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 1c4w_1_A DATA FIRST_RESID 2 DATA SEQUENCE ADKELKFLVV DDFSTMRRIV RNLLKELGFN NVEEAEDGVD ALNKLQAGGY DATA SEQUENCE GFVISXWNMP NMDGLELLKT IRADGAMSAL PVLMVTAEAK KENIIAAAQA DATA SEQUENCE GASGYVVKPF TAATLEEKLN KIFEKLGM 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.485 177.584 -0.164 0.000 1.274 2 A CA 0.000 51.807 52.037 -0.383 0.000 0.836 2 A CB 0.000 18.379 19.000 -1.035 0.000 0.831 3 D N 0.541 120.850 120.400 -0.152 0.000 2.339 3 D HA 0.386 5.026 4.640 0.001 0.000 0.241 3 D C 0.787 177.198 176.300 0.184 0.000 1.183 3 D CA -0.221 53.777 54.000 -0.004 0.000 0.859 3 D CB 0.943 41.733 40.800 -0.018 0.000 1.067 3 D HN 0.320 nan 8.370 nan 0.000 0.484 4 K N 2.657 123.106 120.400 0.081 0.000 2.442 4 K HA -0.062 4.259 4.320 0.001 0.000 0.198 4 K C 0.747 177.493 176.600 0.242 0.000 1.044 4 K CA 0.658 56.954 56.287 0.014 0.000 0.948 4 K CB 0.244 32.614 32.500 -0.217 0.000 0.762 4 K HN 0.514 nan 8.250 nan 0.000 0.472 5 E N 0.408 120.722 120.200 0.190 0.000 2.474 5 E HA 0.017 4.368 4.350 0.001 0.000 0.195 5 E C 0.211 176.929 176.600 0.196 0.000 1.039 5 E CA -0.364 56.139 56.400 0.172 0.000 0.881 5 E CB -0.258 29.490 29.700 0.080 0.000 0.970 5 E HN 0.083 nan 8.360 nan 0.000 0.486 6 L N 2.170 123.537 121.223 0.240 0.000 2.615 6 L HA -0.090 4.251 4.340 0.001 0.000 0.284 6 L C 0.401 177.365 176.870 0.157 0.000 1.237 6 L CA 0.748 55.658 54.840 0.118 0.000 0.905 6 L CB 0.308 42.395 42.059 0.047 0.000 1.149 6 L HN -0.183 nan 8.230 nan 0.000 0.499 7 K N 5.007 125.444 120.400 0.062 0.000 2.285 7 K HA 0.278 4.598 4.320 0.001 0.000 0.286 7 K C -1.074 175.651 176.600 0.207 0.000 1.072 7 K CA -0.415 55.951 56.287 0.132 0.000 0.913 7 K CB 0.310 32.779 32.500 -0.052 0.000 1.067 7 K HN 0.434 nan 8.250 nan 0.000 0.479 8 F N 3.615 123.711 119.950 0.242 0.000 2.399 8 F HA 0.395 4.922 4.527 0.001 0.000 0.328 8 F C -0.138 175.841 175.800 0.299 0.000 1.084 8 F CA -0.937 57.216 58.000 0.254 0.000 1.053 8 F CB 1.175 40.239 39.000 0.107 0.000 1.209 8 F HN 0.334 nan 8.300 nan 0.000 0.502 9 L N 3.076 124.507 121.223 0.347 0.000 2.372 9 L HA 0.633 4.974 4.340 0.001 0.000 0.274 9 L C -1.365 175.595 176.870 0.149 0.000 0.988 9 L CA -0.560 54.342 54.840 0.103 0.000 0.833 9 L CB 1.463 43.316 42.059 -0.343 0.000 1.236 9 L HN 0.313 nan 8.230 nan 0.000 0.410 10 V N 6.114 126.112 119.914 0.140 0.000 2.350 10 V HA 0.479 4.600 4.120 0.001 0.000 0.276 10 V C -0.352 175.788 176.094 0.077 0.000 1.028 10 V CA -0.575 61.801 62.300 0.126 0.000 0.860 10 V CB 1.553 33.450 31.823 0.123 0.000 0.990 10 V HN 0.518 nan 8.190 nan 0.000 0.453 11 V N 4.288 124.245 119.914 0.070 0.000 2.384 11 V HA 0.693 4.814 4.120 0.001 0.000 0.287 11 V C -0.477 175.655 176.094 0.064 0.000 1.020 11 V CA -0.315 62.011 62.300 0.044 0.000 0.850 11 V CB 1.559 33.390 31.823 0.013 0.000 0.987 11 V HN 0.918 nan 8.190 nan 0.000 0.436 12 D N 2.487 122.923 120.400 0.060 0.000 2.706 12 D HA 0.129 4.770 4.640 0.001 0.000 0.227 12 D C -0.146 176.188 176.300 0.057 0.000 1.233 12 D CA -0.308 53.745 54.000 0.088 0.000 0.768 12 D CB 2.528 43.408 40.800 0.133 0.000 1.490 12 D HN 0.603 nan 8.370 nan 0.000 0.458 13 D N 1.003 121.422 120.400 0.031 0.000 2.355 13 D HA -0.026 4.615 4.640 0.001 0.000 0.218 13 D C 0.486 176.678 176.300 -0.181 0.000 1.004 13 D CA 0.145 54.088 54.000 -0.094 0.000 0.880 13 D CB -0.085 40.614 40.800 -0.168 0.000 0.911 13 D HN 0.126 nan 8.370 nan 0.000 0.528 14 F N 2.144 122.098 119.950 0.008 0.000 2.371 14 F HA 0.123 4.651 4.527 0.001 0.000 0.363 14 F C 1.936 177.738 175.800 0.002 0.000 1.122 14 F CA -0.680 57.322 58.000 0.004 0.000 1.129 14 F CB 1.628 40.628 39.000 0.001 0.000 1.173 14 F HN -0.161 nan 8.300 nan 0.000 0.489 15 S N 0.189 115.978 115.700 0.149 0.000 2.383 15 S HA -0.203 4.267 4.470 0.001 0.000 0.229 15 S C 1.921 176.584 174.600 0.105 0.000 1.030 15 S CA 1.789 60.048 58.200 0.098 0.000 1.002 15 S CB -0.642 62.593 63.200 0.058 0.000 0.829 15 S HN 0.660 nan 8.310 nan 0.000 0.467 16 T N 2.046 116.684 114.554 0.140 0.000 2.720 16 T HA -0.042 4.309 4.350 0.001 0.000 0.268 16 T C 1.703 176.424 174.700 0.035 0.000 1.037 16 T CA 1.739 63.880 62.100 0.069 0.000 1.144 16 T CB -0.439 68.456 68.868 0.044 0.000 0.864 16 T HN 0.400 nan 8.240 nan 0.000 0.444 17 M N 1.149 120.786 119.600 0.063 0.000 2.132 17 M HA 0.028 4.509 