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 2ejn_1_A DATA FIRST_RESID 0 DATA SEQUENCE MEIcPAVKRD VDLFLTGTPD EYVEQVAQYK ALPVVLENAR ILKNcVDAKM DATA SEQUENCE TEEDKENALS LLDKIYTSPL cVKMAETcPI FYDVFFAVAN GNELLLDLSL DATA SEQUENCE TKVNATEPER TAMKKIQDcY VENGLISRVL DGLVMTTISS SKDcMG 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.325 176.300 0.041 0.000 1.140 0 M CA 0.000 55.325 55.300 0.042 0.000 0.988 0 M CB 0.000 32.620 32.600 0.034 0.000 1.302 1 E N 0.740 120.950 120.200 0.017 0.000 2.437 1 E HA 0.172 4.828 4.350 0.510 0.000 0.263 1 E C -0.255 176.324 176.600 -0.034 0.000 1.030 1 E CA -0.154 56.240 56.400 -0.010 0.000 0.934 1 E CB 0.846 30.526 29.700 -0.033 0.000 0.943 1 E HN 0.416 nan 8.360 nan 0.000 0.444 2 I N 2.212 122.724 120.570 -0.097 0.000 2.813 2 I HA -0.123 4.353 4.170 0.510 0.000 0.287 2 I C 0.061 176.066 176.117 -0.185 0.000 1.196 2 I CA 0.176 61.367 61.300 -0.183 0.000 1.421 2 I CB 0.415 38.158 38.000 -0.429 0.000 1.365 2 I HN 0.581 nan 8.210 nan 0.000 0.591 3 c N 9.590 128.107 118.600 -0.139 0.000 2.633 3 c HA 0.181 5.057 4.570 0.510 0.000 0.415 3 c C -0.965 173.014 174.090 -0.185 0.000 1.393 3 c CA -1.022 55.237 56.329 -0.118 0.000 1.700 3 c CB -0.303 42.169 42.510 -0.064 0.000 2.541 3 c HN 0.771 nan 8.230 nan 0.000 0.603 4 P HA -0.115 nan 4.420 nan 0.000 0.217 4 P C 1.429 178.655 177.300 -0.125 0.000 1.148 4 P CA 2.426 65.433 63.100 -0.155 0.000 0.828 4 P CB -0.004 31.640 31.700 -0.095 0.000 0.783 5 A N -0.907 121.868 122.820 -0.075 0.000 1.972 5 A HA -0.139 4.487 4.320 0.510 0.000 0.219 5 A C 2.266 179.796 177.584 -0.091 0.000 1.169 5 A CA 1.612 53.636 52.037 -0.022 0.000 0.635 5 A CB -1.539 17.494 19.000 0.056 0.000 0.810 5 A HN 0.059 nan 8.150 nan 0.000 0.446 6 V N 0.006 119.812 119.914 -0.180 0.000 2.346 6 V HA -0.210 4.215 4.120 0.510 0.000 0.244 6 V C 2.479 178.396 176.094 -0.294 0.000 1.037 6 V CA 2.172 64.310 62.300 -0.271 0.000 1.029 6 V CB -0.618 30.988 31.823 -0.361 0.000 0.663 6 V HN 0.687 nan 8.190 nan 0.000 0.454 7 K N 0.534 120.709 120.400 -0.375 0.000 2.044 7 K HA -0.277 4.349 4.320 0.510 0.000 0.210 7 K C 2.383 178.921 176.600 -0.104 0.000 1.049 7 K CA 2.102 58.184 56.287 -0.342 0.000 0.927 7 K CB -0.245 31.916 32.500 -0.565 0.000 0.713 7 K HN 0.318 nan 8.250 nan 0.000 0.443 8 R N 0.642 121.096 120.500 -0.076 0.000 2.103 8 R HA -0.219 4.427 4.340 0.510 0.000 0.242 8 R C 1.897 178.250 176.300 0.089 0.000 1.142 8 R CA 2.405 58.515 56.100 0.017 0.000 0.960 8 R CB -0.461 29.855 30.300 0.027 0.000 0.858 8 R HN 0.365 nan 8.270 nan 0.000 0.439 9 D N -0.691 119.754 120.400 0.075 0.000 2.117 9 D HA -0.131 4.815 4.640 0.510 0.000 0.197 9 D C 1.796 178.246 176.300 0.250 0.000 0.987 9 D CA 1.489 55.587 54.000 0.163 0.000 0.829 9 D CB 0.160 40.987 40.800 0.045 0.000 0.961 9 D HN 0.143 nan 8.370 nan 0.000 0.460 10 V N 0.541 120.565 119.914 0.183 0.000 2.453 10 V HA -0.154 4.272 4.120 0.510 0.000 0.247 10 V C 1.895 178.156 176.094 0.279 0.000 1.048 10 V CA 1.736 64.210 62.300 0.290 0.000 1.049 10 V CB -0.545 31.467 31.823 0.314 0.000 0.672 10 V HN 0.226 nan 8.190 nan 0.000 0.457 11 D N 0.309 120.825 120.400 0.193 0.000 2.097 11 D HA -0.129 4.816 4.640 0.510 0.000 0.195 11 D C 2.172 178.554 176.300 0.137 0.000 0.989 11 D CA 1.290 55.376 54.000 0.144 0.000 0.827 11 D CB -0.241 40.620 40.800 0.102 0.000 0.966 11 D HN 0.310 nan 8.370 nan 0.000 0.456 12 L N -0.122 121.212 121.223 0.184 0.000 2.046 12 L HA -0.173 4.472 4.340 0.510 0.000 0.208 12 L C 2.375 179.364 176.870 0.198 0.000 1.077 12 L CA 0.665 55.634 54.840 0.214 0.000 0.747 12 L CB -0.386 41.852 42.059 0.298 0.000 0.896 12 L HN -0.003 nan 8.230 nan 0.000 0.432 13 F N 0.376 120.323 119.950 -0.005 0.000 2.091 13 F HA -0.287 4.572 4.527 0.552 0.000 0.299 13 F C 2.060 177.711 175.800 -0.248 0.000 1.103 13 F CA 1.687 59.412 58.000 -0.459 0.000 1.228 13 F CB -0.150 38.621 39.000 -0.382 0.000 0.984 13 F HN -0.089 nan 8.300 nan 0.000 0.477 14 L N -0.279 120.820 121.223 -0.208 0.000 2.162 14 L HA -0.008 4.638 4.340 0.510 0.000 0.205 14 L C 2.520 179.289 176.870 -0.168 0.000 1.086 14 L CA 2.125 56.802 54.840 -0.271 0.000 0.778 14 L CB -1.541 40.468 42.059 -0.082 0.000 0.928 14 L HN 0.453 nan 8.230 nan 0.000 0.446 15 T N -4.721 109.794 114.554 -0.065 0.000 2.971 15 T HA 0.285 4.941 4.350 0.510 0.000 0.252 15 T C 1.024 175.720 174.700 -0.006 0.000 1.022 15 T CA 0.252 62.335 62.100 -0.030 0.000 0.980 15 T CB -0.074 68.796 68.868 0.004 0.000 1.044 15 T HN 0.141 nan 8.240 nan 0.000 0.501 16 G N 2.188 111.001 108.800 0.021 0.000 2.599 16 G HA2 0.447 4.713 3.960 0.510 0.000 0.264 16 G HA3 0.447 4.713 3.960 0.510 0.000 0.264 16 G C 0.247 175.170 174.900 0.038 0.000 1.200 16 G CA -0.041 45.094 45.100 0.057 0.000 0.896 16 G HN 0.568 nan 8.290 nan 0.000 0.536 17 T N -0.956 113.630 114.554 0.053 0.000 2.813 17 T HA 0.258 4.914 4.350 0.510 0.000 0.297 17 T C -1.437 173.316 174.700 0.089 0.000 1.036 17 T CA -0.953 61.175 62.100 0.047 0.000 1.044 17 T CB 1.499 70.392 68.868 0.042 0.000 0.993 17 T HN 0.167 nan 8.240 nan 0.000 0.535 