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 1p8c_1_C DATA FIRST_RESID 2 DATA SEQUENCE EYKKFVEARR ELNEKVLSRG TLNTKRFFNL DSAVYRPGKL DVKTKELMGL DATA SEQUENCE VASTVLRCDD CIRYHLVRCV QEGASDEEIF EALDIALVVG GSIVIPHLRR DATA SEQUENCE AVGFLEELRE MEKNGETIS 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.803 176.600 0.339 0.000 1.382 2 E CA 0.000 56.535 56.400 0.225 0.000 0.976 2 E CB 0.000 29.817 29.700 0.194 0.000 0.812 3 Y N 3.156 123.627 120.300 0.284 0.000 2.114 3 Y HA -0.175 4.371 4.550 -0.006 0.000 0.282 3 Y C 1.795 177.887 175.900 0.321 0.000 1.165 3 Y CA 2.139 60.473 58.100 0.389 0.000 1.148 3 Y CB 0.127 38.672 38.460 0.142 0.000 0.972 3 Y HN -0.148 nan 8.280 nan 0.000 0.504 4 K N -0.083 120.355 120.400 0.063 0.000 2.362 4 K HA -0.112 4.203 4.320 -0.007 0.000 0.200 4 K C 1.891 178.459 176.600 -0.052 0.000 1.046 4 K CA 0.933 57.167 56.287 -0.088 0.000 0.952 4 K CB 0.009 32.539 32.500 0.049 0.000 0.753 4 K HN 0.248 nan 8.250 nan 0.000 0.466 5 K N 0.520 120.948 120.400 0.047 0.000 2.062 5 K HA -0.099 4.216 4.320 -0.007 0.000 0.205 5 K C 1.879 178.501 176.600 0.037 0.000 1.051 5 K CA 0.954 57.271 56.287 0.050 0.000 0.941 5 K CB -0.436 32.121 32.500 0.095 0.000 0.719 5 K HN 0.091 nan 8.250 nan 0.000 0.440 6 F N 2.346 122.258 119.950 -0.064 0.000 1.983 6 F HA -0.220 4.303 4.527 -0.007 0.000 0.295 6 F C 2.167 177.898 175.800 -0.115 0.000 1.197 6 F CA 1.197 59.148 58.000 -0.081 0.000 1.165 6 F CB -0.885 38.086 39.000 -0.049 0.000 0.970 6 F HN -0.274 nan 8.300 nan 0.000 0.488 7 V N 1.666 121.214 119.914 -0.610 0.000 2.418 7 V HA -0.406 3.709 4.120 -0.007 0.000 0.258 7 V C 2.361 178.217 176.094 -0.398 0.000 1.088 7 V CA 2.512 64.454 62.300 -0.598 0.000 1.091 7 V CB -1.477 30.096 31.823 -0.417 0.000 0.669 7 V HN 0.703 nan 8.190 nan 0.000 0.461 8 E N 1.001 121.030 120.200 -0.285 0.000 2.051 8 E HA -0.086 4.260 4.350 -0.007 0.000 0.189 8 E C 2.160 178.659 176.600 -0.169 0.000 0.979 8 E CA 1.192 57.486 56.400 -0.177 0.000 0.803 8 E CB -0.509 29.124 29.700 -0.112 0.000 0.761 8 E HN 0.476 nan 8.360 nan 0.000 0.451 9 A N 1.369 124.078 122.820 -0.185 0.000 1.969 9 A HA -0.100 4.215 4.320 -0.007 0.000 0.218 9 A C 2.288 179.767 177.584 -0.174 0.000 1.169 9 A CA 1.355 53.307 52.037 -0.141 0.000 0.635 9 A CB -0.555 18.388 19.000 -0.096 0.000 0.810 9 A HN 0.229 nan 8.150 nan 0.000 0.445 10 R N 0.210 120.524 120.500 -0.310 0.000 2.061 10 R HA -0.191 4.145 4.340 -0.007 0.000 0.230 10 R C 2.579 178.781 176.300 -0.164 0.000 1.140 10 R CA 1.770 57.700 56.100 -0.284 0.000 0.940 10 R CB -0.368 29.630 30.300 -0.504 0.000 0.839 10 R HN 0.670 nan 8.270 nan 0.000 0.429 11 R N 0.412 120.811 120.500 -0.168 0.000 2.103 11 R HA -0.157 4.179 4.340 -0.007 0.000 0.242 11 R C 1.653 177.911 176.300 -0.069 0.000 1.142 11 R CA 1.689 57.732 56.100 -0.094 0.000 0.960 11 R CB -0.501 29.748 30.300 -0.086 0.000 0.858 11 R HN 0.251 nan 8.270 nan 0.000 0.439 12 E N 1.438 121.591 120.200 -0.079 0.000 1.992 12 E HA -0.166 4.180 4.350 -0.007 0.000 0.202 12 E C 2.272 178.845 176.600 -0.044 0.000 1.007 12 E CA 1.683 58.048 56.400 -0.057 0.000 0.857 12 E CB -0.500 29.165 29.700 -0.058 0.000 0.796 12 E HN 0.384 nan 8.360 nan 0.000 0.486 13 L N 1.305 122.504 121.223 -0.041 0.000 2.081 13 L HA -0.240 4.096 4.340 -0.007 0.000 0.212 13 L C 2.212 179.080 176.870 -0.003 0.000 1.080 13 L CA 1.057 55.885 54.840 -0.020 0.000 0.754 13 L CB -0.687 41.365 42.059 -0.011 0.000 0.893 13 L HN 0.104 nan 8.230 nan 0.000 0.433 14 N N -0.003 118.705 118.700 0.013 0.000 2.104 14 N HA -0.216 4.520 4.740 -0.007 0.000 0.190 14 N C 1.788 177.277 175.510 -0.035 0.000 1.024 14 N CA 1.255 54.345 53.050 0.067 0.000 0.853 14 N CB -0.155 38.395 38.487 0.105 0.000 1.008 14 N HN 0.376 nan 8.380 nan 0.000 0.424 15 E N 0.859 121.035 120.200 -0.040 0.000 2.038 15 E HA -0.187 4.158 4.350 -0.007 0.000 0.195 15 E C 1.552 178.107 176.600 -0.075 0.000 1.000 15 E CA 1.208 57.572 56.400 -0.059 0.000 0.803 15 E CB 0.100 29.774 29.700 -0.043 0.000 0.750 15 E HN 0.314 nan 8.360 nan 0.000 0.448 16 K N 0.101 120.466 120.400 -0.058 0.000 2.001 16 K HA -0.181 4.134 4.320 -0.007 0.000 0.214 16 K C 2.236 178.788 176.600 -0.080 0.000 1.050 16 K CA 1.739 57.993 56.287 -0.056 0.000 0.934 16 K CB -0.419 32.058 32.500 -0.039 0.000 0.718 16 K HN 0.029 nan 8.250 nan 0.000 0.443 17 V N 2.341 122.203 119.914 -0.087 0.000 2.233 17 V HA -0.314 3.802 4.120 -0.007 0.000 0.252 17 V C 2.363 178.322 176.094 -0.224 0.000 1.063 17 V CA 1.981 64.203 62.300 -0.130 0.000 1.032 17 V CB -0.612 31.144 31.823 -0.112 0.000 0.645 17 V HN 0.302 nan 8.190 nan 0.000 0.446 18 L N -0.121 120.914 121.223 -0.312 0.000 2.017 18 L HA -0.186 4.150 4.340 -0.007 0.000 0.208 18 L C 2.730 179.497 176.870 -0.171 0.000 1.073 18 L CA 1.807 56.460 54.840 -0.312 0.000 0.745 18 L CB -0.948 40.927 42.059 -0.306 0.000 0.894 18 L HN 0.499 nan 8.230 nan 0.000 0.432 19 S N 0.724 116.348 115.700 -0.126 0.000 2.456 19 S HA -0.281 4.185 4.470 -0.007 0.000 0.232 19 S C 1.908 176.463 174.600 -0.075 0.000 1.046 19 S CA 1.671 59.821 58.200 -0.083 0.000 1.175 19 S CB -0.254 62.907 63.200 -0.065 0.000 1.129 19 S HN 0.359 nan 8.310 nan 0.000 0.420 20 R N 1.393 121.851 120.500 -0.070 0.000 2.328 20 R HA 0.147 4.482 4.340 -0.007 0.000 0.206 20 R C 1.280 177.540 176.300 -0.066 0.000 0.990 20 R CA 0.204 56.269 56.100 -0.057 0.000 1.085 20 R CB -0.563 29.710 30.300 -0.045 0.000 0.998 20 R HN 0.525 nan 8.270 nan 0.000 0.484 21 G N -0.241 108.503 108.800 -0.094 0.000 2.514 21 G HA2 0.131 4.087 3.960 -0.007 0.000 0.245 21 G HA3 0.131 4.087 3.960 -0.007 0.000 0.245 21 G C -0.116 174.740 174.900 -0.073 0.000 1.488 21 G CA -0.064 44.973 45.100 -0.106 0.000 1.063 21 G HN 0.091 nan 8.290 nan 0.000 0.557 22 T N -1.114 113.398 114.554 -0.070 0.000 2.838 22 T HA 0.290 4.636 4.350 -0.007 0.000 0.292 22 T C 1.197 175.877 174.700 -0.033 0.000 1.113 22 T CA -0.665 61.411 62.100 -0.040 0.000 1.008 22 T CB 1.743 70.597 68.868 -0.023 0.000 1.259 22 T HN 0.275 nan 8.240 nan 0.000 0.520 23 L N 1.244 122.459 121.223 -0.013 0.000 2.275 23 L HA -0.059 4.277 4.340 -0.007 0.000 0.215 23 L C 1.702 178.587 176.870 0.025 0.000 1.119 23 L CA 1.208 56.048 54.840 -0.001 0.000 0.790 23 L CB -0.162 41.899 42.059 0.004 0.000 0.919 23 L HN 0.513 nan 8.230 nan 0.000 0.443 24 N N -0.671 118.049 118.700 0.033 0.000 2.207 24 N HA -0.116 4.619 4.740 -0.007 0.000 0.182 24 N C 1.655 177.238 175.510 0.121 0.000 1.020 24 N CA 1.807 54.901 53.050 0.075 0.000 0.858 24 N CB -0.444 38.077 38.487 0.058 0.000 0.991 24 N HN 0.298 nan 8.380 nan 0.000 0.427 25 T N 2.038 116.627 114.554 0.058 0.000 2.635 25 T HA -0.130 4.216 4.350 -0.007 0.000 0.267 25 T C 1.849 176.595 174.700 0.076 0.000 1.040 25 T CA 1.334 63.468 62.100 0.056 0.000 1.156 25 T CB -0.158 68.642 68.868 -0.113 0.000 0.863 25 T HN 0.314 nan 8.240 nan 0.000 0.430 26 K N 0.612 120.996 120.400 -0.026 0.000 2.097 26 K HA -0.005 4.311 4.320 -0.007 0.000 0.206 26 K C 2.650 179.328 176.600 0.130 0.000 1.049 26 K CA 0.974 57.258 56.287 -0.005 0.000 0.933 26 K CB -0.136 32.344 32.500 -0.034 0.000 0.717 26 K HN 0.201 nan 8.250 nan 0.000 0.442 27 R N -0.287 120.296 120.500 0.138 0.000 2.092 27 R HA -0.070 4.265 4.340 -0.007 0.000 0.231 27 R C 2.087 178.493 176.300 0.177 0.000 1.119 27 R CA 1.125 57.304 56.100 0.131 0.000 0.970 27 R CB -0.195 30.167 30.300 0.102 0.000 0.864 27 R HN 0.138 nan 8.270 nan 0.000 0.440 28 F N 0.182 120.221 119.950 0.147 0.000 2.084 28 F HA -0.181 4.341 4.527 -0.007 0.000 0.296 28 F C 1.628 177.539 175.800 0.186 0.000 1.111 28 F CA 1.409 59.498 58.000 0.149 0.000 1.224 28 F CB -0.256 38.846 39.000 0.171 0.000 0.991 28 F HN -0.133 nan 8.300 nan 0.000 0.471 29 F N 1.206 121.285 119.950 0.214 0.000 2.087 29 F HA -0.281 4.242 4.527 -0.007 0.000 0.299 29 F C 2.247 178.049 175.800 0.002 0.000 1.100 29 F CA 2.082 60.143 58.000 0.101 0.000 1.226 29 F CB -1.594 37.454 39.000 0.079 0.000 0.983 29 F HN 0.084 nan 8.300 nan 0.000 0.479 30 N N -0.306 118.509 118.700 0.192 0.000 2.166 30 N HA -0.192 4.544 4.740 -0.007 0.000 0.186 30 N C 1.744 177.256 175.510 0.003 0.000 1.019 30 N CA 0.702 53.803 53.050 0.084 0.000 0.856 30 N CB -0.263 38.264 38.487 0.066 0.000 0.993 30 N HN 0.086 nan 8.380 nan 0.000 0.426 31 L N 1.385 122.562 121.223 -0.077 0.000 2.141 31 L HA -0.115 4.220 4.340 -0.007 