4.480 0.001 0.000 0.263 17 M C 2.113 178.431 176.300 0.029 0.000 1.065 17 M CA 1.456 56.765 55.300 0.016 0.000 1.122 17 M CB -0.273 32.347 32.600 0.033 0.000 1.365 17 M HN 0.002 nan 8.290 nan 0.000 0.411 18 R N -0.936 119.604 120.500 0.067 0.000 2.081 18 R HA -0.157 4.183 4.340 0.001 0.000 0.235 18 R C 2.359 178.681 176.300 0.036 0.000 1.131 18 R CA 1.660 57.796 56.100 0.059 0.000 0.960 18 R CB -0.541 29.799 30.300 0.067 0.000 0.856 18 R HN 0.284 nan 8.270 nan 0.000 0.436 19 R N 1.334 121.850 120.500 0.028 0.000 2.083 19 R HA -0.100 4.241 4.340 0.001 0.000 0.237 19 R C 2.106 178.400 176.300 -0.009 0.000 1.137 19 R CA 1.505 57.613 56.100 0.013 0.000 0.951 19 R CB -0.615 29.693 30.300 0.014 0.000 0.851 19 R HN 0.178 nan 8.270 nan 0.000 0.434 20 I N -0.441 120.109 120.570 -0.034 0.000 2.118 20 I HA -0.340 3.830 4.170 0.001 0.000 0.241 20 I C 2.148 178.226 176.117 -0.065 0.000 1.070 20 I CA 1.618 62.872 61.300 -0.077 0.000 1.327 20 I CB -0.433 37.478 38.000 -0.148 0.000 1.034 20 I HN 0.030 nan 8.210 nan 0.000 0.405 21 V N 0.885 120.777 119.914 -0.036 0.000 2.332 21 V HA -0.316 3.805 4.120 0.001 0.000 0.248 21 V C 2.646 178.742 176.094 0.003 0.000 1.055 21 V CA 2.210 64.523 62.300 0.023 0.000 1.038 21 V CB -0.872 31.006 31.823 0.091 0.000 0.651 21 V HN 0.452 nan 8.190 nan 0.000 0.450 22 R N 0.260 120.761 120.500 0.003 0.000 2.081 22 R HA -0.180 4.160 4.340 0.001 0.000 0.235 22 R C 2.175 178.470 176.300 -0.009 0.000 1.131 22 R CA 2.013 58.112 56.100 -0.002 0.000 0.960 22 R CB -0.378 29.936 30.300 0.022 0.000 0.856 22 R HN 0.572 nan 8.270 nan 0.000 0.436 23 N N 0.545 119.240 118.700 -0.008 0.000 2.188 23 N HA -0.126 4.615 4.740 0.001 0.000 0.184 23 N C 1.982 177.487 175.510 -0.008 0.000 1.018 23 N CA 1.261 54.306 53.050 -0.009 0.000 0.858 23 N CB -0.045 38.433 38.487 -0.016 0.000 0.989 23 N HN 0.253 nan 8.380 nan 0.000 0.426 24 L N 1.044 122.264 121.223 -0.005 0.000 2.046 24 L HA -0.132 4.209 4.340 0.001 0.000 0.208 24 L C 2.388 179.271 176.870 0.021 0.000 1.077 24 L CA 0.779 55.632 54.840 0.021 0.000 0.747 24 L CB -0.416 41.684 42.059 0.067 0.000 0.896 24 L HN 0.134 nan 8.230 nan 0.000 0.432 25 L N -0.147 121.064 121.223 -0.021 0.000 2.017 25 L HA -0.248 4.093 4.340 0.001 0.000 0.208 25 L C 2.758 179.652 176.870 0.040 0.000 1.073 25 L CA 1.394 56.211 54.840 -0.039 0.000 0.745 25 L CB -0.443 41.470 42.059 -0.243 0.000 0.894 25 L HN 0.259 nan 8.230 nan 0.000 0.432 26 K N 0.448 120.853 120.400 0.008 0.000 2.032 26 K HA -0.294 4.027 4.320 0.001 0.000 0.209 26 K C 2.035 178.628 176.600 -0.011 0.000 1.048 26 K CA 2.024 58.314 56.287 0.005 0.000 0.927 26 K CB -0.092 32.410 32.500 0.003 0.000 0.712 26 K HN 0.280 nan 8.250 nan 0.000 0.441 27 E N 0.499 120.697 120.200 -0.003 0.000 2.130 27 E HA -0.200 4.151 4.350 0.001 0.000 0.196 27 E C 1.669 178.260 176.600 -0.015 0.000 0.998 27 E CA 1.273 57.670 56.400 -0.006 0.000 0.806 27 E CB -0.045 29.658 29.700 0.005 0.000 0.738 27 E HN 0.393 nan 8.360 nan 0.000 0.459 28 L N -0.783 120.440 121.223 0.001 0.000 2.591 28 L HA 0.208 4.549 4.340 0.001 0.000 0.228 28 L C 1.350 178.086 176.870 -0.224 0.000 1.133 28 L CA 0.396 55.221 54.840 -0.025 0.000 0.880 28 L CB 0.208 42.345 42.059 0.130 0.000 1.033 28 L HN 0.448 nan 8.230 nan 0.000 0.450 29 G N -0.192 108.485 108.800 -0.205 0.000 2.130 29 G HA2 -0.273 3.688 3.960 0.001 0.000 0.216 29 G HA3 -0.273 3.688 3.960 0.001 0.000 0.216 29 G C -0.144 174.513 174.900 -0.406 0.000 0.999 29 G CA -0.604 44.324 45.100 -0.286 0.000 0.686 29 G HN 0.155 nan 8.290 nan 0.000 0.515 30 F N 1.626 121.553 119.950 -0.038 0.000 2.303 30 F HA 0.434 4.962 4.527 0.001 0.000 0.368 30 F C 1.215 176.996 175.800 -0.030 0.000 1.105 30 F CA -1.141 56.842 58.000 -0.027 0.000 1.153 30 F CB 0.828 39.710 39.000 -0.197 0.000 1.362 30 F HN -0.004 nan 8.300 nan 0.000 0.511 31 N N 1.135 119.926 118.700 0.152 0.000 2.373 31 N HA -0.076 4.664 4.740 0.001 0.000 0.181 31 N C 0.238 175.832 175.510 0.140 0.000 1.082 31 N CA 0.217 53.331 53.050 0.106 0.000 0.885 31 N CB 0.141 38.662 38.487 0.057 0.000 0.977 31 N HN 0.305 nan 8.380 nan 0.000 0.462 32 N N 1.593 120.421 118.700 0.212 0.000 2.555 32 N HA 0.122 4.862 4.740 0.001 0.000 0.244 32 N C -1.372 174.300 175.510 0.269 0.000 1.114 32 N CA 0.106 53.278 53.050 0.204 0.000 0.963 32 N CB 0.159 38.764 38.487 0.197 0.000 1.276 