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 1ab5_1_B DATA FIRST_RESID 5 DATA SEQUENCE ELKFLVVDDN STMRRITRNL LKELGFNNVE EAEDGVDALN KLQAGGYGFV DATA SEQUENCE ISDWNMPNMD GLELLKTIRA DGAMSALPVL MVTAEAKKEN IIAAAQAGAS DATA SEQUENCE GYVVKPFTAA TLEEKLNKIF EKLGM 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.737 176.600 0.229 0.000 1.382 5 E CA 0.000 56.505 56.400 0.175 0.000 0.976 5 E CB 0.000 29.838 29.700 0.230 0.000 0.812 6 L N 1.275 122.689 121.223 0.318 0.000 2.395 6 L HA 0.539 4.880 4.340 0.001 0.000 0.269 6 L C -0.038 176.996 176.870 0.274 0.000 1.133 6 L CA -0.190 54.778 54.840 0.212 0.000 0.812 6 L CB 0.468 42.606 42.059 0.131 0.000 1.125 6 L HN 0.279 nan 8.230 nan 0.000 0.452 7 K N 2.066 122.565 120.400 0.165 0.000 2.349 7 K HA 0.330 4.651 4.320 0.001 0.000 0.288 7 K C -1.145 175.650 176.600 0.324 0.000 1.058 7 K CA -0.209 56.218 56.287 0.234 0.000 0.953 7 K CB 0.196 32.713 32.500 0.029 0.000 0.997 7 K HN 0.526 nan 8.250 nan 0.000 0.477 8 F N 3.420 123.533 119.950 0.271 0.000 2.403 8 F HA 0.413 4.941 4.527 0.001 0.000 0.326 8 F C -0.102 175.837 175.800 0.232 0.000 1.081 8 F CA -0.858 57.280 58.000 0.230 0.000 1.041 8 F CB 1.060 40.095 39.000 0.058 0.000 1.234 8 F HN 0.301 nan 8.300 nan 0.000 0.503 9 L N 2.661 124.043 121.223 0.265 0.000 2.406 9 L HA 0.584 4.925 4.340 0.001 0.000 0.270 9 L C -1.459 175.456 176.870 0.074 0.000 0.982 9 L CA -0.468 54.376 54.840 0.006 0.000 0.843 9 L CB 1.352 43.145 42.059 -0.442 0.000 1.225 9 L HN 0.292 nan 8.230 nan 0.000 0.412 10 V N 5.818 125.783 119.914 0.085 0.000 2.406 10 V HA 0.452 4.572 4.120 0.001 0.000 0.272 10 V C -0.181 175.937 176.094 0.039 0.000 1.043 10 V CA -0.564 61.785 62.300 0.081 0.000 0.915 10 V CB 1.407 33.278 31.823 0.080 0.000 0.988 10 V HN 0.495 nan 8.190 nan 0.000 0.466 11 V N 4.410 124.345 119.914 0.035 0.000 2.357 11 V HA 0.644 4.765 4.120 0.001 0.000 0.284 11 V C -0.488 175.624 176.094 0.030 0.000 1.018 11 V CA -0.265 62.043 62.300 0.013 0.000 0.841 11 V CB 1.424 33.239 31.823 -0.014 0.000 0.991 11 V HN 0.939 nan 8.190 nan 0.000 0.437 12 D N 2.646 123.061 120.400 0.026 0.000 2.787 12 D HA 0.127 4.768 4.640 0.001 0.000 0.215 12 D C 0.208 176.521 176.300 0.023 0.000 1.246 12 D CA -0.293 53.727 54.000 0.034 0.000 0.798 12 D CB 2.496 43.327 40.800 0.053 0.000 1.649 12 D HN 0.610 nan 8.370 nan 0.000 0.507 13 D N 1.460 121.872 120.400 0.020 0.000 2.224 13 D HA -0.134 4.507 4.640 0.001 0.000 0.205 13 D C 0.471 176.781 176.300 0.017 0.000 0.965 13 D CA 0.124 54.132 54.000 0.014 0.000 0.852 13 D CB 0.100 40.905 40.800 0.009 0.000 0.947 13 D HN 0.126 nan 8.370 nan 0.000 0.494 14 N N 1.251 119.965 118.700 0.023 0.000 2.399 14 N HA -0.039 4.701 4.740 0.001 0.000 0.259 14 N C 0.969 176.490 175.510 0.018 0.000 1.160 14 N CA 0.104 53.166 53.050 0.021 0.000 0.946 14 N CB 1.306 39.808 38.487 0.026 0.000 1.156 14 N HN -0.006 nan 8.380 nan 0.000 0.489 15 S N 2.702 118.410 115.700 0.013 0.000 2.370 15 S HA -0.157 4.314 4.470 0.001 0.000 0.226 15 S C 1.445 176.050 174.600 0.008 0.000 1.033 15 S CA 2.046 60.253 58.200 0.012 0.000 1.011 15 S CB -0.176 63.029 63.200 0.009 0.000 0.852 15 S HN 0.684 nan 8.310 nan 0.000 0.457 16 T N 1.797 116.353 114.554 0.003 0.000 2.777 16 T HA -0.056 4.294 4.350 0.001 0.000 0.266 16 T C 1.765 176.459 174.700 -0.010 0.000 1.040 16 T CA 1.677 63.773 62.100 -0.005 0.000 1.141 16 T CB -0.376 68.486 68.868 -0.009 0.000 0.868 16 T HN 0.435 nan 8.240 nan 0.000 0.444 17 M N 1.394 120.992 119.600 -0.003 0.000 2.132 17 M HA 0.030 4.510 4.480 0.001 0.000 0.263 17 M C 2.115 178.422 176.300 0.012 0.000 1.065 17 M CA 1.481 56.779 55.300 -0.003 0.000 1.122 17 M CB -0.333 32.280 32.600 0.021 0.000 1.365 17 M HN -0.011 nan 8.290 nan 0.000 0.411 18 R N -0.926 119.588 120.500 0.024 0.000 2.096 18 R HA -0.160 4.181 4.340 0.001 0.000 0.235 18 R C 2.429 178.741 176.300 0.019 0.000 1.127 18 R CA 1.721 57.840 56.100 0.032 0.000 0.968 18 R CB -0.537 29.782 30.300 0.032 0.000 0.861 18 R HN 0.430 nan 8.270 nan 0.000 0.440 19 R N 1.068 121.572 120.500 0.007 0.000 2.075 19 R HA -0.066 4.274 4.340 0.001 0.000 0.232 19 R C 2.158 178.449 176.300 -0.015 0.000 1.126 19 R CA 1.200 57.299 56.100 -0.001 0.000 0.963 19 R CB -0.155 30.142 30.300 -0.004 0.000 0.858 19 R HN 0.158 nan 8.270 nan 0.000 0.435 20 I N -0.041 120.509 120.570 -0.033 0.000 2.179 