18 P HA -0.124 nan 4.420 nan 0.000 0.215 18 P C 1.174 178.560 177.300 0.143 0.000 1.163 18 P CA 1.203 64.378 63.100 0.125 0.000 0.894 18 P CB -0.038 31.709 31.700 0.077 0.000 0.791 19 D N -0.626 119.827 120.400 0.089 0.000 2.104 19 D HA -0.173 4.772 4.640 0.510 0.000 0.194 19 D C 1.912 178.259 176.300 0.078 0.000 0.994 19 D CA 1.179 55.221 54.000 0.070 0.000 0.830 19 D CB -0.596 40.231 40.800 0.045 0.000 0.959 19 D HN 0.341 nan 8.370 nan 0.000 0.452 20 E N -0.633 119.623 120.200 0.094 0.000 2.085 20 E HA -0.212 4.444 4.350 0.510 0.000 0.194 20 E C 2.003 178.691 176.600 0.148 0.000 0.994 20 E CA 0.771 57.231 56.400 0.101 0.000 0.801 20 E CB -0.190 29.570 29.700 0.099 0.000 0.743 20 E HN 0.350 nan 8.360 nan 0.000 0.453 21 Y N 1.247 121.597 120.300 0.084 0.000 2.089 21 Y HA -0.236 4.629 4.550 0.525 0.000 0.282 21 Y C 2.159 178.133 175.900 0.124 0.000 1.139 21 Y CA 1.231 59.408 58.100 0.128 0.000 1.123 21 Y CB -0.517 38.045 38.460 0.172 0.000 0.980 21 Y HN -0.193 nan 8.280 nan 0.000 0.493 22 V N 0.937 120.812 119.914 -0.065 0.000 2.343 22 V HA -0.297 4.129 4.120 0.510 0.000 0.247 22 V C 2.188 178.209 176.094 -0.122 0.000 1.051 22 V CA 2.319 64.524 62.300 -0.159 0.000 1.036 22 V CB -0.692 31.137 31.823 0.010 0.000 0.654 22 V HN 0.440 nan 8.190 nan 0.000 0.451 23 E N -0.366 119.804 120.200 -0.050 0.000 2.110 23 E HA -0.262 4.394 4.350 0.510 0.000 0.193 23 E C 2.322 178.892 176.600 -0.050 0.000 0.988 23 E CA 1.124 57.502 56.400 -0.037 0.000 0.804 23 E CB -0.181 29.513 29.700 -0.010 0.000 0.745 23 E HN 0.561 nan 8.360 nan 0.000 0.458 24 Q N 1.047 120.819 119.800 -0.047 0.000 2.079 24 Q HA -0.142 4.504 4.340 0.510 0.000 0.200 24 Q C 2.280 178.296 176.000 0.027 0.000 0.974 24 Q CA 1.137 56.939 55.803 -0.003 0.000 0.840 24 Q CB 0.077 28.858 28.738 0.072 0.000 0.898 24 Q HN 0.188 nan 8.270 nan 0.000 0.430 25 V N 1.422 121.265 119.914 -0.120 0.000 2.295 25 V HA -0.273 4.152 4.120 0.510 0.000 0.246 25 V C 2.543 178.654 176.094 0.029 0.000 1.049 25 V CA 1.849 64.112 62.300 -0.062 0.000 1.024 25 V CB -1.187 30.472 31.823 -0.274 0.000 0.648 25 V HN 0.467 nan 8.190 nan 0.000 0.447 26 A N -0.820 121.980 122.820 -0.034 0.000 2.024 26 A HA -0.286 4.340 4.320 0.510 0.000 0.220 26 A C 2.229 179.788 177.584 -0.042 0.000 1.164 26 A CA 1.852 53.876 52.037 -0.023 0.000 0.643 26 A CB -0.529 18.452 19.000 -0.032 0.000 0.806 26 A HN 0.527 nan 8.150 nan 0.000 0.451 27 Q N -1.336 118.405 119.800 -0.097 0.000 2.226 27 Q HA -0.182 4.463 4.340 0.510 0.000 0.204 27 Q C 1.287 177.103 176.000 -0.307 0.000 0.975 27 Q CA 1.742 57.405 55.803 -0.233 0.000 0.866 27 Q CB -0.147 28.375 28.738 -0.360 0.000 0.915 27 Q HN 0.813 nan 8.270 nan 0.000 0.440 28 Y N -0.663 119.623 120.300 -0.025 0.000 2.441 28 Y HA 0.193 5.058 4.550 0.524 0.000 0.288 28 Y C 0.595 176.491 175.900 -0.007 0.000 1.118 28 Y CA 0.296 58.388 58.100 -0.013 0.000 1.215 28 Y CB 0.761 39.215 38.460 -0.010 0.000 1.118 28 Y HN -0.154 nan 8.280 nan 0.000 0.547 29 K N 0.152 120.634 120.400 0.137 0.000 2.695 29 K HA 0.596 5.222 4.320 0.510 0.000 0.255 29 K C -0.913 175.715 176.600 0.047 0.000 1.016 29 K CA -0.055 56.283 56.287 0.084 0.000 0.928 29 K CB 1.080 33.636 32.500 0.094 0.000 1.235 29 K HN -0.041 nan 8.250 nan 0.000 0.467 30 A N 5.433 128.270 122.820 0.028 0.000 2.684 30 A HA 0.348 4.973 4.320 0.510 0.000 0.288 30 A C -0.276 177.319 177.584 0.017 0.000 1.337 30 A CA -0.389 51.656 52.037 0.014 0.000 0.946 30 A CB -0.465 18.536 19.000 0.002 0.000 1.093 30 A HN 0.606 nan 8.150 nan 0.000 0.543 31 L N 0.215 121.453 121.223 0.025 0.000 2.410 31 L HA 0.170 4.816 4.340 0.510 0.000 0.273 31 L C -1.302 175.582 176.870 0.024 0.000 1.152 31 L CA -1.652 53.203 54.840 0.025 0.000 0.855 31 L CB 0.984 43.062 42.059 0.031 0.000 1.129 31 L HN 0.162 nan 8.230 nan 0.000 0.463 32 P HA -0.200 nan 4.420 nan 0.000 0.216 32 P C 1.691 179.006 177.300 0.025 0.000 1.153 32 P CA 0.865 63.977 63.100 0.020 0.000 0.858 32 P CB 0.268 31.978 31.700 0.017 0.000 0.789 33 V N -0.452 119.479 119.914 0.028 0.000 2.407 33 V HA -0.190 4.236 4.120 0.510 0.000 0.248 33 V C 2.259 178.378 176.094 0.042 0.000 1.055 33 V CA 1.718 64.039 62.300 0.034 0.000 1.049 33 V CB -0.854 30.989 31.823 0.033 0.000 0.662 33 V HN -0.095 nan 8.190 nan 0.000 0.455 34 V N 0.030 119.970 119.914 0.044 0.000 2.343 34 V HA -0.242 4.184 4.120 0.510 0.000 0.247 34 V C 2.353 178.475 176.094 0.047 0.000 1.051 34 V CA 2.307 64.639 62.300 0.053 0.000 1.036 34 V CB -0.475 31.380 31.823 0.054 0.000 0.654 34 V HN 0.490 nan 8.190 nan 0.000 0.451 35 L N -0.484 120.759 121.223 0.033 0.000 2.056 35 L HA -0.183 4.463 4.340 0.510 0.000 0.207 35 L C 2.554 179.448 176.870 0.041 0.000 1.078 35 L CA 1.719 56.574 54.840 0.024 0.000 0.749 35 L CB -0.748 41.319 42.059 0.014 0.000 0.901 35 L HN 0.402 nan 8.230 nan 0.000 0.433 36 E N 0.262 120.486 120.200 0.040 0.000 2.051 36 E HA -0.203 4.453 4.350 0.510 0.000 0.192 36 E C 1.968 178.599 176.600 0.052 0.000 0.991 36 E CA 1.281 57.706 56.400 0.042 0.000 0.799 36 E CB -0.098 29.622 29.700 0.034 0.000 0.748 