32 N HN -0.227 nan 8.380 nan 0.000 0.510 33 V N 2.320 122.359 119.914 0.207 0.000 2.709 33 V HA 0.504 4.624 4.120 0.001 0.000 0.308 33 V C -0.318 175.902 176.094 0.209 0.000 1.062 33 V CA -0.880 61.562 62.300 0.237 0.000 0.901 33 V CB 2.244 34.157 31.823 0.149 0.000 1.003 33 V HN 0.387 nan 8.190 nan 0.000 0.425 34 E N 2.066 122.429 120.200 0.271 0.000 2.359 34 E HA 0.657 5.008 4.350 0.001 0.000 0.266 34 E C -1.144 175.556 176.600 0.167 0.000 0.920 34 E CA -0.760 55.777 56.400 0.229 0.000 0.788 34 E CB 2.978 32.877 29.700 0.333 0.000 1.279 34 E HN 0.741 nan 8.360 nan 0.000 0.438 35 E N 0.024 120.292 120.200 0.113 0.000 2.256 35 E HA 0.746 5.097 4.350 0.001 0.000 0.267 35 E C -1.192 175.432 176.600 0.039 0.000 0.892 35 E CA -1.032 55.411 56.400 0.072 0.000 0.775 35 E CB 2.333 32.071 29.700 0.064 0.000 1.207 35 E HN 0.460 nan 8.360 nan 0.000 0.420 36 A N 1.323 124.154 122.820 0.018 0.000 2.449 36 A HA 0.302 4.622 4.320 0.001 0.000 0.302 36 A C 0.177 177.761 177.584 0.001 0.000 1.048 36 A CA -0.677 51.357 52.037 -0.005 0.000 0.708 36 A CB 1.030 20.005 19.000 -0.041 0.000 1.274 36 A HN 0.863 nan 8.150 nan 0.000 0.410 37 E N 0.703 120.898 120.200 -0.009 0.000 2.474 37 E HA 0.209 4.560 4.350 0.001 0.000 0.194 37 E C -0.186 176.398 176.600 -0.027 0.000 1.041 37 E CA 0.726 57.116 56.400 -0.017 0.000 0.874 37 E CB 0.023 29.707 29.700 -0.026 0.000 0.914 37 E HN 0.686 nan 8.360 nan 0.000 0.498 38 D N -2.214 118.169 120.400 -0.027 0.000 2.764 38 D HA 0.102 4.743 4.640 0.001 0.000 0.293 38 D C 0.828 177.104 176.300 -0.040 0.000 1.287 38 D CA -0.218 53.761 54.000 -0.035 0.000 0.768 38 D CB 0.162 40.937 40.800 -0.042 0.000 1.288 38 D HN -0.121 nan 8.370 nan 0.000 0.426 39 G N -0.404 108.367 108.800 -0.049 0.000 2.442 39 G HA2 -0.165 3.796 3.960 0.001 0.000 0.219 39 G HA3 -0.165 3.796 3.960 0.001 0.000 0.219 39 G C 1.391 176.260 174.900 -0.051 0.000 1.141 39 G CA 1.408 46.474 45.100 -0.056 0.000 0.763 39 G HN 0.331 nan 8.290 nan 0.000 0.554 40 V N 1.315 121.203 119.914 -0.044 0.000 2.261 40 V HA -0.195 3.925 4.120 0.001 0.000 0.246 40 V C 2.551 178.625 176.094 -0.034 0.000 1.047 40 V CA 2.388 64.666 62.300 -0.037 0.000 1.015 40 V CB -0.478 31.325 31.823 -0.032 0.000 0.642 40 V HN 0.438 nan 8.190 nan 0.000 0.446 41 D N 0.177 120.558 120.400 -0.033 0.000 2.123 41 D HA -0.159 4.482 4.640 0.001 0.000 0.196 41 D C 2.104 178.379 176.300 -0.042 0.000 0.992 41 D CA 1.653 55.637 54.000 -0.028 0.000 0.833 41 D CB -0.194 40.592 40.800 -0.023 0.000 0.954 41 D HN 0.368 nan 8.370 nan 0.000 0.455 42 A N 0.112 122.898 122.820 -0.058 0.000 1.908 42 A HA -0.121 4.200 4.320 0.001 0.000 0.218 42 A C 2.513 180.036 177.584 -0.101 0.000 1.181 42 A CA 1.344 53.324 52.037 -0.095 0.000 0.627 42 A CB -0.840 18.105 19.000 -0.092 0.000 0.818 42 A HN 0.384 nan 8.150 nan 0.000 0.445 43 L N -0.569 120.615 121.223 -0.066 0.000 2.056 43 L HA -0.179 4.162 4.340 0.001 0.000 0.207 43 L C 2.371 179.223 176.870 -0.030 0.000 1.078 43 L CA 1.107 55.916 54.840 -0.051 0.000 0.749 43 L CB -0.697 41.338 42.059 -0.040 0.000 0.901 43 L HN 0.330 nan 8.230 nan 0.000 0.433 44 N N 0.609 119.296 118.700 -0.021 0.000 2.061 44 N HA -0.199 4.541 4.740 0.001 0.000 0.193 44 N C 1.785 177.307 175.510 0.020 0.000 1.030 44 N CA 1.459 54.510 53.050 0.000 0.000 0.856 44 N CB -0.125 38.362 38.487 -0.000 0.000 1.023 44 N HN 0.353 nan 8.380 nan 0.000 0.424 45 K N 0.391 120.791 120.400 0.001 0.000 2.031 45 K HA 0.050 4.371 4.320 0.001 0.000 0.205 45 K C 2.115 178.763 176.600 0.080 0.000 1.049 45 K CA 0.653 56.967 56.287 0.045 0.000 0.939 45 K CB -0.196 32.290 32.500 -0.023 0.000 0.717 45 K HN 0.104 nan 8.250 nan 0.000 0.438 46 L N 1.390 122.577 121.223 -0.061 0.000 2.191 46 L HA -0.193 4.147 4.340 0.001 0.000 0.212 46 L C 2.378 179.317 176.870 0.116 0.000 1.103 46 L CA 1.083 55.935 54.840 0.021 0.000 0.769 46 L CB -0.368 41.648 42.059 -0.071 0.000 0.908 46 L HN 0.246 nan 8.230 nan 0.000 0.438 47 Q N -0.246 119.594 119.800 0.067 0.000 2.291 47 Q HA -0.123 4.218 4.340 0.001 0.000 0.205 47 Q C 2.408 178.454 176.000 0.076 0.000 0.970 47 Q CA 1.232 57.069 55.803 0.057 0.000 0.876 47 Q CB -0.119 28.637 28.738 0.030 0.000 0.935 47 Q HN 0.578 nan 8.270 nan 0.000 0.455 48 A N 0.921 123.809 122.820 0.112 0.000 2.015 48 A HA 0.178 4.499 4.320 0.001 0.000 0.219 48 A C 1.132 178.765 177.584 0.082 