20 I HA -0.261 3.910 4.170 0.001 0.000 0.242 20 I C 1.966 178.047 176.117 -0.061 0.000 1.088 20 I CA 1.647 62.905 61.300 -0.070 0.000 1.357 20 I CB -0.402 37.525 38.000 -0.122 0.000 1.051 20 I HN 0.274 nan 8.210 nan 0.000 0.409 21 T N 0.215 114.759 114.554 -0.016 0.000 2.674 21 T HA -0.232 4.118 4.350 0.001 0.000 0.265 21 T C 1.982 176.689 174.700 0.012 0.000 1.039 21 T CA 1.420 63.553 62.100 0.054 0.000 1.150 21 T CB -0.368 68.575 68.868 0.124 0.000 0.864 21 T HN 0.282 nan 8.240 nan 0.000 0.427 22 R N 1.246 121.750 120.500 0.006 0.000 2.139 22 R HA -0.125 4.216 4.340 0.001 0.000 0.243 22 R C 2.378 178.673 176.300 -0.009 0.000 1.145 22 R CA 1.597 57.696 56.100 -0.002 0.000 0.976 22 R CB -0.287 30.022 30.300 0.016 0.000 0.866 22 R HN 0.408 nan 8.270 nan 0.000 0.449 23 N N -0.220 118.474 118.700 -0.011 0.000 2.207 23 N HA -0.120 4.621 4.740 0.001 0.000 0.182 23 N C 1.488 176.992 175.510 -0.009 0.000 1.020 23 N CA 0.688 53.731 53.050 -0.012 0.000 0.858 23 N CB 0.133 38.608 38.487 -0.020 0.000 0.991 23 N HN 0.128 nan 8.380 nan 0.000 0.427 24 L N 1.677 122.894 121.223 -0.010 0.000 2.083 24 L HA -0.055 4.286 4.340 0.001 0.000 0.209 24 L C 2.321 179.204 176.870 0.022 0.000 1.083 24 L CA 1.000 55.846 54.840 0.011 0.000 0.752 24 L CB -0.998 41.087 42.059 0.044 0.000 0.899 24 L HN 0.223 nan 8.230 nan 0.000 0.433 25 L N -0.938 120.276 121.223 -0.015 0.000 2.093 25 L HA -0.227 4.114 4.340 0.001 0.000 0.208 25 L C 2.594 179.516 176.870 0.087 0.000 1.085 25 L CA 1.211 56.039 54.840 -0.019 0.000 0.755 25 L CB -0.473 41.446 42.059 -0.234 0.000 0.904 25 L HN 0.274 nan 8.230 nan 0.000 0.435 26 K N 0.016 120.433 120.400 0.029 0.000 2.057 26 K HA -0.174 4.147 4.320 0.001 0.000 0.206 26 K C 1.972 178.573 176.600 0.001 0.000 1.050 26 K CA 1.115 57.412 56.287 0.017 0.000 0.935 26 K CB 0.101 32.606 32.500 0.008 0.000 0.715 26 K HN 0.203 nan 8.250 nan 0.000 0.439 27 E N 0.787 120.991 120.200 0.007 0.000 2.209 27 E HA -0.181 4.170 4.350 0.001 0.000 0.196 27 E C 1.931 178.530 176.600 -0.002 0.000 0.993 27 E CA 0.936 57.336 56.400 -0.000 0.000 0.819 27 E CB -0.010 29.693 29.700 0.005 0.000 0.745 27 E HN 0.421 nan 8.360 nan 0.000 0.477 28 L N -1.020 120.220 121.223 0.027 0.000 2.446 28 L HA 0.091 4.431 4.340 0.001 0.000 0.219 28 L C 1.601 178.365 176.870 -0.177 0.000 1.116 28 L CA 0.659 55.514 54.840 0.025 0.000 0.844 28 L CB 0.045 42.239 42.059 0.224 0.000 0.970 28 L HN 0.265 nan 8.230 nan 0.000 0.457 29 G N -0.512 108.177 108.800 -0.186 0.000 2.211 29 G HA2 -0.241 3.720 3.960 0.001 0.000 0.201 29 G HA3 -0.241 3.720 3.960 0.001 0.000 0.201 29 G C 0.035 174.705 174.900 -0.383 0.000 0.997 29 G CA -0.652 44.258 45.100 -0.316 0.000 0.652 29 G HN 0.136 nan 8.290 nan 0.000 0.500 30 F N 2.322 122.241 119.950 -0.052 0.000 2.423 30 F HA 0.409 4.937 4.527 0.002 0.000 0.356 30 F C 1.271 177.052 175.800 -0.032 0.000 1.170 30 F CA -0.238 57.740 58.000 -0.038 0.000 1.163 30 F CB 0.395 39.281 39.000 -0.191 0.000 1.318 30 F HN 0.077 nan 8.300 nan 0.000 0.569 31 N N 1.087 119.859 118.700 0.119 0.000 2.415 31 N HA -0.105 4.635 4.740 0.001 0.000 0.176 31 N C 0.354 175.940 175.510 0.126 0.000 1.042 31 N CA -0.000 53.103 53.050 0.089 0.000 0.902 31 N CB 0.043 38.557 38.487 0.045 0.000 0.986 31 N HN 0.281 nan 8.380 nan 0.000 0.447 32 N N 1.403 120.216 118.700 0.188 0.000 2.508 32 N HA 0.149 4.890 4.740 0.001 0.000 0.253 32 N C -1.608 174.067 175.510 0.275 0.000 1.145 32 N CA 0.149 53.321 53.050 0.203 0.000 0.973 32 N CB 0.267 38.877 38.487 0.206 0.000 1.305 32 N HN -0.177 nan 8.380 nan 0.000 0.506 33 V N 2.122 122.165 119.914 0.214 0.000 2.925 33 V HA 0.531 4.652 4.120 0.001 0.000 0.311 33 V C -0.451 175.766 176.094 0.205 0.000 1.104 33 V CA -0.861 61.578 62.300 0.232 0.000 0.954 33 V CB 2.439 34.342 31.823 0.133 0.000 1.022 33 V HN 0.409 nan 8.190 nan 0.000 0.427 34 E N 1.742 122.083 120.200 0.234 0.000 2.433 34 E HA 0.684 5.034 4.350 0.001 0.000 0.273 34 E C -1.313 175.358 176.600 0.118 0.000 0.950 34 E CA -0.777 55.738 56.400 0.192 0.000 0.796 34 E CB 3.060 32.941 29.700 0.301 0.000 1.330 34 E HN 0.753 nan 8.360 nan 0.000 0.455 35 E N -0.177 120.070 120.200 0.079 0.000 2.369 35 E HA 0.791 5.141 4.350 0.001 0.000 0.270 35 E C -1.246 175.365 176.600 0.020 0.000 0.909 35 E CA -1.057 55.369 56.400 0.043 0.000 0.775 35 E CB 2.467 32.193 29.700 0.043 