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 3bdd_1_D DATA FIRST_RESID 2 DATA SEQUENCE QEXEDLLYRL KVADETISNL FEKQLGISLT RYSILQTLLK DAPLHQLALQ DATA SEQUENCE ERLQIDRAAV TRHLKLLEES GYIIRKXXXX XXXXVLVWPT EQAREALITN DATA SEQUENCE PSAHHQAIKT SXNQILTVEE SEQFLATLDK LLIGLQNLPI 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.003 176.000 0.005 0.000 1.003 2 Q CA 0.000 55.804 55.803 0.001 0.000 1.022 2 Q CB 0.000 28.738 28.738 0.001 0.000 1.108 6 D N 1.255 121.691 120.400 0.060 0.000 2.092 6 D HA -0.052 4.590 4.640 0.003 0.000 0.193 6 D C 2.067 178.430 176.300 0.106 0.000 0.994 6 D CA 2.104 56.155 54.000 0.084 0.000 0.828 6 D CB -0.334 40.498 40.800 0.052 0.000 0.963 6 D HN 0.363 nan 8.370 nan 0.000 0.450 7 L N -0.047 121.215 121.223 0.065 0.000 2.012 7 L HA -0.173 4.169 4.340 0.003 0.000 0.210 7 L C 2.331 179.230 176.870 0.047 0.000 1.073 7 L CA 1.226 56.095 54.840 0.049 0.000 0.748 7 L CB -0.259 41.814 42.059 0.023 0.000 0.891 7 L HN 0.198 nan 8.230 nan 0.000 0.431 8 L N -1.484 119.771 121.223 0.052 0.000 2.046 8 L HA -0.271 4.071 4.340 0.003 0.000 0.208 8 L C 2.541 179.448 176.870 0.062 0.000 1.077 8 L CA 1.563 56.430 54.840 0.045 0.000 0.747 8 L CB -0.809 41.280 42.059 0.049 0.000 0.896 8 L HN 0.338 nan 8.230 nan 0.000 0.432 9 Y N 0.750 121.053 120.300 0.004 0.000 2.200 9 Y HA -0.144 4.408 4.550 0.003 0.000 0.290 9 Y C 2.834 178.742 175.900 0.014 0.000 1.137 9 Y CA 1.244 59.349 58.100 0.008 0.000 1.163 9 Y CB -0.054 38.410 38.460 0.007 0.000 0.988 9 Y HN -0.028 nan 8.280 nan 0.000 0.518 10 R N -0.313 120.221 120.500 0.057 0.000 2.105 10 R HA -0.199 4.142 4.340 0.003 0.000 0.239 10 R C 2.140 178.405 176.300 -0.058 0.000 1.135 10 R CA 1.499 57.602 56.100 0.006 0.000 0.967 10 R CB -1.078 29.258 30.300 0.060 0.000 0.861 10 R HN 0.366 nan 8.270 nan 0.000 0.442 11 L N 1.635 122.831 121.223 -0.044 0.000 2.093 11 L HA -0.138 4.204 4.340 0.003 0.000 0.208 11 L C 2.470 179.285 176.870 -0.092 0.000 1.085 11 L CA 1.759 56.579 54.840 -0.034 0.000 0.755 11 L CB -0.418 41.630 42.059 -0.017 0.000 0.904 11 L HN 0.041 nan 8.230 nan 0.000 0.435 12 K N -1.186 119.104 120.400 -0.183 0.000 2.026 12 K HA -0.136 4.186 4.320 0.003 0.000 0.208 12 K C 1.865 178.314 176.600 -0.251 0.000 1.048 12 K CA 1.795 57.942 56.287 -0.233 0.000 0.929 12 K CB -0.081 32.219 32.500 -0.332 0.000 0.713 12 K HN 0.239 nan 8.250 nan 0.000 0.439 13 V N 1.304 121.011 119.914 -0.346 0.000 2.427 13 V HA -0.207 3.915 4.120 0.003 0.000 0.248 13 V C 2.432 178.464 176.094 -0.104 0.000 1.051 13 V CA 1.821 63.987 62.300 -0.224 0.000 1.048 13 V CB -0.621 31.081 31.823 -0.202 0.000 0.666 13 V HN 0.488 nan 8.190 nan 0.000 0.456 14 A N 0.358 123.129 122.820 -0.081 0.000 1.877 14 A HA -0.299 4.022 4.320 0.003 0.000 0.216 14 A C 2.087 179.652 177.584 -0.032 0.000 1.186 14 A CA 2.143 54.160 52.037 -0.034 0.000 0.620 14 A CB -0.752 18.247 19.000 -0.003 0.000 0.822 14 A HN 0.561 nan 8.150 nan 0.000 0.443 15 D N -0.557 119.818 120.400 -0.042 0.000 2.149 15 D HA -0.209 4.432 4.640 0.003 0.000 0.198 15 D C 1.908 178.186 176.300 -0.037 0.000 0.990 15 D CA 1.718 55.695 54.000 -0.039 0.000 0.839 15 D CB -0.210 40.564 40.800 -0.044 0.000 0.948 15 D HN 0.645 nan 8.370 nan 0.000 0.460 16 E N -1.236 118.938 120.200 -0.044 0.000 2.072 16 E HA -0.123 4.229 4.350 0.003 0.000 0.191 16 E C 1.725 178.318 176.600 -0.011 0.000 0.985 16 E CA 1.414 57.798 56.400 -0.027 0.000 0.801 16 E CB 0.039 29.717 29.700 -0.036 0.000 0.750 16 E HN 0.227 nan 8.360 nan 0.000 0.452 17 T N 0.939 115.485 114.554 -0.014 0.000 2.777 17 T HA -0.085 4.267 4.350 0.003 0.000 0.266 17 T C 1.875 176.581 174.700 0.011 0.000 1.040 17 T CA 1.151 63.251 62.100 -0.001 0.000 1.141 17 T CB -0.150 68.715 68.868 -0.005 0.000 0.868 17 T HN 0.153 nan 8.240 nan 0.000 0.444 18 I N 1.959 122.531 120.570 0.004 0.000 2.179 18 I HA -0.222 3.950 4.170 0.003 0.000 0.242 18 I C 2.878 179.023 176.117 0.047 0.000 1.088 18 I CA 1.520 62.830 61.300 0.017 0.000 1.357 18 I CB -0.496 37.496 38.000 -0.013 0.000 1.051 18 I HN 0.327 nan 8.210 nan 0.000 0.409 19 S N 1.198 116.907 115.700 0.015 0.000 2.359 19 S HA -0.201 4.271 4.470 0.003 0.000 0.224 19 S C 1.851 176.499 174.600 0.080 0.000 1.035 19 S CA 1.528 59.743 58.200 0.026 0.000 1.018 19 S CB -0.664 62.534 63.200 -0.003 0.000 0.876 19 S HN 0.388 nan 