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 5chy_1_A DATA FIRST_RESID 2 DATA SEQUENCE ADKELKFLVV DDFSTMRRIV RNLLKELGFN NVEEAEDGVD ALNKLQAGGY DATA SEQUENCE GFVISDWNMP NMDGLELLKT IRADGAMSAL PVLMVTAEAK KENIIAAAQA DATA SEQUENCE GASGWVVKPF 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 0.000 177.535 177.584 -0.081 0.000 1.274 2 A CA 0.000 51.782 52.037 -0.425 0.000 0.836 2 A CB 0.000 18.929 19.000 -0.118 0.000 0.831 3 D N 0.724 121.086 120.400 -0.063 0.000 2.371 3 D HA 0.336 4.974 4.640 -0.004 0.000 0.256 3 D C 1.129 177.560 176.300 0.219 0.000 1.193 3 D CA 0.136 54.163 54.000 0.045 0.000 0.881 3 D CB 0.980 41.785 40.800 0.008 0.000 1.143 3 D HN 0.005 nan 8.370 nan 0.000 0.473 4 K N 2.557 123.008 120.400 0.086 0.000 2.280 4 K HA -0.084 4.234 4.320 -0.004 0.000 0.202 4 K C 0.927 177.666 176.600 0.231 0.000 1.047 4 K CA 0.894 57.187 56.287 0.011 0.000 0.942 4 K CB 0.093 32.489 32.500 -0.175 0.000 0.739 4 K HN 0.515 nan 8.250 nan 0.000 0.457 5 E N 0.307 120.617 120.200 0.184 0.000 2.465 5 E HA 0.007 4.355 4.350 -0.004 0.000 0.191 5 E C 0.019 176.745 176.600 0.210 0.000 1.053 5 E CA -0.308 56.196 56.400 0.173 0.000 0.869 5 E CB -0.349 29.401 29.700 0.082 0.000 0.977 5 E HN 0.066 nan 8.360 nan 0.000 0.483 6 L N 1.963 123.365 121.223 0.298 0.000 2.559 6 L HA -0.030 4.308 4.340 -0.004 0.000 0.274 6 L C 0.391 177.386 176.870 0.208 0.000 1.205 6 L CA 0.567 55.514 54.840 0.179 0.000 0.907 6 L CB 0.297 42.441 42.059 0.140 0.000 1.153 6 L HN -0.203 nan 8.230 nan 0.000 0.490 7 K N 4.912 125.350 120.400 0.064 0.000 2.285 7 K HA 0.251 4.569 4.320 -0.004 0.000 0.286 7 K C -0.981 175.685 176.600 0.110 0.000 1.072 7 K CA -0.355 55.993 56.287 0.102 0.000 0.913 7 K CB 0.264 32.692 32.500 -0.120 0.000 1.067 7 K HN 0.399 nan 8.250 nan 0.000 0.479 8 F N 3.807 123.874 119.950 0.195 0.000 2.379 8 F HA 0.351 4.875 4.527 -0.004 0.000 0.332 8 F C 0.007 175.985 175.800 0.297 0.000 1.096 8 F CA -0.813 57.324 58.000 0.227 0.000 1.105 8 F CB 0.958 40.009 39.000 0.084 0.000 1.189 8 F HN 0.318 nan 8.300 nan 0.000 0.515 9 L N 3.397 124.851 121.223 0.385 0.000 2.349 9 L HA 0.645 4.982 4.340 -0.004 0.000 0.278 9 L C -1.333 175.644 176.870 0.179 0.000 0.996 9 L CA -0.487 54.468 54.840 0.191 0.000 0.825 9 L CB 1.519 43.487 42.059 -0.152 0.000 1.243 9 L HN 0.325 nan 8.230 nan 0.000 0.412 10 V N 6.020 126.028 119.914 0.157 0.000 2.328 10 V HA 0.455 4.573 4.120 -0.004 0.000 0.278 10 V C -0.383 175.763 176.094 0.086 0.000 1.021 10 V CA -0.664 61.717 62.300 0.136 0.000 0.838 10 V CB 1.495 33.398 31.823 0.134 0.000 0.999 10 V HN 0.491 nan 8.190 nan 0.000 0.447 11 V N 3.983 123.939 119.914 0.070 0.000 2.347 11 V HA 0.668 4.786 4.120 -0.004 0.000 0.280 11 V C -0.400 175.736 176.094 0.070 0.000 1.021 11 V CA -0.251 62.075 62.300 0.043 0.000 0.847 11 V CB 1.415 33.241 31.823 0.004 0.000 0.990 11 V HN 0.924 nan 8.190 nan 0.000 0.444 12 D N 2.874 123.319 120.400 0.076 0.000 2.745 12 D HA 0.095 4.733 4.640 -0.004 0.000 0.221 12 D C -0.201 176.166 176.300 0.111 0.000 1.237 12 D CA -0.267 53.802 54.000 0.116 0.000 0.781 12 D CB 2.622 43.507 40.800 0.142 0.000 1.575 12 D HN 0.643 nan 8.370 nan 0.000 0.482 13 D N 1.325 121.804 120.400 0.132 0.000 2.355 13 D HA -0.030 4.608 4.640 -0.004 0.000 0.218 13 D C 0.264 176.577 176.300 0.022 0.000 1.004 13 D CA 0.116 54.141 54.000 0.043 0.000 0.880 13 D CB 0.002 40.793 40.800 -0.015 0.000 0.911 13 D HN 0.079 nan 8.370 nan 0.000 0.528 14 F N 2.174 122.135 119.950 0.018 0.000 2.334 14 F HA 0.179 4.704 4.527 -0.004 0.000 0.367 14 F C 1.893 177.700 175.800 0.011 0.000 1.115 14 F CA -0.998 57.010 58.000 0.014 0.000 1.116 14 F CB 1.650 40.657 39.000 0.013 0.000 1.230 14 F HN -0.166 nan 8.300 nan 0.000 0.484 15 S N 0.136 115.923 115.700 0.146 0.000 2.387 15 S HA -0.223 4.245 4.470 -0.004 0.000 0.230 15 S C 1.890 176.552 174.600 0.104 0.000 1.035 15 S CA 1.942 60.199 58.200 0.095 0.000 1.014 15 S CB -0.687 62.544 63.200 0.052 0.000 0.836 15 S HN 0.637 nan 8.310 nan 0.000 0.466 16 T N 1.857 116.492 114.554 0.135 0.000 2.821 16 T HA 0.045 4.393 4.350 -0.004 0.000 0.267 16 T C 1.682 176.411 174.700 0.048 0.000 1.046 16 T CA 1.549 63.699 62.100 0.082 0.000 1.139 16 T CB -0.401 68.519 68.868 0.086 0.000 0.871 16 T HN 0.430 nan 8.240 nan 0.000 0.454 17 M N 1.212 120.859 119.600 0.078 0.000 2.175 17 M HA 0.017 4.495 4.480 -0.004 0.000 0.264 17 M C 2.108 178.425 176.300 0.028 0.000 1.063 17 M CA 1.496 56.802 55.300 0.010 0.000 1.119 