0.000 0.209 31 L C 1.693 178.439 176.870 -0.207 0.000 1.094 31 L CA 1.636 56.371 54.840 -0.175 0.000 0.763 31 L CB -0.590 41.294 42.059 -0.292 0.000 0.908 31 L HN 0.086 nan 8.230 nan 0.000 0.437 32 D N -1.964 118.297 120.400 -0.233 0.000 2.218 32 D HA -0.182 4.453 4.640 -0.007 0.000 0.204 32 D C 2.297 178.667 176.300 0.117 0.000 0.976 32 D CA 1.262 55.191 54.000 -0.119 0.000 0.853 32 D CB 0.201 40.905 40.800 -0.160 0.000 0.939 32 D HN 0.341 nan 8.370 nan 0.000 0.481 33 S N -1.043 114.708 115.700 0.084 0.000 2.387 33 S HA 0.120 4.586 4.470 -0.007 0.000 0.221 33 S C 2.136 176.833 174.600 0.162 0.000 1.041 33 S CA 0.926 59.232 58.200 0.177 0.000 0.959 33 S CB -0.442 62.825 63.200 0.112 0.000 0.843 33 S HN 0.270 nan 8.310 nan 0.000 0.488 34 A N 1.109 123.961 122.820 0.053 0.000 1.940 34 A HA -0.041 4.275 4.320 -0.007 0.000 0.219 34 A C 2.340 179.906 177.584 -0.030 0.000 1.176 34 A CA 1.758 53.804 52.037 0.016 0.000 0.631 34 A CB -1.296 17.693 19.000 -0.018 0.000 0.814 34 A HN 0.607 nan 8.150 nan 0.000 0.446 35 V N -1.487 118.352 119.914 -0.125 0.000 2.913 35 V HA -0.186 3.930 4.120 -0.007 0.000 0.260 35 V C 1.827 177.707 176.094 -0.357 0.000 1.098 35 V CA 1.605 63.739 62.300 -0.276 0.000 1.121 35 V CB -0.771 30.808 31.823 -0.407 0.000 0.714 35 V HN 0.676 nan 8.190 nan 0.000 0.487 36 Y N 0.251 120.571 120.300 0.032 0.000 2.482 36 Y HA 0.312 4.858 4.550 -0.007 0.000 0.270 36 Y C 1.613 177.540 175.900 0.045 0.000 1.152 36 Y CA -0.360 57.773 58.100 0.056 0.000 1.292 36 Y CB -0.107 38.425 38.460 0.120 0.000 1.070 36 Y HN 0.181 nan 8.280 nan 0.000 0.528 37 R N 1.022 121.596 120.500 0.124 0.000 2.774 37 R HA 0.108 4.444 4.340 -0.007 0.000 0.269 37 R C -2.399 173.934 176.300 0.055 0.000 1.068 37 R CA -1.676 54.477 56.100 0.087 0.000 1.180 37 R CB -0.534 29.801 30.300 0.058 0.000 1.077 37 R HN -0.089 nan 8.270 nan 0.000 0.513 38 P HA 0.006 nan 4.420 nan 0.000 0.264 38 P C -0.350 176.960 177.300 0.018 0.000 1.183 38 P CA 0.380 63.500 63.100 0.033 0.000 0.763 38 P CB 0.826 32.544 31.700 0.031 0.000 0.807 39 G N 1.731 110.539 108.800 0.013 0.000 2.694 39 G HA2 0.203 4.159 3.960 -0.007 0.000 0.246 39 G HA3 0.203 4.159 3.960 -0.007 0.000 0.246 39 G C 0.195 175.098 174.900 0.004 0.000 1.205 39 G CA -0.462 44.640 45.100 0.004 0.000 0.891 39 G HN 0.102 nan 8.290 nan 0.000 0.515 40 K N -0.598 119.802 120.400 -0.000 0.000 2.281 40 K HA 0.137 4.452 4.320 -0.007 0.000 0.203 40 K C 0.893 177.495 176.600 0.003 0.000 1.046 40 K CA 0.712 57.000 56.287 0.001 0.000 0.938 40 K CB -0.511 31.987 32.500 -0.003 0.000 0.737 40 K HN 0.297 nan 8.250 nan 0.000 0.458 41 L N 1.884 123.109 121.223 0.005 0.000 2.317 41 L HA 0.229 4.565 4.340 -0.007 0.000 0.281 41 L C 0.204 177.085 176.870 0.019 0.000 1.024 41 L CA -1.100 53.746 54.840 0.010 0.000 0.810 41 L CB 1.417 43.480 42.059 0.007 0.000 1.240 41 L HN 0.160 nan 8.230 nan 0.000 0.427 42 D N 1.765 122.179 120.400 0.022 0.000 2.371 42 D HA -0.029 4.606 4.640 -0.007 0.000 0.242 42 D C 1.019 177.345 176.300 0.043 0.000 1.218 42 D CA -0.516 53.501 54.000 0.028 0.000 0.945 42 D CB 2.078 42.892 40.800 0.023 0.000 1.137 42 D HN 0.292 nan 8.370 nan 0.000 0.464 43 V N 0.603 120.547 119.914 0.049 0.000 2.515 43 V HA -0.247 3.869 4.120 -0.007 0.000 0.250 43 V C 2.562 178.697 176.094 0.068 0.000 1.058 43 V CA 2.366 64.709 62.300 0.071 0.000 1.064 43 V CB -0.724 31.138 31.823 0.065 0.000 0.675 43 V HN 0.731 nan 8.190 nan 0.000 0.461 44 K N -0.601 119.825 120.400 0.043 0.000 2.057 44 K HA -0.165 4.150 4.320 -0.007 0.000 0.207 44 K C 2.063 178.686 176.600 0.039 0.000 1.049 44 K CA 2.195 58.501 56.287 0.033 0.000 0.931 44 K CB -0.483 32.029 32.500 0.020 0.000 0.714 44 K HN 0.525 nan 8.250 nan 0.000 0.440 45 T N 1.210 115.787 114.554 0.039 0.000 2.746 45 T HA -0.095 4.251 4.350 -0.007 0.000 0.267 45 T C 1.583 176.317 174.700 0.056 0.000 1.039 45 T CA 1.538 63.660 62.100 0.036 0.000 1.142 45 T CB -0.074 68.810 68.868 0.027 0.000 0.866 45 T HN 0.324 nan 8.240 nan 0.000 0.444 46 K N 0.682 121.134 120.400 0.088 0.000 2.097 46 K HA -0.039 4.276 4.320 -0.007 0.000 0.205 46 K C 2.370 179.115 176.600 0.241 0.000 1.050 46 K CA 0.832 57.210 