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 1xpj_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKKLIVDLDG TLTQANTSDY RNVLPRLDVI EQLREYHQLG FEIVISTARN DATA SEQUENCE MRTYEGNVGK INIHTLPIIT EWLDKHQVPY DEILVGKPWC GHDGFYIDDR DATA SEQUENCE AVRPSEFASM NLEEIHQLFE KEK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.251 176.300 -0.082 0.000 1.140 1 M CA 0.000 55.263 55.300 -0.061 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.028 0.000 1.302 2 K N 3.571 123.889 120.400 -0.137 0.000 2.468 2 K HA 0.739 5.065 4.320 0.009 0.000 0.252 2 K C -1.664 174.902 176.600 -0.057 0.000 0.932 2 K CA -1.050 55.128 56.287 -0.181 0.000 0.794 2 K CB 3.245 35.436 32.500 -0.516 0.000 1.241 2 K HN 0.641 nan 8.250 nan 0.000 0.428 3 K N 2.892 123.363 120.400 0.119 0.000 2.427 3 K HA 0.430 4.755 4.320 0.009 0.000 0.252 3 K C -1.080 175.696 176.600 0.294 0.000 0.931 3 K CA -0.741 55.669 56.287 0.204 0.000 0.793 3 K CB 1.841 34.409 32.500 0.113 0.000 1.211 3 K HN 0.514 nan 8.250 nan 0.000 0.426 4 L N 4.785 126.172 121.223 0.274 0.000 2.275 4 L HA 0.419 4.765 4.340 0.009 0.000 0.288 4 L C -0.327 176.564 176.870 0.034 0.000 1.046 4 L CA -0.913 53.986 54.840 0.098 0.000 0.805 4 L CB 0.883 42.918 42.059 -0.040 0.000 1.193 4 L HN 0.413 nan 8.230 nan 0.000 0.426 5 I N 4.890 125.456 120.570 -0.006 0.000 2.307 5 I HA 0.290 4.466 4.170 0.009 0.000 0.289 5 I C -0.076 175.992 176.117 -0.081 0.000 1.021 5 I CA -0.403 60.882 61.300 -0.025 0.000 1.224 5 I CB 1.385 39.378 38.000 -0.011 0.000 1.376 5 I HN 0.184 nan 8.210 nan 0.000 0.470 6 V N 5.223 125.085 119.914 -0.086 0.000 2.409 6 V HA 0.281 4.407 4.120 0.009 0.000 0.291 6 V C 0.108 176.143 176.094 -0.099 0.000 1.020 6 V CA -0.801 61.426 62.300 -0.120 0.000 0.848 6 V CB 2.084 33.837 31.823 -0.117 0.000 0.990 6 V HN 0.609 nan 8.190 nan 0.000 0.430 7 D N 2.185 122.520 120.400 -0.107 0.000 2.361 7 D HA 0.210 4.855 4.640 0.009 0.000 0.239 7 D C 0.415 176.656 176.300 -0.097 0.000 1.200 7 D CA -0.082 53.855 54.000 -0.104 0.000 0.915 7 D CB 1.493 42.236 40.800 -0.095 0.000 1.170 7 D HN 0.368 nan 8.370 nan 0.000 0.444 8 L N 1.320 122.470 121.223 -0.121 0.000 2.416 8 L HA 0.278 4.624 4.340 0.009 0.000 0.188 8 L C -0.153 176.613 176.870 -0.174 0.000 1.145 8 L CA 0.742 55.489 54.840 -0.154 0.000 0.826 8 L CB -0.324 41.607 42.059 -0.213 0.000 1.064 8 L HN 0.327 nan 8.230 nan 0.000 0.490 9 D N 0.658 120.947 120.400 -0.186 0.000 2.390 9 D HA 0.362 5.008 4.640 0.009 0.000 0.249 9 D C 1.117 177.370 176.300 -0.078 0.000 1.144 9 D CA 1.054 54.963 54.000 -0.151 0.000 0.880 9 D CB 0.826 41.548 40.800 -0.130 0.000 1.182 9 D HN 0.612 nan 8.370 nan 0.000 0.451 10 G N 2.339 111.105 108.800 -0.056 0.000 2.212 10 G HA2 -0.353 3.612 3.960 0.009 0.000 0.266 10 G HA3 -0.353 3.612 3.960 0.009 0.000 0.266 10 G C 1.136 176.028 174.900 -0.014 0.000 0.978 10 G CA 0.933 46.018 45.100 -0.025 0.000 0.632 10 G HN 0.546 nan 8.290 nan 0.000 0.537 11 T N -0.340 114.199 114.554 -0.025 0.000 3.087 11 T HA 0.329 4.684 4.350 0.009 0.000 0.237 11 T C 2.262 176.978 174.700 0.026 0.000 0.990 11 T CA 0.991 63.088 62.100 -0.005 0.000 1.160 11 T CB 0.072 68.920 68.868 -0.033 0.000 0.923 11 T HN 0.182 nan 8.240 nan 0.000 0.442 12 L N 1.460 122.693 121.223 0.017 0.000 2.463 12 L HA 0.249 4.594 4.340 0.009 0.000 0.219 12 L C 1.352 178.303 176.870 0.135 0.000 1.088 12 L CA 0.356 55.256 54.840 0.100 0.000 0.849 12 L CB -0.001 42.141 42.059 0.139 0.000 1.012 12 L HN 0.324 nan 8.230 nan 0.000 0.468 13 T N -4.413 110.134 114.554 -0.011 0.000 2.950 13 T HA 0.234 4.590 4.350 0.009 0.000 0.288 13 T C 0.414 175.116 174.700 0.005 0.000 1.035 13 T CA -0.636 61.448 62.100 -0.027 0.000 1.028 13 T CB 1.993 70.701 68.868 -0.267 0.000 1.109 13 T HN -0.014 nan 8.240 nan 0.000 0.514 14 Q N 0.342 120.159 119.800 0.028 0.000 2.403 14 Q HA 0.350 4.696 4.340 0.009 0.000 0.203 14 Q C 1.303 177.309 176.000 0.011 0.000 0.932 14 Q CA 0.352 56.170 55.803 0.025 0.000 0.945 14 Q CB -0.049 28.712 28.738 0.038 0.000 1.045 14 Q HN 1.061 nan 8.270 nan 0.000 0.511 15 A N 2.063 124.883 122.820 -0.001 0.000 2.783 15 A HA -0.243 4.082 4.320 0.009 0.000 0.292 15 A C 0.959 178.547 177.584 0.006 0.000 1.495 15 A CA 1.024 53.065 52.037 0.005 0.000 0.787 15 A CB -2.187 16.815 