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 1zkr_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 0.042 0.000 1.140 0 M CA 0.000 55.325 55.300 0.043 0.000 0.988 0 M CB 0.000 32.621 32.600 0.035 0.000 1.302 1 E N 0.769 120.979 120.200 0.017 0.000 2.437 1 E HA 0.198 4.858 4.350 0.516 0.000 0.263 1 E C -0.323 176.259 176.600 -0.031 0.000 1.030 1 E CA -0.184 56.210 56.400 -0.009 0.000 0.934 1 E CB 0.869 30.549 29.700 -0.033 0.000 0.943 1 E HN 0.398 nan 8.360 nan 0.000 0.444 2 I N 2.449 122.966 120.570 -0.088 0.000 2.872 2 I HA -0.128 4.351 4.170 0.516 0.000 0.291 2 I C 0.039 176.049 176.117 -0.178 0.000 1.216 2 I CA 0.203 61.401 61.300 -0.169 0.000 1.424 2 I CB 0.404 38.162 38.000 -0.404 0.000 1.351 2 I HN 0.582 nan 8.210 nan 0.000 0.592 3 c N 9.515 128.034 118.600 -0.135 0.000 2.634 3 c HA 0.206 5.086 4.570 0.516 0.000 0.418 3 c C -0.968 173.013 174.090 -0.181 0.000 1.373 3 c CA -1.056 55.205 56.329 -0.114 0.000 1.756 3 c CB -0.243 42.231 42.510 -0.059 0.000 2.589 3 c HN 0.773 nan 8.230 nan 0.000 0.602 4 P HA -0.103 nan 4.420 nan 0.000 0.217 4 P C 1.403 178.630 177.300 -0.122 0.000 1.148 4 P CA 2.360 65.369 63.100 -0.152 0.000 0.828 4 P CB -0.008 31.635 31.700 -0.094 0.000 0.783 5 A N -0.839 121.936 122.820 -0.074 0.000 1.972 5 A HA -0.134 4.496 4.320 0.516 0.000 0.219 5 A C 2.271 179.799 177.584 -0.094 0.000 1.169 5 A CA 1.598 53.620 52.037 -0.024 0.000 0.635 5 A CB -1.547 17.482 19.000 0.049 0.000 0.810 5 A HN 0.058 nan 8.150 nan 0.000 0.446 6 V N 0.078 119.886 119.914 -0.177 0.000 2.323 6 V HA -0.216 4.214 4.120 0.516 0.000 0.244 6 V C 2.491 178.406 176.094 -0.297 0.000 1.041 6 V CA 2.199 64.341 62.300 -0.264 0.000 1.025 6 V CB -0.618 31.000 31.823 -0.342 0.000 0.656 6 V HN 0.694 nan 8.190 nan 0.000 0.451 7 K N 0.528 120.702 120.400 -0.376 0.000 2.063 7 K HA -0.262 4.368 4.320 0.516 0.000 0.208 7 K C 2.383 178.916 176.600 -0.113 0.000 1.048 7 K CA 1.956 58.031 56.287 -0.353 0.000 0.928 7 K CB -0.223 31.933 32.500 -0.573 0.000 0.713 7 K HN 0.323 nan 8.250 nan 0.000 0.442 8 R N 0.656 121.108 120.500 -0.080 0.000 2.091 8 R HA -0.209 4.441 4.340 0.516 0.000 0.238 8 R C 1.867 178.218 176.300 0.084 0.000 1.136 8 R CA 2.344 58.451 56.100 0.012 0.000 0.959 8 R CB -0.433 29.881 30.300 0.023 0.000 0.856 8 R HN 0.350 nan 8.270 nan 0.000 0.437 9 D N -0.617 119.825 120.400 0.070 0.000 2.117 9 D HA -0.137 4.813 4.640 0.516 0.000 0.197 9 D C 1.789 178.236 176.300 0.245 0.000 0.987 9 D CA 1.535 55.630 54.000 0.159 0.000 0.829 9 D CB 0.142 40.970 40.800 0.045 0.000 0.961 9 D HN 0.133 nan 8.370 nan 0.000 0.460 10 V N 0.495 120.514 119.914 0.176 0.000 2.548 10 V HA -0.147 4.283 4.120 