8.310 nan 0.000 0.448 20 N N 1.804 120.539 118.700 0.058 0.000 2.084 20 N HA 0.028 4.770 4.740 0.003 0.000 0.190 20 N C 1.633 177.186 175.510 0.070 0.000 1.030 20 N CA 1.133 54.219 53.050 0.059 0.000 0.849 20 N CB -0.905 37.605 38.487 0.038 0.000 1.012 20 N HN 0.312 nan 8.380 nan 0.000 0.423 21 L N -0.020 121.244 121.223 0.067 0.000 2.083 21 L HA -0.027 4.315 4.340 0.003 0.000 0.209 21 L C 2.002 178.910 176.870 0.063 0.000 1.083 21 L CA 1.212 56.085 54.840 0.055 0.000 0.752 21 L CB -0.682 41.402 42.059 0.042 0.000 0.899 21 L HN 0.063 nan 8.230 nan 0.000 0.433 22 F N 0.298 120.218 119.950 -0.051 0.000 2.084 22 F HA -0.208 4.321 4.527 0.002 0.000 0.296 22 F C 2.581 178.337 175.800 -0.073 0.000 1.111 22 F CA 1.957 59.901 58.000 -0.092 0.000 1.224 22 F CB -0.188 38.739 39.000 -0.122 0.000 0.991 22 F HN 0.209 nan 8.300 nan 0.000 0.471 23 E N 0.110 120.443 120.200 0.220 0.000 2.110 23 E HA -0.242 4.110 4.350 0.003 0.000 0.193 23 E C 2.111 178.740 176.600 0.049 0.000 0.988 23 E CA 1.360 57.843 56.400 0.137 0.000 0.804 23 E CB -0.053 29.733 29.700 0.144 0.000 0.745 23 E HN 0.408 nan 8.360 nan 0.000 0.458 24 K N -0.334 120.090 120.400 0.040 0.000 2.103 24 K HA -0.092 4.230 4.320 0.003 0.000 0.204 24 K C 2.314 178.943 176.600 0.048 0.000 1.052 24 K CA 0.974 57.286 56.287 0.041 0.000 0.945 24 K CB 0.125 32.648 32.500 0.038 0.000 0.722 24 K HN 0.115 nan 8.250 nan 0.000 0.443 25 Q N -0.146 119.648 119.800 -0.011 0.000 2.123 25 Q HA 0.021 4.363 4.340 0.003 0.000 0.196 25 Q C 1.777 177.775 176.000 -0.004 0.000 0.958 25 Q CA 0.808 56.627 55.803 0.027 0.000 0.841 25 Q CB 0.307 28.983 28.738 -0.104 0.000 0.915 25 Q HN 0.224 nan 8.270 nan 0.000 0.455 26 L N -1.056 119.995 121.223 -0.287 0.000 2.554 26 L HA 0.208 4.550 4.340 0.003 0.000 0.225 26 L C 1.202 177.943 176.870 -0.214 0.000 1.104 26 L CA 1.095 55.669 54.840 -0.444 0.000 0.866 26 L CB -0.653 40.866 42.059 -0.900 0.000 1.047 26 L HN 0.379 nan 8.230 nan 0.000 0.468 27 G N 1.113 109.906 108.800 -0.010 0.000 2.162 27 G HA2 -0.292 3.670 3.960 0.003 0.000 0.260 27 G HA3 -0.292 3.670 3.960 0.003 0.000 0.260 27 G C 0.365 175.322 174.900 0.096 0.000 0.976 27 G CA 0.529 45.684 45.100 0.092 0.000 0.655 27 G HN 0.357 nan 8.290 nan 0.000 0.533 28 I N 0.729 121.347 120.570 0.079 0.000 2.686 28 I HA 0.434 4.606 4.170 0.003 0.000 0.295 28 I C 0.769 177.028 176.117 0.236 0.000 1.114 28 I CA -0.625 60.758 61.300 0.138 0.000 1.038 28 I CB 2.196 40.259 38.000 0.105 0.000 1.238 28 I HN 0.262 nan 8.210 nan 0.000 0.420 29 S N 4.061 119.877 115.700 0.193 0.000 2.576 29 S HA 0.106 4.578 4.470 0.003 0.000 0.272 29 S C 0.888 175.566 174.600 0.131 0.000 1.352 29 S CA -0.474 57.832 58.200 0.176 0.000 1.021 29 S CB 1.066 64.331 63.200 0.108 0.000 0.887 29 S HN 0.620 nan 8.310 nan 0.000 0.542 30 L N 2.401 123.557 121.223 -0.111 0.000 2.012 30 L HA -0.063 4.279 4.340 0.003 0.000 0.210 30 L C 2.569 179.274 176.870 -0.276 0.000 1.073 30 L CA 2.452 56.952 54.840 -0.568 0.000 0.748 30 L CB -1.719 39.926 42.059 -0.690 0.000 0.891 30 L HN 0.995 nan 8.230 nan 0.000 0.431 31 T N -0.564 113.862 114.554 -0.213 0.000 2.708 31 T HA -0.182 4.170 4.350 0.003 0.000 0.266 31 T C 2.002 176.530 174.700 -0.288 0.000 1.037 31 T CA 1.653 63.583 62.100 -0.283 0.000 1.146 31 T CB -0.232 68.379 68.868 -0.428 0.000 0.865 31 T HN 0.344 nan 8.240 nan 0.000 0.435 32 R N -0.428 119.946 120.500 -0.210 0.000 2.115 32 R HA -0.038 4.304 4.340 0.003 0.000 0.230 32 R C 2.292 178.558 176.300 -0.058 0.000 1.111 32 R CA 1.101 57.133 56.100 -0.113 0.000 0.976 32 R CB -0.412 29.890 30.300 0.004 0.000 0.870 32 R HN 0.438 nan 8.270 nan 0.000 0.445 33 Y N 1.270 121.509 120.300 -0.102 0.000 2.224 33 Y HA -0.205 4.348 4.550 0.004 0.000 0.289 33 Y C 2.319 178.166 175.900 -0.089 0.000 1.146 33 Y CA 1.664 59.728 58.100 -0.060 0.000 1.182 33 Y CB 0.055 38.598 38.460 0.139 0.000 0.983 33 Y HN -0.052 nan 8.280 nan 0.000 0.524 34 S N 0.305 116.030 115.700 0.043 0.000 2.368 34 S HA -0.160 4.312 4.470 0.003 0.000 0.224 34 S C 2.025 176.573 174.600 -0.087 0.000 1.029 34 S CA 1.500 59.685 58.200 -0.025 0.000 0.988 34 S CB -0.447 62.715 63.200 -0.063 0.000 0.838 34 S HN 0.457 nan 8.310 nan 0.000 0.462 35 I N 1.562 122.065 120.570 -0.111 0.000 2.208 35 I HA -0.216 3.956 4.170 0.003 0.000 0.245 35 I C 2.110 178.161 