19.000 0.004 0.000 1.017 15 A HN 0.732 nan 8.150 nan 0.000 0.516 16 N N -0.778 117.927 118.700 0.008 0.000 2.424 16 N HA 0.045 4.791 4.740 0.009 0.000 0.178 16 N C 0.539 176.044 175.510 -0.010 0.000 1.060 16 N CA 1.324 54.378 53.050 0.006 0.000 0.901 16 N CB 0.213 38.712 38.487 0.019 0.000 0.979 16 N HN 0.920 nan 8.380 nan 0.000 0.451 17 T N -0.586 113.951 114.554 -0.029 0.000 2.932 17 T HA 0.257 4.612 4.350 0.009 0.000 0.318 17 T C 0.178 174.782 174.700 -0.161 0.000 1.265 17 T CA -0.416 61.643 62.100 -0.069 0.000 1.036 17 T CB 1.364 70.204 68.868 -0.047 0.000 1.209 17 T HN 0.116 nan 8.240 nan 0.000 0.484 18 S N 1.746 117.312 115.700 -0.224 0.000 2.561 18 S HA 0.055 4.530 4.470 0.009 0.000 0.225 18 S C 0.617 174.826 174.600 -0.651 0.000 0.977 18 S CA 0.146 58.085 58.200 -0.434 0.000 0.926 18 S CB -0.218 62.806 63.200 -0.294 0.000 0.769 18 S HN 0.717 nan 8.310 nan 0.000 0.533 19 D N 1.093 121.274 120.400 -0.365 0.000 2.470 19 D HA 0.149 4.795 4.640 0.009 0.000 0.226 19 D C 0.186 176.377 176.300 -0.182 0.000 1.196 19 D CA -0.599 53.248 54.000 -0.255 0.000 0.979 19 D CB -0.200 40.540 40.800 -0.100 0.000 1.059 19 D HN 0.197 nan 8.370 nan 0.000 0.515 20 Y N 2.009 122.273 120.300 -0.060 0.000 2.256 20 Y HA -0.139 4.414 4.550 0.006 0.000 0.288 20 Y C 2.477 178.337 175.900 -0.066 0.000 1.155 20 Y CA 0.820 58.840 58.100 -0.132 0.000 1.203 20 Y CB -0.445 37.921 38.460 -0.157 0.000 0.980 20 Y HN 0.367 nan 8.280 nan 0.000 0.530 21 R N 0.446 121.054 120.500 0.181 0.000 2.091 21 R HA -0.132 4.214 4.340 0.009 0.000 0.238 21 R C 0.961 177.476 176.300 0.359 0.000 1.136 21 R CA 1.750 58.005 56.100 0.257 0.000 0.959 21 R CB -0.086 30.315 30.300 0.167 0.000 0.856 21 R HN 0.275 nan 8.270 nan 0.000 0.437 22 N N -0.013 118.835 118.700 0.245 0.000 2.204 22 N HA 0.031 4.776 4.740 0.009 0.000 0.219 22 N C -0.764 174.908 175.510 0.271 0.000 1.151 22 N CA -0.038 53.165 53.050 0.254 0.000 0.867 22 N CB 1.189 39.759 38.487 0.138 0.000 1.043 22 N HN -0.021 nan 8.380 nan 0.000 0.516 23 V N 2.017 122.096 119.914 0.276 0.000 2.655 23 V HA 0.099 4.225 4.120 0.009 0.000 0.300 23 V C 0.436 176.735 176.094 0.343 0.000 1.044 23 V CA -0.283 62.130 62.300 0.188 0.000 1.095 23 V CB 0.567 32.395 31.823 0.009 0.000 0.952 23 V HN 0.104 nan 8.190 nan 0.000 0.485 24 L N 9.425 130.769 121.223 0.200 0.000 2.453 24 L HA 0.274 4.620 4.340 0.009 0.000 0.272 24 L C -1.914 175.070 176.870 0.189 0.000 1.182 24 L CA -1.334 53.606 54.840 0.167 0.000 0.858 24 L CB 0.636 42.753 42.059 0.095 0.000 1.120 24 L HN 0.541 nan 8.230 nan 0.000 0.474 25 P HA 0.136 nan 4.420 nan 0.000 0.279 25 P C -1.020 176.317 177.300 0.062 0.000 1.239 25 P CA -0.480 62.643 63.100 0.039 0.000 0.789 25 P CB 0.639 32.114 31.700 -0.375 0.000 0.933 26 R N 2.797 123.358 120.500 0.102 0.000 2.419 26 R HA 0.225 4.571 4.340 0.009 0.000 0.305 26 R C 1.409 177.749 176.300 0.066 0.000 1.242 26 R CA -0.314 55.830 56.100 0.074 0.000 1.105 26 R CB -0.333 30.014 30.300 0.079 0.000 1.116 26 R HN 0.530 nan 8.270 nan 0.000 0.523 27 L N 1.691 122.940 121.223 0.042 0.000 2.093 27 L HA -0.233 4.112 4.340 0.009 0.000 0.208 27 L C 1.972 178.865 176.870 0.038 0.000 1.085 27 L CA 1.239 56.100 54.840 0.035 0.000 0.755 27 L CB -0.319 41.755 42.059 0.024 0.000 0.904 27 L HN 0.603 nan 8.230 nan 0.000 0.435 28 D N -0.109 120.310 120.400 0.032 0.000 2.097 28 D HA -0.158 4.487 4.640 0.009 0.000 0.195 28 D C 2.110 178.424 176.300 0.024 0.000 0.989 28 D CA 1.205 55.215 54.000 0.015 0.000 0.827 28 D CB -0.817 39.985 40.800 0.003 0.000 0.966 28 D HN 0.166 nan 8.370 nan 0.000 0.456 29 V N 1.090 121.047 119.914 0.071 0.000 2.343 29 V HA -0.205 3.921 4.120 0.009 0.000 0.247 29 V C 2.794 179.004 176.094 0.192 0.000 1.051 29 V CA 1.256 63.651 62.300 0.158 0.000 1.036 29 V CB -0.476 31.462 31.823 0.191 0.000 0.654 29 V HN 0.178 nan 8.190 nan 0.000 0.451 30 I N -0.000 120.653 120.570 0.139 0.000 2.208 30 I HA -0.269 3.906 4.170 0.009 0.000 0.245 30 I C 2.606 178.794 176.117 0.118 0.000 1.097 30 I CA 1.899 63.280 61.300 0.135 0.000 1.363 30 I CB -0.294 37.766 38.000 0.100 0.000 1.051 30 I HN 0.355 nan 8.210 nan 0.000 0.413 31 E N 0.748 120.994 120.200 0.077 0.000 2.106 31 E HA -0.289 4.067 4.350 0.009 0.000 0.192 31 E C 2.064 