17 M CB -0.201 32.402 32.600 0.005 0.000 1.377 17 M HN -0.013 nan 8.290 nan 0.000 0.415 18 R N -0.811 119.731 120.500 0.069 0.000 2.091 18 R HA -0.174 4.163 4.340 -0.004 0.000 0.238 18 R C 2.416 178.742 176.300 0.044 0.000 1.136 18 R CA 1.873 58.013 56.100 0.067 0.000 0.959 18 R CB -0.546 29.799 30.300 0.075 0.000 0.856 18 R HN 0.408 nan 8.270 nan 0.000 0.437 19 R N 1.060 121.580 120.500 0.033 0.000 2.092 19 R HA -0.045 4.293 4.340 -0.004 0.000 0.231 19 R C 2.124 178.423 176.300 -0.002 0.000 1.119 19 R CA 1.054 57.165 56.100 0.019 0.000 0.970 19 R CB -0.192 30.119 30.300 0.019 0.000 0.864 19 R HN 0.159 nan 8.270 nan 0.000 0.440 20 I N -0.086 120.470 120.570 -0.024 0.000 2.113 20 I HA -0.289 3.879 4.170 -0.004 0.000 0.238 20 I C 2.066 178.150 176.117 -0.055 0.000 1.070 20 I CA 1.338 62.598 61.300 -0.067 0.000 1.332 20 I CB -0.262 37.658 38.000 -0.132 0.000 1.044 20 I HN 0.050 nan 8.210 nan 0.000 0.402 21 V N 0.841 120.738 119.914 -0.028 0.000 2.343 21 V HA -0.297 3.820 4.120 -0.004 0.000 0.247 21 V C 2.596 178.702 176.094 0.019 0.000 1.051 21 V CA 2.043 64.366 62.300 0.039 0.000 1.036 21 V CB -0.897 30.993 31.823 0.112 0.000 0.654 21 V HN 0.440 nan 8.190 nan 0.000 0.451 22 R N 0.268 120.778 120.500 0.017 0.000 2.096 22 R HA -0.147 4.191 4.340 -0.004 0.000 0.235 22 R C 2.091 178.391 176.300 0.000 0.000 1.127 22 R CA 1.791 57.898 56.100 0.011 0.000 0.968 22 R CB -0.293 30.026 30.300 0.031 0.000 0.861 22 R HN 0.604 nan 8.270 nan 0.000 0.440 23 N N 0.285 118.983 118.700 -0.002 0.000 2.300 23 N HA -0.081 4.657 4.740 -0.004 0.000 0.179 23 N C 1.861 177.369 175.510 -0.003 0.000 1.016 23 N CA 0.724 53.772 53.050 -0.004 0.000 0.876 23 N CB 0.095 38.577 38.487 -0.009 0.000 0.979 23 N HN 0.246 nan 8.380 nan 0.000 0.432 24 L N 1.078 122.301 121.223 0.000 0.000 2.046 24 L HA -0.130 4.208 4.340 -0.004 0.000 0.208 24 L C 2.325 179.205 176.870 0.017 0.000 1.077 24 L CA 0.860 55.714 54.840 0.023 0.000 0.747 24 L CB -0.348 41.754 42.059 0.073 0.000 0.896 24 L HN 0.170 nan 8.230 nan 0.000 0.432 25 L N -0.179 121.031 121.223 -0.022 0.000 2.017 25 L HA -0.249 4.089 4.340 -0.004 0.000 0.208 25 L C 2.684 179.572 176.870 0.030 0.000 1.073 25 L CA 1.399 56.207 54.840 -0.054 0.000 0.745 25 L CB -0.413 41.500 42.059 -0.243 0.000 0.894 25 L HN 0.227 nan 8.230 nan 0.000 0.432 26 K N 0.458 120.861 120.400 0.006 0.000 2.103 26 K HA -0.274 4.044 4.320 -0.004 0.000 0.207 26 K C 2.027 178.617 176.600 -0.016 0.000 1.048 26 K CA 1.781 58.069 56.287 0.003 0.000 0.930 26 K CB -0.044 32.458 32.500 0.004 0.000 0.716 26 K HN 0.259 nan 8.250 nan 0.000 0.444 27 E N 0.294 120.490 120.200 -0.007 0.000 2.153 27 E HA -0.176 4.172 4.350 -0.004 0.000 0.194 27 E C 1.654 178.240 176.600 -0.023 0.000 0.988 27 E CA 1.041 57.434 56.400 -0.011 0.000 0.811 27 E CB 0.004 29.704 29.700 0.002 0.000 0.746 27 E HN 0.380 nan 8.360 nan 0.000 0.466 28 L N -1.012 120.204 121.223 -0.012 0.000 2.492 28 L HA 0.174 4.512 4.340 -0.004 0.000 0.223 28 L C 1.567 178.302 176.870 -0.224 0.000 1.132 28 L CA 0.596 55.417 54.840 -0.031 0.000 0.850 28 L CB 0.223 42.358 42.059 0.127 0.000 0.966 28 L HN 0.495 nan 8.230 nan 0.000 0.454 29 G N -0.433 108.229 108.800 -0.229 0.000 2.184 29 G HA2 -0.246 3.712 3.960 -0.004 0.000 0.206 29 G HA3 -0.246 3.712 3.960 -0.004 0.000 0.206 29 G C -0.037 174.622 174.900 -0.401 0.000 0.995 29 G CA -0.641 44.264 45.100 -0.326 0.000 0.651 29 G HN 0.151 nan 8.290 nan 0.000 0.511 30 F N 2.057 121.975 119.950 -0.053 0.000 2.313 30 F HA 0.475 5.000 4.527 -0.004 0.000 0.369 30 F C 1.090 176.853 175.800 -0.062 0.000 1.109 30 F CA -1.040 56.928 58.000 -0.053 0.000 1.132 30 F CB 0.911 39.773 39.000 -0.230 0.000 1.291 30 F HN -0.078 nan 8.300 nan 0.000 0.496 31 N N 1.358 120.145 118.700 0.146 0.000 2.299 31 N HA -0.011 4.727 4.740 -0.004 0.000 0.187 31 N C -0.247 175.340 175.510 0.127 0.000 1.099 31 N CA 0.227 53.336 53.050 0.098 0.000 0.867 31 N CB 0.194 38.714 38.487 0.055 0.000 0.974 31 N HN 0.391 nan 8.380 nan 0.000 0.477 32 N N 1.410 120.230 118.700 0.199 0.000 2.719 32 N HA 0.180 4.917 4.740 -0.004 0.000 0.243 32 N C -0.901 174.758 175.510 0.249 0.000 1.104 32 N CA 0.110 53.274 53.050 0.190 0.000 0.981 32 N CB 1.208 39.802 38.487 0.179 0.000 1.290 32 N HN -0.159 nan 8.380 nan 0.000 0.513 33 V N 1.391 121.419 119.914 0.189 0.000 2.638 33 V HA 0.392 4.510 4.120 -0.004 0.000 0.306 33 V C -0.090 176.117 176.094 0.188 0.000 1.052 33 V CA -0.827 61.602 62.300 0.216 0.000 