36 E HN 0.461 nan 8.360 nan 0.000 0.449 37 N N 0.685 119.418 118.700 0.056 0.000 2.188 37 N HA -0.119 4.927 4.740 0.510 0.000 0.184 37 N C 1.675 177.236 175.510 0.085 0.000 1.018 37 N CA 1.203 54.289 53.050 0.060 0.000 0.858 37 N CB -0.362 38.164 38.487 0.065 0.000 0.989 37 N HN 0.135 nan 8.380 nan 0.000 0.426 38 A N 1.219 124.109 122.820 0.116 0.000 1.902 38 A HA -0.136 4.490 4.320 0.510 0.000 0.217 38 A C 2.295 180.037 177.584 0.264 0.000 1.181 38 A CA 1.367 53.535 52.037 0.219 0.000 0.623 38 A CB -0.487 18.596 19.000 0.140 0.000 0.818 38 A HN 0.227 nan 8.150 nan 0.000 0.443 39 R N -0.509 120.089 120.500 0.163 0.000 2.092 39 R HA -0.031 4.615 4.340 0.510 0.000 0.231 39 R C 1.952 178.312 176.300 0.101 0.000 1.119 39 R CA 1.415 57.602 56.100 0.145 0.000 0.970 39 R CB -0.375 29.981 30.300 0.093 0.000 0.864 39 R HN 0.565 nan 8.270 nan 0.000 0.440 40 I N 0.640 121.252 120.570 0.070 0.000 2.127 40 I HA -0.324 4.151 4.170 0.510 0.000 0.241 40 I C 2.290 178.418 176.117 0.018 0.000 1.075 40 I CA 0.973 62.293 61.300 0.033 0.000 1.334 40 I CB -0.311 37.701 38.000 0.019 0.000 1.040 40 I HN 0.229 nan 8.210 nan 0.000 0.405 41 L N 1.129 122.365 121.223 0.022 0.000 2.012 41 L HA -0.248 4.397 4.340 0.510 0.000 0.210 41 L C 2.444 179.348 176.870 0.058 0.000 1.073 41 L CA 2.003 56.831 54.840 -0.019 0.000 0.748 41 L CB -0.623 41.383 42.059 -0.089 0.000 0.891 41 L HN 0.068 nan 8.230 nan 0.000 0.431 42 K N -0.042 120.444 120.400 0.143 0.000 2.057 42 K HA -0.164 4.462 4.320 0.510 0.000 0.207 42 K C 1.916 178.481 176.600 -0.059 0.000 1.049 42 K CA 1.735 58.031 56.287 0.015 0.000 0.931 42 K CB -0.529 32.068 32.500 0.160 0.000 0.714 42 K HN 0.380 nan 8.250 nan 0.000 0.440 43 N N 0.272 118.971 118.700 -0.001 0.000 2.104 43 N HA -0.187 4.858 4.740 0.510 0.000 0.190 43 N C 1.934 177.416 175.510 -0.047 0.000 1.024 43 N CA 1.372 54.410 53.050 -0.020 0.000 0.853 43 N CB -0.970 37.519 38.487 0.003 0.000 1.008 43 N HN 0.357 nan 8.380 nan 0.000 0.424 44 c N 0.885 119.458 118.600 -0.046 0.000 2.436 44 c HA -0.069 4.807 4.570 0.510 0.000 0.277 44 c C 2.884 176.923 174.090 -0.086 0.000 1.241 44 c CA 1.402 57.697 56.329 -0.056 0.000 1.721 44 c CB -1.046 41.432 42.510 -0.053 0.000 2.043 44 c HN 0.378 nan 8.230 nan 0.000 0.472 45 V N 0.033 119.864 119.914 -0.137 0.000 2.407 45 V HA -0.108 4.318 4.120 0.510 0.000 0.248 45 V C 2.110 178.090 176.094 -0.189 0.000 1.055 45 V CA 2.688 64.867 62.300 -0.201 0.000 1.049 45 V CB -1.083 30.495 31.823 -0.407 0.000 0.662 45 V HN 0.403 nan 8.190 nan 0.000 0.455 46 D N 1.389 121.680 120.400 -0.180 0.000 2.117 46 D HA -0.038 4.907 4.640 0.510 0.000 0.197 46 D C 2.260 178.508 176.300 -0.087 0.000 0.987 46 D CA 2.027 55.947 54.000 -0.133 0.000 0.829 46 D CB -0.340 40.396 40.800 -0.107 0.000 0.961 46 D HN 0.609 nan 8.370 nan 0.000 0.460 47 A N 0.290 123.067 122.820 -0.071 0.000 1.930 47 A HA -0.100 4.526 4.320 0.510 0.000 0.215 47 A C 2.062 179.618 177.584 -0.046 0.000 1.176 47 A CA 1.250 53.258 52.037 -0.049 0.000 0.632 47 A CB -0.240 18.738 19.000 -0.037 0.000 0.819 47 A HN 0.120 nan 8.150 nan 0.000 0.445 48 K N -1.267 119.100 120.400 -0.054 0.000 2.243 48 K HA 0.150 4.776 4.320 0.510 0.000 0.201 48 K C 0.174 176.746 176.600 -0.046 0.000 1.051 48 K CA 0.299 56.560 56.287 -0.043 0.000 0.970 48 K CB -0.051 32.424 32.500 -0.041 0.000 0.755 48 K HN 0.478 nan 8.250 nan 0.000 0.465 49 M N 2.022 121.584 119.600 -0.063 0.000 2.238 49 M HA 0.115 4.901 4.480 0.510 0.000 0.350 49 M C 0.063 176.330 176.300 -0.055 0.000 1.138 49 M CA -0.732 54.531 55.300 -0.061 0.000 1.040 49 M CB 1.754 34.304 32.600 -0.084 0.000 1.639 49 M HN 0.091 nan 8.290 nan 0.000 0.451 50 T N -1.489 113.040 114.554 -0.042 0.000 2.754 50 T HA 0.199 4.855 4.350 0.510 0.000 0.286 50 T C 1.065 175.743 174.700 -0.038 0.000 0.997 50 T CA -0.687 61.391 62.100 -0.036 0.000 0.982 50 T CB 0.904 69.757 68.868 -0.026 0.000 1.027 50 T HN 0.597 nan 8.240 nan 0.000 0.529 51 E N 0.206 120.388 120.200 -0.031 0.000 2.085 51 E HA -0.173 4.482 4.350 0.510 0.000 0.194 51 E C 1.948 178.533 176.600 -0.024 0.000 0.994 51 E CA 1.336 57.720 56.400 -0.028 0.000 0.801 51 E CB -0.348 29.340 29.700 -0.021 0.000 0.743 51 E HN 0.876 nan 8.360 nan 0.000 0.453 52 E N 0.807 120.995 120.200 -0.021 0.000 2.051 52 E HA -0.192 4.464 4.350 0.510 0.000 0.192 52 E C 1.430 178.018 176.600 -0.020 0.000 0.991 52 E CA 1.079 57.469 56.400 -0.017 0.000 0.799 52 E CB 0.115 29.806 29.700 -0.015 0.000 0.748 52 E HN 0.124 nan 8.360 nan 0.000 0.449 53 D N 0.810 121.196 120.400 -0.024 0.000 2.116 53 D HA -0.180 4.766 4.640 0.510 0.000 0.193 53 D C 1.942 178.224 176.300 -0.030 0.000 0.998 53 D CA 1.231 55.215 54.000 -0.027 0.000 0.836 53 D CB -0.148 40.632 40.800 -0.033 0.000 0.951 53 D HN 0.222 nan 8.370 nan 0.000 0.449 54 K N 0.555 120.932 120.400 -0.038 0.000 2.026 54 K HA -0.151 4.474 4.320 0.510 0.000 0.208 54 K C 2.129 178.716 176.600 -0.021 0.000 1.048 54 K CA 0.864 57.127 56.287 -0.040 0.000 0.929 54 K CB -0.137 32.331 32.500 -0.054 0.000 0.713 54 K HN 0.215 nan 8.250 nan 0.000 