0.000 1.270 35 E HN 0.489 nan 8.360 nan 0.000 0.445 36 A N 0.960 123.781 122.820 0.003 0.000 2.556 36 A HA 0.421 4.742 4.320 0.001 0.000 0.294 36 A C -0.270 177.313 177.584 -0.003 0.000 1.091 36 A CA -0.575 51.457 52.037 -0.008 0.000 0.704 36 A CB 1.337 20.314 19.000 -0.038 0.000 1.300 36 A HN 0.709 nan 8.150 nan 0.000 0.406 37 E N -0.197 120.001 120.200 -0.004 0.000 2.364 37 E HA 0.134 4.485 4.350 0.001 0.000 0.196 37 E C -0.572 176.023 176.600 -0.009 0.000 0.990 37 E CA 1.004 57.403 56.400 -0.001 0.000 0.886 37 E CB 0.317 30.018 29.700 0.001 0.000 0.866 37 E HN 0.823 nan 8.360 nan 0.000 0.493 38 D N -2.695 117.694 120.400 -0.019 0.000 2.768 38 D HA 0.165 4.806 4.640 0.001 0.000 0.327 38 D C 0.866 177.141 176.300 -0.042 0.000 1.302 38 D CA -0.435 53.547 54.000 -0.030 0.000 0.897 38 D CB -0.023 40.760 40.800 -0.029 0.000 1.420 38 D HN -0.134 nan 8.370 nan 0.000 0.494 39 G N -0.556 108.211 108.800 -0.055 0.000 2.440 39 G HA2 -0.189 3.772 3.960 0.001 0.000 0.218 39 G HA3 -0.189 3.772 3.960 0.001 0.000 0.218 39 G C 1.317 176.186 174.900 -0.052 0.000 1.154 39 G CA 1.290 46.352 45.100 -0.063 0.000 0.767 39 G HN 0.313 nan 8.290 nan 0.000 0.552 40 V N 1.243 121.132 119.914 -0.042 0.000 2.343 40 V HA -0.161 3.960 4.120 0.001 0.000 0.247 40 V C 2.515 178.594 176.094 -0.026 0.000 1.051 40 V CA 2.174 64.455 62.300 -0.032 0.000 1.036 40 V CB -0.389 31.419 31.823 -0.025 0.000 0.654 40 V HN 0.375 nan 8.190 nan 0.000 0.451 41 D N 0.424 120.809 120.400 -0.025 0.000 2.097 41 D HA -0.125 4.515 4.640 0.001 0.000 0.197 41 D C 2.158 178.441 176.300 -0.030 0.000 0.984 41 D CA 1.686 55.675 54.000 -0.019 0.000 0.826 41 D CB -0.127 40.664 40.800 -0.015 0.000 0.973 41 D HN 0.345 nan 8.370 nan 0.000 0.460 42 A N 0.392 123.183 122.820 -0.049 0.000 1.877 42 A HA -0.103 4.218 4.320 0.001 0.000 0.216 42 A C 2.582 180.122 177.584 -0.074 0.000 1.186 42 A CA 1.241 53.228 52.037 -0.083 0.000 0.620 42 A CB -0.985 17.960 19.000 -0.092 0.000 0.822 42 A HN 0.361 nan 8.150 nan 0.000 0.443 43 L N -0.545 120.647 121.223 -0.052 0.000 2.042 43 L HA -0.224 4.116 4.340 0.001 0.000 0.210 43 L C 2.376 179.238 176.870 -0.013 0.000 1.076 43 L CA 1.650 56.469 54.840 -0.035 0.000 0.749 43 L CB -0.502 41.537 42.059 -0.032 0.000 0.893 43 L HN 0.436 nan 8.230 nan 0.000 0.432 44 N N -0.340 118.355 118.700 -0.009 0.000 2.453 44 N HA -0.147 4.594 4.740 0.001 0.000 0.183 44 N C 1.606 177.134 175.510 0.031 0.000 1.041 44 N CA 1.016 54.071 53.050 0.009 0.000 0.900 44 N CB 0.168 38.659 38.487 0.006 0.000 0.961 44 N HN 0.258 nan 8.380 nan 0.000 0.443 45 K N -0.602 119.814 120.400 0.027 0.000 2.214 45 K HA 0.166 4.487 4.320 0.001 0.000 0.201 45 K C 1.638 178.340 176.600 0.170 0.000 1.049 45 K CA 0.234 56.575 56.287 0.089 0.000 0.978 45 K CB 0.106 32.630 32.500 0.039 0.000 0.842 45 K HN 0.143 nan 8.250 nan 0.000 0.474 46 L N 1.517 122.777 121.223 0.061 0.000 2.265 46 L HA -0.171 4.170 4.340 0.001 0.000 0.215 46 L C 2.389 179.334 176.870 0.125 0.000 1.117 46 L CA 0.887 55.799 54.840 0.121 0.000 0.782 46 L CB -0.304 41.758 42.059 0.005 0.000 0.914 46 L HN 0.217 nan 8.230 nan 0.000 0.441 47 Q N -0.176 119.671 119.800 0.078 0.000 2.224 47 Q HA -0.103 4.238 4.340 0.001 0.000 0.203 47 Q C 2.267 178.304 176.000 0.061 0.000 0.970 47 Q CA 1.450 57.286 55.803 0.055 0.000 0.865 47 Q CB -0.031 28.727 28.738 0.033 0.000 0.922 47 Q HN 0.547 nan 8.270 nan 0.000 0.445 48 A N 0.139 123.012 122.820 0.088 0.000 2.169 48 A HA 0.334 4.654 4.320 0.001 0.000 0.212 48 A C 1.021 178.631 177.584 0.043 0.000 1.153 48 A CA 0.972 53.047 52.037 0.063 0.000 0.756 48 A CB -0.306 18.738 19.000 0.073 0.000 0.813 48 A HN 0.378 nan 8.150 nan 0.000 0.471 49 G N -2.677 106.167 108.800 0.074 0.000 2.829 49 G HA2 0.335 4.296 3.960 0.001 0.000 0.628 49 G HA3 0.335 4.296 3.960 0.001 0.000 0.628 49 G C 1.071 175.912 174.900 -0.098 0.000 1.412 49 G CA 0.333 45.450 45.100 0.028 0.000 0.864 49 G HN 2.061 nan 8.290 nan 0.000 0.544 50 G N -2.249 106.476 108.800 -0.125 0.000 2.259 50 G HA2 -0.077 3.884 3.960 0.001 0.000 0.217 50 G HA3 -0.077 3.884 3.960 0.001 0.000 0.217 50 G C 0.498 175.205 174.900 -0.321 0.000 1.001 50 G CA 0.808 45.755 45.100 -0.255 0.000 0.627 50 G HN 1.700 nan 8.290 nan 0.000 0.501 51 Y N 0.830 121.138 120.300 0.013 0.000 2.309 51 Y HA 0.494 5.045 4.550 0.002 0.000 0.327 51 Y C 1.624 