178.699 176.600 0.059 0.000 0.984 31 E CA 1.262 57.696 56.400 0.056 0.000 0.806 31 E CB -0.064 29.652 29.700 0.026 0.000 0.750 31 E HN 0.277 nan 8.360 nan 0.000 0.458 32 Q N -0.281 119.530 119.800 0.018 0.000 2.124 32 Q HA -0.096 4.250 4.340 0.009 0.000 0.202 32 Q C 1.895 178.017 176.000 0.204 0.000 0.977 32 Q CA 1.076 56.842 55.803 -0.062 0.000 0.850 32 Q CB -0.388 28.029 28.738 -0.536 0.000 0.901 32 Q HN 0.360 nan 8.270 nan 0.000 0.429 33 L N 0.223 121.632 121.223 0.310 0.000 2.079 33 L HA -0.143 4.202 4.340 0.009 0.000 0.210 33 L C 2.168 179.210 176.870 0.288 0.000 1.081 33 L CA 1.727 56.773 54.840 0.344 0.000 0.752 33 L CB -0.383 41.825 42.059 0.249 0.000 0.896 33 L HN 0.181 nan 8.230 nan 0.000 0.433 34 R N -0.731 119.892 120.500 0.205 0.000 2.081 34 R HA -0.139 4.207 4.340 0.009 0.000 0.235 34 R C 2.043 178.467 176.300 0.208 0.000 1.131 34 R CA 1.389 57.597 56.100 0.181 0.000 0.960 34 R CB -0.355 30.011 30.300 0.111 0.000 0.856 34 R HN 0.477 nan 8.270 nan 0.000 0.436 35 E N 0.173 120.471 120.200 0.165 0.000 2.051 35 E HA -0.213 4.142 4.350 0.009 0.000 0.192 35 E C 1.997 178.653 176.600 0.093 0.000 0.991 35 E CA 1.383 57.835 56.400 0.087 0.000 0.799 35 E CB -0.434 29.266 29.700 0.001 0.000 0.748 35 E HN 0.420 nan 8.360 nan 0.000 0.449 36 Y N 0.509 120.845 120.300 0.060 0.000 2.224 36 Y HA -0.211 4.342 4.550 0.005 0.000 0.289 36 Y C 2.554 178.601 175.900 0.246 0.000 1.146 36 Y CA 1.715 59.829 58.100 0.024 0.000 1.182 36 Y CB -0.641 37.733 38.460 -0.143 0.000 0.983 36 Y HN 0.268 nan 8.280 nan 0.000 0.524 37 H N -0.083 119.165 119.070 0.297 0.000 2.387 37 H HA -0.164 4.397 4.556 0.009 0.000 0.299 37 H C 1.999 177.435 175.328 0.180 0.000 1.099 37 H CA 2.123 58.313 56.048 0.237 0.000 1.315 37 H CB -0.051 29.812 29.762 0.168 0.000 1.380 37 H HN 0.359 nan 8.280 nan 0.000 0.513 38 Q N -0.343 119.523 119.800 0.111 0.000 2.167 38 Q HA -0.050 4.295 4.340 0.009 0.000 0.202 38 Q C 1.946 177.955 176.000 0.016 0.000 0.970 38 Q CA 1.172 56.984 55.803 0.015 0.000 0.855 38 Q CB 0.135 28.901 28.738 0.047 0.000 0.911 38 Q HN 0.513 nan 8.270 nan 0.000 0.438 39 L N -0.989 120.289 121.223 0.092 0.000 2.610 39 L HA 0.093 4.439 4.340 0.009 0.000 0.232 39 L C 1.091 178.057 176.870 0.161 0.000 1.149 39 L CA 0.516 55.437 54.840 0.135 0.000 0.872 39 L CB -0.001 42.160 42.059 0.170 0.000 0.992 39 L HN 0.395 nan 8.230 nan 0.000 0.447 40 G N -0.732 108.133 108.800 0.109 0.000 2.144 40 G HA2 -0.266 3.700 3.960 0.009 0.000 0.218 40 G HA3 -0.266 3.700 3.960 0.009 0.000 0.218 40 G C 0.051 174.957 174.900 0.010 0.000 0.988 40 G CA -0.684 44.415 45.100 -0.000 0.000 0.659 40 G HN 0.169 nan 8.290 nan 0.000 0.522 41 F N 2.035 122.037 119.950 0.087 0.000 2.438 41 F HA 0.439 4.975 4.527 0.016 0.000 0.356 41 F C 1.131 177.031 175.800 0.167 0.000 1.099 41 F CA -0.361 57.734 58.000 0.159 0.000 1.185 41 F CB 0.700 39.865 39.000 0.275 0.000 1.115 41 F HN 0.097 nan 8.300 nan 0.000 0.526 42 E N 3.904 124.256 120.200 0.252 0.000 2.392 42 E HA 0.173 4.528 4.350 0.009 0.000 0.264 42 E C -0.496 176.261 176.600 0.261 0.000 1.024 42 E CA -0.142 56.396 56.400 0.229 0.000 0.903 42 E CB 0.806 30.589 29.700 0.138 0.000 0.963 42 E HN 0.325 nan 8.360 nan 0.000 0.432 43 I N 3.574 124.288 120.570 0.240 0.000 2.355 43 I HA 0.202 4.377 4.170 0.009 0.000 0.288 43 I C -0.506 175.706 176.117 0.159 0.000 0.999 43 I CA -0.646 60.770 61.300 0.194 0.000 1.163 43 I CB 1.162 39.280 38.000 0.197 0.000 1.316 43 I HN 0.214 nan 8.210 nan 0.000 0.454 44 V N 6.836 126.814 119.914 0.107 0.000 2.350 44 V HA 0.349 4.475 4.120 0.009 0.000 0.285 44 V C 0.335 176.445 176.094 0.028 0.000 1.014 44 V CA -0.639 61.706 62.300 0.076 0.000 0.831 44 V CB 1.835 33.692 31.823 0.056 0.000 1.000 44 V HN 0.382 nan 8.190 nan 0.000 0.433 45 I N 3.724 124.302 120.570 0.015 0.000 2.379 45 I HA 0.276 4.452 4.170 0.009 0.000 0.290 45 I C 0.597 176.678 176.117 -0.060 0.000 1.063 45 I CA 0.707 61.980 61.300 -0.044 0.000 1.351 45 I CB 0.851 38.793 38.000 -0.098 0.000 1.410 45 I HN 0.566 nan 8.210 nan 0.000 0.505 46 S N 4.899 120.556 115.700 -0.072 0.000 2.478 46 S HA 0.671 5.146 4.470 0.009 0.000 0.312 46 S C -0.332 174.209 174.600 -0.099 0.000 1.094 46 S CA -0.311 57.842 58.200 -0.078 0.000 1.081 46 S CB 1.126 