0.439 55 E N 1.122 121.312 120.200 -0.017 0.000 2.085 55 E HA -0.227 4.429 4.350 0.510 0.000 0.194 55 E C 1.647 178.243 176.600 -0.007 0.000 0.994 55 E CA 1.276 57.671 56.400 -0.008 0.000 0.801 55 E CB 0.097 29.792 29.700 -0.008 0.000 0.743 55 E HN 0.243 nan 8.360 nan 0.000 0.453 56 N N 0.391 119.084 118.700 -0.012 0.000 2.188 56 N HA -0.110 4.936 4.740 0.510 0.000 0.184 56 N C 1.674 177.176 175.510 -0.013 0.000 1.018 56 N CA 1.173 54.215 53.050 -0.012 0.000 0.858 56 N CB -0.454 38.025 38.487 -0.014 0.000 0.989 56 N HN 0.241 nan 8.380 nan 0.000 0.426 57 A N 1.467 124.280 122.820 -0.011 0.000 1.908 57 A HA -0.086 4.540 4.320 0.510 0.000 0.218 57 A C 2.369 179.953 177.584 0.001 0.000 1.181 57 A CA 1.032 53.068 52.037 -0.003 0.000 0.627 57 A CB -0.781 18.223 19.000 0.007 0.000 0.818 57 A HN 0.211 nan 8.150 nan 0.000 0.445 58 L N 0.289 121.517 121.223 0.008 0.000 2.093 58 L HA -0.171 4.475 4.340 0.510 0.000 0.208 58 L C 3.056 179.927 176.870 0.003 0.000 1.085 58 L CA 1.555 56.408 54.840 0.022 0.000 0.755 58 L CB -0.470 41.607 42.059 0.031 0.000 0.904 58 L HN 0.632 nan 8.230 nan 0.000 0.435 59 S N -0.102 115.595 115.700 -0.006 0.000 2.383 59 S HA -0.173 4.602 4.470 0.510 0.000 0.227 59 S C 2.011 176.589 174.600 -0.036 0.000 1.026 59 S CA 0.634 58.827 58.200 -0.012 0.000 0.981 59 S CB -0.615 62.581 63.200 -0.008 0.000 0.818 59 S HN 0.334 nan 8.310 nan 0.000 0.472 60 L N 1.276 122.472 121.223 -0.045 0.000 2.046 60 L HA 0.055 4.701 4.340 0.510 0.000 0.208 60 L C 2.339 179.131 176.870 -0.131 0.000 1.077 60 L CA 1.681 56.481 54.840 -0.067 0.000 0.747 60 L CB -1.057 40.970 42.059 -0.054 0.000 0.896 60 L HN 0.393 nan 8.230 nan 0.000 0.432 61 L N -0.142 120.984 121.223 -0.163 0.000 2.083 61 L HA -0.245 4.401 4.340 0.510 0.000 0.209 61 L C 2.319 178.843 176.870 -0.576 0.000 1.083 61 L CA 1.312 55.913 54.840 -0.400 0.000 0.752 61 L CB -0.611 41.284 42.059 -0.273 0.000 0.899 61 L HN 0.250 nan 8.230 nan 0.000 0.433 62 D N 0.089 120.369 120.400 -0.200 0.000 2.144 62 D HA -0.168 4.778 4.640 0.510 0.000 0.199 62 D C 2.178 178.446 176.300 -0.052 0.000 0.984 62 D CA 1.080 55.057 54.000 -0.038 0.000 0.834 62 D CB -0.025 40.797 40.800 0.036 0.000 0.955 62 D HN 0.292 nan 8.370 nan 0.000 0.465 63 K N 0.201 120.553 120.400 -0.080 0.000 2.097 63 K HA -0.070 4.556 4.320 0.510 0.000 0.206 63 K C 2.297 178.862 176.600 -0.058 0.000 1.049 63 K CA 0.576 56.833 56.287 -0.050 0.000 0.933 63 K CB 0.011 32.483 32.500 -0.046 0.000 0.717 63 K HN 0.189 nan 8.250 nan 0.000 0.442 64 I N 0.089 120.574 120.570 -0.142 0.000 2.163 64 I HA -0.286 4.190 4.170 0.510 0.000 0.240 64 I C 1.918 178.032 176.117 -0.005 0.000 1.081 64 I CA 1.303 62.537 61.300 -0.109 0.000 1.353 64 I CB -0.300 37.593 38.000 -0.178 0.000 1.054 64 I HN 0.102 nan 8.210 nan 0.000 0.407 65 Y N 0.730 121.048 120.300 0.030 0.000 2.403 65 Y HA -0.164 4.678 4.550 0.487 0.000 0.291 65 Y C 2.719 178.617 175.900 -0.002 0.000 1.143 65 Y CA 1.289 59.384 58.100 -0.007 0.000 1.257 65 Y CB -1.439 37.000 38.460 -0.035 0.000 0.984 65 Y HN 0.325 nan 8.280 nan 0.000 0.550 66 T N -4.582 110.056 114.554 0.140 0.000 3.069 66 T HA 0.168 4.823 4.350 0.510 0.000 0.252 66 T C 0.775 175.510 174.700 0.057 0.000 1.053 66 T CA 0.074 62.224 62.100 0.085 0.000 0.964 66 T CB -0.181 68.726 68.868 0.064 0.000 1.005 66 T HN 0.087 nan 8.240 nan 0.000 0.532 67 S N 2.298 118.031 115.700 0.055 0.000 2.564 67 S HA 0.262 5.038 4.470 0.510 0.000 0.278 67 S C -1.535 173.092 174.600 0.046 0.000 1.333 67 S CA -1.277 56.947 58.200 0.041 0.000 1.048 67 S CB 1.034 64.255 63.200 0.034 0.000 0.900 67 S HN 0.015 nan 8.310 nan 0.000 0.505 68 P HA -0.068 nan 4.420 nan 0.000 0.217 68 P C 1.058 178.383 177.300 0.043 0.000 1.148 68 P CA 1.120 64.241 63.100 0.036 0.000 0.828 68 P CB 0.007 31.724 31.700 0.028 0.000 0.783 69 L N -2.037 119.212 121.223 0.045 0.000 2.551 69 L HA -0.105 4.541 4.340 0.510 0.000 0.228 69 L C 2.419 179.334 176.870 0.075 0.000 1.153 69 L CA 0.651 55.523 54.840 0.053 0.000 0.851 69 L CB -0.635 41.451 42.059 0.046 0.000 0.959 69 L HN 0.202 nan 8.230 nan 0.000 0.451 70 c N -1.295 117.353 118.600 0.080 0.000 2.598 70 c HA 0.064 4.940 4.570 0.510 0.000 0.291 70 c C 2.581 176.722 174.090 0.085 0.000 1.437 70 c CA 0.166 56.556 56.329 0.103 0.000 1.864 70 c CB -0.205 42.377 42.510 0.120 0.000 2.068 70 c HN 0.232 nan 8.230 nan 0.000 0.618 71 V N 1.305 121.260 119.914 0.068 0.000 2.379 71 V HA -0.061 4.365 4.120 0.510 0.000 0.245 71 V C 2.352 178.472 176.094 0.043 0.000 1.044 71 V CA 1.921 64.252 62.300 0.052 0.000 1.036 71 V CB -0.674 31.176 31.823 0.044 0.000 0.664 71 V HN 0.446 nan 8.190 nan 0.000 0.453 72 K N -0.805 119.620 120.400 0.042 0.000 2.418 72 K HA 0.151 4.777 4.320 0.510 0.000 0.195 72 K C 0.751 177.372 176.600 0.036 0.000 1.035 72 K CA 0.250 56.557 56.287 0.034 0.000 1.003 72 K CB -0.091 32.427 32.500 0.030 0.000 0.793 72 K HN 0.287 nan 8.250 nan 0.000 0.494 73 M N -0.312 119.315 119.600 0.046 0.000 2.226 73 M HA 0.131 4.917 4.480 0.510 0.000 0.324 73 M C 1.439 177.765 176.300 0.043 0.000 