56.287 0.153 0.000 0.938 46 K CB -0.011 32.598 32.500 0.181 0.000 0.718 46 K HN 0.258 nan 8.250 nan 0.000 0.442 47 E N 0.940 121.240 120.200 0.167 0.000 2.204 47 E HA -0.106 4.239 4.350 -0.007 0.000 0.194 47 E C 2.023 178.632 176.600 0.017 0.000 0.989 47 E CA 0.787 57.240 56.400 0.089 0.000 0.824 47 E CB -0.004 29.723 29.700 0.044 0.000 0.756 47 E HN 0.320 nan 8.360 nan 0.000 0.477 48 L N -0.177 121.059 121.223 0.020 0.000 2.179 48 L HA -0.037 4.299 4.340 -0.007 0.000 0.208 48 L C 2.525 179.381 176.870 -0.023 0.000 1.096 48 L CA 0.607 55.441 54.840 -0.009 0.000 0.779 48 L CB -0.286 41.773 42.059 -0.000 0.000 0.922 48 L HN 0.095 nan 8.230 nan 0.000 0.443 49 M N -0.574 119.030 119.600 0.007 0.000 2.175 49 M HA -0.089 4.386 4.480 -0.007 0.000 0.264 49 M C 2.291 178.570 176.300 -0.035 0.000 1.063 49 M CA 1.780 57.081 55.300 0.001 0.000 1.119 49 M CB -0.806 31.810 32.600 0.026 0.000 1.377 49 M HN 0.330 nan 8.290 nan 0.000 0.415 50 G N 0.371 109.134 108.800 -0.063 0.000 2.443 50 G HA2 -0.166 3.790 3.960 -0.007 0.000 0.219 50 G HA3 -0.166 3.790 3.960 -0.007 0.000 0.219 50 G C 1.428 176.010 174.900 -0.529 0.000 1.131 50 G CA 0.444 45.288 45.100 -0.425 0.000 0.775 50 G HN 0.315 nan 8.290 nan 0.000 0.547 51 L N 0.706 121.768 121.223 -0.268 0.000 2.044 51 L HA 0.076 4.412 4.340 -0.007 0.000 0.205 51 L C 2.897 179.716 176.870 -0.085 0.000 1.075 51 L CA 1.290 56.064 54.840 -0.111 0.000 0.747 51 L CB -0.536 41.492 42.059 -0.053 0.000 0.903 51 L HN 0.056 nan 8.230 nan 0.000 0.435 52 V N 0.386 120.256 119.914 -0.073 0.000 2.255 52 V HA -0.347 3.769 4.120 -0.007 0.000 0.247 52 V C 2.824 178.889 176.094 -0.049 0.000 1.051 52 V CA 1.880 64.149 62.300 -0.051 0.000 1.018 52 V CB -1.484 30.318 31.823 -0.035 0.000 0.641 52 V HN 0.618 nan 8.190 nan 0.000 0.445 53 A N -0.480 122.307 122.820 -0.054 0.000 1.902 53 A HA -0.214 4.102 4.320 -0.007 0.000 0.217 53 A C 2.457 180.020 177.584 -0.035 0.000 1.181 53 A CA 2.301 54.316 52.037 -0.038 0.000 0.623 53 A CB -0.734 18.252 19.000 -0.023 0.000 0.818 53 A HN 0.523 nan 8.150 nan 0.000 0.443 54 S N -0.516 115.160 115.700 -0.040 0.000 2.402 54 S HA -0.102 4.364 4.470 -0.007 0.000 0.229 54 S C 1.946 176.520 174.600 -0.044 0.000 1.021 54 S CA 1.703 59.900 58.200 -0.006 0.000 0.974 54 S CB -0.382 62.861 63.200 0.072 0.000 0.800 54 S HN 0.723 nan 8.310 nan 0.000 0.484 55 T N 2.057 116.579 114.554 -0.052 0.000 2.852 55 T HA -0.030 4.315 4.350 -0.007 0.000 0.256 55 T C 2.198 176.844 174.700 -0.090 0.000 1.038 55 T CA 1.296 63.355 62.100 -0.069 0.000 1.141 55 T CB -0.463 68.378 68.868 -0.045 0.000 0.869 55 T HN 0.437 nan 8.240 nan 0.000 0.439 56 V N 0.389 120.265 119.914 -0.063 0.000 2.515 56 V HA 0.071 4.186 4.120 -0.007 0.000 0.250 56 V C 2.016 178.065 176.094 -0.075 0.000 1.058 56 V CA 1.446 63.713 62.300 -0.056 0.000 1.064 56 V CB -1.074 30.728 31.823 -0.034 0.000 0.675 56 V HN 0.414 nan 8.190 nan 0.000 0.461 57 L N -0.569 120.607 121.223 -0.079 0.000 2.591 57 L HA 0.321 4.656 4.340 -0.007 0.000 0.228 57 L C 1.141 177.923 176.870 -0.147 0.000 1.133 57 L CA 0.029 54.820 54.840 -0.081 0.000 0.880 57 L CB -0.318 41.715 42.059 -0.044 0.000 1.033 57 L HN 0.336 nan 8.230 nan 0.000 0.450 58 R N -0.249 120.104 120.500 -0.246 0.000 3.264 58 R HA -0.211 4.125 4.340 -0.007 0.000 0.251 58 R C -0.321 175.742 176.300 -0.395 0.000 0.971 58 R CA 0.439 56.209 56.100 -0.549 0.000 0.658 58 R CB -2.322 27.575 30.300 -0.672 0.000 1.095 58 R HN 0.375 nan 8.270 nan 0.000 0.443 59 C N 0.771 119.965 119.300 -0.176 0.000 2.264 59 C HA 0.251 4.707 4.460 -0.007 0.000 0.322 59 C C 1.689 176.684 174.990 0.008 0.000 1.210 59 C CA -0.956 58.035 59.018 -0.047 0.000 1.539 59 C CB 0.577 28.311 27.740 -0.009 0.000 2.167 59 C HN 0.523 nan 8.230 nan 0.000 0.463 60 D N 2.444 122.886 120.400 0.069 0.000 2.103 60 D HA -0.143 4.493 4.640 -0.007 0.000 0.190 60 D C 1.420 177.679 176.300 -0.068 0.000 0.997 60 D CA 1.928 55.949 54.000 0.035 0.000 0.833 60 D CB 0.041 40.862 40.800 0.035 0.000 0.961 60 D HN 0.702 nan 8.370 nan 0.000 0.447 61 D N 0.169 120.561 120.400 -0.013 0.000 2.133 61 D HA -0.129 4.506 4.640 -0.007 0.000 0.195 61 D C 2.337 178.676 