64.279 63.200 -0.079 0.000 1.007 46 S HN 0.797 nan 8.310 nan 0.000 0.475 47 T N 2.394 116.891 114.554 -0.094 0.000 2.923 47 T HA 0.647 5.002 4.350 0.009 0.000 0.311 47 T C 0.067 174.721 174.700 -0.077 0.000 1.183 47 T CA -0.010 62.028 62.100 -0.104 0.000 1.020 47 T CB 1.342 70.123 68.868 -0.145 0.000 1.165 47 T HN 0.687 nan 8.240 nan 0.000 0.482 48 A N 3.066 125.854 122.820 -0.053 0.000 2.345 48 A HA 0.358 4.684 4.320 0.009 0.000 0.225 48 A C 1.058 178.611 177.584 -0.052 0.000 1.243 48 A CA -0.271 51.766 52.037 -0.001 0.000 0.875 48 A CB -0.238 18.829 19.000 0.113 0.000 0.929 48 A HN 0.758 nan 8.150 nan 0.000 0.502 49 R N 0.957 121.381 120.500 -0.126 0.000 2.537 49 R HA -0.063 4.283 4.340 0.009 0.000 0.281 49 R C -0.131 176.082 176.300 -0.144 0.000 0.988 49 R CA 0.695 56.666 56.100 -0.214 0.000 1.077 49 R CB -0.048 30.030 30.300 -0.371 0.000 0.932 49 R HN 0.452 nan 8.270 nan 0.000 0.409 50 N N 2.569 121.175 118.700 -0.157 0.000 2.815 50 N HA -0.231 4.514 4.740 0.009 0.000 0.247 50 N C 0.652 176.088 175.510 -0.124 0.000 1.030 50 N CA 1.493 54.461 53.050 -0.137 0.000 0.881 50 N CB -0.644 37.865 38.487 0.038 0.000 1.134 50 N HN 0.623 nan 8.380 nan 0.000 0.582 51 M N -0.070 119.435 119.600 -0.159 0.000 2.159 51 M HA -0.054 4.431 4.480 0.009 0.000 0.263 51 M C 2.207 178.333 176.300 -0.290 0.000 1.063 51 M CA 1.364 56.584 55.300 -0.134 0.000 1.110 51 M CB -0.549 32.020 32.600 -0.052 0.000 1.374 51 M HN 0.290 nan 8.290 nan 0.000 0.411 52 R N -0.105 120.018 120.500 -0.628 0.000 2.064 52 R HA -0.116 4.230 4.340 0.009 0.000 0.228 52 R C 1.996 178.013 176.300 -0.471 0.000 1.144 52 R CA 2.162 57.774 56.100 -0.814 0.000 0.932 52 R CB -0.578 28.906 30.300 -1.359 0.000 0.833 52 R HN 0.272 nan 8.270 nan 0.000 0.429 53 T N 0.485 114.754 114.554 -0.476 0.000 2.624 53 T HA -0.205 4.150 4.350 0.009 0.000 0.268 53 T C 1.302 175.717 174.700 -0.474 0.000 1.041 53 T CA 1.893 63.681 62.100 -0.519 0.000 1.159 53 T CB -0.397 68.029 68.868 -0.736 0.000 0.863 53 T HN 0.356 nan 8.240 nan 0.000 0.434 54 Y N 1.126 121.355 120.300 -0.118 0.000 2.461 54 Y HA 0.284 4.840 4.550 0.009 0.000 0.277 54 Y C 0.793 176.654 175.900 -0.065 0.000 1.182 54 Y CA -0.776 57.279 58.100 -0.075 0.000 1.276 54 Y CB -0.754 37.680 38.460 -0.043 0.000 1.087 54 Y HN 0.338 nan 8.280 nan 0.000 0.519 55 E N -0.325 119.873 120.200 -0.003 0.000 2.252 55 E HA -0.261 4.095 4.350 0.009 0.000 0.218 55 E C 1.349 177.970 176.600 0.034 0.000 1.253 55 E CA 0.446 56.844 56.400 -0.003 0.000 0.705 55 E CB -1.623 28.082 29.700 0.010 0.000 1.172 55 E HN 0.710 nan 8.360 nan 0.000 0.369 56 G N 0.438 109.260 108.800 0.036 0.000 2.184 56 G HA2 -0.380 3.585 3.960 0.009 0.000 0.264 56 G HA3 -0.380 3.585 3.960 0.009 0.000 0.264 56 G C 0.077 175.005 174.900 0.046 0.000 0.975 56 G CA 0.177 45.304 45.100 0.045 0.000 0.642 56 G HN 0.397 nan 8.290 nan 0.000 0.536 57 N N 0.808 119.548 118.700 0.066 0.000 2.508 57 N HA 0.302 5.048 4.740 0.009 0.000 0.253 57 N C 1.736 177.247 175.510 0.002 0.000 1.145 57 N CA 0.546 53.616 53.050 0.033 0.000 0.973 57 N CB 1.038 39.547 38.487 0.035 0.000 1.305 57 N HN 0.674 nan 8.380 nan 0.000 0.506 58 V N 3.265 123.175 119.914 -0.006 0.000 2.720 58 V HA -0.023 4.103 4.120 0.009 0.000 0.256 58 V C 1.846 177.903 176.094 -0.062 0.000 1.082 58 V CA 2.169 64.454 62.300 -0.025 0.000 1.101 58 V CB -0.833 30.980 31.823 -0.015 0.000 0.693 58 V HN 0.514 nan 8.190 nan 0.000 0.479 59 G N 0.025 108.785 108.800 -0.066 0.000 2.442 59 G HA2 -0.243 3.722 3.960 0.009 0.000 0.219 59 G HA3 -0.243 3.722 3.960 0.009 0.000 0.219 59 G C 1.678 176.492 174.900 -0.143 0.000 1.141 59 G CA 1.088 46.137 45.100 -0.085 0.000 0.763 59 G HN 0.570 nan 8.290 nan 0.000 0.554 60 K N -0.415 119.858 120.400 -0.210 0.000 2.166 60 K HA 0.223 4.548 4.320 0.009 0.000 0.201 60 K C 2.447 178.794 176.600 -0.422 0.000 1.052 60 K CA 0.190 56.240 56.287 -0.394 0.000 0.969 60 K CB -0.051 32.018 32.500 -0.718 0.000 0.761 60 K HN 0.303 nan 8.250 nan 0.000 0.459 61 I N 2.091 122.511 120.570 -0.249 0.000 2.226 61 I HA -0.301 3.875 4.170 0.009 0.000 0.245 61 I C 1.568 177.646 176.117 -0.066 0.000 1.100 61 I CA 1.015 62.282 61.300 -0.056 0.000 1.374 61 I CB -0.370 37.646 38.000 0.027 0.000 1.057 61 I HN 0.149 nan 8.210 