0.000 1.163 48 A CA 1.173 53.268 52.037 0.097 0.000 0.646 48 A CB -0.554 18.515 19.000 0.115 0.000 0.806 48 A HN 0.433 nan 8.150 nan 0.000 0.448 49 G N -3.526 105.352 108.800 0.129 0.000 2.746 49 G HA2 0.397 4.358 3.960 0.001 0.000 0.685 49 G HA3 0.397 4.358 3.960 0.001 0.000 0.685 49 G C 0.998 175.886 174.900 -0.020 0.000 1.350 49 G CA 0.317 45.465 45.100 0.081 0.000 0.837 49 G HN 2.115 nan 8.290 nan 0.000 0.564 50 G N -1.555 107.226 108.800 -0.032 0.000 2.157 50 G HA2 -0.101 3.860 3.960 0.001 0.000 0.248 50 G HA3 -0.101 3.860 3.960 0.001 0.000 0.248 50 G C 0.433 175.227 174.900 -0.177 0.000 0.979 50 G CA 1.098 46.128 45.100 -0.117 0.000 0.650 50 G HN 1.691 nan 8.290 nan 0.000 0.529 51 Y N 0.048 120.351 120.300 0.004 0.000 2.309 51 Y HA 0.473 5.024 4.550 0.002 0.000 0.327 51 Y C 1.618 177.502 175.900 -0.027 0.000 1.172 51 Y CA 0.979 59.078 58.100 -0.002 0.000 1.280 51 Y CB 1.757 40.220 38.460 0.005 0.000 1.234 51 Y HN 0.095 nan 8.280 nan 0.000 0.512 52 G N 1.749 110.611 108.800 0.104 0.000 3.104 52 G HA2 0.165 4.125 3.960 0.001 0.000 0.237 52 G HA3 0.165 4.125 3.960 0.001 0.000 0.237 52 G C -0.987 173.913 174.900 0.000 0.000 1.035 52 G CA 0.212 45.324 45.100 0.020 0.000 0.844 52 G HN 0.392 nan 8.290 nan 0.000 0.531 53 F N 0.326 120.136 119.950 -0.232 0.000 2.672 53 F HA 0.565 5.092 4.527 0.001 0.000 0.311 53 F C -1.617 174.087 175.800 -0.160 0.000 1.113 53 F CA -1.189 56.612 58.000 -0.330 0.000 0.996 53 F CB 1.823 40.341 39.000 -0.803 0.000 1.286 53 F HN -0.117 nan 8.300 nan 0.000 0.441 54 V N 6.208 126.143 119.914 0.036 0.000 2.540 54 V HA 0.575 4.696 4.120 0.001 0.000 0.302 54 V C -0.526 175.718 176.094 0.249 0.000 1.035 54 V CA -0.656 61.708 62.300 0.107 0.000 0.873 54 V CB 2.013 33.807 31.823 -0.048 0.000 0.992 54 V HN 0.578 nan 8.190 nan 0.000 0.428 55 I N 3.543 124.283 120.570 0.283 0.000 2.439 55 I HA 0.515 4.685 4.170 0.001 0.000 0.283 55 I C -0.019 176.190 176.117 0.153 0.000 1.023 55 I CA 0.136 61.586 61.300 0.249 0.000 1.100 55 I CB 1.816 39.984 38.000 0.280 0.000 1.238 55 I HN 0.656 nan 8.210 nan 0.000 0.445 59 N N 2.229 121.058 118.700 0.215 0.000 2.439 59 N HA 0.487 5.228 4.740 0.001 0.000 0.249 59 N C -0.443 175.112 175.510 0.075 0.000 1.003 59 N CA 0.447 53.560 53.050 0.105 0.000 0.942 59 N CB 1.006 39.605 38.487 0.188 0.000 1.115 59 N HN -0.126 nan 8.380 nan 0.000 0.505 60 M N 2.013 121.614 119.600 0.001 0.000 2.470 60 M HA 0.488 4.969 4.480 0.001 0.000 0.285 60 M C -2.600 173.679 176.300 -0.035 0.000 1.213 60 M CA -1.916 53.379 55.300 -0.008 0.000 0.901 60 M CB 2.425 35.016 32.600 -0.015 0.000 1.718 60 M HN 0.239 nan 8.290 nan 0.000 0.469 61 P HA 0.271 nan 4.420 nan 0.000 0.274 61 P C -0.362 176.910 177.300 -0.047 0.000 1.246 61 P CA 0.135 63.209 63.100 -0.042 0.000 0.795 61 P CB 0.531 32.201 31.700 -0.049 0.000 1.006 62 N N -1.751 116.923 118.700 -0.044 0.000 2.124 62 N HA -0.245 4.496 4.740 0.001 0.000 0.216 62 N C 0.325 175.804 175.510 -0.051 0.000 0.473 62 N CA 2.059 55.083 53.050 -0.043 0.000 4.165 62 N CB -1.172 37.291 38.487 -0.041 0.000 0.769 62 N HN 0.611 nan 8.380 nan 0.000 0.240 63 M N 1.907 121.471 119.600 -0.060 0.000 2.182 63 M HA 0.188 4.669 4.480 0.001 0.000 0.266 63 M C -1.521 174.723 176.300 -0.094 0.000 0.989 63 M CA -0.612 54.643 55.300 -0.075 0.000 1.003 63 M CB 1.391 33.951 32.600 -0.066 0.000 1.812 63 M HN 0.219 nan 8.290 nan 0.000 0.472 64 D N 3.215 123.536 120.400 -0.131 0.000 2.414 64 D HA 0.346 4.986 4.640 0.001 0.000 0.251 64 D C 1.152 177.324 176.300 -0.213 0.000 1.252 64 D CA 0.090 53.979 54.000 -0.186 0.000 0.999 64 D CB 0.456 41.103 40.800 -0.255 0.000 1.093 64 D HN 0.647 nan 8.370 nan 0.000 0.515 65 G N -0.671 107.976 108.800 -0.256 0.000 2.440 65 G HA2 -0.235 3.726 3.960 0.001 0.000 0.218 65 G HA3 -0.235 3.726 3.960 0.001 0.000 0.218 65 G C 1.322 176.061 174.900 -0.268 0.000 1.154 65 G CA 0.959 45.942 45.100 -0.194 0.000 0.767 65 G HN 0.436 nan 8.290 nan 0.000 0.552 66 L N 0.512 121.411 121.223 -0.541 0.000 2.056 66 L HA 0.072 4.413 4.340 0.001 0.000 0.207 66 L C 2.561 179.302 176.870 -0.216 0.000 1.078 66 L CA 2.464 57.042 54.840 -0.436 0.000 0.749 66 L CB -0.511 41.150 42.059 -0.662 0.000 0.901 66 L HN 0.411 nan 8.230 nan 0.000 0.433 67 E N -0.905 119.168 120.200 -0.212 0.000 2.072 67 E HA -0.243 4.108 4.350 0.001 0.000 0.191 67 E C 2.193 178.733 