176.117 -0.109 0.000 1.097 35 I CA 1.206 62.446 61.300 -0.100 0.000 1.363 35 I CB -0.418 37.528 38.000 -0.090 0.000 1.051 35 I HN 0.242 nan 8.210 nan 0.000 0.413 36 L N -0.202 120.923 121.223 -0.163 0.000 2.017 36 L HA -0.220 4.122 4.340 0.003 0.000 0.208 36 L C 2.758 179.508 176.870 -0.199 0.000 1.073 36 L CA 1.197 55.916 54.840 -0.201 0.000 0.745 36 L CB -0.651 41.208 42.059 -0.335 0.000 0.894 36 L HN 0.313 nan 8.230 nan 0.000 0.432 37 Q N -0.463 119.195 119.800 -0.237 0.000 2.124 37 Q HA -0.153 4.189 4.340 0.003 0.000 0.202 37 Q C 2.222 178.168 176.000 -0.090 0.000 0.977 37 Q CA 1.958 57.664 55.803 -0.161 0.000 0.850 37 Q CB -0.506 28.163 28.738 -0.116 0.000 0.901 37 Q HN 0.512 nan 8.270 nan 0.000 0.429 38 T N 1.705 116.211 114.554 -0.081 0.000 2.737 38 T HA -0.061 4.291 4.350 0.003 0.000 0.265 38 T C 2.094 176.757 174.700 -0.062 0.000 1.038 38 T CA 0.780 62.844 62.100 -0.061 0.000 1.144 38 T CB -0.190 68.643 68.868 -0.058 0.000 0.866 38 T HN 0.160 nan 8.240 nan 0.000 0.434 39 L N 0.336 121.518 121.223 -0.068 0.000 2.056 39 L HA 0.007 4.348 4.340 0.003 0.000 0.207 39 L C 2.462 179.308 176.870 -0.038 0.000 1.078 39 L CA 0.984 55.789 54.840 -0.058 0.000 0.749 39 L CB -0.565 41.467 42.059 -0.045 0.000 0.901 39 L HN 0.235 nan 8.230 nan 0.000 0.433 40 L N -0.668 120.529 121.223 -0.044 0.000 2.131 40 L HA -0.241 4.101 4.340 0.003 0.000 0.210 40 L C 2.851 179.709 176.870 -0.020 0.000 1.092 40 L CA 1.132 55.955 54.840 -0.028 0.000 0.759 40 L CB -0.495 41.534 42.059 -0.050 0.000 0.903 40 L HN 0.088 nan 8.230 nan 0.000 0.435 41 K N -0.813 119.569 120.400 -0.030 0.000 2.005 41 K HA -0.079 4.242 4.320 0.003 0.000 0.206 41 K C 1.045 177.632 176.600 -0.022 0.000 1.044 41 K CA 1.383 57.657 56.287 -0.022 0.000 0.942 41 K CB -0.386 32.100 32.500 -0.023 0.000 0.727 41 K HN 0.327 nan 8.250 nan 0.000 0.439 42 D N -0.519 119.861 120.400 -0.035 0.000 2.462 42 D HA 0.345 4.987 4.640 0.003 0.000 0.221 42 D C -0.257 176.001 176.300 -0.071 0.000 1.173 42 D CA -0.005 53.969 54.000 -0.044 0.000 0.831 42 D CB 0.413 41.186 40.800 -0.046 0.000 1.001 42 D HN 0.381 nan 8.370 nan 0.000 0.499 43 A N 1.825 124.604 122.820 -0.068 0.000 2.466 43 A HA 0.438 4.760 4.320 0.003 0.000 0.238 43 A C -1.915 175.596 177.584 -0.122 0.000 1.074 43 A CA -0.743 51.218 52.037 -0.128 0.000 0.774 43 A CB -0.126 18.834 19.000 -0.066 0.000 1.015 43 A HN 0.005 nan 8.150 nan 0.000 0.498 44 P HA 0.495 nan 4.420 nan 0.000 0.286 44 P C -1.035 175.961 177.300 -0.507 0.000 1.269 44 P CA -0.082 62.622 63.100 -0.660 0.000 0.787 44 P CB 0.815 31.857 31.700 -1.097 0.000 0.920 45 L N 3.019 123.965 121.223 -0.462 0.000 2.334 45 L HA 0.417 4.759 4.340 0.003 0.000 0.272 45 L C 1.077 177.726 176.870 -0.368 0.000 1.020 45 L CA -1.121 53.521 54.840 -0.329 0.000 0.812 45 L CB 1.002 42.954 42.059 -0.179 0.000 1.264 45 L HN 0.424 nan 8.230 nan 0.000 0.439 46 H N 0.867 119.841 119.070 -0.159 0.000 2.547 46 H HA 0.031 4.590 4.556 0.004 0.000 0.362 46 H C 0.284 175.558 175.328 -0.091 0.000 1.181 46 H CA 0.004 55.977 56.048 -0.123 0.000 1.376 46 H CB 1.558 31.269 29.762 -0.085 0.000 1.488 46 H HN 0.631 nan 8.280 nan 0.000 0.583 47 Q N 1.076 120.920 119.800 0.074 0.000 2.124 47 Q HA -0.137 4.205 4.340 0.003 0.000 0.202 47 Q C 2.066 178.083 176.000 0.029 0.000 0.977 47 Q CA 1.447 57.269 55.803 0.032 0.000 0.850 47 Q CB 0.071 28.828 28.738 0.031 0.000 0.901 47 Q HN 0.587 nan 8.270 nan 0.000 0.429 48 L N -1.290 119.952 121.223 0.032 0.000 2.093 48 L HA 0.074 4.415 4.340 0.003 0.000 0.208 48 L C 2.220 179.097 176.870 0.011 0.000 1.085 48 L CA 1.977 56.822 54.840 0.008 0.000 0.755 48 L CB -1.176 40.871 42.059 -0.019 0.000 0.904 48 L HN 0.049 nan 8.230 nan 0.000 0.435 49 A N 0.152 122.990 122.820 0.029 0.000 1.877 49 A HA -0.148 4.173 4.320 0.003 0.000 0.216 49 A C 2.302 179.885 177.584 -0.002 0.000 1.186 49 A CA 2.056 54.103 52.037 0.017 0.000 0.620 49 A CB -1.041 17.977 19.000 0.032 0.000 0.822 49 A HN 0.467 nan 8.150 nan 0.000 0.443 50 L N -0.181 121.039 121.223 -0.005 0.000 2.046 50 L HA -0.199 4.143 4.340 0.003 0.000 0.208 50 L C 2.589 179.456 176.870 -0.006 0.000 1.077 50 L CA 2.278 57.109 54.840 -0.015 0.000 0.747 50 L CB -0.771 41.277 42.059 -0.018 0.000 0.896 50 L HN 0.509 nan 8.230 nan 0.000 0.432 51 Q N -0.958 118.846 119.800 0.006 0.000 2.096 