177.512 175.900 -0.019 0.000 1.172 51 Y CA 0.786 58.889 58.100 0.005 0.000 1.280 51 Y CB 1.655 40.119 38.460 0.007 0.000 1.234 51 Y HN 0.136 nan 8.280 nan 0.000 0.512 52 G N 1.420 110.293 108.800 0.122 0.000 2.944 52 G HA2 0.139 4.100 3.960 0.001 0.000 0.223 52 G HA3 0.139 4.100 3.960 0.001 0.000 0.223 52 G C -0.850 174.044 174.900 -0.010 0.000 1.071 52 G CA 0.225 45.349 45.100 0.040 0.000 0.806 52 G HN 0.411 nan 8.290 nan 0.000 0.538 53 F N 0.201 120.009 119.950 -0.236 0.000 2.628 53 F HA 0.619 5.146 4.527 0.001 0.000 0.309 53 F C -1.359 174.322 175.800 -0.198 0.000 1.108 53 F CA -1.011 56.772 58.000 -0.362 0.000 0.971 53 F CB 2.331 40.741 39.000 -0.983 0.000 1.279 53 F HN -0.146 nan 8.300 nan 0.000 0.441 54 V N 5.970 125.921 119.914 0.062 0.000 2.531 54 V HA 0.518 4.639 4.120 0.001 0.000 0.301 54 V C -0.538 175.693 176.094 0.228 0.000 1.034 54 V CA -0.675 61.682 62.300 0.096 0.000 0.865 54 V CB 1.968 33.754 31.823 -0.062 0.000 0.995 54 V HN 0.535 nan 8.190 nan 0.000 0.424 55 I N 3.710 124.424 120.570 0.241 0.000 2.382 55 I HA 0.548 4.719 4.170 0.001 0.000 0.286 55 I C -0.045 176.138 176.117 0.110 0.000 1.002 55 I CA -0.014 61.407 61.300 0.202 0.000 1.135 55 I CB 1.854 39.966 38.000 0.186 0.000 1.288 55 I HN 0.621 nan 8.210 nan 0.000 0.448 56 S N 4.215 119.967 115.700 0.086 0.000 2.542 56 S HA 0.414 4.885 4.470 0.001 0.000 0.293 56 S C -1.015 173.642 174.600 0.095 0.000 1.089 56 S CA -0.640 57.598 58.200 0.062 0.000 0.961 56 S CB 1.892 65.103 63.200 0.018 0.000 1.062 56 S HN 0.626 nan 8.310 nan 0.000 0.483 57 D N 1.997 122.448 120.400 0.086 0.000 2.283 57 D HA 0.221 4.861 4.640 0.001 0.000 0.248 57 D C 0.912 177.292 176.300 0.134 0.000 1.072 57 D CA -0.468 53.612 54.000 0.133 0.000 0.929 57 D CB 0.469 41.335 40.800 0.111 0.000 1.182 57 D HN 0.652 nan 8.370 nan 0.000 0.433 58 W N 2.412 123.733 121.300 0.035 0.000 2.378 58 W HA -0.096 4.563 4.660 -0.000 0.000 0.313 58 W C -0.418 176.111 176.519 0.017 0.000 1.197 58 W CA 0.732 58.092 57.345 0.025 0.000 1.304 58 W CB -0.049 29.428 29.460 0.029 0.000 1.148 58 W HN 0.398 nan 8.180 nan 0.000 0.494 59 N N 0.743 119.505 118.700 0.104 0.000 2.425 59 N HA 0.362 5.102 4.740 0.001 0.000 0.268 59 N C -0.631 174.876 175.510 -0.006 0.000 0.991 59 N CA 0.230 53.287 53.050 0.012 0.000 0.931 59 N CB 1.584 40.151 38.487 0.133 0.000 1.130 59 N HN -0.159 nan 8.380 nan 0.000 0.493 60 M N 1.390 120.957 119.600 -0.056 0.000 2.520 60 M HA 0.494 4.975 4.480 0.001 0.000 0.283 60 M C -2.690 173.584 176.300 -0.043 0.000 1.237 60 M CA -1.758 53.519 55.300 -0.037 0.000 0.885 60 M CB 2.982 35.554 32.600 -0.047 0.000 1.727 60 M HN 0.306 nan 8.290 nan 0.000 0.468 61 P HA 0.378 nan 4.420 nan 0.000 0.279 61 P C -0.683 176.598 177.300 -0.033 0.000 1.252 61 P CA 0.082 63.167 63.100 -0.025 0.000 0.811 61 P CB 1.037 32.729 31.700 -0.013 0.000 1.035 62 N N -1.048 117.633 118.700 -0.032 0.000 3.158 62 N HA -0.224 4.516 4.740 0.001 0.000 0.224 62 N C 0.195 175.677 175.510 -0.047 0.000 0.158 62 N CA 1.706 54.736 53.050 -0.033 0.000 3.883 62 N CB -1.336 37.135 38.487 -0.028 0.000 1.031 62 N HN 0.604 nan 8.380 nan 0.000 0.236 63 M N 2.217 121.782 119.600 -0.058 0.000 2.122 63 M HA 0.231 4.712 4.480 0.001 0.000 0.269 63 M C -1.252 174.984 176.300 -0.106 0.000 0.954 63 M CA -0.579 54.673 55.300 -0.079 0.000 0.998 63 M CB 1.176 33.734 32.600 -0.069 0.000 1.755 63 M HN 0.327 nan 8.290 nan 0.000 0.459 64 D N 2.873 123.186 120.400 -0.146 0.000 2.314 64 D HA 0.245 4.886 4.640 0.001 0.000 0.252 64 D C 1.253 177.396 176.300 -0.261 0.000 1.295 64 D CA 0.137 54.009 54.000 -0.214 0.000 0.995 64 D CB 0.292 40.914 40.800 -0.297 0.000 1.125 64 D HN 0.602 nan 8.370 nan 0.000 0.537 65 G N -1.267 107.311 108.800 -0.371 0.000 2.422 65 G HA2 -0.168 3.793 3.960 0.001 0.000 0.218 65 G HA3 -0.168 3.793 3.960 0.001 0.000 0.218 65 G C 1.284 175.942 174.900 -0.403 0.000 1.140 65 G CA 0.492 45.392 45.100 -0.333 0.000 0.775 65 G HN 0.345 nan 8.290 nan 0.000 0.545 66 L N 0.471 121.299 121.223 -0.657 0.000 2.044 66 L HA 0.113 4.454 4.340 0.001 0.000 0.205 66 L C 2.560 179.285 176.870 -0.243 0.000 1.075 66 L CA 1.531 56.079 54.840 -0.487 0.000 0.747 66 L CB -0.395 41.305 42.059 -0.598 0.000 0.903 66 L HN 0.066 nan 8.230 nan 0.000 0.435 67 E N -0.645 119.422 120.200 -0.222 0.000 2.204 67 E HA -0.195 4.156 4.350 0.001 0.000 0.195 