nan 0.000 0.413 62 N N 0.891 119.535 118.700 -0.093 0.000 2.272 62 N HA -0.151 4.594 4.740 0.009 0.000 0.185 62 N C 1.767 177.201 175.510 -0.127 0.000 1.014 62 N CA 1.445 54.441 53.050 -0.089 0.000 0.870 62 N CB -0.218 38.221 38.487 -0.080 0.000 0.975 62 N HN 0.424 nan 8.380 nan 0.000 0.433 63 I N -0.921 119.520 120.570 -0.216 0.000 2.556 63 I HA -0.103 4.072 4.170 0.009 0.000 0.251 63 I C 1.276 177.194 176.117 -0.332 0.000 1.105 63 I CA 0.828 61.918 61.300 -0.350 0.000 1.436 63 I CB 0.019 37.657 38.000 -0.603 0.000 1.139 63 I HN 0.095 nan 8.210 nan 0.000 0.438 64 H N -1.294 117.735 119.070 -0.068 0.000 2.654 64 H HA 0.129 4.690 4.556 0.009 0.000 0.264 64 H C 1.699 177.070 175.328 0.072 0.000 0.954 64 H CA 0.863 56.923 56.048 0.020 0.000 1.199 64 H CB 0.524 30.330 29.762 0.074 0.000 1.446 64 H HN 0.109 nan 8.280 nan 0.000 0.516 65 T N -0.323 114.314 114.554 0.139 0.000 3.056 65 T HA 0.090 4.445 4.350 0.009 0.000 0.241 65 T C 1.951 176.664 174.700 0.023 0.000 1.006 65 T CA -0.016 62.142 62.100 0.098 0.000 1.115 65 T CB 0.094 69.018 68.868 0.093 0.000 0.939 65 T HN 0.101 nan 8.240 nan 0.000 0.462 66 L N 1.281 122.503 121.223 -0.002 0.000 2.017 66 L HA -0.037 4.308 4.340 0.009 0.000 0.208 66 L C -0.727 176.142 176.870 -0.002 0.000 1.073 66 L CA 1.559 56.387 54.840 -0.020 0.000 0.745 66 L CB -1.004 41.038 42.059 -0.029 0.000 0.894 66 L HN 0.167 nan 8.230 nan 0.000 0.432 67 P HA -0.212 nan 4.420 nan 0.000 0.215 67 P C 1.750 179.085 177.300 0.059 0.000 1.157 67 P CA 1.669 64.787 63.100 0.032 0.000 0.874 67 P CB 0.024 31.741 31.700 0.027 0.000 0.790 68 I N -1.570 119.042 120.570 0.071 0.000 2.315 68 I HA -0.201 3.975 4.170 0.009 0.000 0.248 68 I C 2.255 178.439 176.117 0.112 0.000 1.117 68 I CA 1.120 62.484 61.300 0.107 0.000 1.404 68 I CB -0.437 37.636 38.000 0.122 0.000 1.071 68 I HN -0.123 nan 8.210 nan 0.000 0.419 69 I N 0.592 121.182 120.570 0.033 0.000 2.127 69 I HA -0.336 3.839 4.170 0.009 0.000 0.241 69 I C 2.820 178.974 176.117 0.061 0.000 1.075 69 I CA 2.203 63.502 61.300 -0.002 0.000 1.334 69 I CB -0.670 37.273 38.000 -0.094 0.000 1.040 69 I HN 0.404 nan 8.210 nan 0.000 0.405 70 T N -1.868 112.705 114.554 0.031 0.000 2.812 70 T HA -0.210 4.145 4.350 0.009 0.000 0.264 70 T C 1.754 176.532 174.700 0.128 0.000 1.042 70 T CA 1.285 63.408 62.100 0.040 0.000 1.140 70 T CB -0.439 68.463 68.868 0.058 0.000 0.870 70 T HN 0.451 nan 8.240 nan 0.000 0.445 71 E N -0.248 120.030 120.200 0.131 0.000 2.070 71 E HA -0.229 4.126 4.350 0.009 0.000 0.197 71 E C 1.949 178.646 176.600 0.162 0.000 1.004 71 E CA 1.553 58.029 56.400 0.127 0.000 0.805 71 E CB -0.473 29.297 29.700 0.116 0.000 0.744 71 E HN 0.758 nan 8.360 nan 0.000 0.451 72 W N 1.097 122.431 121.300 0.057 0.000 2.355 72 W HA -0.158 4.500 4.660 -0.003 0.000 0.309 72 W C 2.096 178.706 176.519 0.152 0.000 1.206 72 W CA 1.602 59.017 57.345 0.117 0.000 1.284 72 W CB -0.298 29.235 29.460 0.122 0.000 1.145 72 W HN 0.079 nan 8.180 nan 0.000 0.502 73 L N 0.178 121.633 121.223 0.386 0.000 2.046 73 L HA -0.247 4.098 4.340 0.009 0.000 0.208 73 L C 2.152 179.119 176.870 0.160 0.000 1.077 73 L CA 1.698 56.701 54.840 0.271 0.000 0.747 73 L CB -0.907 41.219 42.059 0.112 0.000 0.896 73 L HN -0.100 nan 8.230 nan 0.000 0.432 74 D N 0.289 120.782 120.400 0.155 0.000 2.117 74 D HA -0.197 4.449 4.640 0.009 0.000 0.197 74 D C 2.101 178.367 176.300 -0.057 0.000 0.987 74 D CA 1.482 55.534 54.000 0.087 0.000 0.829 74 D CB -0.109 40.743 40.800 0.086 0.000 0.961 74 D HN 0.443 nan 8.370 nan 0.000 0.460 75 K N -0.251 120.045 120.400 -0.173 0.000 2.217 75 K HA -0.078 4.247 4.320 0.009 0.000 0.202 75 K C 1.252 177.545 176.600 -0.512 0.000 1.051 75 K CA 1.090 57.171 56.287 -0.343 0.000 0.952 75 K CB -0.194 32.061 32.500 -0.408 0.000 0.736 75 K HN 0.224 nan 8.250 nan 0.000 0.453 76 H N 1.134 119.991 119.070 -0.355 0.000 2.524 76 H HA 0.145 4.710 4.556 0.014 0.000 0.280 76 H C -0.266 174.951 175.328 -0.184 0.000 1.018 76 H CA 0.178 56.008 56.048 -0.363 0.000 1.165 76 H CB 0.281 29.620 29.762 -0.704 0.000 1.411 76 H HN 0.320 nan 8.280 nan 0.000 0.569 77 Q N 0.217 119.986 119.800 -0.052 0.000 2.439 77 Q HA -0.137 4.209 4.340 0.009 0.000 0.325 77 Q C -0.679 175.342 176.000 0.034 0.000 1.372 77 Q CA 