51 Q HA -0.278 4.064 4.340 0.003 0.000 0.204 51 Q C 2.182 178.183 176.000 0.001 0.000 0.982 51 Q CA 2.083 57.892 55.803 0.010 0.000 0.850 51 Q CB -0.159 28.586 28.738 0.012 0.000 0.901 51 Q HN 0.612 nan 8.270 nan 0.000 0.422 52 E N 0.267 120.466 120.200 -0.003 0.000 2.046 52 E HA -0.165 4.187 4.350 0.003 0.000 0.190 52 E C 1.979 178.572 176.600 -0.011 0.000 0.982 52 E CA 0.574 56.970 56.400 -0.007 0.000 0.800 52 E CB 0.209 29.905 29.700 -0.007 0.000 0.756 52 E HN 0.081 nan 8.360 nan 0.000 0.449 53 R N -0.052 120.439 120.500 -0.014 0.000 2.083 53 R HA -0.118 4.224 4.340 0.003 0.000 0.237 53 R C 2.035 178.322 176.300 -0.022 0.000 1.137 53 R CA 1.167 57.256 56.100 -0.019 0.000 0.951 53 R CB -0.324 29.961 30.300 -0.024 0.000 0.851 53 R HN 0.167 nan 8.270 nan 0.000 0.434 54 L N 0.854 122.063 121.223 -0.024 0.000 2.591 54 L HA 0.111 4.453 4.340 0.003 0.000 0.228 54 L C -0.040 176.817 176.870 -0.022 0.000 1.133 54 L CA 0.643 55.464 54.840 -0.031 0.000 0.880 54 L CB -0.422 41.610 42.059 -0.045 0.000 1.033 54 L HN 0.220 nan 8.230 nan 0.000 0.450 55 Q N 0.562 120.354 119.800 -0.013 0.000 2.460 55 Q HA -0.188 4.154 4.340 0.003 0.000 0.311 55 Q C -0.548 175.453 176.000 0.001 0.000 1.396 55 Q CA 0.689 56.487 55.803 -0.008 0.000 0.838 55 Q CB -1.728 27.003 28.738 -0.012 0.000 1.140 55 Q HN 0.649 nan 8.270 nan 0.000 0.415 56 I N -3.129 117.448 120.570 0.011 0.000 2.802 56 I HA 0.542 4.714 4.170 0.003 0.000 0.298 56 I C 0.087 176.220 176.117 0.028 0.000 1.176 56 I CA -1.520 59.797 61.300 0.029 0.000 1.025 56 I CB 1.755 39.790 38.000 0.059 0.000 1.243 56 I HN -0.024 nan 8.210 nan 0.000 0.424 57 D N 3.535 123.951 120.400 0.026 0.000 2.371 57 D HA 0.213 4.855 4.640 0.003 0.000 0.242 57 D C 1.271 177.583 176.300 0.020 0.000 1.218 57 D CA 0.010 54.020 54.000 0.017 0.000 0.945 57 D CB 0.746 41.551 40.800 0.009 0.000 1.137 57 D HN 0.808 nan 8.370 nan 0.000 0.464 58 R N 0.624 121.131 120.500 0.011 0.000 2.105 58 R HA 0.002 4.344 4.340 0.003 0.000 0.239 58 R C 2.413 178.716 176.300 0.006 0.000 1.135 58 R CA 2.323 58.430 56.100 0.011 0.000 0.967 58 R CB -1.775 28.528 30.300 0.005 0.000 0.861 58 R HN 0.718 nan 8.270 nan 0.000 0.442 59 A N 0.694 123.512 122.820 -0.003 0.000 1.933 59 A HA 0.225 4.547 4.320 0.003 0.000 0.218 59 A C 2.810 180.368 177.584 -0.043 0.000 1.175 59 A CA 1.968 53.994 52.037 -0.019 0.000 0.628 59 A CB -0.793 18.195 19.000 -0.019 0.000 0.814 59 A HN 0.923 nan 8.150 nan 0.000 0.444 60 A N -0.595 122.205 122.820 -0.032 0.000 1.855 60 A HA 0.031 4.353 4.320 0.003 0.000 0.215 60 A C 2.217 179.781 177.584 -0.034 0.000 1.191 60 A CA 1.703 53.695 52.037 -0.074 0.000 0.613 60 A CB -1.043 17.982 19.000 0.042 0.000 0.829 60 A HN 0.398 nan 8.150 nan 0.000 0.442 61 V N 0.154 120.125 119.914 0.095 0.000 2.332 61 V HA -0.244 3.878 4.120 0.003 0.000 0.248 61 V C 2.742 178.885 176.094 0.081 0.000 1.055 61 V CA 2.499 64.882 62.300 0.139 0.000 1.038 61 V CB -1.347 30.528 31.823 0.086 0.000 0.651 61 V HN 0.627 nan 8.190 nan 0.000 0.450 62 T N -0.472 114.100 114.554 0.029 0.000 2.746 62 T HA -0.231 4.121 4.350 0.003 0.000 0.267 62 T C 2.039 176.741 174.700 0.003 0.000 1.039 62 T CA 1.748 63.860 62.100 0.019 0.000 1.142 62 T CB -0.255 68.618 68.868 0.008 0.000 0.866 62 T HN 0.414 nan 8.240 nan 0.000 0.444 63 R N -0.026 120.441 120.500 -0.055 0.000 2.075 63 R HA -0.123 4.219 4.340 0.003 0.000 0.232 63 R C 2.385 178.639 176.300 -0.078 0.000 1.126 63 R CA 1.262 57.302 56.100 -0.099 0.000 0.963 63 R CB -0.211 29.977 30.300 -0.187 0.000 0.858 63 R HN 0.481 nan 8.270 nan 0.000 0.435 64 H N 0.426 119.510 119.070 0.025 0.000 2.321 64 H HA -0.106 4.452 4.556 0.003 0.000 0.300 64 H C 2.096 177.447 175.328 0.038 0.000 1.087 64 H CA 1.223 57.289 56.048 0.029 0.000 1.319 64 H CB -0.014 29.759 29.762 0.018 0.000 1.379 64 H HN 0.176 nan 8.280 nan 0.000 0.501 65 L N 0.932 122.251 121.223 0.160 0.000 2.141 65 L HA -0.132 4.209 4.340 0.003 0.000 0.209 65 L C 2.454 179.380 176.870 0.093 0.000 1.094 65 L CA 1.180 56.086 54.840 0.110 0.000 0.763 65 L CB -0.739 41.370 42.059 0.084 0.000 0.908 65 L HN 0.234 nan 8.230 nan 0.000 0.437 66 K N 0.275 120.719 120.400 0.073 0.000 2.057 66 K HA -0.154 4.168 4.320 0.003 0.000 0.206 66 K C 2.231 178.873 176.600 0.070 0.000 1.050 66 K CA 1.014 57.336 56.287 0.058 0.000 0.935 66 K