0.885 33 V CB 2.640 34.547 31.823 0.140 0.000 0.999 33 V HN 0.288 nan 8.190 nan 0.000 0.424 34 E N 2.635 122.983 120.200 0.247 0.000 2.263 34 E HA 0.650 4.997 4.350 -0.004 0.000 0.264 34 E C -0.965 175.738 176.600 0.173 0.000 0.923 34 E CA -0.702 55.829 56.400 0.218 0.000 0.802 34 E CB 2.898 32.791 29.700 0.323 0.000 1.228 34 E HN 0.722 nan 8.360 nan 0.000 0.417 35 E N 0.054 120.326 120.200 0.120 0.000 2.277 35 E HA 0.747 5.094 4.350 -0.004 0.000 0.266 35 E C -1.118 175.513 176.600 0.051 0.000 0.901 35 E CA -1.093 55.357 56.400 0.084 0.000 0.782 35 E CB 2.375 32.118 29.700 0.073 0.000 1.228 35 E HN 0.472 nan 8.360 nan 0.000 0.424 36 A N 1.075 123.914 122.820 0.031 0.000 2.498 36 A HA 0.371 4.689 4.320 -0.004 0.000 0.298 36 A C -0.045 177.547 177.584 0.013 0.000 1.075 36 A CA -0.663 51.377 52.037 0.006 0.000 0.714 36 A CB 1.045 20.027 19.000 -0.030 0.000 1.299 36 A HN 0.774 nan 8.150 nan 0.000 0.407 37 E N 0.236 120.438 120.200 0.004 0.000 2.460 37 E HA 0.229 4.577 4.350 -0.004 0.000 0.200 37 E C -0.382 176.215 176.600 -0.005 0.000 1.011 37 E CA 0.459 56.862 56.400 0.005 0.000 0.912 37 E CB 0.246 29.942 29.700 -0.007 0.000 0.953 37 E HN 0.709 nan 8.360 nan 0.000 0.494 38 D N -1.332 119.058 120.400 -0.016 0.000 2.713 38 D HA 0.125 4.762 4.640 -0.004 0.000 0.306 38 D C 0.933 177.209 176.300 -0.040 0.000 1.299 38 D CA -0.297 53.687 54.000 -0.027 0.000 0.823 38 D CB 0.224 41.005 40.800 -0.032 0.000 1.353 38 D HN -0.134 nan 8.370 nan 0.000 0.447 39 G N -0.326 108.443 108.800 -0.052 0.000 2.446 39 G HA2 -0.194 3.763 3.960 -0.004 0.000 0.217 39 G HA3 -0.194 3.763 3.960 -0.004 0.000 0.217 39 G C 1.438 176.302 174.900 -0.059 0.000 1.168 39 G CA 1.657 46.718 45.100 -0.064 0.000 0.771 39 G HN 0.337 nan 8.290 nan 0.000 0.551 40 V N 1.426 121.309 119.914 -0.051 0.000 2.255 40 V HA -0.222 3.896 4.120 -0.004 0.000 0.247 40 V C 2.552 178.620 176.094 -0.044 0.000 1.051 40 V CA 2.399 64.673 62.300 -0.044 0.000 1.018 40 V CB -0.583 31.217 31.823 -0.037 0.000 0.641 40 V HN 0.438 nan 8.190 nan 0.000 0.445 41 D N 0.365 120.742 120.400 -0.039 0.000 2.126 41 D HA -0.217 4.421 4.640 -0.004 0.000 0.190 41 D C 2.125 178.393 176.300 -0.052 0.000 1.001 41 D CA 2.027 56.006 54.000 -0.035 0.000 0.841 41 D CB -0.292 40.493 40.800 -0.025 0.000 0.949 41 D HN 0.375 nan 8.370 nan 0.000 0.446 42 A N 0.183 122.961 122.820 -0.069 0.000 1.908 42 A HA -0.142 4.176 4.320 -0.004 0.000 0.218 42 A C 2.618 180.121 177.584 -0.136 0.000 1.181 42 A CA 1.449 53.416 52.037 -0.116 0.000 0.627 42 A CB -0.916 18.018 19.000 -0.110 0.000 0.818 42 A HN 0.408 nan 8.150 nan 0.000 0.445 43 L N -0.512 120.653 121.223 -0.096 0.000 2.083 43 L HA -0.200 4.138 4.340 -0.004 0.000 0.209 43 L C 2.377 179.211 176.870 -0.061 0.000 1.083 43 L CA 1.189 55.980 54.840 -0.081 0.000 0.752 43 L CB -0.646 41.377 42.059 -0.060 0.000 0.899 43 L HN 0.390 nan 8.230 nan 0.000 0.433 44 N N 0.415 119.086 118.700 -0.048 0.000 2.120 44 N HA -0.170 4.568 4.740 -0.004 0.000 0.188 44 N C 1.740 177.241 175.510 -0.016 0.000 1.024 44 N CA 1.297 54.333 53.050 -0.024 0.000 0.852 44 N CB -0.047 38.431 38.487 -0.016 0.000 1.003 44 N HN 0.394 nan 8.380 nan 0.000 0.424 45 K N 0.541 120.914 120.400 -0.045 0.000 2.076 45 K HA 0.080 4.398 4.320 -0.004 0.000 0.204 45 K C 2.131 178.706 176.600 -0.042 0.000 1.051 45 K CA 0.444 56.718 56.287 -0.022 0.000 0.949 45 K CB -0.186 32.276 32.500 -0.063 0.000 0.726 45 K HN 0.131 nan 8.250 nan 0.000 0.443 46 L N 1.661 122.760 121.223 -0.207 0.000 2.127 46 L HA -0.211 4.127 4.340 -0.004 0.000 0.211 46 L C 2.590 179.483 176.870 0.038 0.000 1.089 46 L CA 1.028 55.762 54.840 -0.177 0.000 0.757 46 L CB -0.533 41.402 42.059 -0.207 0.000 0.899 46 L HN 0.265 nan 8.230 nan 0.000 0.434 47 Q N 0.003 119.816 119.800 0.021 0.000 2.096 47 Q HA -0.223 4.115 4.340 -0.004 0.000 0.204 47 Q C 2.447 178.488 176.000 0.069 0.000 0.982 47 Q CA 1.825 57.650 55.803 0.036 0.000 0.850 47 Q CB -0.387 28.362 28.738 0.018 0.000 0.901 47 Q HN 0.572 nan 8.270 nan 0.000 0.422 48 A N 0.633 123.515 122.820 0.103 0.000 2.076 48 A HA 0.104 4.422 4.320 -0.004 0.000 0.220 48 A C 1.216 178.863 177.584 0.104 0.000 1.160 48 A CA 1.407 53.507 52.037 0.105 0.000 0.653 48 A CB -0.842 18.242 19.000 0.140 0.000 0.801 48 A HN 0.502 nan 8.150 nan 0.000 0.455 49 G N -3.193 105.709 108.800 0.169 0.000 2.855 49 G HA2 0.315 4.273 3.960 -0.004 0.000 0.352 49 G HA3 0.315 4.273 3.960 -0.004 0.000 0.352 49 G C 1.121 176.028 174.900 