 1.007 101 V CB -1.050 30.801 31.823 0.047 0.000 0.639 101 V HN 0.555 nan 8.190 nan 0.000 0.452 102 A N -0.334 122.470 122.820 -0.027 0.000 1.892 102 A HA -0.268 4.052 4.320 -0.000 0.000 0.218 102 A C 2.177 179.707 177.584 -0.090 0.000 1.188 102 A CA 2.446 54.464 52.037 -0.033 0.000 0.631 102 A CB -0.802 18.188 19.000 -0.016 0.000 0.822 102 A HN 0.517 nan 8.150 nan 0.000 0.447 103 L N -1.252 119.813 121.223 -0.263 0.000 2.081 103 L HA -0.153 4.187 4.340 -0.000 0.000 0.212 103 L C 2.207 178.944 176.870 -0.221 0.000 1.080 103 L CA 1.908 56.548 54.840 -0.332 0.000 0.754 103 L CB -0.848 40.834 42.059 -0.627 0.000 0.893 103 L HN 0.441 nan 8.230 nan 0.000 0.433 104 F N 0.078 119.948 119.950 -0.133 0.000 2.075 104 F HA -0.237 4.290 4.527 -0.000 0.000 0.297 104 F C 2.419 178.186 175.800 -0.056 0.000 1.113 104 F CA 1.556 59.505 58.000 -0.084 0.000 1.218 104 F CB -0.187 38.767 39.000 -0.077 0.000 0.984 104 F HN 0.165 nan 8.300 nan 0.000 0.472 105 E N 0.253 120.547 120.200 0.156 0.000 2.035 105 E HA -0.296 4.054 4.350 -0.000 0.000 0.204 105 E C 1.789 178.423 176.600 0.057 0.000 1.025 105 E CA 1.792 58.242 56.400 0.082 0.000 0.835 105 E CB -0.402 29.326 29.700 0.047 0.000 0.764 105 E HN 0.314 nan 8.360 nan 0.000 0.457 106 D N -0.125 120.289 120.400 0.023 0.000 2.172 106 D HA -0.155 4.485 4.640 -0.000 0.000 0.196 106 D C 1.978 178.286 176.300 0.013 0.000 0.999 106 D CA 1.543 55.544 54.000 0.002 0.000 0.856 106 D CB -0.491 40.294 40.800 -0.025 0.000 0.934 106 D HN 0.154 nan 8.370 nan 0.000 0.453 107 T N 0.090 114.662 114.554 0.030 0.000 2.614 107 T HA -0.188 4.162 4.350 -0.000 0.000 0.263 107 T C 1.675 176.425 174.700 0.083 0.000 1.055 107 T CA 1.367 63.501 62.100 0.057 0.000 1.162 107 T CB -0.626 68.315 68.868 0.123 0.000 0.863 107 T HN 0.286 nan 8.240 nan 0.000 0.414 108 N N 0.407 119.172 118.700 0.109 0.000 2.096 108 N HA -0.216 4.524 4.740 -0.000 0.000 0.198 108 N C 1.779 177.328 175.510 0.064 0.000 1.017 108 N CA 1.769 54.866 53.050 0.078 0.000 0.889 108 N CB -0.344 38.179 38.487 0.060 0.000 1.081 108 N HN 0.169 nan 8.380 nan 0.000 0.549 109 L N 0.659 121.915 121.223 0.054 0.000 2.064 109 L HA -0.351 3.989 4.340 -0.000 0.000 0.216 109 L C 2.744 179.666 176.870 0.087 0.000 1.077 109 L CA 1.540 56.415 54.840 0.058 0.000 0.766 109 L CB -0.743 41.334 42.059 0.030 0.000 0.890 109 L HN 0.529 nan 8.230 nan 0.000 0.435 110 C N -0.968 118.371 119.300 0.065 0.000 2.401 110 C HA -0.261 4.199 4.460 -0.000 0.000 0.276 110 C C 3.051 178.116 174.990 0.125 0.000 1.233 110 C CA 0.737 59.804 59.018 0.083 0.000 1.753 110 C CB -1.513 26.255 27.740 0.047 0.000 2.029 110 C HN 0.671 nan 8.230 nan 0.000 0.478 111 A N 0.815 123.689 122.820 0.090 0.000 1.840 111 A HA -0.024 4.296 4.320 -0.000 0.000 0.214 111 A C 1.983 179.607 177.584 0.066 0.000 1.198 111 A CA 1.410 53.489 52.037 0.071 0.000 0.608 111 A CB -0.547 18.486 19.000 0.055 0.000 0.839 111 A HN 0.419 nan 8.150 nan 0.000 0.443 112 I N 0.343 120.953 120.570 0.067 0.000 2.236 112 I HA -0.285 3.885 4.170 -0.000 0.000 0.249 112 I C 2.260 178.417 176.117 0.067 0.000 1.102 112 I CA 2.257 63.590 61.300 0.054 0.000 1.365 112 I CB -1.926 36.107 38.000 0.055 0.000 