CB 0.045 32.566 32.500 0.035 0.000 0.715 66 K HN 0.200 nan 8.250 nan 0.000 0.439 67 L N 0.785 122.057 121.223 0.083 0.000 2.093 67 L HA -0.163 4.179 4.340 0.003 0.000 0.208 67 L C 2.305 179.257 176.870 0.136 0.000 1.085 67 L CA 0.880 55.780 54.840 0.101 0.000 0.755 67 L CB -0.267 41.859 42.059 0.112 0.000 0.904 67 L HN 0.217 nan 8.230 nan 0.000 0.435 68 L N -0.556 120.759 121.223 0.153 0.000 2.093 68 L HA -0.199 4.143 4.340 0.003 0.000 0.208 68 L C 2.537 179.512 176.870 0.174 0.000 1.085 68 L CA 1.141 56.100 54.840 0.199 0.000 0.755 68 L CB -0.317 41.839 42.059 0.162 0.000 0.904 68 L HN 0.307 nan 8.230 nan 0.000 0.435 69 E N 0.207 120.478 120.200 0.118 0.000 2.107 69 E HA -0.257 4.095 4.350 0.003 0.000 0.191 69 E C 2.081 178.715 176.600 0.056 0.000 0.982 69 E CA 0.876 57.327 56.400 0.086 0.000 0.809 69 E CB 0.126 29.872 29.700 0.077 0.000 0.756 69 E HN 0.395 nan 8.360 nan 0.000 0.459 70 E N 0.255 120.490 120.200 0.059 0.000 2.097 70 E HA -0.194 4.158 4.350 0.003 0.000 0.196 70 E C 1.604 178.215 176.600 0.020 0.000 1.000 70 E CA 1.670 58.094 56.400 0.039 0.000 0.804 70 E CB -0.058 29.671 29.700 0.048 0.000 0.740 70 E HN 0.270 nan 8.360 nan 0.000 0.454 71 S N -1.139 114.582 115.700 0.036 0.000 2.631 71 S HA 0.219 4.691 4.470 0.003 0.000 0.217 71 S C 1.365 175.831 174.600 -0.224 0.000 0.958 71 S CA 0.358 58.534 58.200 -0.040 0.000 0.920 71 S CB 0.414 63.666 63.200 0.086 0.000 0.776 71 S HN 0.530 nan 8.310 nan 0.000 0.517 72 G N 0.386 109.112 108.800 -0.122 0.000 2.155 72 G HA2 -0.336 3.626 3.960 0.003 0.000 0.257 72 G HA3 -0.336 3.626 3.960 0.003 0.000 0.257 72 G C 0.300 175.109 174.900 -0.152 0.000 0.983 72 G CA 0.617 45.630 45.100 -0.146 0.000 0.676 72 G HN 0.585 nan 8.290 nan 0.000 0.528 73 Y N -0.314 120.006 120.300 0.032 0.000 2.448 73 Y HA 0.411 4.962 4.550 0.002 0.000 0.289 73 Y C 1.693 177.613 175.900 0.034 0.000 1.114 73 Y CA 0.940 59.056 58.100 0.026 0.000 1.235 73 Y CB 0.204 38.676 38.460 0.020 0.000 1.045 73 Y HN 0.646 nan 8.280 nan 0.000 0.554 74 I N -1.732 118.952 120.570 0.190 0.000 2.969 74 I HA 0.538 4.710 4.170 0.003 0.000 0.307 74 I C -0.983 175.216 176.117 0.137 0.000 1.149 74 I CA -1.998 59.395 61.300 0.156 0.000 1.008 74 I CB 2.443 40.524 38.000 0.136 0.000 1.232 74 I HN -0.055 nan 8.210 nan 0.000 0.435 75 I N 0.988 121.666 120.570 0.179 0.000 2.582 75 I HA 0.819 4.990 4.170 0.003 0.000 0.292 75 I C -1.074 175.218 176.117 0.291 0.000 1.066 75 I CA -0.832 60.575 61.300 0.178 0.000 1.053 75 I CB 2.173 40.237 38.000 0.107 0.000 1.241 75 I HN 0.927 nan 8.210 nan 0.000 0.421 76 R N 3.423 124.060 120.500 0.229 0.000 2.673 76 R HA 0.861 5.203 4.340 0.003 0.000 0.281 76 R C -1.454 174.975 176.300 0.215 0.000 0.991 76 R CA -0.869 55.384 56.100 0.255 0.000 0.896 76 R CB 2.334 32.717 30.300 0.138 0.000 1.201 76 R HN 0.564 nan 8.270 nan 0.000 0.457 87 L N 3.975 125.152 121.223 -0.077 0.000 2.399 87 L HA 0.753 5.095 4.340 0.003 0.000 0.266 87 L C -0.329 176.292 176.870 -0.415 0.000 1.114 87 L CA -0.726 53.857 54.840 -0.429 0.000 0.804 87 L CB 1.688 43.302 42.059 -0.742 0.000 1.146 87 L HN 0.408 nan 8.230 nan 0.000 0.451 88 V N 0.732 120.304 119.914 -0.569 0.000 2.577 88 V HA 0.435 4.557 4.120 0.003 0.000 0.303 88 V C -0.811 175.056 176.094 -0.379 0.000 1.042 88 V CA -0.678 61.459 62.300 -0.273 0.000 0.872 88 V CB 1.866 33.614 31.823 -0.126 0.000 0.998 88 V HN 0.590 nan 8.190 nan 0.000 0.423 89 W N 4.642 125.933 121.300 -0.014 0.000 2.761 89 W HA 0.496 5.156 4.660 -0.000 0.000 0.340 89 W C -2.575 173.944 176.519 0.001 0.000 1.072 89 W CA -1.844 55.493 57.345 -0.013 0.000 1.215 89 W CB 2.628 32.081 29.460 -0.012 0.000 1.420 89 W HN 0.294 nan 8.180 nan 0.000 0.519 90 P HA 0.157 nan 4.420 nan 0.000 0.279 90 P C 0.005 177.397 177.300 0.152 0.000 1.252 90 P CA 0.053 63.242 63.100 0.149 0.000 0.811 90 P CB 1.672 33.423 31.700 0.084 0.000 1.035 91 T N -2.377 112.253 114.554 0.126 0.000 2.862 91 T HA 0.212 4.563 4.350 0.003 0.000 0.276 91 T C 1.181 175.924 174.700 0.072 0.000 0.974 91 T CA -0.253 61.897 62.100 0.083 0.000 0.966 91 T CB 0.829 69.733 68.868 0.060 0.000 1.072 91 T HN 0.277 nan 8.240 nan 0.000 0.538 92 E N -0.127 120.097 120.200 0.041 0.000 2.150 92 E HA -0.162 4.189 4.350 0.003 0.000 0.193 92 E C 2.196 178.826 176.600 0.049 0.000 0.985 92 E CA 1.410 57.832 