67 E C 2.097 178.629 176.600 -0.113 0.000 0.990 67 E CA 0.947 57.264 56.400 -0.138 0.000 0.821 67 E CB -0.261 29.366 29.700 -0.121 0.000 0.750 67 E HN 0.376 nan 8.360 nan 0.000 0.477 68 L N 0.517 121.662 121.223 -0.130 0.000 2.023 68 L HA -0.100 4.241 4.340 0.001 0.000 0.205 68 L C 2.294 179.112 176.870 -0.086 0.000 1.073 68 L CA 1.229 56.009 54.840 -0.100 0.000 0.745 68 L CB -0.738 41.259 42.059 -0.103 0.000 0.900 68 L HN 0.119 nan 8.230 nan 0.000 0.435 69 L N -0.112 121.056 121.223 -0.092 0.000 2.042 69 L HA -0.220 4.121 4.340 0.001 0.000 0.210 69 L C 2.398 179.234 176.870 -0.057 0.000 1.076 69 L CA 1.906 56.706 54.840 -0.067 0.000 0.749 69 L CB -0.771 41.257 42.059 -0.051 0.000 0.893 69 L HN 0.271 nan 8.230 nan 0.000 0.432 70 K N -1.373 118.991 120.400 -0.060 0.000 2.148 70 K HA -0.081 4.240 4.320 0.001 0.000 0.204 70 K C 1.854 178.428 176.600 -0.043 0.000 1.050 70 K CA 1.672 57.932 56.287 -0.046 0.000 0.942 70 K CB -0.335 32.137 32.500 -0.047 0.000 0.724 70 K HN 0.399 nan 8.250 nan 0.000 0.446 71 T N 1.564 116.088 114.554 -0.050 0.000 2.985 71 T HA 0.041 4.391 4.350 0.001 0.000 0.266 71 T C 1.904 176.581 174.700 -0.039 0.000 1.076 71 T CA 0.623 62.697 62.100 -0.042 0.000 1.135 71 T CB 0.015 68.856 68.868 -0.046 0.000 0.890 71 T HN 0.112 nan 8.240 nan 0.000 0.480 72 I N 0.543 121.086 120.570 -0.046 0.000 2.193 72 I HA -0.083 4.087 4.170 0.001 0.000 0.240 72 I C 2.708 178.801 176.117 -0.040 0.000 1.084 72 I CA 0.829 62.103 61.300 -0.044 0.000 1.365 72 I CB -0.165 37.801 38.000 -0.058 0.000 1.064 72 I HN -0.015 nan 8.210 nan 0.000 0.410 73 R N 0.901 121.377 120.500 -0.041 0.000 2.159 73 R HA -0.112 4.229 4.340 0.001 0.000 0.237 73 R C 1.957 178.240 176.300 -0.028 0.000 1.131 73 R CA 1.441 57.519 56.100 -0.036 0.000 0.982 73 R CB -0.666 29.614 30.300 -0.033 0.000 0.868 73 R HN 0.393 nan 8.270 nan 0.000 0.453 74 A N 0.448 123.253 122.820 -0.026 0.000 2.147 74 A HA -0.014 4.307 4.320 0.001 0.000 0.211 74 A C 0.704 178.277 177.584 -0.019 0.000 1.160 74 A CA -0.274 51.750 52.037 -0.021 0.000 0.781 74 A CB 0.042 19.029 19.000 -0.021 0.000 0.842 74 A HN 0.131 nan 8.150 nan 0.000 0.475 75 D N 0.431 120.819 120.400 -0.020 0.000 2.458 75 D HA 0.152 4.793 4.640 0.001 0.000 0.243 75 D C 1.240 177.532 176.300 -0.013 0.000 1.146 75 D CA 0.690 54.681 54.000 -0.015 0.000 0.877 75 D CB 1.166 41.957 40.800 -0.015 0.000 1.176 75 D HN 0.101 nan 8.370 nan 0.000 0.461 76 G N 2.694 111.488 108.800 -0.010 0.000 2.708 76 G HA2 0.001 3.962 3.960 0.001 0.000 0.210 76 G HA3 0.001 3.962 3.960 0.001 0.000 0.210 76 G C 0.915 175.811 174.900 -0.008 0.000 1.141 76 G CA 0.829 45.923 45.100 -0.009 0.000 0.788 76 G HN 0.556 nan 8.290 nan 0.000 0.531 77 A N -0.409 122.407 122.820 -0.007 0.000 1.975 77 A HA 0.444 4.765 4.320 0.001 0.000 0.197 77 A C 2.010 179.589 177.584 -0.007 0.000 1.537 77 A CA 0.245 52.279 52.037 -0.005 0.000 0.972 77 A CB 0.124 19.124 19.000 -0.000 0.000 1.019 77 A HN 0.230 nan 8.150 nan 0.000 0.488 78 M N 0.487 120.082 119.600 -0.008 0.000 2.558 78 M HA -0.007 4.474 4.480 0.001 0.000 0.255 78 M C 1.871 178.155 176.300 -0.027 0.000 1.113 78 M CA 0.520 55.812 55.300 -0.013 0.000 1.097 78 M CB -0.105 32.488 32.600 -0.013 0.000 1.426 78 M HN 0.392 nan 8.290 nan 0.000 0.488 79 S N 1.447 117.131 115.700 -0.026 0.000 2.406 79 S HA -0.279 4.191 4.470 0.001 0.000 0.242 79 S C 1.896 176.470 174.600 -0.043 0.000 1.079 79 S CA 1.997 60.178 58.200 -0.032 0.000 1.133 79 S CB -0.413 62.772 63.200 -0.024 0.000 1.005 79 S HN 0.675 nan 8.310 nan 0.000 0.443 80 A N 0.428 123.224 122.820 -0.041 0.000 2.235 80 A HA 0.288 4.609 4.320 0.001 0.000 0.208 80 A C 0.730 178.265 177.584 -0.082 0.000 1.172 80 A CA 0.121 52.127 52.037 -0.051 0.000 0.786 80 A CB -0.384 18.596 19.000 -0.034 0.000 0.804 80 A HN 0.441 nan 8.150 nan 0.000 0.479 81 L N 1.013 122.181 121.223 -0.091 0.000 2.499 81 L HA 0.106 4.446 4.340 0.001 0.000 0.273 81 L C -2.279 174.445 176.870 -0.243 0.000 1.195 81 L CA -1.393 53.362 54.840 -0.142 0.000 0.882 81 L CB 0.604 42.596 42.059 -0.112 0.000 1.133 81 L HN 0.090 nan 8.230 nan 0.000 0.483 82 P HA 0.108 nan 4.420 nan 0.000 0.276 82 P C -1.042 175.835 177.300 -0.705 0.000 1.235 82 P CA -0.105 62.595 63.100 -0.668 0.000 0.772 82 P CB 1.008 31.991 31.700 -1.196 0.000 0.871 83 V N 5.264 124.922 119.914 -0.428 0.000 2.380 83 V