1.051 112 I HN 0.597 nan 8.210 nan 0.000 0.420 113 H N 1.611 120.687 119.070 0.011 0.000 2.426 113 H HA -0.073 4.483 4.556 -0.000 0.000 0.298 113 H C 1.828 177.161 175.328 0.008 0.000 1.107 113 H CA 1.757 57.810 56.048 0.009 0.000 1.298 113 H CB 0.069 29.836 29.762 0.009 0.000 1.377 113 H HN 0.309 nan 8.280 nan 0.000 0.519 114 A N -0.055 122.719 122.820 -0.077 0.000 2.370 114 A HA 0.188 4.508 4.320 -0.000 0.000 0.238 114 A C 0.580 178.120 177.584 -0.074 0.000 1.289 114 A CA 0.209 52.179 52.037 -0.113 0.000 0.885 114 A CB -0.352 18.629 19.000 -0.031 0.000 0.961 114 A HN 0.494 nan 8.150 nan 0.000 0.499 115 K N -0.808 119.555 120.400 -0.062 0.000 3.125 115 K HA -0.186 4.134 4.320 -0.000 0.000 0.268 115 K C 0.179 176.768 176.600 -0.017 0.000 1.078 115 K CA 0.962 57.227 56.287 -0.037 0.000 0.775 115 K CB -0.983 31.489 32.500 -0.046 0.000 1.253 115 K HN 0.730 nan 8.250 nan 0.000 0.486 116 R N -1.363 119.134 120.500 -0.005 0.000 3.416 116 R HA 0.587 4.927 4.340 -0.000 0.000 0.236 116 R C 0.687 176.991 176.300 0.007 0.000 1.576 116 R CA -0.099 56.002 56.100 0.001 0.000 1.011 116 R CB 0.948 31.251 30.300 0.006 0.000 1.670 116 R HN 0.062 nan 8.270 nan 0.000 0.519 117 V N -3.460 116.460 119.914 0.009 0.000 4.500 117 V HA 0.174 4.294 4.120 -0.000 0.000 0.499 117 V C -0.606 175.492 176.094 0.007 0.000 1.864 117 V CA -0.519 61.785 62.300 0.008 0.000 2.141 117 V CB 0.787 32.611 31.823 0.001 0.000 1.043 117 V HN 0.566 nan 8.190 nan 0.000 0.481 118 T N 4.668 119.229 114.554 0.012 0.000 2.801 118 T HA 0.617 4.967 4.350 -0.000 0.000 0.306 118 T C 0.284 175.001 174.700 0.029 0.000 1.020 118 T CA -0.109 61.999 62.100 0.013 0.000 0.948 118 T CB 1.199 70.074 68.868 0.012 0.000 0.962 118 T HN 0.623 nan 8.240 nan 0.000 0.465 119 I N 1.892 122.484 120.570 0.037 0.000 2.849 119 I HA 0.193 4.363 4.170 -0.000 0.000 0.288 119 I C 0.200 176.362 176.117 0.075 0.000 1.156 119 I CA 0.156 61.502 61.300 0.076 0.000 1.394 119 I CB -0.330 37.746 38.000 0.127 0.000 1.462 119 I HN 0.464 nan 8.210 nan 0.000 0.587 120 M N 7.208 126.843 119.600 0.059 0.000 2.291 120 M HA 0.317 4.797 4.480 -0.000 0.000 0.324 120 M C -1.292 175.037 176.300 0.048 0.000 1.148 120 M CA -1.540 53.789 55.300 0.048 0.000 1.104 120 M CB 1.286 33.907 32.600 0.035 0.000 1.483 120 M HN 0.268 nan 8.290 nan 0.000 0.467 121 P HA -0.236 nan 4.420 nan 0.000 0.215 121 P C 0.702 178.016 177.300 0.023 0.000 1.157 121 P CA 1.702 64.819 63.100 0.030 0.000 0.874 121 P CB -0.156 31.558 31.700 0.024 0.000 0.790 122 K N -0.662 119.752 120.400 0.024 0.000 2.127 122 K HA -0.228 4.092 4.320 -0.000 0.000 0.208 122 K C 1.474 178.089 176.600 0.025 0.000 1.047 122 K CA 1.976 58.277 56.287 0.023 0.000 0.927 122 K CB -1.104 31.411 32.500 0.025 0.000 0.716 122 K HN 0.101 nan 8.250 nan 0.000 0.450 123 D N 1.614 122.033 120.400 0.032 0.000 2.119 123 D HA -0.154 4.486 4.640 -0.000 0.000 0.199 123 D C 2.130 178.437 176.300 0.013 0.000 0.987 123 D CA 1.326 55.346 54.000 0.034 0.000 0.858 123 D CB -0.348 40.483 40.800 0.050 0.000 1.008 123 D HN 0.079 nan 8.370 nan 0.000 0.450 124 I N 1.512 122.082 120.570 -0.001 0.000 2.345 124 I HA -0.409 3.761 4.170 -0.000 0.000 0.228 124 I C 