56.400 0.036 0.000 0.814 92 E CB -0.357 29.352 29.700 0.015 0.000 0.752 92 E HN 0.786 nan 8.360 nan 0.000 0.466 93 Q N -0.457 119.369 119.800 0.043 0.000 2.096 93 Q HA -0.211 4.130 4.340 0.003 0.000 0.204 93 Q C 1.994 178.098 176.000 0.173 0.000 0.982 93 Q CA 1.776 57.609 55.803 0.050 0.000 0.850 93 Q CB -0.261 28.441 28.738 -0.060 0.000 0.901 93 Q HN 0.353 nan 8.270 nan 0.000 0.422 94 A N 0.972 123.935 122.820 0.237 0.000 1.873 94 A HA -0.196 4.126 4.320 0.003 0.000 0.215 94 A C 2.114 179.759 177.584 0.102 0.000 1.186 94 A CA 1.510 53.714 52.037 0.278 0.000 0.616 94 A CB -0.608 18.520 19.000 0.214 0.000 0.823 94 A HN 0.413 nan 8.150 nan 0.000 0.442 95 R N -0.282 120.261 120.500 0.073 0.000 2.075 95 R HA -0.125 4.217 4.340 0.003 0.000 0.232 95 R C 2.065 178.393 176.300 0.045 0.000 1.126 95 R CA 1.637 57.760 56.100 0.037 0.000 0.963 95 R CB -0.218 30.103 30.300 0.035 0.000 0.858 95 R HN 0.695 nan 8.270 nan 0.000 0.435 96 E N -0.202 120.037 120.200 0.064 0.000 2.047 96 E HA -0.171 4.181 4.350 0.003 0.000 0.191 96 E C 1.971 178.626 176.600 0.090 0.000 0.987 96 E CA 1.183 57.623 56.400 0.067 0.000 0.799 96 E CB -0.122 29.615 29.700 0.061 0.000 0.752 96 E HN 0.435 nan 8.360 nan 0.000 0.449 97 A N 0.624 123.524 122.820 0.133 0.000 1.902 97 A HA -0.167 4.155 4.320 0.003 0.000 0.217 97 A C 2.045 179.691 177.584 0.104 0.000 1.181 97 A CA 1.321 53.461 52.037 0.171 0.000 0.623 97 A CB -0.296 18.885 19.000 0.301 0.000 0.818 97 A HN 0.093 nan 8.150 nan 0.000 0.443 98 L N -1.137 120.101 121.223 0.025 0.000 2.253 98 L HA 0.115 4.457 4.340 0.003 0.000 0.205 98 L C 1.975 178.852 176.870 0.011 0.000 1.078 98 L CA 0.869 55.691 54.840 -0.030 0.000 0.805 98 L CB -0.068 41.869 42.059 -0.205 0.000 0.963 98 L HN 0.295 nan 8.230 nan 0.000 0.459 99 I N -2.360 118.218 120.570 0.014 0.000 3.523 99 I HA 0.043 4.215 4.170 0.003 0.000 0.244 99 I C 2.148 178.283 176.117 0.030 0.000 1.110 99 I CA 0.978 62.290 61.300 0.019 0.000 1.517 99 I CB -1.069 36.935 38.000 0.006 0.000 1.505 99 I HN 0.042 nan 8.210 nan 0.000 0.460 100 T N 0.878 115.450 114.554 0.030 0.000 2.985 100 T HA -0.046 4.306 4.350 0.003 0.000 0.266 100 T C 0.742 175.463 174.700 0.034 0.000 1.076 100 T CA 1.199 63.317 62.100 0.029 0.000 1.135 100 T CB -0.216 68.667 68.868 0.025 0.000 0.890 100 T HN 0.182 nan 8.240 nan 0.000 0.480 101 N N 1.217 119.945 118.700 0.046 0.000 2.673 101 N HA 0.336 5.078 4.740 0.003 0.000 0.265 101 N C -3.127 172.425 175.510 0.070 0.000 1.709 101 N CA -1.414 51.665 53.050 0.049 0.000 0.792 101 N CB 1.177 39.689 38.487 0.041 0.000 1.286 101 N HN 0.167 nan 8.380 nan 0.000 0.506 102 P HA 0.226 nan 4.420 nan 0.000 0.276 102 P C -0.119 177.238 177.300 0.096 0.000 1.244 102 P CA -0.272 62.902 63.100 0.123 0.000 0.801 102 P CB 0.710 32.485 31.700 0.125 0.000 1.006 103 S N 0.331 116.093 115.700 0.103 0.000 2.584 103 S HA 0.300 4.772 4.470 0.003 0.000 0.270 103 S C 1.492 176.087 174.600 -0.009 0.000 1.346 103 S CA -0.001 58.197 58.200 -0.003 0.000 1.018 103 S CB 0.293 63.409 63.200 -0.140 0.000 0.899 103 S HN 0.536 nan 8.310 nan 0.000 0.542 104 A N 1.052 123.865 122.820 -0.010 0.000 1.917 104 A HA -0.183 4.139 4.320 0.003 0.000 0.219 104 A C 2.082 179.672 177.584 0.010 0.000 1.182 104 A CA 2.335 54.375 52.037 0.004 0.000 0.633 104 A CB -1.689 17.315 19.000 0.007 0.000 0.819 104 A HN 1.121 nan 8.150 nan 0.000 0.448 105 H N -0.773 118.227 119.070 -0.116 0.000 2.293 105 H HA -0.168 4.390 4.556 0.003 0.000 0.300 105 H C 1.890 177.184 175.328 -0.057 0.000 1.082 105 H CA 2.366 58.341 56.048 -0.122 0.000 1.308 105 H CB -0.536 29.109 29.762 -0.196 0.000 1.375 105 H HN 0.755 nan 8.280 nan 0.000 0.495 106 H N -0.560 118.437 119.070 -0.122 0.000 2.421 106 H HA -0.102 4.456 4.556 0.003 0.000 0.298 106 H C 2.344 177.590 175.328 -0.137 0.000 1.087 106 H CA 0.996 56.939 56.048 -0.175 0.000 1.330 106 H CB 0.191 29.926 29.762 -0.044 0.000 1.388 106 H HN 0.526 nan 8.280 nan 0.000 0.526 107 Q N 0.478 120.297 119.800 0.032 0.000 2.020 107 Q HA -0.129 4.213 4.340 0.003 0.000 0.202 107 Q C 2.742 178.722 176.000 -0.034 0.000 0.982 107 Q CA 1.118 56.926 55.803 0.008 0.000 0.838 107 Q CB -0.110 28.637 28.738 0.013 0.000 0.899 107 Q HN 0.487 nan 8.270 nan 0.000 0.423 108 A N 0.997 123.782 122.820 -0.058 0.000 1.940 108 A HA -0.186 4.136 4.320 0.003 