1.112 73 M CA -0.006 55.322 55.300 0.048 0.000 1.176 73 M CB 0.440 33.078 32.600 0.063 0.000 1.430 73 M HN 0.057 nan 8.290 nan 0.000 0.462 74 A N 1.090 123.933 122.820 0.038 0.000 1.969 74 A HA -0.050 4.575 4.320 0.510 0.000 0.218 74 A C 0.889 178.493 177.584 0.034 0.000 1.169 74 A CA 1.256 53.311 52.037 0.031 0.000 0.635 74 A CB -0.037 18.978 19.000 0.024 0.000 0.810 74 A HN 0.768 nan 8.150 nan 0.000 0.445 75 E N -0.997 119.230 120.200 0.046 0.000 2.259 75 E HA 0.294 4.950 4.350 0.510 0.000 0.257 75 E C -0.429 176.219 176.600 0.080 0.000 0.998 75 E CA -0.575 55.856 56.400 0.050 0.000 0.866 75 E CB 0.295 30.021 29.700 0.043 0.000 1.220 75 E HN 0.044 nan 8.360 nan 0.000 0.415 76 T N 0.152 114.761 114.554 0.091 0.000 2.831 76 T HA -0.098 4.558 4.350 0.510 0.000 0.291 76 T C 0.599 175.452 174.700 0.254 0.000 0.981 76 T CA 0.131 62.318 62.100 0.146 0.000 1.174 76 T CB -0.528 68.432 68.868 0.153 0.000 0.929 76 T HN 0.610 nan 8.240 nan 0.000 0.532 77 c N 8.801 127.519 118.600 0.197 0.000 2.638 77 c HA -0.091 4.785 4.570 0.510 0.000 0.192 77 c C -1.133 173.146 174.090 0.315 0.000 1.438 77 c CA -0.755 55.700 56.329 0.209 0.000 2.344 77 c CB -1.442 41.147 42.510 0.132 0.000 1.518 77 c HN 0.814 nan 8.230 nan 0.000 0.342 78 P HA -0.108 nan 4.420 nan 0.000 0.217 78 P C 1.574 179.027 177.300 0.256 0.000 1.150 78 P CA 1.031 64.307 63.100 0.294 0.000 0.832 78 P CB 0.026 31.831 31.700 0.176 0.000 0.787 79 I N -1.469 119.206 120.570 0.174 0.000 2.361 79 I HA -0.189 4.287 4.170 0.510 0.000 0.251 79 I C 1.967 178.134 176.117 0.083 0.000 1.133 79 I CA 1.034 62.400 61.300 0.111 0.000 1.413 79 I CB -0.863 37.182 38.000 0.075 0.000 1.073 79 I HN -0.172 nan 8.210 nan 0.000 0.424 80 F N 0.321 120.249 119.950 -0.037 0.000 2.075 80 F HA -0.309 4.497 4.527 0.465 0.000 0.297 80 F C 2.087 177.782 175.800 -0.174 0.000 1.113 80 F CA 1.868 59.764 58.000 -0.173 0.000 1.218 80 F CB -0.675 38.131 39.000 -0.324 0.000 0.984 80 F HN 0.116 nan 8.300 nan 0.000 0.472 81 Y N 1.016 121.413 120.300 0.162 0.000 2.224 81 Y HA -0.218 4.648 4.550 0.527 0.000 0.289 81 Y C 2.362 178.337 175.900 0.124 0.000 1.146 81 Y CA 1.539 59.727 58.100 0.146 0.000 1.182 81 Y CB -1.123 37.546 38.460 0.349 0.000 0.983 81 Y HN 0.109 nan 8.280 nan 0.000 0.524 82 D N -0.450 120.070 120.400 0.200 0.000 2.104 82 D HA -0.169 4.777 4.640 0.510 0.000 0.194 82 D C 2.398 178.698 176.300 -0.001 0.000 0.994 82 D CA 1.555 55.627 54.000 0.118 0.000 0.830 82 D CB -0.655 40.191 40.800 0.077 0.000 0.959 82 D HN 0.152 nan 8.370 nan 0.000 0.452 83 V N 0.616 120.459 119.914 -0.119 0.000 2.307 83 V HA -0.217 4.208 4.120 0.510 0.000 0.245 83 V C 2.158 178.066 176.094 -0.310 0.000 1.045 83 V CA 1.325 63.504 62.300 -0.202 0.000 1.024 83 V CB -0.587 31.099 31.823 -0.229 0.000 0.651 83 V HN 0.087 nan 8.190 nan 0.000 0.449 84 F N 0.466 120.005 119.950 -0.685 0.000 2.095 84 F HA -0.205 4.300 4.527 -0.036 0.000 0.298 84 F C 2.043 177.467 175.800 -0.627 0.000 1.104 84 F CA 1.827 59.340 58.000 -0.811 0.000 1.232 84 F CB -0.402 37.851 39.000 -1.245 0.000 0.987 84 F HN 0.128 nan 8.300 nan 0.000 0.475 85 F N -0.105 119.771 119.950 -0.123 0.000 2.325 85 F HA -0.036 4.856 4.527 0.608 0.000 0.299 85 F C 2.473 178.127 175.800 -0.243 0.000 1.090 85 F CA 0.635 58.536 58.000 -0.164 0.000 1.392 85 F CB -0.883 38.128 39.000 0.018 0.000 1.053 85 F HN 0.068 nan 8.300 nan 0.000 0.521 86 A N 0.042 122.820 122.820 -0.070 0.000 1.902 86 A HA -0.126 4.500 4.320 0.510 0.000 0.217 86 A C 2.320 179.769 177.584 -0.224 0.000 1.181 86 A CA 1.782 53.752 52.037 -0.113 0.000 0.623 86 A CB -1.150 17.798 19.000 -0.088 0.000 0.818 86 A HN 0.150 nan 8.150 nan 0.000 0.443 87 V N -0.142 119.561 119.914 -0.351 0.000 2.255 87 V HA -0.268 4.158 4.120 0.510 0.000 0.247 87 V C 3.026 178.695 176.094 -0.708 0.000 1.051 87 V CA 2.113 64.151 62.300 -0.437 0.000 1.018 87 V CB -1.180 30.357 31.823 -0.476 0.000 0.641 87 V HN 0.610 nan 8.190 nan 0.000 0.445 88 A N -0.297 121.896 122.820 -1.045 0.000 2.066 88 A HA -0.108 4.518 4.320 0.510 0.000 0.218 88 A C 1.742 178.926 177.584 -0.667 0.000 1.157 88 A CA 1.465 52.590 52.037 -1.521 0.000 0.670 88 A CB -0.347 17.949 19.000 -1.174 0.000 0.804 88 A HN 0.627 nan 8.150 nan 0.000 0.453 89 N N -1.014 117.485 118.700 -0.334 0.000 2.204 89 N HA 0.180 5.226 4.740 0.510 0.000 0.219 89 N C 0.854 176.311 175.510 -0.089 0.000 1.151 89 N CA 0.711 53.683 53.050 -0.130 0.000 0.867 89 N CB 0.748 39.201 38.487 -0.056 0.000 1.043 89 N HN 0.507 nan 8.380 nan 0.000 0.516 90 G N 2.027 110.756 108.800 -0.118 0.000 2.225 90 G HA2 -0.297 3.968 3.960 0.510 0.000 0.267 90 G HA3 -0.297 3.968 3.960 0.510 0.000 0.267 90 G C 0.087 174.958 174.900 -0.049 0.000 1.024 90 G CA 0.014 45.078 45.100 -0.060 0.000 0.784 90 G HN 0.357 nan 8.290 nan 0.000 0.507 91 N N 0.632 119.295 118.700 -0.062 0.000 2.508 91 N HA 0.167 5.213 4.740 0.510 0.000 0.253 91 N C 1.244 176.728 175.510 -0.045 0.000 1.145 91 N CA 0.415 53.438 53.050 -0.044 0.000 0.973 91 N CB 0.445 38.909 38.487 -0.037 0.000 1.305 91 N HN 0.647 nan 8.380 nan 0.000 