176.300 0.065 0.000 0.997 61 D CA 0.648 54.677 54.000 0.049 0.000 0.840 61 D CB -0.572 40.335 40.800 0.178 0.000 0.947 61 D HN 0.275 nan 8.370 nan 0.000 0.452 62 C N 0.493 119.835 119.300 0.071 0.000 2.429 62 C HA -0.050 4.406 4.460 -0.007 0.000 0.277 62 C C 2.875 177.961 174.990 0.160 0.000 1.262 62 C CA -0.148 58.953 59.018 0.138 0.000 1.733 62 C CB -1.059 26.770 27.740 0.148 0.000 2.010 62 C HN 0.323 nan 8.230 nan 0.000 0.483 63 I N 0.767 121.366 120.570 0.048 0.000 2.163 63 I HA -0.234 3.932 4.170 -0.007 0.000 0.243 63 I C 2.851 178.905 176.117 -0.105 0.000 1.085 63 I CA 1.613 62.916 61.300 0.005 0.000 1.347 63 I CB -0.453 37.528 38.000 -0.031 0.000 1.044 63 I HN 0.298 nan 8.210 nan 0.000 0.408 64 R N -0.327 119.960 120.500 -0.355 0.000 2.080 64 R HA -0.248 4.088 4.340 -0.007 0.000 0.236 64 R C 2.398 178.447 176.300 -0.419 0.000 1.137 64 R CA 2.101 57.731 56.100 -0.783 0.000 0.943 64 R CB -0.711 28.549 30.300 -1.733 0.000 0.846 64 R HN 0.330 nan 8.270 nan 0.000 0.431 65 Y N 0.793 120.903 120.300 -0.315 0.000 2.128 65 Y HA -0.287 4.259 4.550 -0.006 0.000 0.284 65 Y C 2.156 177.959 175.900 -0.161 0.000 1.154 65 Y CA 1.797 59.883 58.100 -0.024 0.000 1.149 65 Y CB -0.206 38.244 38.460 -0.017 0.000 0.976 65 Y HN 0.186 nan 8.280 nan 0.000 0.505 66 H N -0.289 118.722 119.070 -0.098 0.000 2.524 66 H HA -0.053 4.499 4.556 -0.008 0.000 0.282 66 H C 2.347 177.574 175.328 -0.168 0.000 1.016 66 H CA 1.248 57.169 56.048 -0.211 0.000 1.270 66 H CB -0.071 29.631 29.762 -0.101 0.000 1.394 66 H HN 0.416 nan 8.280 nan 0.000 0.568 67 L N 0.383 121.599 121.223 -0.011 0.000 1.988 67 L HA -0.154 4.182 4.340 -0.007 0.000 0.207 67 L C 2.824 179.685 176.870 -0.016 0.000 1.071 67 L CA 1.241 56.096 54.840 0.024 0.000 0.744 67 L CB -0.378 41.772 42.059 0.152 0.000 0.893 67 L HN 0.161 nan 8.230 nan 0.000 0.433 68 V N -1.389 118.530 119.914 0.008 0.000 2.332 68 V HA -0.266 3.850 4.120 -0.007 0.000 0.248 68 V C 2.632 178.659 176.094 -0.111 0.000 1.055 68 V CA 1.494 63.781 62.300 -0.022 0.000 1.038 68 V CB -0.681 31.211 31.823 0.115 0.000 0.651 68 V HN 0.404 nan 8.190 nan 0.000 0.450 69 R N -0.347 120.008 120.500 -0.242 0.000 2.117 69 R HA -0.150 4.186 4.340 -0.007 0.000 0.243 69 R C 2.365 178.604 176.300 -0.103 0.000 1.143 69 R CA 1.916 57.880 56.100 -0.227 0.000 0.968 69 R CB -1.448 28.632 30.300 -0.367 0.000 0.863 69 R HN 0.635 nan 8.270 nan 0.000 0.444 70 C N -0.037 119.218 119.300 -0.075 0.000 2.440 70 C HA -0.020 4.436 4.460 -0.007 0.000 0.278 70 C C 2.870 177.837 174.990 -0.038 0.000 1.295 70 C CA 0.250 59.245 59.018 -0.038 0.000 1.738 70 C CB -0.684 27.040 27.740 -0.028 0.000 1.987 70 C HN 0.230 nan 8.230 nan 0.000 0.492 71 V N 0.488 120.371 119.914 -0.053 0.000 2.270 71 V HA -0.276 3.840 4.120 -0.007 0.000 0.245 71 V C 2.464 178.530 176.094 -0.046 0.000 1.043 71 V CA 1.967 64.233 62.300 -0.056 0.000 1.014 71 V CB -0.860 30.913 31.823 -0.084 0.000 0.645 71 V HN 0.588 nan 8.190 nan 0.000 0.447 72 Q N -0.330 119.441 119.800 -0.048 0.000 2.077 72 Q HA -0.243 4.092 4.340 -0.007 0.000 0.206 72 Q C 2.019 178.007 176.000 -0.020 0.000 0.989 72 Q CA 1.674 57.457 55.803 -0.032 0.000 0.853 72 Q CB -0.244 28.476 28.738 -0.030 0.000 0.907 72 Q HN 0.560 nan 8.270 nan 0.000 0.418 73 E N -0.605 119.584 120.200 -0.019 0.000 2.516 73 E HA 0.003 4.349 4.350 -0.007 0.000 0.199 73 E C 0.781 177.378 176.600 -0.005 0.000 1.069 73 E CA 0.734 57.131 56.400 -0.005 0.000 0.876 73 E CB 0.048 29.749 29.700 0.003 0.000 0.843 73 E HN 0.531 nan 8.360 nan 0.000 0.530 74 G N 1.092 109.885 108.800 -0.012 0.000 2.198 74 G HA2 -0.277 3.679 3.960 -0.007 0.000 0.257 74 G HA3 -0.277 3.679 3.960 -0.007 0.000 0.257 74 G C 0.375 175.271 174.900 -0.006 0.000 1.042 74 G CA 0.227 45.321 45.100 -0.010 0.000 0.791 74 G HN 0.492 nan 8.290 nan 0.000 0.502 75 A N 0.199 123.015 122.820 -0.007 0.000 2.401 75 A HA 0.752 5.068 4.320 -0.007 0.000 0.259 75 A C 1.020 178.605 177.584 0.003 0.000 1.103 75 A CA 0.750 52.787 52.037 -0.000 0.000 0.789 75 A CB 0.453 19.452 19.000 -0.003 0.000 1.035 75 A HN 2.000 nan 8.150 nan 0.000 0.491 76 S N 1.692 117.400 115.700 0.014 0.000 2.584 76 S HA 0.199 4.665 