HA 0.213 4.333 4.120 0.001 0.000 0.286 83 V C -0.329 175.702 176.094 -0.106 0.000 1.015 83 V CA -0.664 61.498 62.300 -0.229 0.000 0.834 83 V CB 1.502 33.253 31.823 -0.119 0.000 1.009 83 V HN 0.358 nan 8.190 nan 0.000 0.428 84 L N 6.667 127.904 121.223 0.022 0.000 2.265 84 L HA 0.574 4.915 4.340 0.001 0.000 0.288 84 L C -0.060 176.863 176.870 0.087 0.000 1.058 84 L CA 0.260 55.160 54.840 0.099 0.000 0.809 84 L CB 1.070 43.264 42.059 0.224 0.000 1.179 84 L HN 0.478 nan 8.230 nan 0.000 0.429 85 M N 5.258 124.922 119.600 0.107 0.000 2.277 85 M HA 0.382 4.863 4.480 0.001 0.000 0.350 85 M C -0.753 175.635 176.300 0.147 0.000 1.180 85 M CA -0.443 54.961 55.300 0.172 0.000 1.103 85 M CB 1.558 34.324 32.600 0.276 0.000 1.577 85 M HN 0.274 nan 8.290 nan 0.000 0.459 86 V N 3.125 123.144 119.914 0.175 0.000 2.378 86 V HA 0.456 4.577 4.120 0.001 0.000 0.288 86 V C 0.005 176.228 176.094 0.215 0.000 1.016 86 V CA -0.549 61.840 62.300 0.148 0.000 0.840 86 V CB 1.688 33.603 31.823 0.155 0.000 0.994 86 V HN 0.902 nan 8.190 nan 0.000 0.431 87 T N 3.422 118.073 114.554 0.163 0.000 2.888 87 T HA 0.682 5.033 4.350 0.001 0.000 0.284 87 T C 0.241 174.999 174.700 0.097 0.000 1.017 87 T CA -0.385 61.776 62.100 0.102 0.000 1.022 87 T CB 1.825 70.677 68.868 -0.026 0.000 1.013 87 T HN 0.864 nan 8.240 nan 0.000 0.465 88 A N 2.396 125.258 122.820 0.070 0.000 2.451 88 A HA 0.334 4.654 4.320 0.001 0.000 0.266 88 A C 0.729 178.335 177.584 0.036 0.000 1.119 88 A CA -0.332 51.743 52.037 0.064 0.000 0.786 88 A CB -0.179 18.855 19.000 0.057 0.000 1.061 88 A HN 0.762 nan 8.150 nan 0.000 0.503 89 E N 0.594 120.825 120.200 0.051 0.000 3.556 89 E HA 0.012 4.363 4.350 0.001 0.000 0.291 89 E C -0.108 176.502 176.600 0.017 0.000 0.761 89 E CA 1.622 58.047 56.400 0.042 0.000 1.045 89 E CB -0.494 29.228 29.700 0.036 0.000 0.825 89 E HN 1.362 nan 8.360 nan 0.000 0.541 90 A N 4.861 127.692 122.820 0.019 0.000 2.590 90 A HA 0.249 4.569 4.320 0.001 0.000 0.309 90 A C -0.344 177.230 177.584 -0.016 0.000 1.039 90 A CA -0.459 51.569 52.037 -0.014 0.000 0.824 90 A CB 0.806 19.772 19.000 -0.056 0.000 1.247 90 A HN 0.403 nan 8.150 nan 0.000 0.394 91 K N 1.877 122.264 120.400 -0.022 0.000 3.001 91 K HA 0.208 4.529 4.320 0.001 0.000 0.257 91 K C 0.444 176.990 176.600 -0.091 0.000 1.290 91 K CA 0.025 56.291 56.287 -0.035 0.000 1.252 91 K CB -0.320 32.173 32.500 -0.013 0.000 1.656 91 K HN 0.647 nan 8.250 nan 0.000 0.351 92 K N 0.409 120.726 120.400 -0.139 0.000 2.332 92 K HA -0.015 4.306 4.320 0.001 0.000 0.246 92 K C 0.989 177.469 176.600 -0.199 0.000 1.066 92 K CA 0.195 56.377 56.287 -0.175 0.000 0.898 92 K CB 0.489 32.850 32.500 -0.232 0.000 1.192 92 K HN 0.418 nan 8.250 nan 0.000 0.509 93 E N -0.460 119.625 120.200 -0.193 0.000 2.476 93 E HA 0.005 4.356 4.350 0.001 0.000 0.199 93 E C 0.674 177.139 176.600 -0.225 0.000 1.021 93 E CA 0.065 56.365 56.400 -0.166 0.000 0.907 93 E CB 0.223 29.860 29.700 -0.104 0.000 0.974 93 E HN 0.346 nan 8.360 nan 0.000 0.489 94 N N 1.475 119.953 118.700 -0.370 0.000 2.300 94 N HA 0.018 4.759 4.740 0.001 0.000 0.179 94 N C 1.839 176.981 175.510 -0.613 0.000 1.016 94 N CA 0.757 53.409 53.050 -0.663 0.000 0.876 94 N CB -0.003 37.770 38.487 -1.190 0.000 0.979 94 N HN 0.281 nan 8.380 nan 0.000 0.432 95 I N 0.361 120.632 120.570 -0.497 0.000 2.226 95 I HA -0.238 3.932 4.170 0.001 0.000 0.245 95 I C 1.581 177.510 176.117 -0.314 0.000 1.100 95 I CA 0.843 61.844 61.300 -0.498 0.000 1.374 95 I CB -0.192 37.410 38.000 -0.664 0.000 1.057 95 I HN -0.013 nan 8.210 nan 0.000 0.413 96 I N 1.088 121.516 120.570 -0.237 0.000 2.226 96 I HA -0.235 3.936 4.170 0.001 0.000 0.245 96 I C 2.676 178.753 176.117 -0.067 0.000 1.100 96 I CA 1.652 62.871 61.300 -0.135 0.000 1.374 96 I CB -0.740 37.197 38.000 -0.105 0.000 1.057 96 I HN 0.137 nan 8.210 nan 0.000 0.413 97 A N 0.190 122.985 122.820 -0.042 0.000 1.855 97 A HA -0.091 4.230 4.320 0.001 0.000 0.215 97 A C 2.543 180.216 177.584 0.147 0.000 1.191 97 A CA 1.787 53.876 52.037 0.087 0.000 0.613 97 A CB -1.246 17.885 19.000 0.219 0.000 0.829 97 A HN 0.378 nan 8.150 nan 0.000 0.442 98 A N -0.020 122.911 122.820 0.185 0.000 1.892 98 A HA 0.021 4.341 4.320 0.001 0.000 0.218 98 A C 2.514 180.155 177.584 0.094 0.000 1.188 98 A CA 2.639 54.821 52.037 0.241 0.000 0.631 98 A CB -1.124 18.012 19.000 0.227 