0.107 55.905 55.803 -0.009 0.000 0.909 77 Q CB -1.393 27.330 28.738 -0.025 0.000 1.167 77 Q HN 0.130 nan 8.270 nan 0.000 0.418 78 V N 1.588 121.561 119.914 0.099 0.000 2.461 78 V HA 0.345 4.471 4.120 0.009 0.000 0.275 78 V C -1.284 174.905 176.094 0.158 0.000 1.047 78 V CA -1.336 61.056 62.300 0.153 0.000 0.955 78 V CB 0.719 32.678 31.823 0.227 0.000 0.988 78 V HN 0.221 nan 8.190 nan 0.000 0.471 79 P HA 0.316 nan 4.420 nan 0.000 0.276 79 P C -1.382 175.954 177.300 0.060 0.000 1.230 79 P CA 0.099 63.115 63.100 -0.140 0.000 0.776 79 P CB 0.403 31.901 31.700 -0.336 0.000 0.888 80 Y N -0.910 119.352 120.300 -0.063 0.000 2.521 80 Y HA 0.421 4.975 4.550 0.007 0.000 0.332 80 Y C -0.175 175.738 175.900 0.023 0.000 1.121 80 Y CA -0.905 57.199 58.100 0.006 0.000 1.037 80 Y CB 0.620 39.095 38.460 0.025 0.000 1.330 80 Y HN 0.164 nan 8.280 nan 0.000 0.452 81 D N 1.285 121.789 120.400 0.173 0.000 2.423 81 D HA 0.110 4.755 4.640 0.009 0.000 0.212 81 D C -0.562 175.841 176.300 0.173 0.000 1.060 81 D CA 0.524 54.592 54.000 0.115 0.000 0.872 81 D CB 1.281 42.151 40.800 0.117 0.000 1.012 81 D HN 0.733 nan 8.370 nan 0.000 0.503 82 E N 0.544 120.883 120.200 0.231 0.000 2.343 82 E HA 0.500 4.856 4.350 0.009 0.000 0.278 82 E C -0.934 175.746 176.600 0.133 0.000 0.910 82 E CA -0.485 56.015 56.400 0.167 0.000 0.757 82 E CB 3.019 32.778 29.700 0.098 0.000 1.218 82 E HN -0.085 nan 8.360 nan 0.000 0.435 83 I N 2.876 123.486 120.570 0.066 0.000 2.474 83 I HA 0.401 4.576 4.170 0.009 0.000 0.294 83 I C -0.802 175.305 176.117 -0.017 0.000 1.005 83 I CA -0.718 60.567 61.300 -0.025 0.000 1.113 83 I CB 1.253 39.190 38.000 -0.105 0.000 1.289 83 I HN 0.244 nan 8.210 nan 0.000 0.436 84 L N 6.812 128.015 121.223 -0.033 0.000 2.349 84 L HA 0.601 4.946 4.340 0.009 0.000 0.278 84 L C -0.127 176.716 176.870 -0.046 0.000 0.996 84 L CA -0.845 53.978 54.840 -0.029 0.000 0.825 84 L CB 1.807 43.852 42.059 -0.024 0.000 1.243 84 L HN 0.419 nan 8.230 nan 0.000 0.412 85 V N -0.565 119.325 119.914 -0.040 0.000 3.267 85 V HA 0.903 5.028 4.120 0.009 0.000 0.317 85 V C 0.896 176.972 176.094 -0.029 0.000 1.131 85 V CA 0.171 62.446 62.300 -0.043 0.000 1.031 85 V CB 1.285 33.083 31.823 -0.041 0.000 1.159 85 V HN 0.931 nan 8.190 nan 0.000 0.454 86 G N -0.200 108.588 108.800 -0.021 0.000 2.143 86 G HA2 -0.258 3.707 3.960 0.009 0.000 0.249 86 G HA3 -0.258 3.707 3.960 0.009 0.000 0.249 86 G C 0.283 175.182 174.900 -0.002 0.000 0.981 86 G CA 0.492 45.589 45.100 -0.005 0.000 0.665 86 G HN 1.131 nan 8.290 nan 0.000 0.528 87 K N 1.454 121.846 120.400 -0.015 0.000 2.485 87 K HA 0.238 4.564 4.320 0.009 0.000 0.277 87 K C -1.716 174.896 176.600 0.021 0.000 0.990 87 K CA -0.871 55.404 56.287 -0.020 0.000 0.994 87 K CB 0.534 33.002 32.500 -0.053 0.000 0.906 87 K HN 0.129 nan 8.250 nan 0.000 0.488 88 P HA -0.116 nan 4.420 nan 0.000 0.264 88 P C -1.081 176.288 177.300 0.114 0.000 1.193 88 P CA 0.075 63.212 63.100 0.060 0.000 0.763 88 P CB 0.224 31.936 31.700 0.021 0.000 0.810 89 W N 5.052 126.332 121.300 -0.034 0.000 2.335 89 W HA 0.213 4.877 4.660 0.007 0.000 0.306 89 W C 0.538 177.045 176.519 -0.019 0.000 1.216 89 W CA -0.494 56.832 57.345 -0.031 0.000 1.237 89 W CB 0.273 29.719 29.460 -0.023 0.000 1.243 89 W HN 0.404 nan 8.180 nan 0.000 0.493 90 C N 5.047 124.092 119.300 -0.425 0.000 2.500 90 C HA 0.448 4.914 4.460 0.009 0.000 0.273 90 C C 1.425 175.967 174.990 -0.747 0.000 1.428 90 C CA 0.444 59.198 59.018 -0.440 0.000 1.766 90 C CB -1.660 25.934 27.740 -0.243 0.000 1.817 90 C HN 1.045 nan 8.230 nan 0.000 0.543 91 G N -0.109 107.698 108.800 -1.656 0.000 2.728 91 G HA2 -0.195 3.770 3.960 0.009 0.000 0.294 91 G HA3 -0.195 3.770 3.960 0.009 0.000 0.294 91 G C 0.492 174.950 174.900 -0.736 0.000 1.342 91 G CA 0.269 44.367 45.100 -1.671 0.000 0.866 91 G HN 0.354 nan 8.290 nan 0.000 0.534 92 H N 0.510 119.351 119.070 -0.381 0.000 2.270 92 H HA -0.044 4.519 4.556 0.011 0.000 0.299 92 H C 2.017 177.292 175.328 -0.089 0.000 1.077 92 H CA 2.360 58.341 56.048 -0.111 0.000 1.294 92 H CB 0.021 29.780 29.762 -0.005 0.000 1.371 92 H HN 0.502 nan 8.280 nan 0.000 0.491 93 D N 0.255 120.766 120.400 0.185 0.000 2.340 93 D HA 0.079 4.725 4.640 0.009 0.000 0.220 93 D C 1.059 177.425 176.300 0.110 