4.470 -0.007 0.000 0.273 76 S C 0.269 174.897 174.600 0.047 0.000 1.311 76 S CA -0.205 58.008 58.200 0.023 0.000 1.034 76 S CB 0.934 64.148 63.200 0.023 0.000 0.939 76 S HN 0.595 nan 8.310 nan 0.000 0.513 77 D N 1.603 122.041 120.400 0.064 0.000 2.239 77 D HA -0.116 4.520 4.640 -0.007 0.000 0.202 77 D C 1.622 178.045 176.300 0.205 0.000 0.993 77 D CA 1.673 55.756 54.000 0.139 0.000 0.874 77 D CB -0.153 40.731 40.800 0.142 0.000 0.922 77 D HN 0.770 nan 8.370 nan 0.000 0.464 78 E N 0.400 120.673 120.200 0.122 0.000 2.028 78 E HA -0.124 4.221 4.350 -0.007 0.000 0.191 78 E C 2.015 178.689 176.600 0.124 0.000 0.988 78 E CA 0.886 57.358 56.400 0.119 0.000 0.799 78 E CB -0.096 29.639 29.700 0.058 0.000 0.755 78 E HN 0.357 nan 8.360 nan 0.000 0.447 79 E N 0.241 120.486 120.200 0.075 0.000 2.070 79 E HA -0.221 4.125 4.350 -0.007 0.000 0.197 79 E C 2.096 178.721 176.600 0.041 0.000 1.004 79 E CA 1.193 57.623 56.400 0.050 0.000 0.805 79 E CB -0.192 29.525 29.700 0.029 0.000 0.744 79 E HN 0.254 nan 8.360 nan 0.000 0.451 80 I N -0.021 120.568 120.570 0.031 0.000 2.142 80 I HA -0.271 3.894 4.170 -0.007 0.000 0.240 80 I C 2.067 178.128 176.117 -0.094 0.000 1.078 80 I CA 1.166 62.439 61.300 -0.045 0.000 1.343 80 I CB -0.262 37.691 38.000 -0.078 0.000 1.046 80 I HN 0.071 nan 8.210 nan 0.000 0.405 81 F N 1.190 121.143 119.950 0.005 0.000 2.216 81 F HA -0.200 4.325 4.527 -0.004 0.000 0.300 81 F C 2.494 178.298 175.800 0.006 0.000 1.085 81 F CA 1.443 59.447 58.000 0.006 0.000 1.326 81 F CB -0.270 38.732 39.000 0.004 0.000 1.027 81 F HN 0.103 nan 8.300 nan 0.000 0.497 82 E N -0.399 119.895 120.200 0.156 0.000 2.204 82 E HA -0.150 4.196 4.350 -0.007 0.000 0.194 82 E C 2.295 178.923 176.600 0.047 0.000 0.989 82 E CA 0.794 57.251 56.400 0.095 0.000 0.824 82 E CB -0.198 29.543 29.700 0.069 0.000 0.756 82 E HN 0.424 nan 8.360 nan 0.000 0.477 83 A N 1.130 123.959 122.820 0.015 0.000 1.878 83 A HA -0.034 4.281 4.320 -0.007 0.000 0.213 83 A C 2.134 179.701 177.584 -0.029 0.000 1.192 83 A CA 0.471 52.501 52.037 -0.012 0.000 0.619 83 A CB -0.476 18.507 19.000 -0.028 0.000 0.837 83 A HN 0.106 nan 8.150 nan 0.000 0.446 84 L N -0.195 120.985 121.223 -0.072 0.000 2.187 84 L HA -0.192 4.144 4.340 -0.007 0.000 0.213 84 L C 1.762 178.627 176.870 -0.009 0.000 1.100 84 L CA 1.143 55.927 54.840 -0.094 0.000 0.765 84 L CB -0.479 41.421 42.059 -0.265 0.000 0.904 84 L HN 0.320 nan 8.230 nan 0.000 0.437 85 D N 0.044 120.470 120.400 0.043 0.000 2.183 85 D HA -0.097 4.539 4.640 -0.007 0.000 0.203 85 D C 2.265 178.588 176.300 0.038 0.000 0.969 85 D CA 1.070 55.112 54.000 0.071 0.000 0.842 85 D CB 0.121 40.976 40.800 0.092 0.000 0.957 85 D HN 0.312 nan 8.370 nan 0.000 0.484 86 I N 0.787 121.370 120.570 0.022 0.000 2.286 86 I HA -0.189 3.976 4.170 -0.007 0.000 0.245 86 I C 2.436 178.555 176.117 0.004 0.000 1.104 86 I CA 0.744 62.051 61.300 0.012 0.000 1.397 86 I CB -0.164 37.839 38.000 0.007 0.000 1.072 86 I HN -0.089 nan 8.210 nan 0.000 0.417 87 A N 1.010 123.827 122.820 -0.005 0.000 1.877 87 A HA -0.202 4.114 4.320 -0.007 0.000 0.216 87 A C 2.393 179.977 177.584 -0.000 0.000 1.186 87 A CA 1.363 53.393 52.037 -0.011 0.000 0.620 87 A CB -0.902 18.083 19.000 -0.025 0.000 0.822 87 A HN 0.408 nan 8.150 nan 0.000 0.443 88 L N -0.225 121.005 121.223 0.011 0.000 1.989 88 L HA -0.181 4.154 4.340 -0.007 0.000 0.211 88 L C 2.528 179.411 176.870 0.022 0.000 1.071 88 L CA 1.947 56.802 54.840 0.024 0.000 0.749 88 L CB -0.343 41.741 42.059 0.042 0.000 0.890 88 L HN 0.285 nan 8.230 nan 0.000 0.431 89 V N -0.796 119.131 119.914 0.022 0.000 2.307 89 V HA -0.246 3.870 4.120 -0.007 0.000 0.245 89 V C 2.452 178.553 176.094 0.011 0.000 1.045 89 V CA 1.485 63.796 62.300 0.018 0.000 1.024 89 V CB -0.039 31.796 31.823 0.019 0.000 0.651 89 V HN 0.270 nan 8.190 nan 0.000 0.449 90 V N 0.745 120.663 119.914 0.007 0.000 2.295 90 V HA -0.138 3.978 4.120 -0.007 0.000 0.246 90 V C 2.397 178.491 176.094 0.000 0.000 1.049 90 V CA 2.201 64.502 62.300 0.002 0.000 1.024 90 V CB -1.104 30.718 31.823 -0.002 0.000 0.648 90 V HN 0.613 nan 8.190 nan 0.000 0.447 91 G N -1.408 107.391 108.800 -0.001 0.000 2.985 