0.000 0.822 98 A HN 1.160 nan 8.150 nan 0.000 0.447 99 A N -1.436 121.393 122.820 0.015 0.000 1.930 99 A HA -0.172 4.149 4.320 0.001 0.000 0.217 99 A C 2.159 179.745 177.584 0.004 0.000 1.175 99 A CA 1.710 53.745 52.037 -0.004 0.000 0.627 99 A CB -0.486 18.485 19.000 -0.048 0.000 0.815 99 A HN 0.656 nan 8.150 nan 0.000 0.443 100 Q N -0.931 118.873 119.800 0.008 0.000 2.230 100 Q HA 0.019 4.359 4.340 0.001 0.000 0.202 100 Q C 1.846 177.856 176.000 0.017 0.000 0.963 100 Q CA 1.011 56.819 55.803 0.009 0.000 0.866 100 Q CB -0.196 28.549 28.738 0.011 0.000 0.931 100 Q HN 0.627 nan 8.270 nan 0.000 0.452 101 A N -0.691 122.150 122.820 0.035 0.000 2.251 101 A HA 0.320 4.641 4.320 0.001 0.000 0.209 101 A C 1.156 178.747 177.584 0.013 0.000 1.187 101 A CA 0.712 52.765 52.037 0.027 0.000 0.823 101 A CB -0.057 18.969 19.000 0.042 0.000 0.846 101 A HN 0.478 nan 8.150 nan 0.000 0.486 102 G N -1.526 107.281 108.800 0.012 0.000 2.164 102 G HA2 0.181 4.142 3.960 0.001 0.000 0.212 102 G HA3 0.181 4.142 3.960 0.001 0.000 0.212 102 G C 0.220 175.117 174.900 -0.005 0.000 1.031 102 G CA 0.107 45.206 45.100 -0.002 0.000 0.730 102 G HN 1.476 nan 8.290 nan 0.000 0.501 103 A N 0.088 122.920 122.820 0.019 0.000 2.401 103 A HA 0.779 5.100 4.320 0.001 0.000 0.259 103 A C 1.583 179.170 177.584 0.004 0.000 1.103 103 A CA 0.997 53.048 52.037 0.023 0.000 0.789 103 A CB 0.555 19.605 19.000 0.084 0.000 1.035 103 A HN 0.953 nan 8.150 nan 0.000 0.491 104 S N 1.372 117.048 115.700 -0.040 0.000 2.356 104 S HA 0.156 4.626 4.470 0.001 0.000 0.223 104 S C 1.083 175.682 174.600 -0.003 0.000 1.032 104 S CA 1.399 59.563 58.200 -0.059 0.000 1.005 104 S CB -0.130 62.972 63.200 -0.163 0.000 0.867 104 S HN 1.331 nan 8.310 nan 0.000 0.449 105 G N -0.609 108.209 108.800 0.029 0.000 2.645 105 G HA2 0.597 4.558 3.960 0.001 0.000 0.292 105 G HA3 0.597 4.558 3.960 0.001 0.000 0.292 105 G C -1.880 173.106 174.900 0.144 0.000 1.415 105 G CA -0.771 44.375 45.100 0.077 0.000 0.785 105 G HN 0.287 nan 8.290 nan 0.000 0.483 106 Y N -1.773 118.501 120.300 -0.044 0.000 2.562 106 Y HA 0.829 5.379 4.550 0.001 0.000 0.345 106 Y C -1.548 174.295 175.900 -0.095 0.000 1.045 106 Y CA -1.871 56.198 58.100 -0.051 0.000 1.028 106 Y CB 1.905 40.336 38.460 -0.049 0.000 1.297 106 Y HN 0.855 nan 8.280 nan 0.000 0.463 107 V N 3.939 123.650 119.914 -0.338 0.000 2.808 107 V HA 0.659 4.780 4.120 0.001 0.000 0.308 107 V C -1.525 174.455 176.094 -0.189 0.000 1.099 107 V CA -0.764 61.252 62.300 -0.474 0.000 0.920 107 V CB 2.094 33.537 31.823 -0.633 0.000 1.014 107 V HN 0.897 nan 8.190 nan 0.000 0.425 108 V N 7.122 126.979 119.914 -0.095 0.000 2.567 108 V HA 0.487 4.608 4.120 0.001 0.000 0.289 108 V C 0.165 176.399 176.094 0.234 0.000 1.049 108 V CA -0.433 61.919 62.300 0.087 0.000 0.969 108 V CB 1.819 33.694 31.823 0.087 0.000 0.995 108 V HN 0.967 nan 8.190 nan 0.000 0.471 109 K N 6.154 126.708 120.400 0.257 0.000 2.156 109 K HA 0.709 5.030 4.320 0.001 0.000 0.254 109 K C -2.752 173.912 176.600 0.106 0.000 0.950 109 K CA -1.736 54.721 56.287 0.283 0.000 0.849 109 K CB 1.634 34.296 32.500 0.271 0.000 1.100 109 K HN 0.405 nan 8.250 nan 0.000 0.434 110 P HA 0.202 nan 4.420 nan 0.000 0.276 110 P C -1.125 176.157 177.300 -0.031 0.000 1.244 110 P CA -0.409 62.627 63.100 -0.108 0.000 0.801 110 P CB 0.360 31.970 31.700 -0.150 0.000 1.006 111 F N -1.693 118.245 119.950 -0.020 0.000 2.631 111 F HA 0.763 5.290 4.527 0.001 0.000 0.328 111 F C 0.285 176.069 175.800 -0.027 0.000 1.067 111 F CA -1.031 56.951 58.000 -0.030 0.000 0.969 111 F CB 0.597 39.570 39.000 -0.045 0.000 1.332 111 F HN 0.375 nan 8.300 nan 0.000 0.490 112 T N -2.369 112.267 114.554 0.137 0.000 2.922 112 T HA 0.646 4.996 4.350 0.001 0.000 0.281 112 T C 0.868 175.646 174.700 0.130 0.000 1.005 112 T CA -0.288 61.843 62.100 0.053 0.000 0.982 112 T CB 1.351 70.237 68.868 0.031 0.000 1.158 112 T HN 0.983 nan 8.240 nan 0.000 0.566 113 A N -0.059 122.803 122.820 0.070 0.000 2.067 113 A HA 0.301 4.622 4.320 0.001 0.000 0.219 113 A C 2.404 180.032 177.584 0.073 0.000 1.158 113 A CA 1.501 53.585 52.037 0.078 0.000 0.661 113 A CB -1.398 17.629 19.000 0.044 0.000 0.801 113 A HN 1.127 nan 8.150 nan 0.000 0.452 114 A N -1.172 121.684 122.820 0.060 0.000 1.874 114 A HA 0.012 4.333 4.320 0.001 0.000 0.214 114 A C 2.259 179.869 177.584 0.043 0.000 