2.534 178.637 176.117 -0.024 0.000 0.960 124 I CA 1.612 62.888 61.300 -0.040 0.000 1.262 124 I CB -1.419 36.544 38.000 -0.061 0.000 0.969 124 I HN 0.261 nan 8.210 nan 0.000 0.385 125 Q N -0.382 119.412 119.800 -0.011 0.000 2.062 125 Q HA -0.322 4.018 4.340 -0.000 0.000 0.216 125 Q C 2.088 178.088 176.000 -0.001 0.000 1.052 125 Q CA 2.660 58.461 55.803 -0.002 0.000 0.910 125 Q CB -0.705 28.037 28.738 0.006 0.000 1.043 125 Q HN 0.454 nan 8.270 nan 0.000 0.425 126 L N 0.183 121.408 121.223 0.004 0.000 1.929 126 L HA -0.284 4.056 4.340 -0.000 0.000 0.229 126 L C 2.244 179.110 176.870 -0.007 0.000 1.086 126 L CA 2.531 57.373 54.840 0.003 0.000 0.798 126 L CB -1.215 40.851 42.059 0.012 0.000 0.898 126 L HN 0.323 nan 8.230 nan 0.000 0.436 127 A N -0.555 122.257 122.820 -0.013 0.000 1.935 127 A HA -0.387 3.933 4.320 -0.000 0.000 0.224 127 A C 2.371 179.944 177.584 -0.018 0.000 1.324 127 A CA 2.930 54.953 52.037 -0.023 0.000 0.686 127 A CB -1.014 17.965 19.000 -0.035 0.000 0.837 127 A HN 0.646 nan 8.150 nan 0.000 0.481 128 R N -1.256 119.232 120.500 -0.019 0.000 2.280 128 R HA -0.081 4.259 4.340 -0.000 0.000 0.207 128 R C 2.295 178.600 176.300 0.008 0.000 1.043 128 R CA 1.295 57.394 56.100 -0.001 0.000 1.006 128 R CB -0.147 30.153 30.300 -0.001 0.000 0.885 128 R HN 0.746 nan 8.270 nan 0.000 0.467 129 R N 0.639 121.141 120.500 0.002 0.000 2.064 129 R HA 0.005 4.345 4.340 -0.000 0.000 0.221 129 R C 1.689 177.990 176.300 0.002 0.000 1.136 129 R CA 1.104 57.206 56.100 0.004 0.000 0.980 129 R CB -0.703 29.599 30.300 0.003 0.000 0.876 129 R HN -0.079 nan 8.270 nan 0.000 0.437 130 I N 1.496 122.064 120.570 -0.004 0.000 2.423 130 I HA -0.108 4.062 4.170 -0.000 0.000 0.254 130 I C 2.233 178.347 176.117 -0.004 0.000 1.151 130 I CA 1.146 62.441 61.300 -0.008 0.000 1.421 130 I CB -0.530 37.459 38.000 -0.019 0.000 1.079 130 I HN 0.233 nan 8.210 nan 0.000 0.431 131 R N -0.447 120.055 120.500 0.002 0.000 2.061 131 R HA 0.035 4.375 4.340 -0.000 0.000 0.230 131 R C 1.692 177.999 176.300 0.012 0.000 1.140 131 R CA 1.473 57.580 56.100 0.011 0.000 0.940 131 R CB -0.340 29.976 30.300 0.026 0.000 0.839 131 R HN 0.460 nan 8.270 nan 0.000 0.429 132 G N -1.012 107.796 108.800 0.014 0.000 3.578 132 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.220 132 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.220 132 G C 0.400 175.308 174.900 0.013 0.000 0.933 132 G CA -0.207 44.899 45.100 0.011 0.000 0.847 132 G HN 0.249 nan 8.290 nan 0.000 0.612 133 E N 0.253 120.466 120.200 0.022 0.000 2.455 133 E HA -0.029 4.321 4.350 -0.000 0.000 0.202 133 E C 1.479 178.090 176.600 0.018 0.000 1.045 133 E CA 0.613 57.028 56.400 0.025 0.000 0.872 133 E CB -0.043 29.686 29.700 0.049 0.000 0.792 133 E HN 0.437 nan 8.360 nan 0.000 0.542 134 R N -0.675 119.833 120.500 0.013 0.000 2.599 134 R HA 0.427 4.767 4.340 -0.000 0.000 0.451 134 R C -0.584 175.720 176.300 0.007 0.000 0.988 134 R CA -0.116 55.990 56.100 0.010 0.000 1.085 134 R CB 1.515 31.821 30.300 0.010 0.000 1.452 134 R HN -0.032 nan 8.270 nan 0.000 0.596 135 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 0.004 0.000 0.831 135 A HN 0.000 nan 8.150 nan 0.000 0.486