176.600 -0.100 0.000 0.985 67 E CA 1.229 57.551 56.400 -0.130 0.000 0.801 67 E CB -0.198 29.433 29.700 -0.116 0.000 0.750 67 E HN 0.463 nan 8.360 nan 0.000 0.452 68 L N 0.888 122.047 121.223 -0.106 0.000 2.017 68 L HA -0.155 4.185 4.340 0.001 0.000 0.208 68 L C 2.254 179.084 176.870 -0.067 0.000 1.073 68 L CA 1.525 56.317 54.840 -0.079 0.000 0.745 68 L CB -0.686 41.328 42.059 -0.076 0.000 0.894 68 L HN 0.289 nan 8.230 nan 0.000 0.432 69 L N -0.142 121.041 121.223 -0.065 0.000 2.012 69 L HA -0.225 4.115 4.340 0.001 0.000 0.210 69 L C 2.463 179.309 176.870 -0.041 0.000 1.073 69 L CA 1.978 56.792 54.840 -0.043 0.000 0.748 69 L CB -0.817 41.234 42.059 -0.014 0.000 0.891 69 L HN 0.277 nan 8.230 nan 0.000 0.431 70 K N -1.132 119.239 120.400 -0.047 0.000 2.063 70 K HA -0.139 4.182 4.320 0.001 0.000 0.208 70 K C 1.880 178.459 176.600 -0.036 0.000 1.048 70 K CA 1.961 58.226 56.287 -0.037 0.000 0.928 70 K CB -0.426 32.050 32.500 -0.040 0.000 0.713 70 K HN 0.441 nan 8.250 nan 0.000 0.442 71 T N 1.588 116.117 114.554 -0.042 0.000 2.708 71 T HA -0.107 4.244 4.350 0.001 0.000 0.266 71 T C 1.906 176.585 174.700 -0.035 0.000 1.037 71 T CA 1.171 63.248 62.100 -0.038 0.000 1.146 71 T CB -0.201 68.642 68.868 -0.042 0.000 0.865 71 T HN 0.126 nan 8.240 nan 0.000 0.435 72 I N 0.585 121.130 120.570 -0.041 0.000 2.179 72 I HA -0.176 3.994 4.170 0.001 0.000 0.242 72 I C 2.816 178.912 176.117 -0.036 0.000 1.088 72 I CA 1.170 62.445 61.300 -0.042 0.000 1.357 72 I CB -0.260 37.707 38.000 -0.055 0.000 1.051 72 I HN 0.051 nan 8.210 nan 0.000 0.409 73 R N 0.732 121.211 120.500 -0.035 0.000 2.148 73 R HA -0.036 4.305 4.340 0.001 0.000 0.227 73 R C 2.010 178.296 176.300 -0.022 0.000 1.103 73 R CA 1.307 57.389 56.100 -0.029 0.000 0.983 73 R CB -0.545 29.741 30.300 -0.024 0.000 0.874 73 R HN 0.369 nan 8.270 nan 0.000 0.451 74 A N 0.719 123.525 122.820 -0.022 0.000 2.218 74 A HA -0.028 4.293 4.320 0.001 0.000 0.209 74 A C 0.519 178.094 177.584 -0.016 0.000 1.168 74 A CA -0.135 51.891 52.037 -0.018 0.000 0.804 74 A CB 0.014 19.003 19.000 -0.019 0.000 0.834 74 A HN 0.060 nan 8.150 nan 0.000 0.482 75 D N -0.029 120.361 120.400 -0.018 0.000 2.295 75 D HA 0.321 4.962 4.640 0.001 0.000 0.248 75 D C 1.399 177.692 176.300 -0.012 0.000 1.154 75 D CA 0.518 54.509 54.000 -0.014 0.000 0.857 75 D CB 1.481 42.272 40.800 -0.015 0.000 1.117 75 D HN 0.074 nan 8.370 nan 0.000 0.468 76 G N 3.626 112.421 108.800 -0.009 0.000 2.553 76 G HA2 -0.330 3.631 3.960 0.001 0.000 0.218 76 G HA3 -0.330 3.631 3.960 0.001 0.000 0.218 76 G C 1.368 176.264 174.900 -0.005 0.000 1.195 76 G CA 1.307 46.403 45.100 -0.007 0.000 0.779 76 G HN 0.627 nan 8.290 nan 0.000 0.577 77 A N -0.126 122.692 122.820 -0.003 0.000 2.015 77 A HA 0.215 4.536 4.320 0.001 0.000 0.219 77 A C 2.215 179.798 177.584 -0.001 0.000 1.163 77 A CA 1.624 53.661 52.037 0.000 0.000 0.646 77 A CB -0.176 18.828 19.000 0.006 0.000 0.806 77 A HN 0.432 nan 8.150 nan 0.000 0.448 78 M N -0.343 119.254 119.600 -0.005 0.000 2.412 78 M HA 0.054 4.535 4.480 0.001 0.000 0.315 78 M C 1.629 177.914 176.300 -0.025 0.000 1.092 78 M CA 0.554 55.847 55.300 -0.012 0.000 0.974 78 M CB 0.461 33.052 32.600 -0.014 0.000 1.437 78 M HN 0.460 nan 8.290 nan 0.000 0.524 79 S N 1.106 116.793 115.700 -0.021 0.000 2.420 79 S HA -0.157 4.314 4.470 0.001 0.000 0.237 79 S C 1.579 176.159 174.600 -0.034 0.000 1.023 79 S CA 1.452 59.636 58.200 -0.026 0.000 0.991 79 S CB -0.260 62.929 63.200 -0.018 0.000 0.792 79 S HN 0.535 nan 8.310 nan 0.000 0.488 80 A N 0.172 122.972 122.820 -0.034 0.000 2.500 80 A HA 0.595 4.916 4.320 0.001 0.000 0.267 80 A C 0.309 177.851 177.584 -0.071 0.000 1.290 80 A CA -0.613 51.398 52.037 -0.044 0.000 0.928 80 A CB -0.225 18.758 19.000 -0.029 0.000 1.066 80 A HN 0.456 nan 8.150 nan 0.000 0.516 81 L N 1.535 122.709 121.223 -0.081 0.000 2.499 81 L HA 0.259 4.599 4.340 0.001 0.000 0.273 81 L C -2.407 174.323 176.870 -0.232 0.000 1.195 81 L CA -1.429 53.336 54.840 -0.125 0.000 0.882 81 L CB 0.178 42.179 42.059 -0.097 0.000 1.133 81 L HN 0.037 nan 8.230 nan 0.000 0.483 82 P HA 0.128 nan 4.420 nan 0.000 0.268 82 P C -1.353 175.478 177.300 -0.782 0.000 1.204 82 P CA -0.007 62.680 63.100 -0.689 0.000 0.768 82 P CB 0.700 31.742 31.700 -1.096 0.000 0.842 83 V N 4.693 124.298 119.914 -0.515 0.000 2.488 83 V HA 0.264 4.384 