0.000 1.039 93 D CA 0.374 54.475 54.000 0.168 0.000 0.866 93 D CB -0.230 40.625 40.800 0.092 0.000 0.913 93 D HN 0.337 nan 8.370 nan 0.000 0.523 94 G N 0.331 109.108 108.800 -0.038 0.000 2.599 94 G HA2 0.446 4.412 3.960 0.009 0.000 0.264 94 G HA3 0.446 4.412 3.960 0.009 0.000 0.264 94 G C -0.304 174.639 174.900 0.072 0.000 1.200 94 G CA -0.382 44.654 45.100 -0.107 0.000 0.896 94 G HN 0.158 nan 8.290 nan 0.000 0.536 95 F N -2.054 117.870 119.950 -0.044 0.000 2.985 95 F HA 0.660 5.194 4.527 0.011 0.000 0.322 95 F C -1.749 174.103 175.800 0.087 0.000 1.187 95 F CA -1.996 56.010 58.000 0.010 0.000 0.910 95 F CB 1.463 40.470 39.000 0.012 0.000 1.411 95 F HN 0.518 nan 8.300 nan 0.000 0.492 96 Y N 2.098 122.551 120.300 0.254 0.000 2.377 96 Y HA 0.801 5.355 4.550 0.007 0.000 0.339 96 Y C -1.279 174.735 175.900 0.191 0.000 1.011 96 Y CA -2.256 55.914 58.100 0.116 0.000 1.093 96 Y CB 1.450 39.951 38.460 0.069 0.000 1.201 96 Y HN 0.596 nan 8.280 nan 0.000 0.455 97 I N 6.234 126.579 120.570 -0.374 0.000 2.418 97 I HA 0.353 4.528 4.170 0.009 0.000 0.287 97 I C -1.239 174.518 176.117 -0.600 0.000 1.008 97 I CA -0.550 60.553 61.300 -0.327 0.000 1.104 97 I CB 1.718 39.662 38.000 -0.093 0.000 1.264 97 I HN 0.504 nan 8.210 nan 0.000 0.438 98 D N 5.098 125.198 120.400 -0.499 0.000 2.977 98 D HA 0.056 4.701 4.640 0.009 0.000 0.220 98 D C 0.102 176.289 176.300 -0.188 0.000 1.267 98 D CA -0.324 53.437 54.000 -0.398 0.000 0.884 98 D CB 2.185 42.662 40.800 -0.539 0.000 1.667 98 D HN 0.653 nan 8.370 nan 0.000 0.536 99 D N 2.207 122.520 120.400 -0.145 0.000 2.350 99 D HA -0.124 4.522 4.640 0.009 0.000 0.216 99 D C 0.436 176.606 176.300 -0.217 0.000 0.968 99 D CA 0.527 54.464 54.000 -0.105 0.000 0.894 99 D CB 0.299 41.049 40.800 -0.083 0.000 0.909 99 D HN 0.154 nan 8.370 nan 0.000 0.520 100 R N 0.411 120.710 120.500 -0.335 0.000 2.767 100 R HA 0.514 4.859 4.340 0.009 0.000 0.377 100 R C -0.365 175.808 176.300 -0.212 0.000 1.151 100 R CA -0.321 55.335 56.100 -0.741 0.000 1.046 100 R CB 0.841 30.776 30.300 -0.609 0.000 1.404 100 R HN 0.136 nan 8.270 nan 0.000 0.580 101 A N 0.900 123.766 122.820 0.078 0.000 2.304 101 A HA 0.604 4.929 4.320 0.009 0.000 0.323 101 A C 0.117 177.870 177.584 0.282 0.000 1.195 101 A CA -0.620 51.529 52.037 0.187 0.000 0.826 101 A CB 1.246 20.311 19.000 0.107 0.000 1.184 101 A HN 0.101 nan 8.150 nan 0.000 0.496 102 V N 0.700 120.748 119.914 0.224 0.000 2.769 102 V HA 0.738 4.863 4.120 0.009 0.000 0.312 102 V C -0.188 175.960 176.094 0.089 0.000 1.061 102 V CA -1.091 61.299 62.300 0.150 0.000 0.931 102 V CB 1.527 33.430 31.823 0.133 0.000 1.010 102 V HN 0.923 nan 8.190 nan 0.000 0.433 103 R N 3.477 124.022 120.500 0.076 0.000 2.459 103 R HA 0.423 4.769 4.340 0.009 0.000 0.281 103 R C -1.730 174.614 176.300 0.074 0.000 1.050 103 R CA -1.561 54.574 56.100 0.058 0.000 1.055 103 R CB 1.425 31.749 30.300 0.041 0.000 1.045 103 R HN 0.567 nan 8.270 nan 0.000 0.495 104 P HA -0.247 nan 4.420 nan 0.000 0.217 104 P C 0.964 178.341 177.300 0.128 0.000 1.151 104 P CA 1.620 64.786 63.100 0.111 0.000 0.849 104 P CB 0.170 31.913 31.700 0.072 0.000 0.787 105 S N -0.901 114.843 115.700 0.073 0.000 2.423 105 S HA -0.145 4.330 4.470 0.009 0.000 0.231 105 S C 1.837 176.464 174.600 0.044 0.000 1.014 105 S CA 0.967 59.196 58.200 0.049 0.000 0.965 105 S CB -1.025 62.190 63.200 0.026 0.000 0.785 105 S HN 0.243 nan 8.310 nan 0.000 0.495 106 E N 0.384 120.620 120.200 0.061 0.000 2.072 106 E HA -0.026 4.329 4.350 0.009 0.000 0.190 106 E C 1.730 178.376 176.600 0.077 0.000 0.982 106 E CA 1.095 57.524 56.400 0.048 0.000 0.803 106 E CB -0.307 29.417 29.700 0.041 0.000 0.755 106 E HN 0.593 nan 8.360 nan 0.000 0.453 107 F N 1.800 121.721 119.950 -0.047 0.000 2.134 107 F HA -0.152 4.380 4.527 0.009 0.000 0.299 107 F C 2.188 177.964 175.800 -0.041 0.000 1.097 107 F CA 1.409 59.367 58.000 -0.072 0.000 1.264 107 F CB -0.406 38.531 39.000 -0.105 0.000 1.001 107 F HN -0.067 nan 8.300 nan 0.000 0.479 108 A N -0.575 122.194 122.820 -0.085 0.000 1.969 108 A HA -0.139 4.187 4.320 0.009 0.000 0.218 108 A C 2.282 179.776 177.584 -0.150 0.000 1.169 108 A CA 2.075 54.011 52.037 -0.169 0.000 0.635 108 A CB -1.119 17.861 19.000 -0.034 0.000 0.810 108 A HN 0.505 