1.189 114 A CA 1.955 54.020 52.037 0.047 0.000 0.615 114 A CB -1.015 18.005 19.000 0.034 0.000 0.830 114 A HN 0.366 nan 8.150 nan 0.000 0.443 115 T N 0.177 114.765 114.554 0.057 0.000 2.821 115 T HA -0.093 4.258 4.350 0.001 0.000 0.267 115 T C 1.797 176.488 174.700 -0.014 0.000 1.046 115 T CA 1.469 63.587 62.100 0.030 0.000 1.139 115 T CB -0.260 68.651 68.868 0.071 0.000 0.871 115 T HN 0.262 nan 8.240 nan 0.000 0.454 116 L N 1.339 122.583 121.223 0.035 0.000 2.072 116 L HA 0.098 4.438 4.340 0.001 0.000 0.205 116 L C 2.399 179.234 176.870 -0.058 0.000 1.079 116 L CA 1.766 56.572 54.840 -0.057 0.000 0.752 116 L CB -0.565 41.530 42.059 0.060 0.000 0.906 116 L HN 0.234 nan 8.230 nan 0.000 0.436 117 E N -0.744 119.466 120.200 0.017 0.000 2.150 117 E HA -0.277 4.074 4.350 0.001 0.000 0.193 117 E C 2.040 178.664 176.600 0.041 0.000 0.985 117 E CA 1.153 57.589 56.400 0.060 0.000 0.814 117 E CB -0.057 29.698 29.700 0.092 0.000 0.752 117 E HN 0.664 nan 8.360 nan 0.000 0.466 118 E N 0.228 120.434 120.200 0.009 0.000 2.051 118 E HA -0.210 4.141 4.350 0.001 0.000 0.192 118 E C 1.908 178.490 176.600 -0.030 0.000 0.991 118 E CA 1.016 57.416 56.400 0.000 0.000 0.799 118 E CB 0.173 29.865 29.700 -0.014 0.000 0.748 118 E HN 0.046 nan 8.360 nan 0.000 0.449 119 K N 0.579 120.927 120.400 -0.086 0.000 2.026 119 K HA -0.119 4.202 4.320 0.001 0.000 0.208 119 K C 2.360 178.886 176.600 -0.124 0.000 1.048 119 K CA 0.862 57.075 56.287 -0.123 0.000 0.929 119 K CB -0.595 31.785 32.500 -0.200 0.000 0.713 119 K HN 0.285 nan 8.250 nan 0.000 0.439 120 L N 1.427 122.543 121.223 -0.178 0.000 2.042 120 L HA -0.225 4.115 4.340 0.001 0.000 0.210 120 L C 2.087 178.787 176.870 -0.284 0.000 1.076 120 L CA 1.118 55.733 54.840 -0.375 0.000 0.749 120 L CB -0.606 41.212 42.059 -0.403 0.000 0.893 120 L HN 0.197 nan 8.230 nan 0.000 0.432 121 N N 0.429 119.157 118.700 0.047 0.000 2.120 121 N HA -0.151 4.590 4.740 0.001 0.000 0.188 121 N C 1.774 177.371 175.510 0.146 0.000 1.024 121 N CA 1.195 54.381 53.050 0.227 0.000 0.852 121 N CB -0.119 38.482 38.487 0.189 0.000 1.003 121 N HN 0.324 nan 8.380 nan 0.000 0.424 122 K N 0.543 120.975 120.400 0.053 0.000 2.063 122 K HA -0.027 4.294 4.320 0.001 0.000 0.208 122 K C 2.061 178.687 176.600 0.043 0.000 1.048 122 K CA 0.860 57.173 56.287 0.044 0.000 0.928 122 K CB -0.127 32.380 32.500 0.012 0.000 0.713 122 K HN 0.194 nan 8.250 nan 0.000 0.442 123 I N 0.110 120.673 120.570 -0.012 0.000 2.252 123 I HA -0.236 3.935 4.170 0.001 0.000 0.245 123 I C 1.888 178.044 176.117 0.066 0.000 1.102 123 I CA 1.030 62.316 61.300 -0.023 0.000 1.385 123 I CB -0.234 37.726 38.000 -0.066 0.000 1.064 123 I HN 0.012 nan 8.210 nan 0.000 0.414 124 F N 1.360 121.396 119.950 0.143 0.000 2.216 124 F HA -0.181 4.347 4.527 0.002 0.000 0.300 124 F C 2.583 178.431 175.800 0.080 0.000 1.085 124 F CA 1.076 59.152 58.000 0.127 0.000 1.326 124 F CB -0.689 38.395 39.000 0.139 0.000 1.027 124 F HN 0.091 nan 8.300 nan 0.000 0.497 125 E N 0.635 120.986 120.200 0.251 0.000 2.028 125 E HA -0.198 4.153 4.350 0.001 0.000 0.191 125 E C 2.011 178.675 176.600 0.107 0.000 0.988 125 E CA 1.289 57.779 56.400 0.151 0.000 0.799 125 E CB -0.664 29.103 29.700 0.112 0.000 0.755 125 E HN 0.498 nan 8.360 nan 0.000 0.447 126 K N 0.884 121.336 120.400 0.087 0.000 2.585 126 K HA -0.029 4.292 4.320 0.001 0.000 0.194 126 K C 1.504 178.136 176.600 0.053 0.000 1.037 126 K CA 0.517 56.838 56.287 0.055 0.000 0.964 126 K CB -0.054 32.467 32.500 0.035 0.000 0.787 126 K HN 0.039 nan 8.250 nan 0.000 0.488 127 L N -1.071 120.201 121.223 0.082 0.000 2.578 127 L HA 0.394 4.735 4.340 0.001 0.000 0.193 127 L C 1.666 178.575 176.870 0.065 0.000 1.422 127 L CA 0.042 54.925 54.840 0.072 0.000 2.947 127 L CB -0.311 41.816 42.059 0.114 0.000 2.780 127 L HN 0.292 nan 8.230 nan 0.000 1.031 128 G N -1.336 107.509 108.800 0.076 0.000 2.736 128 G HA2 0.220 4.181 3.960 0.001 0.000 0.152 128 G HA3 0.220 4.181 3.960 0.001 0.000 0.152 128 G C -0.340 174.590 174.900 0.052 0.000 1.537 128 G CA -0.066 45.065 45.100 0.052 0.000 0.861 128 G HN 0.066 nan 8.290 nan 0.000 0.736 129 M N 0.000 119.623 119.600 0.039 0.000 2.572 129 M HA 0.000 4.481 4.480 0.001 0.000 0.227 129 M CA 0.000 55.309 55.300 0.014 0.000 0.988 129 M CB 0.000 32.603 32.600 0.005 0.000 1.302 129 M HN 0.000 nan 8.290 nan 0.000 0.411