91 G HA2 0.441 4.396 3.960 -0.007 0.000 0.209 91 G HA3 0.441 4.396 3.960 -0.007 0.000 0.209 91 G C 0.779 175.681 174.900 0.004 0.000 1.165 91 G CA 0.642 45.740 45.100 -0.004 0.000 0.776 91 G HN 1.005 nan 8.290 nan 0.000 0.541 92 G N -0.250 108.556 108.800 0.011 0.000 2.828 92 G HA2 -0.043 3.912 3.960 -0.007 0.000 0.463 92 G HA3 -0.043 3.912 3.960 -0.007 0.000 0.463 92 G C 1.121 176.036 174.900 0.026 0.000 1.394 92 G CA 0.419 45.530 45.100 0.017 0.000 0.862 92 G HN 1.172 nan 8.290 nan 0.000 0.540 93 S N -0.788 114.929 115.700 0.028 0.000 2.500 93 S HA -0.074 4.392 4.470 -0.007 0.000 0.239 93 S C 2.438 177.065 174.600 0.045 0.000 0.989 93 S CA 1.799 60.020 58.200 0.035 0.000 0.951 93 S CB -0.596 62.621 63.200 0.028 0.000 0.759 93 S HN 1.443 nan 8.310 nan 0.000 0.523 94 I N -0.464 120.133 120.570 0.046 0.000 2.567 94 I HA -0.001 4.164 4.170 -0.007 0.000 0.257 94 I C 1.905 178.092 176.117 0.116 0.000 1.184 94 I CA 0.565 61.904 61.300 0.065 0.000 1.451 94 I CB -0.686 37.344 38.000 0.050 0.000 1.089 94 I HN 0.135 nan 8.210 nan 0.000 0.441 95 V N 1.452 121.423 119.914 0.096 0.000 3.217 95 V HA -0.109 4.007 4.120 -0.007 0.000 0.264 95 V C 2.387 178.574 176.094 0.155 0.000 1.135 95 V CA 1.239 63.616 62.300 0.129 0.000 1.142 95 V CB -0.259 31.595 31.823 0.052 0.000 0.754 95 V HN 0.415 nan 8.190 nan 0.000 0.484 96 I N 0.614 121.243 120.570 0.099 0.000 2.163 96 I HA -0.177 3.989 4.170 -0.007 0.000 0.243 96 I C -0.165 175.975 176.117 0.039 0.000 1.085 96 I CA 1.772 63.112 61.300 0.067 0.000 1.347 96 I CB -1.235 36.793 38.000 0.047 0.000 1.044 96 I HN 0.357 nan 8.210 nan 0.000 0.408 97 P HA -0.163 nan 4.420 nan 0.000 0.221 97 P C 0.991 178.146 177.300 -0.242 0.000 1.145 97 P CA 1.592 64.616 63.100 -0.126 0.000 0.795 97 P CB -0.096 31.495 31.700 -0.183 0.000 0.775 98 H N -2.232 116.835 119.070 -0.005 0.000 2.448 98 H HA 0.062 4.613 4.556 -0.008 0.000 0.292 98 H C 1.719 177.035 175.328 -0.020 0.000 1.035 98 H CA 0.491 56.529 56.048 -0.018 0.000 1.349 98 H CB -0.714 29.034 29.762 -0.023 0.000 1.425 98 H HN 0.004 nan 8.280 nan 0.000 0.539 99 L N 0.775 122.049 121.223 0.085 0.000 2.141 99 L HA -0.069 4.267 4.340 -0.007 0.000 0.209 99 L C 1.984 178.879 176.870 0.043 0.000 1.094 99 L CA 1.346 56.211 54.840 0.043 0.000 0.763 99 L CB -0.132 41.961 42.059 0.057 0.000 0.908 99 L HN 0.060 nan 8.230 nan 0.000 0.437 100 R N -0.570 119.950 120.500 0.033 0.000 2.070 100 R HA -0.127 4.209 4.340 -0.007 0.000 0.232 100 R C 2.354 178.673 176.300 0.032 0.000 1.138 100 R CA 1.801 57.923 56.100 0.036 0.000 0.936 100 R CB -0.475 29.831 30.300 0.010 0.000 0.839 100 R HN 0.350 nan 8.270 nan 0.000 0.429 101 R N 0.656 121.155 120.500 -0.001 0.000 2.083 101 R HA -0.107 4.228 4.340 -0.007 0.000 0.237 101 R C 2.401 178.731 176.300 0.050 0.000 1.137 101 R CA 1.519 57.623 56.100 0.007 0.000 0.951 101 R CB -0.570 29.700 30.300 -0.049 0.000 0.851 101 R HN 0.243 nan 8.270 nan 0.000 0.434 102 A N 0.575 123.412 122.820 0.029 0.000 1.986 102 A HA -0.154 4.162 4.320 -0.007 0.000 0.220 102 A C 2.303 179.929 177.584 0.070 0.000 1.171 102 A CA 1.645 53.706 52.037 0.041 0.000 0.640 102 A CB -0.453 18.532 19.000 -0.025 0.000 0.811 102 A HN 0.156 nan 8.150 nan 0.000 0.451 103 V N -0.677 119.279 119.914 0.071 0.000 2.446 103 V HA -0.064 4.052 4.120 -0.007 0.000 0.244 103 V C 2.788 178.945 176.094 0.105 0.000 1.039 103 V CA 1.615 63.982 62.300 0.112 0.000 1.045 103 V CB -1.233 30.708 31.823 0.196 0.000 0.681 103 V HN 0.588 nan 8.190 nan 0.000 0.459 104 G N -0.812 108.049 108.800 0.102 0.000 2.432 104 G HA2 -0.297 3.659 3.960 -0.007 0.000 0.219 104 G HA3 -0.297 3.659 3.960 -0.007 0.000 0.219 104 G C 1.541 176.505 174.900 0.107 0.000 1.135 104 G CA 0.879 46.033 45.100 0.090 0.000 0.767 104 G HN 0.455 nan 8.290 nan 0.000 0.550 105 F N 0.804 120.745 119.950 -0.015 0.000 2.128 105 F HA 0.110 4.633 4.527 -0.007 0.000 0.295 105 F C 2.262 178.039 175.800 -0.037 0.000 1.100 105 F CA 0.900 58.883 58.000 -0.028 0.000 1.260 105 F CB -0.299 38.663 39.000 -0.062 0.000 1.009 105 F HN 0.107 nan 8.300 nan 0.000 0.476 106 L N 0.553 121.765 121.223 -0.017 0.000 2.131 106 L HA -0.145 4.190 4.340 -0.007 