4.120 0.001 0.000 0.293 83 V C -0.437 175.573 176.094 -0.142 0.000 1.027 83 V CA -0.631 61.499 62.300 -0.282 0.000 0.862 83 V CB 1.618 33.365 31.823 -0.126 0.000 1.008 83 V HN 0.345 nan 8.190 nan 0.000 0.428 84 L N 5.762 126.980 121.223 -0.009 0.000 2.282 84 L HA 0.749 5.090 4.340 0.001 0.000 0.288 84 L C -0.281 176.631 176.870 0.070 0.000 1.033 84 L CA -0.243 54.649 54.840 0.086 0.000 0.807 84 L CB 1.404 43.609 42.059 0.244 0.000 1.209 84 L HN 0.723 nan 8.230 nan 0.000 0.423 85 M N 5.050 124.682 119.600 0.054 0.000 2.216 85 M HA 0.513 4.994 4.480 0.001 0.000 0.356 85 M C -1.113 175.091 176.300 -0.160 0.000 1.205 85 M CA -0.041 55.280 55.300 0.035 0.000 1.122 85 M CB 1.220 33.935 32.600 0.192 0.000 1.571 85 M HN 0.377 nan 8.290 nan 0.000 0.464 86 V N 3.342 123.213 119.914 -0.071 0.000 2.495 86 V HA 0.765 4.885 4.120 0.001 0.000 0.298 86 V C -0.259 175.785 176.094 -0.084 0.000 1.031 86 V CA -0.628 61.627 62.300 -0.076 0.000 0.871 86 V CB 1.703 33.600 31.823 0.124 0.000 0.988 86 V HN 0.872 nan 8.190 nan 0.000 0.432 87 T N 2.506 116.947 114.554 -0.189 0.000 2.916 87 T HA 0.632 4.983 4.350 0.001 0.000 0.305 87 T C 0.614 175.285 174.700 -0.047 0.000 1.119 87 T CA 0.381 62.411 62.100 -0.117 0.000 1.008 87 T CB 1.993 70.661 68.868 -0.333 0.000 1.129 87 T HN 0.791 nan 8.240 nan 0.000 0.480 88 A N 2.471 125.288 122.820 -0.005 0.000 2.132 88 A HA 0.385 4.706 4.320 0.001 0.000 0.213 88 A C 0.699 178.282 177.584 -0.003 0.000 1.154 88 A CA 0.440 52.473 52.037 -0.006 0.000 0.753 88 A CB -0.101 18.893 19.000 -0.010 0.000 0.826 88 A HN 0.736 nan 8.150 nan 0.000 0.469 89 E N -0.374 119.824 120.200 -0.004 0.000 2.241 89 E HA 0.574 4.925 4.350 0.001 0.000 0.263 89 E C -0.947 175.655 176.600 0.004 0.000 0.882 89 E CA -0.605 55.796 56.400 0.002 0.000 0.769 89 E CB 1.761 31.465 29.700 0.008 0.000 1.185 89 E HN 0.289 nan 8.360 nan 0.000 0.415 90 A N 4.503 127.337 122.820 0.023 0.000 2.320 90 A HA 0.435 4.756 4.320 0.001 0.000 0.287 90 A C -0.501 177.066 177.584 -0.028 0.000 1.181 90 A CA -0.170 51.894 52.037 0.045 0.000 0.831 90 A CB 0.432 19.470 19.000 0.064 0.000 1.102 90 A HN 0.525 nan 8.150 nan 0.000 0.513 91 K N 2.117 122.465 120.400 -0.086 0.000 2.397 91 K HA 0.233 4.554 4.320 0.001 0.000 0.253 91 K C 0.559 177.060 176.600 -0.166 0.000 0.932 91 K CA -0.732 55.494 56.287 -0.101 0.000 0.795 91 K CB 2.400 34.849 32.500 -0.085 0.000 1.159 91 K HN 0.778 nan 8.250 nan 0.000 0.424 92 K N 1.796 122.122 120.400 -0.123 0.000 2.044 92 K HA -0.247 4.074 4.320 0.001 0.000 0.210 92 K C 0.753 177.262 176.600 -0.153 0.000 1.049 92 K CA 2.055 58.260 56.287 -0.136 0.000 0.927 92 K CB 0.277 32.728 32.500 -0.081 0.000 0.713 92 K HN 0.453 nan 8.250 nan 0.000 0.443 93 E N 0.713 120.852 120.200 -0.102 0.000 2.110 93 E HA -0.150 4.201 4.350 0.001 0.000 0.193 93 E C 1.731 178.280 176.600 -0.084 0.000 0.988 93 E CA 1.328 57.690 56.400 -0.063 0.000 0.804 93 E CB -0.309 29.388 29.700 -0.005 0.000 0.745 93 E HN 0.380 nan 8.360 nan 0.000 0.458 94 N N 0.361 118.952 118.700 -0.183 0.000 2.142 94 N HA -0.077 4.663 4.740 0.001 0.000 0.186 94 N C 1.870 177.037 175.510 -0.572 0.000 1.023 94 N CA 0.871 53.682 53.050 -0.398 0.000 0.852 94 N CB -0.223 37.777 38.487 -0.813 0.000 0.998 94 N HN 0.208 nan 8.380 nan 0.000 0.424 95 I N 0.671 120.837 120.570 -0.673 0.000 2.179 95 I HA -0.210 3.961 4.170 0.001 0.000 0.242 95 I C 1.970 177.852 176.117 -0.391 0.000 1.088 95 I CA 0.905 61.687 61.300 -0.863 0.000 1.357 95 I CB -0.178 37.354 38.000 -0.780 0.000 1.051 95 I HN 0.014 nan 8.210 nan 0.000 0.409 96 I N 0.668 121.096 120.570 -0.237 0.000 2.179 96 I HA -0.300 3.871 4.170 0.001 0.000 0.242 96 I C 2.776 178.873 176.117 -0.034 0.000 1.088 96 I CA 1.509 62.742 61.300 -0.111 0.000 1.357 96 I CB -0.434 37.520 38.000 -0.075 0.000 1.051 96 I HN 0.177 nan 8.210 nan 0.000 0.409 97 A N 0.533 123.366 122.820 0.022 0.000 1.917 97 A HA -0.259 4.062 4.320 0.001 0.000 0.219 97 A C 2.492 180.189 177.584 0.189 0.000 1.182 97 A CA 2.212 54.330 52.037 0.135 0.000 0.633 97 A CB -1.020 18.136 19.000 0.260 0.000 0.819 97 A HN 0.464 nan 8.150 nan 0.000 0.448 98 A N -0.349 122.607 122.820 0.226 0.000 1.873 98 A HA 0.208 4.528 4.320 0.001 0.000 0.215 98 A C 2.545 180.208 177.584 0.131 0.000 1.186 98 A CA 2.078 54.289 52.037 0.291 0.000 0.616 98 A CB -1.120 18.111 19.000 0.386 0.000 