0.000 0.219 108 A C 2.021 179.539 177.584 -0.111 0.000 1.176 108 A CA 1.166 53.162 52.037 -0.069 0.000 0.631 108 A CB -0.521 18.451 19.000 -0.047 0.000 0.814 108 A HN 0.260 nan 8.150 nan 0.000 0.446 109 I N -0.213 120.238 120.570 -0.199 0.000 2.202 109 I HA -0.175 3.997 4.170 0.003 0.000 0.242 109 I C 2.257 178.284 176.117 -0.150 0.000 1.091 109 I CA 1.403 62.571 61.300 -0.221 0.000 1.368 109 I CB -1.006 36.778 38.000 -0.359 0.000 1.058 109 I HN 0.293 nan 8.210 nan 0.000 0.410 110 K N 0.305 120.633 120.400 -0.120 0.000 2.097 110 K HA -0.106 4.216 4.320 0.003 0.000 0.206 110 K C 2.045 178.618 176.600 -0.044 0.000 1.049 110 K CA 1.441 57.684 56.287 -0.073 0.000 0.933 110 K CB -0.463 32.020 32.500 -0.028 0.000 0.717 110 K HN 0.335 nan 8.250 nan 0.000 0.442 111 T N 1.197 115.727 114.554 -0.039 0.000 2.737 111 T HA -0.092 4.260 4.350 0.003 0.000 0.265 111 T C 1.480 176.160 174.700 -0.033 0.000 1.038 111 T CA 0.824 62.907 62.100 -0.027 0.000 1.144 111 T CB -0.132 68.723 68.868 -0.022 0.000 0.866 111 T HN 0.206 nan 8.240 nan 0.000 0.434 115 Q N 0.791 120.576 119.800 -0.025 0.000 2.246 115 Q HA 0.366 4.708 4.340 0.003 0.000 0.202 115 Q C 1.065 177.047 176.000 -0.029 0.000 0.883 115 Q CA 0.058 55.847 55.803 -0.023 0.000 0.952 115 Q CB 0.237 28.963 28.738 -0.019 0.000 1.078 115 Q HN 0.288 nan 8.270 nan 0.000 0.493 116 I N 0.465 121.012 120.570 -0.038 0.000 2.235 116 I HA -0.062 4.110 4.170 0.003 0.000 0.241 116 I C 0.885 176.970 176.117 -0.053 0.000 1.085 116 I CA 0.841 62.112 61.300 -0.048 0.000 1.378 116 I CB 0.243 38.206 38.000 -0.060 0.000 1.076 116 I HN 0.215 nan 8.210 nan 0.000 0.415 117 L N 0.048 121.235 121.223 -0.059 0.000 2.342 117 L HA 0.344 4.686 4.340 0.003 0.000 0.271 117 L C 0.262 177.111 176.870 -0.035 0.000 1.008 117 L CA -0.800 54.005 54.840 -0.058 0.000 0.818 117 L CB 1.806 43.810 42.059 -0.091 0.000 1.296 117 L HN 0.147 nan 8.230 nan 0.000 0.427 118 T N -1.791 112.749 114.554 -0.023 0.000 2.788 118 T HA 0.203 4.555 4.350 0.003 0.000 0.287 118 T C 1.222 175.918 174.700 -0.006 0.000 1.007 118 T CA -0.779 61.315 62.100 -0.011 0.000 1.005 118 T CB 1.348 70.213 68.868 -0.005 0.000 1.012 118 T HN 0.247 nan 8.240 nan 0.000 0.530 119 V N 0.802 120.717 119.914 0.001 0.000 2.343 119 V HA -0.133 3.989 4.120 0.003 0.000 0.247 119 V C 2.809 178.913 176.094 0.016 0.000 1.051 119 V CA 2.297 64.602 62.300 0.008 0.000 1.036 119 V CB -1.089 30.739 31.823 0.008 0.000 0.654 119 V HN 1.058 nan 8.190 nan 0.000 0.451 120 E N 0.712 120.921 120.200 0.014 0.000 2.023 120 E HA -0.298 4.054 4.350 0.003 0.000 0.196 120 E C 2.283 178.902 176.600 0.031 0.000 1.003 120 E CA 1.925 58.337 56.400 0.020 0.000 0.809 120 E CB -0.217 29.492 29.700 0.015 0.000 0.755 120 E HN 0.850 nan 8.360 nan 0.000 0.449 121 E N 0.032 120.249 120.200 0.027 0.000 2.204 121 E HA -0.158 4.194 4.350 0.003 0.000 0.194 121 E C 2.104 178.745 176.600 0.068 0.000 0.989 121 E CA 1.253 57.678 56.400 0.042 0.000 0.824 121 E CB -0.152 29.560 29.700 0.020 0.000 0.756 121 E HN 0.091 nan 8.360 nan 0.000 0.477 122 S N 0.838 116.563 115.700 0.041 0.000 2.355 122 S HA -0.156 4.315 4.470 0.003 0.000 0.222 122 S C 1.878 176.549 174.600 0.118 0.000 1.031 122 S CA 1.237 59.471 58.200 0.057 0.000 0.993 122 S CB -0.137 63.071 63.200 0.014 0.000 0.859 122 S HN 0.371 nan 8.310 nan 0.000 0.453 123 E N 0.091 120.337 120.200 0.077 0.000 2.106 123 E HA -0.176 4.176 4.350 0.003 0.000 0.192 123 E C 2.241 178.885 176.600 0.072 0.000 0.984 123 E CA 1.159 57.599 56.400 0.066 0.000 0.806 123 E CB -0.160 29.563 29.700 0.039 0.000 0.750 123 E HN 0.437 nan 8.360 nan 0.000 0.458 124 Q N 0.449 120.298 119.800 0.082 0.000 2.079 124 Q HA -0.168 4.174 4.340 0.003 0.000 0.200 124 Q C 1.737 177.793 176.000 0.094 0.000 0.974 124 Q CA 1.311 57.157 55.803 0.071 0.000 0.840 124 Q CB -0.401 28.377 28.738 0.067 0.000 0.898 124 Q HN 0.303 nan 8.270 nan 0.000 0.430 125 F N -0.095 119.851 119.950 -0.007 0.000 2.102 125 F HA -0.134 4.395 4.527 0.003 0.000 0.298 125 F C 1.571 177.364 175.800 -0.011 0.000 1.105 125 F CA 1.434 59.429 58.000 -0.009 0.000 1.239 125 F CB -0.106 38.888 39.000 -0.010 0.000 0.991 125 F HN 0.115 nan 8.300 nan 0.000 0.474 126 L N -0.394 120.896 121.223 0.113 0.000 2.156 126 L HA -0.115 4.227 4.340 0.003 0.000 0.208 126 L C 2.720 179.558 176.870 -0.053 