0.000 0.210 106 L C 2.052 178.847 176.870 -0.126 0.000 1.092 106 L CA 1.832 56.609 54.840 -0.103 0.000 0.759 106 L CB -0.926 41.127 42.059 -0.011 0.000 0.903 106 L HN 0.212 nan 8.230 nan 0.000 0.435 107 E N -0.616 119.543 120.200 -0.069 0.000 2.107 107 E HA -0.256 4.090 4.350 -0.007 0.000 0.191 107 E C 1.988 178.516 176.600 -0.119 0.000 0.982 107 E CA 1.091 57.456 56.400 -0.059 0.000 0.809 107 E CB 0.019 29.712 29.700 -0.011 0.000 0.756 107 E HN 0.685 nan 8.360 nan 0.000 0.459 108 E N 0.831 120.924 120.200 -0.177 0.000 2.072 108 E HA -0.186 4.159 4.350 -0.007 0.000 0.191 108 E C 2.075 178.487 176.600 -0.314 0.000 0.985 108 E CA 0.744 57.014 56.400 -0.217 0.000 0.801 108 E CB 0.010 29.571 29.700 -0.232 0.000 0.750 108 E HN 0.209 nan 8.360 nan 0.000 0.452 109 L N 0.231 121.188 121.223 -0.444 0.000 2.141 109 L HA -0.115 4.221 4.340 -0.007 0.000 0.209 109 L C 2.704 179.412 176.870 -0.271 0.000 1.094 109 L CA 0.650 55.219 54.840 -0.452 0.000 0.763 109 L CB -0.434 41.338 42.059 -0.478 0.000 0.908 109 L HN 0.066 nan 8.230 nan 0.000 0.437 110 R N 0.292 120.677 120.500 -0.193 0.000 2.090 110 R HA -0.136 4.199 4.340 -0.007 0.000 0.228 110 R C 2.021 178.256 176.300 -0.108 0.000 1.110 110 R CA 1.040 57.067 56.100 -0.123 0.000 0.973 110 R CB -0.416 29.837 30.300 -0.078 0.000 0.869 110 R HN 0.484 nan 8.270 nan 0.000 0.440 111 E N 0.551 120.683 120.200 -0.114 0.000 2.051 111 E HA -0.153 4.193 4.350 -0.007 0.000 0.192 111 E C 1.925 178.468 176.600 -0.095 0.000 0.991 111 E CA 1.244 57.592 56.400 -0.088 0.000 0.799 111 E CB 0.009 29.662 29.700 -0.079 0.000 0.748 111 E HN 0.189 nan 8.360 nan 0.000 0.449 112 M N 0.385 119.904 119.600 -0.136 0.000 2.080 112 M HA -0.189 4.286 4.480 -0.007 0.000 0.260 112 M C 2.419 178.651 176.300 -0.113 0.000 1.068 112 M CA 1.639 56.857 55.300 -0.137 0.000 1.109 112 M CB -0.357 32.108 32.600 -0.225 0.000 1.342 112 M HN 0.155 nan 8.290 nan 0.000 0.405 113 E N 0.505 120.630 120.200 -0.124 0.000 2.118 113 E HA -0.249 4.097 4.350 -0.007 0.000 0.195 113 E C 1.955 178.516 176.600 -0.065 0.000 0.992 113 E CA 1.277 57.621 56.400 -0.092 0.000 0.804 113 E CB 0.107 29.752 29.700 -0.092 0.000 0.741 113 E HN 0.194 nan 8.360 nan 0.000 0.458 114 K N 1.044 121.406 120.400 -0.063 0.000 2.026 114 K HA -0.095 4.220 4.320 -0.007 0.000 0.208 114 K C 0.938 177.515 176.600 -0.039 0.000 1.048 114 K CA 1.615 57.874 56.287 -0.046 0.000 0.929 114 K CB -0.079 32.395 32.500 -0.044 0.000 0.713 114 K HN 0.085 nan 8.250 nan 0.000 0.439 115 N N -0.304 118.371 118.700 -0.042 0.000 2.375 115 N HA 0.083 4.819 4.740 -0.007 0.000 0.220 115 N C 0.097 175.588 175.510 -0.031 0.000 1.170 115 N CA 0.290 53.321 53.050 -0.033 0.000 0.833 115 N CB 0.271 38.739 38.487 -0.031 0.000 1.069 115 N HN 0.426 nan 8.380 nan 0.000 0.479 116 G N 1.214 109.993 108.800 -0.034 0.000 2.225 116 G HA2 -0.338 3.617 3.960 -0.007 0.000 0.272 116 G HA3 -0.338 3.617 3.960 -0.007 0.000 0.272 116 G C 0.009 174.891 174.900 -0.030 0.000 0.996 116 G CA 0.452 45.534 45.100 -0.030 0.000 0.710 116 G HN 0.483 nan 8.290 nan 0.000 0.522 117 E N 0.427 120.603 120.200 -0.040 0.000 2.392 117 E HA 0.352 4.698 4.350 -0.007 0.000 0.259 117 E C 0.440 177.015 176.600 -0.042 0.000 1.108 117 E CA 0.359 56.738 56.400 -0.035 0.000 0.916 117 E CB 0.397 30.070 29.700 -0.045 0.000 0.989 117 E HN 0.247 nan 8.360 nan 0.000 0.432 118 T N 1.996 116.543 114.554 -0.013 0.000 2.909 118 T HA 0.500 4.845 4.350 -0.007 0.000 0.289 118 T C 0.315 175.018 174.700 0.006 0.000 1.005 118 T CA -0.501 61.599 62.100 0.001 0.000 1.084 118 T CB 0.199 69.087 68.868 0.033 0.000 0.975 118 T HN 0.356 nan 8.240 nan 0.000 0.509 119 I N 0.256 120.827 120.570 0.002 0.000 2.563 119 I HA 0.509 4.675 4.170 -0.007 0.000 0.281 119 I C -0.205 175.969 176.117 0.094 0.000 1.110 119 I CA -0.864 60.456 61.300 0.033 0.000 1.073 119 I CB 1.353 39.218 38.000 -0.225 0.000 1.215 119 I HN 0.659 nan 8.210 nan 0.000 0.460 120 S N 0.000 115.806 115.700 0.176 0.000 2.498 120 S HA 0.000 4.466 4.470 -0.007 0.000 0.327 120 S CA 0.000 58.272 58.200 0.119 0.000 1.107 120 S CB 0.000 63.251 63.200 0.084 0.000 0.593 120 S HN 0.000 nan 8.310 nan 0.000 0.517