0.823 98 A HN 1.102 nan 8.150 nan 0.000 0.442 99 A N -0.677 122.165 122.820 0.036 0.000 1.865 99 A HA -0.271 4.050 4.320 0.001 0.000 0.217 99 A C 2.145 179.741 177.584 0.020 0.000 1.191 99 A CA 1.890 53.933 52.037 0.009 0.000 0.623 99 A CB -0.727 18.252 19.000 -0.036 0.000 0.826 99 A HN 0.636 nan 8.150 nan 0.000 0.444 100 Q N -1.013 118.799 119.800 0.021 0.000 2.135 100 Q HA -0.092 4.249 4.340 0.001 0.000 0.204 100 Q C 2.130 178.146 176.000 0.026 0.000 0.981 100 Q CA 1.367 57.182 55.803 0.020 0.000 0.856 100 Q CB -0.335 28.414 28.738 0.018 0.000 0.902 100 Q HN 0.687 nan 8.270 nan 0.000 0.425 101 A N -0.299 122.549 122.820 0.046 0.000 2.235 101 A HA 0.250 4.571 4.320 0.001 0.000 0.208 101 A C 1.277 178.876 177.584 0.024 0.000 1.172 101 A CA 0.803 52.861 52.037 0.036 0.000 0.786 101 A CB -0.313 18.715 19.000 0.047 0.000 0.804 101 A HN 0.467 nan 8.150 nan 0.000 0.479 102 G N -1.829 106.986 108.800 0.024 0.000 2.142 102 G HA2 0.148 4.109 3.960 0.001 0.000 0.225 102 G HA3 0.148 4.109 3.960 0.001 0.000 0.225 102 G C 0.313 175.218 174.900 0.008 0.000 1.015 102 G CA 0.157 45.263 45.100 0.009 0.000 0.716 102 G HN 1.552 nan 8.290 nan 0.000 0.508 103 A N 0.076 122.922 122.820 0.042 0.000 2.498 103 A HA 0.689 5.010 4.320 0.001 0.000 0.239 103 A C 1.636 179.229 177.584 0.015 0.000 1.068 103 A CA 1.146 53.214 52.037 0.052 0.000 0.766 103 A CB 0.389 19.474 19.000 0.143 0.000 1.003 103 A HN 1.020 nan 8.150 nan 0.000 0.497 104 S N 0.984 116.667 115.700 -0.028 0.000 2.402 104 S HA 0.256 4.727 4.470 0.001 0.000 0.229 104 S C 1.011 175.609 174.600 -0.005 0.000 1.021 104 S CA 1.132 59.301 58.200 -0.052 0.000 0.974 104 S CB -0.123 62.986 63.200 -0.152 0.000 0.800 104 S HN 1.484 nan 8.310 nan 0.000 0.484 105 G N -1.036 107.783 108.800 0.032 0.000 2.506 105 G HA2 0.528 4.489 3.960 0.001 0.000 0.292 105 G HA3 0.528 4.489 3.960 0.001 0.000 0.292 105 G C -2.290 172.695 174.900 0.142 0.000 1.425 105 G CA -0.730 44.409 45.100 0.064 0.000 0.788 105 G HN 0.101 nan 8.290 nan 0.000 0.490 106 Y N -0.592 119.681 120.300 -0.045 0.000 2.470 106 Y HA 0.685 5.235 4.550 -0.000 0.000 0.341 106 Y C -1.205 174.644 175.900 -0.085 0.000 1.021 106 Y CA -0.935 57.134 58.100 -0.051 0.000 1.025 106 Y CB 2.349 40.768 38.460 -0.069 0.000 1.266 106 Y HN 0.742 nan 8.280 nan 0.000 0.448 107 V N 6.494 126.248 119.914 -0.268 0.000 2.841 107 V HA 0.654 4.774 4.120 0.001 0.000 0.310 107 V C -1.632 174.340 176.094 -0.203 0.000 1.090 107 V CA -0.667 61.506 62.300 -0.212 0.000 0.930 107 V CB 2.161 33.745 31.823 -0.398 0.000 1.014 107 V HN 0.632 nan 8.190 nan 0.000 0.425 108 V N 6.475 126.370 119.914 -0.032 0.000 2.465 108 V HA 0.496 4.617 4.120 0.001 0.000 0.279 108 V C 0.007 176.213 176.094 0.186 0.000 1.045 108 V CA -0.488 61.833 62.300 0.034 0.000 0.938 108 V CB 1.531 33.387 31.823 0.055 0.000 0.986 108 V HN 1.018 nan 8.190 nan 0.000 0.467 109 K N 6.983 127.477 120.400 0.156 0.000 2.123 109 K HA 0.748 5.069 4.320 0.001 0.000 0.248 109 K C -2.779 173.827 176.600 0.009 0.000 0.969 109 K CA -1.856 54.514 56.287 0.138 0.000 0.882 109 K CB 0.676 33.195 32.500 0.032 0.000 1.080 109 K HN 0.359 nan 8.250 nan 0.000 0.441 110 P HA 0.188 nan 4.420 nan 0.000 0.275 110 P C -1.131 176.131 177.300 -0.063 0.000 1.228 110 P CA -0.240 62.760 63.100 -0.167 0.000 0.786 110 P CB 0.095 31.701 31.700 -0.157 0.000 0.927 111 F N -1.556 118.373 119.950 -0.035 0.000 2.620 111 F HA 0.756 5.283 4.527 -0.000 0.000 0.320 111 F C 0.195 175.980 175.800 -0.026 0.000 1.069 111 F CA -1.110 56.872 58.000 -0.029 0.000 0.953 111 F CB 0.705 39.687 39.000 -0.030 0.000 1.322 111 F HN 0.332 nan 8.300 nan 0.000 0.479 112 T N -1.788 112.917 114.554 0.251 0.000 2.923 112 T HA 0.634 4.985 4.350 0.001 0.000 0.281 112 T C 0.984 175.811 174.700 0.212 0.000 0.995 112 T CA -0.244 61.940 62.100 0.139 0.000 0.985 112 T CB 1.437 70.355 68.868 0.082 0.000 1.114 112 T HN 1.012 nan 8.240 nan 0.000 0.548 113 A N 0.592 123.482 122.820 0.117 0.000 1.933 113 A HA 0.177 4.498 4.320 0.001 0.000 0.218 113 A C 2.585 180.222 177.584 0.087 0.000 1.175 113 A CA 1.851 53.952 52.037 0.108 0.000 0.628 113 A CB -1.563 17.474 19.000 0.061 0.000 0.814 113 A HN 1.232 nan 8.150 nan 0.000 0.444 114 A N -1.116 121.746 122.820 0.069 0.000 1.933 114 A HA -0.074 4.247 4.320 0.001 0.000 0.218 114 A C 2.296 179.905 177.584 0.041 0.000 1.175 