0.000 1.095 126 L CA 0.882 55.727 54.840 0.010 0.000 0.770 126 L CB -1.035 41.073 42.059 0.082 0.000 0.914 126 L HN 0.240 nan 8.230 nan 0.000 0.439 127 A N -0.334 122.469 122.820 -0.029 0.000 1.898 127 A HA -0.170 4.151 4.320 0.003 0.000 0.216 127 A C 2.356 179.898 177.584 -0.071 0.000 1.181 127 A CA 2.204 54.220 52.037 -0.036 0.000 0.620 127 A CB -0.788 18.204 19.000 -0.013 0.000 0.819 127 A HN 0.346 nan 8.150 nan 0.000 0.442 128 T N 0.007 114.498 114.554 -0.105 0.000 2.821 128 T HA -0.084 4.268 4.350 0.003 0.000 0.267 128 T C 1.812 176.400 174.700 -0.188 0.000 1.046 128 T CA 1.350 63.369 62.100 -0.136 0.000 1.139 128 T CB -0.298 68.483 68.868 -0.145 0.000 0.871 128 T HN 0.291 nan 8.240 nan 0.000 0.454 129 L N 1.628 122.687 121.223 -0.273 0.000 2.017 129 L HA -0.086 4.256 4.340 0.003 0.000 0.208 129 L C 1.809 178.595 176.870 -0.141 0.000 1.073 129 L CA 1.886 56.571 54.840 -0.259 0.000 0.745 129 L CB -0.635 41.239 42.059 -0.309 0.000 0.894 129 L HN 0.053 nan 8.230 nan 0.000 0.432 130 D N -0.446 119.891 120.400 -0.104 0.000 2.097 130 D HA -0.226 4.416 4.640 0.003 0.000 0.195 130 D C 2.142 178.408 176.300 -0.058 0.000 0.989 130 D CA 1.427 55.387 54.000 -0.065 0.000 0.827 130 D CB -0.149 40.623 40.800 -0.046 0.000 0.966 130 D HN 0.336 nan 8.370 nan 0.000 0.456 131 K N 0.080 120.443 120.400 -0.062 0.000 2.063 131 K HA -0.165 4.157 4.320 0.003 0.000 0.208 131 K C 2.053 178.622 176.600 -0.051 0.000 1.048 131 K CA 0.775 57.032 56.287 -0.050 0.000 0.928 131 K CB -0.234 32.237 32.500 -0.049 0.000 0.713 131 K HN 0.024 nan 8.250 nan 0.000 0.442 132 L N 1.463 122.646 121.223 -0.067 0.000 2.017 132 L HA -0.142 4.200 4.340 0.003 0.000 0.208 132 L C 1.975 178.816 176.870 -0.049 0.000 1.073 132 L CA 1.557 56.361 54.840 -0.061 0.000 0.745 132 L CB -0.384 41.625 42.059 -0.083 0.000 0.894 132 L HN 0.231 nan 8.230 nan 0.000 0.432 133 L N -1.167 120.024 121.223 -0.053 0.000 2.083 133 L HA -0.222 4.120 4.340 0.003 0.000 0.209 133 L C 2.451 179.303 176.870 -0.031 0.000 1.083 133 L CA 0.697 55.513 54.840 -0.040 0.000 0.752 133 L CB -0.579 41.455 42.059 -0.042 0.000 0.899 133 L HN 0.269 nan 8.230 nan 0.000 0.433 134 I N 0.152 120.703 120.570 -0.031 0.000 2.252 134 I HA -0.169 4.002 4.170 0.003 0.000 0.245 134 I C 2.663 178.768 176.117 -0.021 0.000 1.102 134 I CA 1.713 62.999 61.300 -0.024 0.000 1.385 134 I CB -1.852 36.134 38.000 -0.023 0.000 1.064 134 I HN 0.244 nan 8.210 nan 0.000 0.414 135 G N 1.065 109.850 108.800 -0.024 0.000 2.418 135 G HA2 -0.195 3.767 3.960 0.003 0.000 0.217 135 G HA3 -0.195 3.767 3.960 0.003 0.000 0.217 135 G C 1.836 176.726 174.900 -0.017 0.000 1.158 135 G CA 0.434 45.523 45.100 -0.020 0.000 0.771 135 G HN 0.320 nan 8.290 nan 0.000 0.545 136 L N -0.286 120.926 121.223 -0.019 0.000 2.093 136 L HA -0.071 4.271 4.340 0.003 0.000 0.208 136 L C 3.070 179.933 176.870 -0.012 0.000 1.085 136 L CA 0.995 55.826 54.840 -0.015 0.000 0.755 136 L CB -0.362 41.687 42.059 -0.016 0.000 0.904 136 L HN 0.266 nan 8.230 nan 0.000 0.435 137 Q N -0.259 119.533 119.800 -0.014 0.000 2.297 137 Q HA -0.101 4.241 4.340 0.003 0.000 0.204 137 Q C 1.161 177.154 176.000 -0.011 0.000 0.962 137 Q CA 0.847 56.642 55.803 -0.012 0.000 0.879 137 Q CB 0.033 28.763 28.738 -0.014 0.000 0.947 137 Q HN 0.440 nan 8.270 nan 0.000 0.462 138 N N -0.068 118.625 118.700 -0.011 0.000 2.322 138 N HA 0.099 4.841 4.740 0.003 0.000 0.194 138 N C -0.307 175.198 175.510 -0.008 0.000 1.126 138 N CA 0.184 53.228 53.050 -0.010 0.000 0.845 138 N CB 0.220 38.700 38.487 -0.011 0.000 0.976 138 N HN 0.154 nan 8.380 nan 0.000 0.475 139 L N 1.393 122.611 121.223 -0.008 0.000 2.483 139 L HA 0.152 4.494 4.340 0.003 0.000 0.276 139 L C -1.495 175.372 176.870 -0.005 0.000 1.213 139 L CA -1.404 53.432 54.840 -0.007 0.000 0.843 139 L CB -0.306 41.749 42.059 -0.006 0.000 1.107 139 L HN -0.095 nan 8.230 nan 0.000 0.487 140 P HA 0.047 nan 4.420 nan 0.000 0.263 140 P C 0.097 177.395 177.300 -0.004 0.000 1.175 140 P CA 0.136 63.233 63.100 -0.004 0.000 0.761 140 P CB 0.160 31.857 31.700 -0.004 0.000 0.794 141 I N 0.000 120.568 120.570 -0.004 0.000 2.984 141 I HA 0.000 4.172 4.170 0.003 0.000 0.288 141 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 141 I CB 0.000 37.998 38.000 -0.003 0.000 1.214 141 I HN 0.000 nan 8.210 nan 0.000 0.494