0.011 0.000 1.415 49 G CA 0.514 45.699 45.100 0.142 0.000 0.871 49 G HN 2.145 nan 8.290 nan 0.000 0.543 50 G N -2.623 106.150 108.800 -0.045 0.000 2.213 50 G HA2 -0.084 3.874 3.960 -0.004 0.000 0.226 50 G HA3 -0.084 3.874 3.960 -0.004 0.000 0.226 50 G C 0.552 175.302 174.900 -0.251 0.000 0.992 50 G CA 0.767 45.760 45.100 -0.179 0.000 0.632 50 G HN 1.689 nan 8.290 nan 0.000 0.511 51 Y N 0.739 121.035 120.300 -0.006 0.000 2.497 51 Y HA 0.405 4.953 4.550 -0.003 0.000 0.334 51 Y C 1.723 177.595 175.900 -0.048 0.000 1.199 51 Y CA 1.376 59.464 58.100 -0.021 0.000 1.425 51 Y CB 1.361 39.809 38.460 -0.020 0.000 1.291 51 Y HN 0.142 nan 8.280 nan 0.000 0.562 52 G N 1.598 110.436 108.800 0.063 0.000 2.727 52 G HA2 0.112 4.070 3.960 -0.004 0.000 0.207 52 G HA3 0.112 4.070 3.960 -0.004 0.000 0.207 52 G C -0.928 173.939 174.900 -0.054 0.000 1.060 52 G CA 0.176 45.266 45.100 -0.018 0.000 0.814 52 G HN 0.420 nan 8.290 nan 0.000 0.576 53 F N 0.620 120.391 119.950 -0.297 0.000 2.608 53 F HA 0.631 5.156 4.527 -0.004 0.000 0.309 53 F C -1.390 174.306 175.800 -0.173 0.000 1.103 53 F CA -1.051 56.731 58.000 -0.363 0.000 0.954 53 F CB 2.319 40.773 39.000 -0.909 0.000 1.267 53 F HN -0.138 nan 8.300 nan 0.000 0.444 54 V N 6.442 126.296 119.914 -0.100 0.000 2.487 54 V HA 0.494 4.612 4.120 -0.004 0.000 0.298 54 V C -0.374 175.814 176.094 0.157 0.000 1.028 54 V CA -0.623 61.696 62.300 0.030 0.000 0.860 54 V CB 1.731 33.489 31.823 -0.108 0.000 0.991 54 V HN 0.532 nan 8.190 nan 0.000 0.427 55 I N 3.932 124.645 120.570 0.239 0.000 2.355 55 I HA 0.532 4.700 4.170 -0.004 0.000 0.288 55 I C -0.020 176.161 176.117 0.107 0.000 0.999 55 I CA 0.020 61.444 61.300 0.208 0.000 1.163 55 I CB 1.756 39.894 38.000 0.230 0.000 1.316 55 I HN 0.589 nan 8.210 nan 0.000 0.454 56 S N 4.190 119.919 115.700 0.049 0.000 2.538 56 S HA 0.303 4.771 4.470 -0.004 0.000 0.288 56 S C -0.991 173.638 174.600 0.050 0.000 1.108 56 S CA -0.689 57.529 58.200 0.030 0.000 0.971 56 S CB 1.603 64.788 63.200 -0.025 0.000 1.041 56 S HN 0.618 nan 8.310 nan 0.000 0.483 57 D N 3.233 123.688 120.400 0.091 0.000 2.390 57 D HA 0.060 4.698 4.640 -0.004 0.000 0.249 57 D C 1.059 177.461 176.300 0.172 0.000 1.144 57 D CA -0.192 53.898 54.000 0.150 0.000 0.880 57 D CB 0.385 41.272 40.800 0.145 0.000 1.182 57 D HN 0.721 nan 8.370 nan 0.000 0.451 58 W N 4.275 125.596 121.300 0.034 0.000 2.358 58 W HA -0.149 4.509 4.660 -0.004 0.000 0.303 58 W C 0.059 176.621 176.519 0.072 0.000 1.208 58 W CA 0.525 57.901 57.345 0.052 0.000 1.274 58 W CB 0.118 29.694 29.460 0.193 0.000 1.138 58 W HN 0.390 nan 8.180 nan 0.000 0.515 59 N N 1.142 119.918 118.700 0.125 0.000 2.501 59 N HA 0.276 5.014 4.740 -0.004 0.000 0.245 59 N C -1.334 174.202 175.510 0.044 0.000 0.974 59 N CA 0.092 53.154 53.050 0.019 0.000 0.941 59 N CB 0.360 38.949 38.487 0.170 0.000 1.122 59 N HN -0.113 nan 8.380 nan 0.000 0.507 60 M N 2.877 122.459 119.600 -0.030 0.000 2.550 60 M HA 0.515 4.993 4.480 -0.004 0.000 0.292 60 M C -2.371 173.903 176.300 -0.044 0.000 1.221 60 M CA -1.896 53.395 55.300 -0.015 0.000 0.873 60 M CB 2.654 35.238 32.600 -0.026 0.000 1.727 60 M HN 0.334 nan 8.290 nan 0.000 0.459 61 P HA 0.389 nan 4.420 nan 0.000 0.276 61 P C -0.506 176.765 177.300 -0.049 0.000 1.261 61 P CA -0.010 63.065 63.100 -0.041 0.000 0.800 61 P CB 0.582 32.258 31.700 -0.040 0.000 1.066 62 N N -1.808 116.863 118.700 -0.048 0.000 2.124 62 N HA -0.249 4.489 4.740 -0.004 0.000 0.216 62 N C 0.229 175.705 175.510 -0.057 0.000 0.473 62 N CA 2.045 55.067 53.050 -0.047 0.000 4.165 62 N CB -1.208 37.254 38.487 -0.041 0.000 0.769 62 N HN 0.612 nan 8.380 nan 0.000 0.240 63 M N 1.919 121.479 119.600 -0.067 0.000 2.182 63 M HA 0.213 4.691 4.480 -0.004 0.000 0.266 63 M C -1.681 174.557 176.300 -0.103 0.000 0.989 63 M CA -0.603 54.647 55.300 -0.082 0.000 1.003 63 M CB 1.376 33.933 32.600 -0.071 0.000 1.812 63 M HN 0.219 nan 8.290 nan 0.000 0.472 64 D N 3.222 123.533 120.400 -0.148 0.000 2.411 64 D HA 0.405 5.043 4.640 -0.004 0.000 0.251 64 D C 1.161 177.322 176.300 -0.232 0.000 1.201 64 D CA 0.081 53.952 54.000 -0.216 0.000 0.996 64 D CB 0.546 41.156 40.800 -0.317 0.000 1.101 64 D HN 0.626 nan 8.370 nan 0.000 0.504 65 G N -0.336 108.300 108.800 -0.273 0.000 2.491 65 G HA2 -0.286 3.672 3.960 -0.004 0.000 0.218 65 G HA3 -0.286 3.672 3.960 -0.004 0.000 0.218 65 G C 1.295 176.072 174.900 -0.205 0.000 1.180 65 G CA 1.216 46.205 45.100 -0.184 0.000 0.774 65 G HN 0.485 nan 8.290 