0.506 92 E N 2.620 122.800 120.200 -0.034 0.000 2.150 92 E HA -0.161 4.495 4.350 0.510 0.000 0.193 92 E C 1.368 177.951 176.600 -0.027 0.000 0.985 92 E CA 0.700 57.082 56.400 -0.030 0.000 0.814 92 E CB 0.204 29.891 29.700 -0.021 0.000 0.752 92 E HN 0.466 nan 8.360 nan 0.000 0.466 93 L N 0.484 121.693 121.223 -0.022 0.000 2.005 93 L HA -0.100 4.546 4.340 0.510 0.000 0.207 93 L C 2.246 179.104 176.870 -0.019 0.000 1.072 93 L CA 1.378 56.207 54.840 -0.018 0.000 0.744 93 L CB -0.738 41.313 42.059 -0.014 0.000 0.895 93 L HN 0.299 nan 8.230 nan 0.000 0.433 94 L N -1.275 119.935 121.223 -0.021 0.000 2.141 94 L HA -0.144 4.502 4.340 0.510 0.000 0.209 94 L C 2.246 179.099 176.870 -0.029 0.000 1.094 94 L CA 1.471 56.300 54.840 -0.020 0.000 0.763 94 L CB -0.697 41.354 42.059 -0.015 0.000 0.908 94 L HN 0.311 nan 8.230 nan 0.000 0.437 95 L N -0.418 120.780 121.223 -0.042 0.000 2.017 95 L HA -0.200 4.446 4.340 0.510 0.000 0.208 95 L C 2.111 178.956 176.870 -0.042 0.000 1.073 95 L CA 1.968 56.775 54.840 -0.055 0.000 0.745 95 L CB -1.047 40.972 42.059 -0.068 0.000 0.894 95 L HN 0.293 nan 8.230 nan 0.000 0.432 96 D N -0.496 119.885 120.400 -0.032 0.000 2.104 96 D HA -0.192 4.754 4.640 0.510 0.000 0.194 96 D C 2.317 178.605 176.300 -0.021 0.000 0.994 96 D CA 1.790 55.775 54.000 -0.025 0.000 0.830 96 D CB -0.213 40.575 40.800 -0.020 0.000 0.959 96 D HN 0.375 nan 8.370 nan 0.000 0.452 97 L N 0.548 121.760 121.223 -0.018 0.000 2.012 97 L HA -0.178 4.468 4.340 0.510 0.000 0.210 97 L C 2.565 179.427 176.870 -0.012 0.000 1.073 97 L CA 1.026 55.859 54.840 -0.012 0.000 0.748 97 L CB -0.411 41.643 42.059 -0.008 0.000 0.891 97 L HN -0.068 nan 8.230 nan 0.000 0.431 98 S N -0.088 115.601 115.700 -0.018 0.000 2.368 98 S HA -0.059 4.717 4.470 0.510 0.000 0.224 98 S C 1.986 176.571 174.600 -0.025 0.000 1.029 98 S CA 1.003 59.192 58.200 -0.018 0.000 0.988 98 S CB -0.254 62.930 63.200 -0.027 0.000 0.838 98 S HN 0.279 nan 8.310 nan 0.000 0.462 99 L N 1.148 122.352 121.223 -0.032 0.000 2.131 99 L HA -0.118 4.528 4.340 0.510 0.000 0.210 99 L C 2.584 179.441 176.870 -0.022 0.000 1.092 99 L CA 1.102 55.923 54.840 -0.032 0.000 0.759 99 L CB -1.191 40.847 42.059 -0.035 0.000 0.903 99 L HN 0.309 nan 8.230 nan 0.000 0.435 100 T N -0.369 114.174 114.554 -0.017 0.000 2.788 100 T HA -0.183 4.472 4.350 0.510 0.000 0.268 100 T C 1.837 176.533 174.700 -0.008 0.000 1.044 100 T CA 1.198 63.291 62.100 -0.012 0.000 1.139 100 T CB -0.101 68.762 68.868 -0.009 0.000 0.867 100 T HN 0.315 nan 8.240 nan 0.000 0.454 101 K N 1.111 121.507 120.400 -0.006 0.000 2.280 101 K HA -0.023 4.603 4.320 0.510 0.000 0.202 101 K C 1.808 178.407 176.600 -0.001 0.000 1.047 101 K CA 1.019 57.305 56.287 -0.001 0.000 0.942 101 K CB -0.083 32.419 32.500 0.004 0.000 0.739 101 K HN 0.407 nan 8.250 nan 0.000 0.457 102 V N -2.015 117.894 119.914 -0.008 0.000 3.214 102 V HA 0.163 4.588 4.120 0.510 0.000 0.330 102 V C 0.236 176.322 176.094 -0.013 0.000 1.403 102 V CA -0.475 61.818 62.300 -0.011 0.000 1.143 102 V CB -0.764 31.047 31.823 -0.020 0.000 1.098 102 V HN 0.443 nan 8.190 nan 0.000 0.463 103 N N 0.787 119.480 118.700 -0.011 0.000 2.740 103 N HA -0.202 4.844 4.740 0.510 0.000 0.248 103 N C 0.440 175.942 175.510 -0.014 0.000 1.062 103 N CA 0.356 53.400 53.050 -0.010 0.000 0.704 103 N CB -0.794 37.689 38.487 -0.006 0.000 0.968 103 N HN 1.094 nan 8.380 nan 0.000 0.547 104 A N 0.902 123.712 122.820 -0.018 0.000 2.531 104 A HA 0.274 4.900 4.320 0.510 0.000 0.236 104 A C 1.131 178.705 177.584 -0.016 0.000 1.062 104 A CA 0.790 52.815 52.037 -0.021 0.000 0.760 104 A CB 0.301 19.285 19.000 -0.025 0.000 0.995 104 A HN 0.546 nan 8.150 nan 0.000 0.501 105 T N -0.015 114.530 114.554 -0.016 0.000 2.788 105 T HA 0.270 4.925 4.350 0.510 0.000 0.287 105 T C 0.845 175.537 174.700 -0.013 0.000 1.007 105 T CA -0.091 62.002 62.100 -0.013 0.000 1.005 105 T CB 0.641 69.503 68.868 -0.011 0.000 1.012 105 T HN 0.602 nan 8.240 nan 0.000 0.530 106 E N 0.973 121.166 120.200 -0.012 0.000 2.077 106 E HA -0.032 4.624 4.350 0.510 0.000 0.193 106 E C -0.468 176.124 176.600 -0.013 0.000 0.989 106 E CA 1.321 57.714 56.400 -0.012 0.000 0.800 106 E CB -1.789 27.905 29.700 -0.010 0.000 0.746 106 E HN 0.590 nan 8.360 nan 0.000 0.452 107 P HA -0.118 nan 4.420 nan 0.000 0.216 107 P C 1.173 178.464 177.300 -0.015 0.000 1.150 107 P CA 1.268 64.361 63.100 -0.013 0.000 0.837 107 P CB -0.005 31.688 31.700 -0.011 0.000 0.786 108 E N -0.645 119.545 120.200 -0.016 0.000 2.051 108 E HA -0.197 4.459 4.350 0.510 0.000 0.192 108 E C 2.284 178.872 176.600 -0.021 0.000 0.991 108 E CA 0.845 57.234 56.400 -0.019 0.000 0.799 108 E CB -0.302 29.385 29.700 -0.022 0.000 0.748 108 E HN 0.111 nan 8.360 nan 0.000 0.449 109 R N 0.310 120.798 120.500 -0.020 0.000 2.083 109 R HA -0.140 4.506 4.340 0.510 0.000 0.237 109 R C 2.308 178.597 176.300 -0.018 0.000 1.137 109 R CA 1.892 57.980 56.100 -0.021 0.000 0.951 109 R CB -0.237 30.052 30.300 -0.019 0.000 0.851 109 R HN 0.126 nan 8.270 nan 0.000 0.434 110 T N 0.586 115.131 114.554 -0.015 