nan 8.150 nan 0.000 0.445 109 S N -1.885 113.761 115.700 -0.090 0.000 2.497 109 S HA 0.372 4.848 4.470 0.009 0.000 0.218 109 S C 0.752 175.310 174.600 -0.070 0.000 1.023 109 S CA -0.171 57.990 58.200 -0.066 0.000 0.913 109 S CB -0.183 62.995 63.200 -0.035 0.000 0.800 109 S HN 0.401 nan 8.310 nan 0.000 0.505 110 M N 2.602 122.156 119.600 -0.076 0.000 2.573 110 M HA 0.448 4.933 4.480 0.009 0.000 0.309 110 M C -0.120 176.135 176.300 -0.075 0.000 1.202 110 M CA -0.873 54.388 55.300 -0.065 0.000 0.975 110 M CB 1.091 33.659 32.600 -0.053 0.000 1.600 110 M HN 0.321 nan 8.290 nan 0.000 0.479 111 N N 0.205 118.866 118.700 -0.065 0.000 2.604 111 N HA 0.282 5.028 4.740 0.009 0.000 0.297 111 N C 0.172 175.642 175.510 -0.066 0.000 1.266 111 N CA -0.745 52.261 53.050 -0.072 0.000 0.961 111 N CB 0.200 38.638 38.487 -0.082 0.000 1.166 111 N HN 0.551 nan 8.380 nan 0.000 0.601 112 L N -0.141 121.015 121.223 -0.111 0.000 2.017 112 L HA -0.087 4.258 4.340 0.009 0.000 0.208 112 L C 2.287 179.017 176.870 -0.234 0.000 1.073 112 L CA 1.941 56.673 54.840 -0.180 0.000 0.745 112 L CB -1.405 40.520 42.059 -0.224 0.000 0.894 112 L HN 0.925 nan 8.230 nan 0.000 0.432 113 E N -0.510 119.628 120.200 -0.104 0.000 2.070 113 E HA -0.308 4.047 4.350 0.009 0.000 0.197 113 E C 1.979 178.573 176.600 -0.010 0.000 1.004 113 E CA 2.005 58.399 56.400 -0.009 0.000 0.805 113 E CB -0.257 29.450 29.700 0.011 0.000 0.744 113 E HN 0.632 nan 8.360 nan 0.000 0.451 114 E N 0.255 120.427 120.200 -0.047 0.000 2.085 114 E HA -0.181 4.175 4.350 0.009 0.000 0.194 114 E C 2.226 178.762 176.600 -0.106 0.000 0.994 114 E CA 1.538 57.905 56.400 -0.056 0.000 0.801 114 E CB -0.090 29.576 29.700 -0.057 0.000 0.743 114 E HN 0.425 nan 8.360 nan 0.000 0.453 115 I N 0.346 120.825 120.570 -0.152 0.000 2.226 115 I HA -0.273 3.902 4.170 0.009 0.000 0.245 115 I C 2.126 178.001 176.117 -0.403 0.000 1.100 115 I CA 1.517 62.632 61.300 -0.309 0.000 1.374 115 I CB -0.781 37.104 38.000 -0.193 0.000 1.057 115 I HN 0.285 nan 8.210 nan 0.000 0.413 116 H N 0.525 119.515 119.070 -0.135 0.000 2.352 116 H HA -0.191 4.372 4.556 0.012 0.000 0.299 116 H C 2.357 177.680 175.328 -0.008 0.000 1.097 116 H CA 1.102 57.161 56.048 0.019 0.000 1.311 116 H CB 0.108 29.932 29.762 0.103 0.000 1.377 116 H HN 0.418 nan 8.280 nan 0.000 0.504 117 Q N 0.387 120.236 119.800 0.083 0.000 2.124 117 Q HA -0.139 4.206 4.340 0.009 0.000 0.202 117 Q C 2.426 178.425 176.000 -0.001 0.000 0.977 117 Q CA 0.788 56.616 55.803 0.041 0.000 0.850 117 Q CB 0.026 28.775 28.738 0.018 0.000 0.901 117 Q HN 0.508 nan 8.270 nan 0.000 0.429 118 L N -0.397 120.758 121.223 -0.114 0.000 2.079 118 L HA -0.191 4.155 4.340 0.009 0.000 0.210 118 L C 1.860 178.730 176.870 -0.001 0.000 1.081 118 L CA 1.097 55.850 54.840 -0.146 0.000 0.752 118 L CB -0.141 41.716 42.059 -0.336 0.000 0.896 118 L HN 0.242 nan 8.230 nan 0.000 0.433 119 F N -0.540 119.462 119.950 0.087 0.000 2.317 119 F HA -0.060 4.473 4.527 0.010 0.000 0.293 119 F C 2.504 178.333 175.800 0.049 0.000 1.085 119 F CA 0.527 58.570 58.000 0.071 0.000 1.390 119 F CB -0.778 38.282 39.000 0.099 0.000 1.077 119 F HN -0.009 nan 8.300 nan 0.000 0.517 120 E N 0.924 121.262 120.200 0.230 0.000 2.153 120 E HA -0.174 4.181 4.350 0.009 0.000 0.194 120 E C 2.039 178.695 176.600 0.095 0.000 0.988 120 E CA 1.203 57.681 56.400 0.130 0.000 0.811 120 E CB -0.208 29.549 29.700 0.096 0.000 0.746 120 E HN 0.184 nan 8.360 nan 0.000 0.466 121 K N -0.141 120.313 120.400 0.090 0.000 2.211 121 K HA -0.180 4.146 4.320 0.009 0.000 0.204 121 K C 1.732 178.373 176.600 0.069 0.000 1.047 121 K CA 1.308 57.634 56.287 0.066 0.000 0.935 121 K CB -0.009 32.523 32.500 0.052 0.000 0.728 121 K HN -0.003 nan 8.250 nan 0.000 0.452 122 E N 0.752 121.011 120.200 0.098 0.000 2.358 122 E HA 0.000 4.356 4.350 0.009 0.000 0.195 122 E C -0.030 176.602 176.600 0.052 0.000 1.010 122 E CA 0.763 57.211 56.400 0.081 0.000 0.856 122 E CB 0.277 30.045 29.700 0.113 0.000 0.795 122 E HN 0.092 nan 8.360 nan 0.000 0.504 123 K N 0.000 120.432 120.400 0.053 0.000 2.780 123 K HA 0.000 4.325 4.320 0.009 0.000 0.191 123 K CA 0.000 56.307 56.287 0.034 0.000 0.838 123 K CB 0.000 32.522 32.500 0.036 0.000 1.064 123 K HN 0.000 nan 8.250 nan 0.000 0.543