nan 0.000 0.562 66 L N 0.808 121.788 121.223 -0.404 0.000 2.046 66 L HA 0.034 4.372 4.340 -0.004 0.000 0.208 66 L C 2.635 179.424 176.870 -0.136 0.000 1.077 66 L CA 2.692 57.401 54.840 -0.219 0.000 0.747 66 L CB -0.563 41.265 42.059 -0.386 0.000 0.896 66 L HN 0.496 nan 8.230 nan 0.000 0.432 67 E N -0.973 119.122 120.200 -0.176 0.000 2.208 67 E HA -0.223 4.124 4.350 -0.004 0.000 0.193 67 E C 2.095 178.641 176.600 -0.091 0.000 0.988 67 E CA 1.043 57.375 56.400 -0.112 0.000 0.828 67 E CB -0.205 29.423 29.700 -0.120 0.000 0.763 67 E HN 0.487 nan 8.360 nan 0.000 0.478 68 L N 0.564 121.725 121.223 -0.103 0.000 2.072 68 L HA -0.023 4.315 4.340 -0.004 0.000 0.205 68 L C 2.179 179.002 176.870 -0.079 0.000 1.079 68 L CA 1.398 56.185 54.840 -0.088 0.000 0.752 68 L CB -0.604 41.400 42.059 -0.092 0.000 0.906 68 L HN 0.364 nan 8.230 nan 0.000 0.436 69 L N -0.209 120.968 121.223 -0.077 0.000 2.046 69 L HA -0.185 4.153 4.340 -0.004 0.000 0.208 69 L C 2.364 179.204 176.870 -0.050 0.000 1.077 69 L CA 1.847 56.647 54.840 -0.067 0.000 0.747 69 L CB -0.745 41.283 42.059 -0.052 0.000 0.896 69 L HN 0.238 nan 8.230 nan 0.000 0.432 70 K N -1.072 119.304 120.400 -0.039 0.000 2.209 70 K HA -0.088 4.229 4.320 -0.004 0.000 0.204 70 K C 1.816 178.395 176.600 -0.035 0.000 1.048 70 K CA 1.668 57.938 56.287 -0.028 0.000 0.940 70 K CB -0.369 32.119 32.500 -0.020 0.000 0.729 70 K HN 0.443 nan 8.250 nan 0.000 0.451 71 T N 1.685 116.212 114.554 -0.045 0.000 2.812 71 T HA -0.006 4.342 4.350 -0.004 0.000 0.264 71 T C 1.959 176.632 174.700 -0.045 0.000 1.042 71 T CA 0.748 62.822 62.100 -0.043 0.000 1.140 71 T CB -0.085 68.754 68.868 -0.048 0.000 0.870 71 T HN 0.110 nan 8.240 nan 0.000 0.445 72 I N 0.721 121.257 120.570 -0.056 0.000 2.179 72 I HA -0.163 4.005 4.170 -0.004 0.000 0.242 72 I C 2.834 178.921 176.117 -0.050 0.000 1.088 72 I CA 1.052 62.316 61.300 -0.060 0.000 1.357 72 I CB -0.198 37.754 38.000 -0.081 0.000 1.051 72 I HN 0.044 nan 8.210 nan 0.000 0.409 73 R N 0.773 121.244 120.500 -0.048 0.000 2.096 73 R HA -0.072 4.266 4.340 -0.004 0.000 0.235 73 R C 2.114 178.396 176.300 -0.029 0.000 1.127 73 R CA 1.493 57.570 56.100 -0.039 0.000 0.968 73 R CB -0.741 29.538 30.300 -0.033 0.000 0.861 73 R HN 0.362 nan 8.270 nan 0.000 0.440 74 A N 0.875 123.679 122.820 -0.027 0.000 2.208 74 A HA -0.047 4.270 4.320 -0.004 0.000 0.209 74 A C 0.554 178.125 177.584 -0.020 0.000 1.161 74 A CA -0.028 51.997 52.037 -0.021 0.000 0.782 74 A CB -0.074 18.914 19.000 -0.019 0.000 0.816 74 A HN 0.072 nan 8.150 nan 0.000 0.477 75 D N -0.004 120.381 120.400 -0.024 0.000 2.325 75 D HA 0.328 4.966 4.640 -0.004 0.000 0.251 75 D C 1.478 177.767 176.300 -0.018 0.000 1.196 75 D CA 0.599 54.587 54.000 -0.021 0.000 0.866 75 D CB 1.349 42.134 40.800 -0.024 0.000 1.101 75 D HN 0.079 nan 8.370 nan 0.000 0.476 76 G N 3.797 112.589 108.800 -0.013 0.000 2.631 76 G HA2 -0.359 3.598 3.960 -0.004 0.000 0.219 76 G HA3 -0.359 3.598 3.960 -0.004 0.000 0.219 76 G C 1.371 176.265 174.900 -0.011 0.000 1.214 76 G CA 1.489 46.582 45.100 -0.011 0.000 0.785 76 G HN 0.642 nan 8.290 nan 0.000 0.596 77 A N -0.195 122.620 122.820 -0.008 0.000 2.019 77 A HA 0.171 4.489 4.320 -0.004 0.000 0.219 77 A C 2.227 179.807 177.584 -0.007 0.000 1.164 77 A CA 1.899 53.933 52.037 -0.005 0.000 0.644 77 A CB -0.208 18.793 19.000 0.001 0.000 0.805 77 A HN 0.479 nan 8.150 nan 0.000 0.449 78 M N -0.846 118.746 119.600 -0.015 0.000 2.300 78 M HA 0.064 4.542 4.480 -0.004 0.000 0.313 78 M C 1.529 177.805 176.300 -0.039 0.000 0.988 78 M CA 0.620 55.906 55.300 -0.023 0.000 1.012 78 M CB 0.495 33.079 32.600 -0.026 0.000 1.586 78 M HN 0.354 nan 8.290 nan 0.000 0.562 79 S N 1.244 116.925 115.700 -0.033 0.000 2.444 79 S HA -0.184 4.284 4.470 -0.004 0.000 0.244 79 S C 1.613 176.185 174.600 -0.046 0.000 1.025 79 S CA 1.485 59.663 58.200 -0.036 0.000 0.995 79 S CB -0.390 62.794 63.200 -0.026 0.000 0.781 79 S HN 0.560 nan 8.310 nan 0.000 0.496 80 A N -0.095 122.697 122.820 -0.047 0.000 2.430 80 A HA 0.577 4.894 4.320 -0.004 0.000 0.243 80 A C 0.333 177.865 177.584 -0.087 0.000 1.254 80 A CA -0.542 51.461 52.037 -0.056 0.000 0.914 80 A CB -0.048 18.930 19.000 -0.036 0.000 0.998 80 A HN 0.393 nan 8.150 nan 0.000 0.515 81 L N 1.800 122.960 121.223 -0.105 0.000 2.513 81 L HA 0.250 4.588 4.340 -0.004 0.000 0.272 81 L C -2.287 174.418 176.870 -0.275 0.000 1.187 81 L CA -1.696 53.045 54.840 -0.165 0.000 0.895 81 L CB 0.165 42.140 42.059 -0.139 0.000 1.147 81 L HN 0.060 nan 8.230 nan 0.000 0.483 82 P HA 0.144 nan 4.420 nan 0.000 0.269 82 P C -1.180 175.657 177.300 -0.771 0.000 1.209 82 P CA -0.091 62.613 63.100 -0.660 0.000 0.776 82 P CB 0.670 31.765 31.700 -1.008 0.000 0.876 83 V N 3.877 123.461 119.914 -0.551 0.000 2.488 83 V HA 0.239 4.357 4.120 -0.004 0.000 0.293 83 V C -0.457 175.464 176.094 -0.287 0.000 1.027 83 V CA -0.610 61.472 62.300 -0.364 0.000 0.862 83 V CB 1.605 33.285 31.823 -0.239 0.000 1.008 83 V HN 0.345 nan 8.190 nan 0.000 0.428 84 L N 5.806 126.935 121.223 -0.156 0.000 2.265 84 L HA 0.716 5.054 4.340 -0.004 0.000 0.289 84 L C -0.242 176.525 176.870 -0.173 0.000 1.033 84 L CA -0.148 54.647 54.840 -0.075 0.000 0.814 84 L CB 1.265 43.422 42.059 0.163 0.000 1.203 84 L HN 0.745 nan 8.230 nan 0.000 0.423 85 M N 5.193 124.551 119.600 -0.404 0.000 2.216 85 M HA 0.493 4.971 4.480 -0.004 0.000 0.356 85 M C -1.077 175.071 176.300 -0.253 0.000 1.205 85 M CA -0.039 54.946 55.300 -0.525 0.000 1.122 85 M CB 1.172 33.000 32.600 -1.287 0.000 1.571 85 M HN 0.381 nan 8.290 nan 0.000 0.464 86 V N 3.660 123.558 119.914 -0.028 0.000 2.459 86 V HA 0.745 4.862 4.120 -0.004 0.000 0.295 86 V C -0.109 176.151 176.094 0.277 0.000 1.029 86 V CA -0.617 61.780 62.300 0.162 0.000 0.874 86 V CB 1.416 33.370 31.823 0.219 0.000 0.985 86 V HN 0.885 nan 8.190 nan 0.000 0.438 87 T N 2.491 117.242 114.554 0.329 0.000 2.883 87 T HA 0.662 5.010 4.350 -0.004 0.000 0.301 87 T C 0.528 175.350 174.700 0.203 0.000 1.158 87 T CA 0.412 62.703 62.100 0.318 0.000 1.007 87 T CB 2.055 71.165 68.868 0.403 0.000 1.186 87 T HN 0.780 nan 8.240 nan 0.000 0.499 88 A N 1.601 124.510 122.820 0.147 0.000 2.267 88 A HA 0.472 4.790 4.320 -0.004 0.000 0.213 88 A C 0.539 178.151 177.584 0.046 0.000 1.192 88 A CA 0.190 52.277 52.037 0.082 0.000 0.851 88 A CB 0.023 19.052 19.000 0.049 0.000 0.881 88 A HN 0.686 nan 8.150 nan 0.000 0.494 89 E N -0.133 120.082 120.200 0.025 0.000 2.349 89 E HA 0.493 4.841 4.350 -0.004 0.000 0.290 89 E C -0.879 175.641 176.600 -0.132 0.000 0.901 89 E CA -0.544 55.834 56.400 -0.036 0.000 0.800 89 E CB 1.593 31.277 29.700 -0.027 0.000 1.303 89 E HN 0.296 nan 8.360 nan 0.000 0.397 90 A N 4.354 127.071 122.820 -0.171 0.000 2.546 90 A HA 0.234 4.552 4.320 -0.004 0.000 0.243 90 A C -0.313 177.085 177.584 -0.310 0.000 1.063 90 A CA 0.533 52.377 52.037 -0.321 0.000 0.757 90 A CB 0.285 19.131 19.000 -0.258 0.000 0.991 90 A HN 0.515 nan 8.150 nan 0.000 0.503 91 K N 1.729 121.875 120.400 -0.423 0.000 2.535 91 K HA 0.190 4.508 4.320 -0.004 0.000 0.250 91 K C 0.628 177.014 176.600 -0.357 0.000 0.948 91 K CA -0.654 55.451 56.287 -0.303 0.000 0.796 91 K CB 2.145 34.513 32.500 -0.220 0.000 1.216 91 K HN 0.782 nan 8.250 nan 0.000 0.432 92 K N 1.905 122.158 120.400 -0.245 0.000 2.074 92 K HA -0.224 4.093 4.320 -0.004 0.000 0.209 92 K C 0.573 177.058 176.600 -0.191 0.000 1.048 92 K CA 2.047 58.202 56.287 -0.219 0.000 0.926 92 K CB 0.283 32.699 32.500 -0.139 0.000 0.713 92 K HN 0.457 nan 8.250 nan 0.000 0.444 93 E N 0.770 120.887 120.200 -0.139 0.000 2.153 93 E HA -0.133 4.215 4.350 -0.004 0.000 0.194 93 E C 1.753 178.304 176.600 -0.081 0.000 0.988 93 E CA 1.233 57.590 56.400 -0.072 0.000 0.811 93 E CB -0.193 29.496 29.700 -0.018 0.000 0.746 93 E HN 0.390 nan 8.360 nan 0.000 0.466 94 N N 0.341 118.912 118.700 -0.215 0.000 2.106 94 N HA -0.055 4.683 4.740 -0.004 0.000 0.188 94 N C 1.846 177.134 175.510 -0.370 0.000 1.029 94 N CA 0.891 53.717 53.050 -0.374 0.000 0.848 94 N CB -0.219 37.766 38.487 -0.838 0.000 1.007 94 N HN 0.189 nan 8.380 nan 0.000 0.423 95 I N 0.823 121.040 120.570 -0.589 0.000 2.286 95 I HA -0.205 3.962 4.170 -0.004 0.000 0.248 95 I C 1.952 178.023 176.117 -0.076 0.000 1.115 95 I CA 0.934 61.920 61.300 -0.522 0.000 1.392 95 I CB -0.156 37.428 38.000 -0.693 0.000 1.065 95 I HN 0.059 nan 8.210 nan 0.000 0.418 96 I N 0.458 120.978 120.570 -0.085 0.000 2.286 96 I HA -0.230 3.937 4.170 -0.004 0.000 0.245 96 I C 2.794 178.958 176.117 0.078 0.000 1.104 96 I CA 1.105 62.407 61.300 0.003 0.000 1.397 96 I CB -0.378 37.610 38.000 -0.020 0.000 1.072 96 I HN 0.164 nan 8.210 nan 0.000 0.417 97 A N 0.890 123.781 122.820 0.119 0.000 1.851 97 A HA -0.223 4.095 4.320 -0.004 0.000 0.216 97 A C 2.538 180.272 177.584 0.249 0.000 1.195 97 A CA 2.077 54.234 52.037 0.200 0.000 0.622 97 A CB -1.028 18.159 19.000 0.311 0.000 0.831 97 A HN 0.419 nan 8.150 nan 0.000 0.444 98 A N -0.316 122.715 122.820 