114 A CA 2.265 54.331 52.037 0.049 0.000 0.628 114 A CB -1.152 17.872 19.000 0.039 0.000 0.814 114 A HN 0.430 nan 8.150 nan 0.000 0.444 115 T N 0.064 114.654 114.554 0.061 0.000 2.737 115 T HA -0.120 4.231 4.350 0.001 0.000 0.265 115 T C 1.852 176.510 174.700 -0.071 0.000 1.038 115 T CA 1.458 63.569 62.100 0.019 0.000 1.144 115 T CB -0.404 68.509 68.868 0.075 0.000 0.866 115 T HN 0.321 nan 8.240 nan 0.000 0.434 116 L N 1.533 122.715 121.223 -0.068 0.000 1.990 116 L HA -0.112 4.229 4.340 0.001 0.000 0.213 116 L C 2.407 179.213 176.870 -0.108 0.000 1.072 116 L CA 2.037 56.768 54.840 -0.181 0.000 0.755 116 L CB -0.793 41.254 42.059 -0.021 0.000 0.889 116 L HN 0.304 nan 8.230 nan 0.000 0.432 117 E N -0.639 119.552 120.200 -0.014 0.000 2.049 117 E HA -0.341 4.010 4.350 0.001 0.000 0.198 117 E C 2.165 178.763 176.600 -0.003 0.000 1.007 117 E CA 1.805 58.222 56.400 0.028 0.000 0.809 117 E CB -0.264 29.471 29.700 0.058 0.000 0.749 117 E HN 0.697 nan 8.360 nan 0.000 0.450 118 E N -0.010 120.181 120.200 -0.016 0.000 2.058 118 E HA -0.250 4.101 4.350 0.001 0.000 0.194 118 E C 1.928 178.496 176.600 -0.053 0.000 0.997 118 E CA 1.337 57.725 56.400 -0.019 0.000 0.801 118 E CB 0.126 29.817 29.700 -0.016 0.000 0.746 118 E HN 0.058 nan 8.360 nan 0.000 0.450 119 K N 0.519 120.859 120.400 -0.100 0.000 2.002 119 K HA -0.129 4.191 4.320 0.001 0.000 0.209 119 K C 2.385 178.891 176.600 -0.157 0.000 1.048 119 K CA 0.988 57.202 56.287 -0.122 0.000 0.930 119 K CB -0.641 31.754 32.500 -0.175 0.000 0.714 119 K HN 0.293 nan 8.250 nan 0.000 0.438 120 L N 1.440 122.517 121.223 -0.243 0.000 2.012 120 L HA -0.224 4.117 4.340 0.001 0.000 0.210 120 L C 2.131 178.677 176.870 -0.539 0.000 1.073 120 L CA 1.216 55.739 54.840 -0.528 0.000 0.748 120 L CB -0.641 41.095 42.059 -0.538 0.000 0.891 120 L HN 0.192 nan 8.230 nan 0.000 0.431 121 N N 0.381 119.005 118.700 -0.128 0.000 2.104 121 N HA -0.226 4.515 4.740 0.001 0.000 0.190 121 N C 1.750 177.295 175.510 0.058 0.000 1.024 121 N CA 1.335 54.441 53.050 0.093 0.000 0.853 121 N CB -0.244 38.316 38.487 0.123 0.000 1.008 121 N HN 0.312 nan 8.380 nan 0.000 0.424 122 K N 0.761 121.157 120.400 -0.007 0.000 2.097 122 K HA 0.000 4.321 4.320 0.001 0.000 0.206 122 K C 1.909 178.520 176.600 0.017 0.000 1.049 122 K CA 0.884 57.179 56.287 0.013 0.000 0.933 122 K CB -0.075 32.424 32.500 -0.003 0.000 0.717 122 K HN 0.100 nan 8.250 nan 0.000 0.442 123 I N 0.151 120.702 120.570 -0.032 0.000 2.286 123 I HA -0.189 3.981 4.170 0.001 0.000 0.245 123 I C 1.714 177.898 176.117 0.112 0.000 1.104 123 I CA 0.580 61.880 61.300 -0.000 0.000 1.397 123 I CB -0.215 37.781 38.000 -0.008 0.000 1.072 123 I HN 0.067 nan 8.210 nan 0.000 0.417 124 F N 1.418 121.455 119.950 0.145 0.000 2.069 124 F HA -0.268 4.260 4.527 0.002 0.000 0.298 124 F C 2.630 178.480 175.800 0.082 0.000 1.113 124 F CA 1.844 59.918 58.000 0.124 0.000 1.214 124 F CB -1.106 37.968 39.000 0.123 0.000 0.978 124 F HN 0.101 nan 8.300 nan 0.000 0.474 125 E N 0.577 120.941 120.200 0.273 0.000 2.038 125 E HA -0.227 4.124 4.350 0.001 0.000 0.195 125 E C 2.227 178.895 176.600 0.114 0.000 1.000 125 E CA 1.728 58.223 56.400 0.159 0.000 0.803 125 E CB -0.278 29.496 29.700 0.123 0.000 0.750 125 E HN 0.232 nan 8.360 nan 0.000 0.448 126 K N -0.748 119.709 120.400 0.096 0.000 2.160 126 K HA -0.144 4.177 4.320 0.001 0.000 0.206 126 K C 1.176 177.816 176.600 0.065 0.000 1.047 126 K CA 1.206 57.531 56.287 0.063 0.000 0.930 126 K CB -0.049 32.478 32.500 0.045 0.000 0.720 126 K HN 0.156 nan 8.250 nan 0.000 0.450 127 L N -0.077 121.204 121.223 0.097 0.000 2.700 127 L HA 0.210 4.550 4.340 0.001 0.000 0.234 127 L C 0.495 177.421 176.870 0.093 0.000 1.156 127 L CA 0.399 55.293 54.840 0.090 0.000 0.946 127 L CB 0.489 42.617 42.059 0.114 0.000 1.216 127 L HN 0.273 nan 8.230 nan 0.000 0.493 128 G N 0.571 109.427 108.800 0.093 0.000 2.421 128 G HA2 -0.335 3.626 3.960 0.001 0.000 0.300 128 G HA3 -0.335 3.626 3.960 0.001 0.000 0.300 128 G C 0.414 175.360 174.900 0.076 0.000 0.974 128 G CA 0.658 45.803 45.100 0.076 0.000 1.062 128 G HN 0.336 nan 8.290 nan 0.000 0.514 129 M N 0.000 119.671 119.600 0.118 0.000 2.572 129 M HA 0.000 4.481 4.480 0.001 0.000 0.227 129 M CA 0.000 55.343 55.300 0.071 0.000 0.988 129 M CB 0.000 32.692 32.600 0.154 0.000 1.302 129 M HN 0.000 nan 8.290 nan 0.000 0.411