0.000 2.684 110 T HA -0.185 4.471 4.350 0.510 0.000 0.267 110 T C 1.791 176.483 174.700 -0.013 0.000 1.036 110 T CA 1.496 63.588 62.100 -0.013 0.000 1.148 110 T CB -0.365 68.495 68.868 -0.013 0.000 0.863 110 T HN 0.465 nan 8.240 nan 0.000 0.436 111 A N 2.037 124.848 122.820 -0.014 0.000 1.865 111 A HA -0.119 4.507 4.320 0.510 0.000 0.217 111 A C 2.321 179.900 177.584 -0.008 0.000 1.191 111 A CA 1.684 53.713 52.037 -0.014 0.000 0.623 111 A CB -0.628 18.363 19.000 -0.015 0.000 0.826 111 A HN 0.323 nan 8.150 nan 0.000 0.444 112 M N -0.371 119.222 119.600 -0.011 0.000 2.213 112 M HA -0.110 4.675 4.480 0.510 0.000 0.263 112 M C 1.863 178.159 176.300 -0.007 0.000 1.062 112 M CA 1.565 56.858 55.300 -0.010 0.000 1.105 112 M CB -1.208 31.373 32.600 -0.031 0.000 1.385 112 M HN 0.409 nan 8.290 nan 0.000 0.417 113 K N 0.144 120.538 120.400 -0.010 0.000 2.155 113 K HA -0.090 4.536 4.320 0.510 0.000 0.203 113 K C 2.038 178.643 176.600 0.008 0.000 1.052 113 K CA 0.871 57.154 56.287 -0.006 0.000 0.948 113 K CB 0.011 32.505 32.500 -0.011 0.000 0.728 113 K HN 0.325 nan 8.250 nan 0.000 0.448 114 K N 0.735 121.139 120.400 0.006 0.000 2.097 114 K HA -0.097 4.529 4.320 0.510 0.000 0.206 114 K C 1.998 178.617 176.600 0.030 0.000 1.049 114 K CA 1.241 57.533 56.287 0.008 0.000 0.933 114 K CB -0.117 32.378 32.500 -0.008 0.000 0.717 114 K HN 0.115 nan 8.250 nan 0.000 0.442 115 I N 0.986 121.588 120.570 0.053 0.000 2.252 115 I HA -0.297 4.178 4.170 0.510 0.000 0.245 115 I C 2.794 179.032 176.117 0.203 0.000 1.102 115 I CA 1.221 62.599 61.300 0.130 0.000 1.385 115 I CB -0.304 37.804 38.000 0.181 0.000 1.064 115 I HN 0.257 nan 8.210 nan 0.000 0.414 116 Q N 1.059 120.930 119.800 0.119 0.000 2.096 116 Q HA -0.261 4.385 4.340 0.510 0.000 0.204 116 Q C 1.715 177.792 176.000 0.128 0.000 0.982 116 Q CA 1.994 57.858 55.803 0.103 0.000 0.850 116 Q CB 0.038 28.774 28.738 -0.003 0.000 0.901 116 Q HN 0.431 nan 8.270 nan 0.000 0.422 117 D N -0.190 120.254 120.400 0.074 0.000 2.149 117 D HA -0.173 4.773 4.640 0.510 0.000 0.198 117 D C 1.884 178.217 176.300 0.055 0.000 0.990 117 D CA 1.133 55.164 54.000 0.052 0.000 0.839 117 D CB -0.502 40.313 40.800 0.025 0.000 0.948 117 D HN 0.346 nan 8.370 nan 0.000 0.460 118 c N 0.090 118.721 118.600 0.051 0.000 2.425 118 c HA -0.139 4.737 4.570 0.510 0.000 0.277 118 c C 2.507 176.568 174.090 -0.049 0.000 1.280 118 c CA 0.095 56.416 56.329 -0.015 0.000 1.744 118 c CB -1.191 41.286 42.510 -0.056 0.000 1.989 118 c HN 0.359 nan 8.230 nan 0.000 0.491 119 Y N 0.323 120.625 120.300 0.003 0.000 2.163 119 Y HA -0.159 4.645 4.550 0.423 0.000 0.288 119 Y C 2.558 178.455 175.900 -0.006 0.000 1.136 119 Y CA 1.680 59.774 58.100 -0.009 0.000 1.147 119 Y CB -0.778 37.653 38.460 -0.048 0.000 0.987 119 Y HN 0.078 nan 8.280 nan 0.000 0.509 120 V N 0.075 120.083 119.914 0.157 0.000 2.270 120 V HA -0.266 4.160 4.120 0.510 0.000 0.245 120 V C 1.873 177.998 176.094 0.051 0.000 1.043 120 V CA 2.167 64.517 62.300 0.083 0.000 1.014 120 V CB -0.568 31.288 31.823 0.054 0.000 0.645 120 V HN 0.402 nan 8.190 nan 0.000 0.447 121 E N 0.192 120.414 120.200 0.038 0.000 2.274 121 E HA -0.102 4.554 4.350 0.510 0.000 0.194 121 E C 1.480 178.090 176.600 0.016 0.000 0.996 121 E CA 0.714 57.126 56.400 0.021 0.000 0.840 121 E CB -0.114 29.594 29.700 0.013 0.000 0.772 121 E HN 0.580 nan 8.360 nan 0.000 0.491 122 N N -0.009 118.700 118.700 0.015 0.000 2.322 122 N HA 0.015 5.061 4.740 0.510 0.000 0.194 122 N C 0.679 176.202 175.510 0.022 0.000 1.126 122 N CA 0.698 53.753 53.050 0.009 0.000 0.845 122 N CB 1.288 39.769 38.487 -0.011 0.000 0.976 122 N HN 0.201 nan 8.380 nan 0.000 0.475 123 G N 1.325 110.145 108.800 0.034 0.000 2.179 123 G HA2 -0.258 4.007 3.960 0.510 0.000 0.257 123 G HA3 -0.258 4.007 3.960 0.510 0.000 0.257 123 G C 0.687 175.621 174.900 0.056 0.000 1.010 123 G CA 0.066 45.190 45.100 0.040 0.000 0.736 123 G HN 0.379 nan 8.290 nan 0.000 0.513 124 L N -0.021 121.249 121.223 0.078 0.000 2.591 124 L HA 0.159 4.805 4.340 0.510 0.000 0.228 124 L C 2.467 179.432 176.870 0.157 0.000 1.133 124 L CA -0.451 54.456 54.840 0.112 0.000 0.880 124 L CB -0.371 41.747 42.059 0.099 0.000 1.033 124 L HN 0.202 nan 8.230 nan 0.000 0.450 125 I N 0.118 120.761 120.570 0.121 0.000 2.226 125 I HA -0.200 4.276 4.170 0.510 0.000 0.245 125 I C 2.147 178.302 176.117 0.063 0.000 1.100 125 I CA 1.498 62.849 61.300 0.084 0.000 1.374 125 I CB -1.081 36.947 38.000 0.047 0.000 1.057 125 I HN 0.324 nan 8.210 nan 0.000 0.413 126 S N 1.094 116.827 115.700 0.055 0.000 2.552 126 S HA 0.321 5.097 4.470 0.510 0.000 0.246 126 S C 0.533 175.163 174.600 0.049 0.000 1.019 126 S CA -0.597 57.628 58.200 0.042 0.000 1.045 126 S CB 0.017 63.234 63.200 0.030 0.000 0.784 126 S HN 0.234 nan 8.310 nan 0.000 0.453 127 R N 0.302 120.843 120.500 0.068 0.000 2.803 127 R HA 0.530 5.176 4.340 0.510 0.000 0.276 127 R C -1.074 175.276 176.300 0.083 0.000 0.978 127 R CA -0.876 55.265 56.100 0.069 0.000 0.939 127 R CB 1.980 32.322 30.300 0.070 0.000 1.179 127 R HN 0.158 nan 8.270 nan 