0.351 0.000 1.933 98 A HA 0.137 4.454 4.320 -0.004 0.000 0.218 98 A C 2.501 180.216 177.584 0.219 0.000 1.175 98 A CA 2.215 54.466 52.037 0.357 0.000 0.628 98 A CB -1.044 18.247 19.000 0.485 0.000 0.814 98 A HN 1.128 nan 8.150 nan 0.000 0.444 99 A N -0.331 122.614 122.820 0.209 0.000 1.883 99 A HA -0.255 4.063 4.320 -0.004 0.000 0.217 99 A C 2.122 179.756 177.584 0.084 0.000 1.186 99 A CA 1.755 53.872 52.037 0.133 0.000 0.624 99 A CB -0.643 18.417 19.000 0.101 0.000 0.822 99 A HN 0.684 nan 8.150 nan 0.000 0.444 100 Q N -0.855 118.995 119.800 0.084 0.000 2.172 100 Q HA 0.052 4.390 4.340 -0.004 0.000 0.200 100 Q C 2.156 178.189 176.000 0.054 0.000 0.964 100 Q CA 1.067 56.906 55.803 0.060 0.000 0.855 100 Q CB -0.294 28.479 28.738 0.058 0.000 0.918 100 Q HN 0.663 nan 8.270 nan 0.000 0.444 101 A N 0.476 123.339 122.820 0.071 0.000 2.169 101 A HA 0.272 4.590 4.320 -0.004 0.000 0.212 101 A C 1.482 179.081 177.584 0.024 0.000 1.153 101 A CA 0.882 52.949 52.037 0.051 0.000 0.756 101 A CB -0.135 18.909 19.000 0.073 0.000 0.813 101 A HN 0.455 nan 8.150 nan 0.000 0.471 102 G N -1.793 107.023 108.800 0.025 0.000 2.141 102 G HA2 0.192 4.150 3.960 -0.004 0.000 0.195 102 G HA3 0.192 4.150 3.960 -0.004 0.000 0.195 102 G C 0.295 175.173 174.900 -0.036 0.000 1.012 102 G CA 0.101 45.199 45.100 -0.004 0.000 0.696 102 G HN 1.497 nan 8.290 nan 0.000 0.508 103 A N 0.108 122.908 122.820 -0.034 0.000 2.540 103 A HA 0.644 4.961 4.320 -0.004 0.000 0.239 103 A C 1.601 179.118 177.584 -0.112 0.000 1.061 103 A CA 1.229 53.196 52.037 -0.118 0.000 0.758 103 A CB 0.367 19.254 19.000 -0.189 0.000 0.991 103 A HN 1.050 nan 8.150 nan 0.000 0.502 104 S N 0.899 116.501 115.700 -0.162 0.000 2.436 104 S HA 0.339 4.807 4.470 -0.004 0.000 0.228 104 S C 0.985 175.542 174.600 -0.072 0.000 1.014 104 S CA 0.900 59.023 58.200 -0.127 0.000 0.950 104 S CB -0.090 62.984 63.200 -0.211 0.000 0.784 104 S HN 1.557 nan 8.310 nan 0.000 0.504 105 G N -0.789 107.948 108.800 -0.104 0.000 2.342 105 G HA2 0.457 4.415 3.960 -0.004 0.000 0.297 105 G HA3 0.457 4.415 3.960 -0.004 0.000 0.297 105 G C -2.427 172.384 174.900 -0.148 0.000 1.313 105 G CA -1.020 44.076 45.100 -0.007 0.000 0.830 105 G HN 0.209 nan 8.290 nan 0.000 0.506 106 W N -1.098 120.162 121.300 -0.067 0.000 3.032 106 W HA 0.696 5.356 4.660 0.001 0.000 0.335 106 W C -0.672 175.778 176.519 -0.115 0.000 1.154 106 W CA -0.787 56.508 57.345 -0.082 0.000 1.204 106 W CB 2.451 31.849 29.460 -0.103 0.000 1.416 106 W HN 0.469 nan 8.180 nan 0.000 0.521 107 V N 3.220 123.214 119.914 0.133 0.000 2.760 107 V HA 0.663 4.781 4.120 -0.004 0.000 0.309 107 V C -1.490 174.666 176.094 0.104 0.000 1.077 107 V CA -0.989 61.277 62.300 -0.056 0.000 0.910 107 V CB 2.129 33.686 31.823 -0.443 0.000 1.008 107 V HN 0.298 nan 8.190 nan 0.000 0.424 108 V N 7.506 127.493 119.914 0.121 0.000 2.370 108 V HA 0.443 4.561 4.120 -0.004 0.000 0.279 108 V C 0.203 176.468 176.094 0.284 0.000 1.029 108 V CA -0.657 61.744 62.300 0.169 0.000 0.870 108 V CB 1.514 33.386 31.823 0.082 0.000 0.984 108 V HN 0.961 nan 8.190 nan 0.000 0.451 109 K N 5.860 126.433 120.400 0.287 0.000 2.087 109 K HA 0.692 5.010 4.320 -0.004 0.000 0.255 109 K C -2.718 173.933 176.600 0.085 0.000 0.988 109 K CA -1.704 54.734 56.287 0.251 0.000 0.915 109 K CB 0.549 33.131 32.500 0.138 0.000 1.043 109 K HN 0.325 nan 8.250 nan 0.000 0.457 110 P HA 0.186 nan 4.420 nan 0.000 0.274 110 P C -1.139 176.186 177.300 0.043 0.000 1.237 110 P CA -0.369 62.677 63.100 -0.090 0.000 0.793 110 P CB 0.192 31.833 31.700 -0.099 0.000 0.977 111 F N -2.512 117.434 119.950 -0.007 0.000 2.626 111 F HA 0.725 5.249 4.527 -0.005 0.000 0.311 111 F C -0.155 175.641 175.800 -0.008 0.000 1.088 111 F CA -1.075 56.923 58.000 -0.004 0.000 0.949 111 F CB 0.633 39.635 39.000 0.003 0.000 1.322 111 F HN 0.349 nan 8.300 nan 0.000 0.461 112 T N -1.468 113.237 114.554 0.252 0.000 2.897 112 T HA 0.670 5.018 4.350 -0.004 0.000 0.278 112 T C 0.902 175.730 174.700 0.213 0.000 0.981 112 T CA -0.182 62.005 62.100 0.144 0.000 0.973 112 T CB 1.413 70.332 68.868 0.085 0.000 1.092 112 T HN 1.092 nan 8.240 nan 0.000 0.543 113 A N 0.317 123.210 122.820 0.120 0.000 1.929 113 A HA 0.330 4.648 4.320 -0.004 0.000 0.216 113 A C 2.590 180.222 177.584 0.081 0.000 1.176 113 A CA 1.448 53.549 52.037 0.106 0.000 0.628 113 A CB -1.511 17.527 19.000 0.062 0.000 0.816 113 A HN 1.201 nan 8.150 nan 0.000 0.444 114 A N -0.704 122.155 122.820 0.065 0.000 