0.000 0.472 128 V N 4.298 124.255 119.914 0.072 0.000 2.439 128 V HA 0.051 4.476 4.120 0.510 0.000 0.271 128 V C 0.242 176.396 176.094 0.100 0.000 1.040 128 V CA 0.484 62.831 62.300 0.079 0.000 1.002 128 V CB 0.636 32.495 31.823 0.060 0.000 1.000 128 V HN 0.618 nan 8.190 nan 0.000 0.477 129 L N 3.456 124.758 121.223 0.131 0.000 3.147 129 L HA 0.420 5.066 4.340 0.510 0.000 0.188 129 L C 1.100 178.091 176.870 0.202 0.000 1.446 129 L CA 0.747 55.683 54.840 0.160 0.000 1.094 129 L CB 0.010 42.180 42.059 0.186 0.000 1.795 129 L HN 0.429 nan 8.230 nan 0.000 0.559 130 D N 0.073 120.639 120.400 0.276 0.000 2.348 130 D HA 0.166 5.112 4.640 0.510 0.000 0.211 130 D C 1.682 178.265 176.300 0.473 0.000 0.998 130 D CA 1.027 55.245 54.000 0.363 0.000 0.873 130 D CB 0.280 41.344 40.800 0.439 0.000 0.925 130 D HN 0.607 nan 8.370 nan 0.000 0.524 131 G N 1.118 110.169 108.800 0.419 0.000 2.421 131 G HA2 -0.200 4.066 3.960 0.510 0.000 0.216 131 G HA3 -0.200 4.066 3.960 0.510 0.000 0.216 131 G C 1.593 176.641 174.900 0.247 0.000 1.171 131 G CA 0.123 45.457 45.100 0.390 0.000 0.775 131 G HN 0.247 nan 8.290 nan 0.000 0.543 132 L N 0.267 121.593 121.223 0.171 0.000 2.005 132 L HA -0.055 4.591 4.340 0.510 0.000 0.207 132 L C 3.027 179.963 176.870 0.109 0.000 1.072 132 L CA 1.054 55.962 54.840 0.114 0.000 0.744 132 L CB -0.272 41.843 42.059 0.092 0.000 0.895 132 L HN 0.143 nan 8.230 nan 0.000 0.433 133 V N -0.298 119.688 119.914 0.121 0.000 2.295 133 V HA -0.335 4.091 4.120 0.510 0.000 0.246 133 V C 2.413 178.510 176.094 0.005 0.000 1.049 133 V CA 2.003 64.340 62.300 0.062 0.000 1.024 133 V CB -0.419 31.447 31.823 0.072 0.000 0.648 133 V HN 0.475 nan 8.190 nan 0.000 0.447 134 M N 0.229 119.880 119.600 0.085 0.000 2.175 134 M HA -0.127 4.658 4.480 0.510 0.000 0.264 134 M C 2.069 178.416 176.300 0.079 0.000 1.063 134 M CA 2.017 57.330 55.300 0.021 0.000 1.119 134 M CB -0.938 31.642 32.600 -0.034 0.000 1.377 134 M HN 0.351 nan 8.290 nan 0.000 0.415 135 T N -0.160 114.479 114.554 0.140 0.000 2.746 135 T HA -0.117 4.539 4.350 0.510 0.000 0.267 135 T C 1.671 176.377 174.700 0.011 0.000 1.039 135 T CA 2.024 64.162 62.100 0.064 0.000 1.142 135 T CB -0.565 68.334 68.868 0.051 0.000 0.866 135 T HN 0.464 nan 8.240 nan 0.000 0.444 136 T N 2.126 116.686 114.554 0.009 0.000 2.777 136 T HA 0.062 4.718 4.350 0.510 0.000 0.266 136 T C 2.002 176.677 174.700 -0.043 0.000 1.040 136 T CA 0.862 62.969 62.100 0.012 0.000 1.141 136 T CB -0.373 68.529 68.868 0.057 0.000 0.868 136 T HN 0.335 nan 8.240 nan 0.000 0.444 137 I N 1.199 121.632 120.570 -0.230 0.000 2.142 137 I HA -0.162 4.314 4.170 0.510 0.000 0.240 137 I C 2.657 178.695 176.117 -0.130 0.000 1.078 137 I CA 1.049 62.111 61.300 -0.396 0.000 1.343 137 I CB -0.459 37.158 38.000 -0.638 0.000 1.046 137 I HN 0.156 nan 8.210 nan 0.000 0.405 138 S N 0.398 116.052 115.700 -0.077 0.000 2.419 138 S HA -0.124 4.652 4.470 0.510 0.000 0.233 138 S C 1.846 176.430 174.600 -0.027 0.000 1.016 138 S CA 1.573 59.758 58.200 -0.024 0.000 0.974 138 S CB -0.277 62.907 63.200 -0.026 0.000 0.786 138 S HN 0.620 nan 8.310 nan 0.000 0.492 139 S N 1.122 116.810 115.700 -0.021 0.000 2.572 139 S HA 0.208 4.984 4.470 0.510 0.000 0.228 139 S C 0.625 175.235 174.600 0.017 0.000 0.963 139 S CA -0.375 57.820 58.200 -0.008 0.000 0.939 139 S CB -0.210 62.982 63.200 -0.012 0.000 0.804 139 S HN 0.397 nan 8.310 nan 0.000 0.480 140 S N 1.358 117.081 115.700 0.037 0.000 2.593 140 S HA 0.347 5.122 4.470 0.510 0.000 0.269 140 S C 0.893 175.522 174.600 0.049 0.000 1.334 140 S CA -0.746 57.499 58.200 0.075 0.000 1.015 140 S CB 0.788 64.083 63.200 0.159 0.000 0.912 140 S HN 0.350 nan 8.310 nan 0.000 0.541 141 K N 0.623 121.050 120.400 0.045 0.000 2.103 141 K HA -0.139 4.487 4.320 0.510 0.000 0.207 141 K C 1.330 177.945 176.600 0.025 0.000 1.048 141 K CA 1.657 57.960 56.287 0.026 0.000 0.930 141 K CB -0.338 32.173 32.500 0.019 0.000 0.716 141 K HN 0.611 nan 8.250 nan 0.000 0.444 142 D N 0.530 120.954 120.400 0.040 0.000 2.158 142 D HA -0.167 4.778 4.640 0.510 0.000 0.197 142 D C 1.840 178.152 176.300 0.021 0.000 0.995 142 D CA 1.117 55.137 54.000 0.034 0.000 0.846 142 D CB -0.221 40.615 40.800 0.060 0.000 0.941 142 D HN 0.260 nan 8.370 nan 0.000 0.456 143 c N 0.166 118.780 118.600 0.023 0.000 2.512 143 c HA 0.150 5.026 4.570 0.510 0.000 0.276 143 c C 1.045 175.136 174.090 0.003 0.000 1.368 143 c CA -0.326 56.007 56.329 0.006 0.000 1.755 143 c CB -0.187 42.325 42.510 0.003 0.000 2.008 143 c HN 0.219 nan 8.230 nan 0.000 0.511 144 M N 1.983 121.587 119.600 0.007 0.000 2.365 144 M HA 0.380 5.166 4.480 0.510 0.000 0.350 144 M C 0.335 176.637 176.300 0.003 0.000 1.274 144 M CA 0.312 55.614 55.300 0.003 0.000 1.252 144 M CB -0.384 32.218 32.600 0.003 0.000 1.297 144 M HN 0.370 nan 8.290 nan 0.000 0.438 145 G N 0.000 108.800 108.800 0.000 0.000 5.446 145 G HA2 0.000 4.266 3.960 0.510 0.000 0.244 145 G HA3 0.000 4.266 3.960 0.510 0.000 0.244 145 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 145 G HN 0.000 nan 8.290 nan 0.000 0.925