1.883 114 A HA -0.121 4.196 4.320 -0.004 0.000 0.217 114 A C 2.316 179.924 177.584 0.040 0.000 1.186 114 A CA 2.408 54.473 52.037 0.046 0.000 0.624 114 A CB -1.286 17.738 19.000 0.040 0.000 0.822 114 A HN 0.412 nan 8.150 nan 0.000 0.444 115 T N -0.080 114.508 114.554 0.056 0.000 2.737 115 T HA -0.120 4.228 4.350 -0.004 0.000 0.265 115 T C 1.848 176.518 174.700 -0.051 0.000 1.038 115 T CA 1.503 63.616 62.100 0.022 0.000 1.144 115 T CB -0.378 68.529 68.868 0.064 0.000 0.866 115 T HN 0.336 nan 8.240 nan 0.000 0.434 116 L N 1.238 122.441 121.223 -0.032 0.000 2.131 116 L HA -0.005 4.333 4.340 -0.004 0.000 0.210 116 L C 2.362 179.172 176.870 -0.101 0.000 1.092 116 L CA 1.813 56.566 54.840 -0.146 0.000 0.759 116 L CB -0.458 41.595 42.059 -0.010 0.000 0.903 116 L HN 0.269 nan 8.230 nan 0.000 0.435 117 E N -0.736 119.452 120.200 -0.020 0.000 2.072 117 E HA -0.258 4.090 4.350 -0.004 0.000 0.190 117 E C 2.070 178.667 176.600 -0.004 0.000 0.982 117 E CA 0.976 57.383 56.400 0.012 0.000 0.803 117 E CB -0.119 29.614 29.700 0.055 0.000 0.755 117 E HN 0.673 nan 8.360 nan 0.000 0.453 118 E N 0.313 120.506 120.200 -0.011 0.000 2.110 118 E HA -0.219 4.129 4.350 -0.004 0.000 0.193 118 E C 1.827 178.405 176.600 -0.037 0.000 0.988 118 E CA 0.889 57.284 56.400 -0.008 0.000 0.804 118 E CB 0.184 29.883 29.700 -0.003 0.000 0.745 118 E HN 0.002 nan 8.360 nan 0.000 0.458 119 K N 0.740 121.092 120.400 -0.079 0.000 2.002 119 K HA -0.125 4.193 4.320 -0.004 0.000 0.209 119 K C 2.323 178.839 176.600 -0.139 0.000 1.048 119 K CA 0.908 57.133 56.287 -0.103 0.000 0.930 119 K CB -0.779 31.630 32.500 -0.152 0.000 0.714 119 K HN 0.263 nan 8.250 nan 0.000 0.438 120 L N 1.366 122.451 121.223 -0.230 0.000 1.989 120 L HA -0.243 4.095 4.340 -0.004 0.000 0.211 120 L C 2.108 178.740 176.870 -0.398 0.000 1.071 120 L CA 1.264 55.818 54.840 -0.478 0.000 0.749 120 L CB -0.608 41.163 42.059 -0.480 0.000 0.890 120 L HN 0.226 nan 8.230 nan 0.000 0.431 121 N N 0.281 118.936 118.700 -0.076 0.000 2.061 121 N HA -0.243 4.495 4.740 -0.004 0.000 0.193 121 N C 1.770 177.331 175.510 0.085 0.000 1.030 121 N CA 1.397 54.514 53.050 0.111 0.000 0.856 121 N CB -0.286 38.270 38.487 0.115 0.000 1.023 121 N HN 0.296 nan 8.380 nan 0.000 0.424 122 K N 0.764 121.177 120.400 0.021 0.000 2.063 122 K HA -0.032 4.285 4.320 -0.004 0.000 0.208 122 K C 2.083 178.703 176.600 0.033 0.000 1.048 122 K CA 0.844 57.148 56.287 0.029 0.000 0.928 122 K CB -0.061 32.445 32.500 0.010 0.000 0.713 122 K HN 0.116 nan 8.250 nan 0.000 0.442 123 I N 0.188 120.749 120.570 -0.015 0.000 2.163 123 I HA -0.249 3.918 4.170 -0.004 0.000 0.240 123 I C 1.939 178.119 176.117 0.104 0.000 1.081 123 I CA 0.933 62.233 61.300 0.000 0.000 1.353 123 I CB -0.355 37.634 38.000 -0.018 0.000 1.054 123 I HN 0.071 nan 8.210 nan 0.000 0.407 124 F N 1.375 121.407 119.950 0.136 0.000 2.192 124 F HA -0.265 4.261 4.527 -0.003 0.000 0.301 124 F C 2.577 178.422 175.800 0.075 0.000 1.079 124 F CA 1.800 59.869 58.000 0.115 0.000 1.303 124 F CB -0.869 38.202 39.000 0.118 0.000 1.024 124 F HN 0.267 nan 8.300 nan 0.000 0.494 125 E N 0.364 120.712 120.200 0.247 0.000 2.086 125 E HA -0.173 4.175 4.350 -0.004 0.000 0.190 125 E C 2.145 178.806 176.600 0.103 0.000 0.975 125 E CA 0.791 57.281 56.400 0.150 0.000 0.813 125 E CB -0.200 29.571 29.700 0.118 0.000 0.768 125 E HN 0.281 nan 8.360 nan 0.000 0.457 126 K N -0.061 120.390 120.400 0.086 0.000 2.515 126 K HA -0.044 4.274 4.320 -0.004 0.000 0.196 126 K C 1.230 177.864 176.600 0.057 0.000 1.038 126 K CA 0.324 56.645 56.287 0.057 0.000 0.967 126 K CB 0.182 32.708 32.500 0.042 0.000 0.780 126 K HN 0.164 nan 8.250 nan 0.000 0.483 127 L N -0.615 120.658 121.223 0.083 0.000 2.640 127 L HA 0.226 4.564 4.340 -0.004 0.000 0.230 127 L C 0.871 177.786 176.870 0.074 0.000 1.123 127 L CA 0.506 55.393 54.840 0.079 0.000 0.900 127 L CB 0.793 42.924 42.059 0.121 0.000 1.146 127 L HN 0.285 nan 8.230 nan 0.000 0.484 128 G N -0.018 108.827 108.800 0.074 0.000 2.258 128 G HA2 -0.332 3.626 3.960 -0.004 0.000 0.274 128 G HA3 -0.332 3.626 3.960 -0.004 0.000 0.274 128 G C 0.454 175.390 174.900 0.060 0.000 1.021 128 G CA 0.742 45.876 45.100 0.057 0.000 0.798 128 G HN 0.297 nan 8.290 nan 0.000 0.507 129 M N 0.000 119.658 119.600 0.096 0.000 2.572 129 M HA 0.000 4.478 4.480 -0.004 0.000 0.227 129 M CA 0.000 55.345 55.300 0.074 0.000 0.988 129 M CB 0.000 32.684 32.600 0.140 0.000 1.302 129 M HN 0.000 nan 8.290 nan 0.000 0.411