0.516 0.000 0.249 10 V C 1.869 178.122 176.094 0.266 0.000 1.055 10 V CA 1.735 64.203 62.300 0.279 0.000 1.065 10 V CB -0.513 31.488 31.823 0.296 0.000 0.681 10 V HN 0.230 nan 8.190 nan 0.000 0.462 11 D N 0.200 120.710 120.400 0.183 0.000 2.097 11 D HA -0.094 4.856 4.640 0.516 0.000 0.197 11 D C 2.183 178.561 176.300 0.130 0.000 0.984 11 D CA 1.147 55.229 54.000 0.137 0.000 0.826 11 D CB -0.182 40.675 40.800 0.095 0.000 0.973 11 D HN 0.307 nan 8.370 nan 0.000 0.460 12 L N -0.070 121.260 121.223 0.177 0.000 2.042 12 L HA -0.182 4.468 4.340 0.516 0.000 0.210 12 L C 2.383 179.367 176.870 0.191 0.000 1.076 12 L CA 0.773 55.739 54.840 0.210 0.000 0.749 12 L CB -0.429 41.808 42.059 0.296 0.000 0.893 12 L HN 0.007 nan 8.230 nan 0.000 0.432 13 F N 0.396 120.340 119.950 -0.011 0.000 2.091 13 F HA -0.284 4.579 4.527 0.560 0.000 0.299 13 F C 2.095 177.748 175.800 -0.245 0.000 1.103 13 F CA 1.661 59.384 58.000 -0.462 0.000 1.228 13 F CB -0.171 38.587 39.000 -0.404 0.000 0.984 13 F HN -0.097 nan 8.300 nan 0.000 0.477 14 L N -0.180 120.917 121.223 -0.210 0.000 2.095 14 L HA -0.031 4.619 4.340 0.516 0.000 0.204 14 L C 2.541 179.308 176.870 -0.172 0.000 1.080 14 L CA 2.210 56.889 54.840 -0.269 0.000 0.759 14 L CB -1.617 40.397 42.059 -0.075 0.000 0.914 14 L HN 0.462 nan 8.230 nan 0.000 0.439 15 T N -4.748 109.765 114.554 -0.069 0.000 2.985 15 T HA 0.286 4.946 4.350 0.516 0.000 0.254 15 T C 1.012 175.706 174.700 -0.010 0.000 1.021 15 T CA 0.241 62.321 62.100 -0.033 0.000 0.957 15 T CB -0.061 68.807 68.868 0.000 0.000 1.047 15 T HN 0.148 nan 8.240 nan 0.000 0.511 16 G N 2.158 110.967 108.800 0.015 0.000 2.599 16 G HA2 0.451 4.721 3.960 0.516 0.000 0.264 16 G HA3 0.451 4.721 3.960 0.516 0.000 0.264 16 G C 0.249 175.169 174.900 0.032 0.000 1.200 16 G CA -0.047 45.084 45.100 0.051 0.000 0.896 16 G HN 0.561 nan 8.290 nan 0.000 0.536 17 T N -1.118 113.465 114.554 0.049 0.000 2.813 17 T HA 0.278 4.938 4.350 0.516 0.000 0.297 17 T C -1.491 173.259 174.700 0.084 0.000 1.036 17 T CA -0.981 61.146 62.100 0.044 0.000 1.044 17 T CB 1.532 70.424 68.868 0.040 0.000 0.993 17 T HN 0.168 nan 8.240 nan 0.000 0.535 18 P HA -0.089 nan 4.420 nan 0.000 0.215 18 P C 1.137 178.521 177.300 0.140 0.000 1.157 18 P CA 1.077 64.251 63.100 0.122 0.000 0.874 18 P CB -0.037 31.709 31.700 0.075 0.000 0.790 19 D N -0.507 119.945 120.400 0.088 0.000 2.123 19 D HA -0.170 4.780 4.640 0.516 0.000 0.196 19 D C 1.904 178.250 176.300 0.076 0.000 0.992 19 D CA 1.143 55.184 54.000 0.069 0.000 0.833 19 D CB -0.574 40.253 40.800 0.044 0.000 0.954 19 D HN 0.333 nan 8.370 nan 0.000 0.455 20 E N -0.648 119.608 120.200 0.092 0.000 2.085 20 E HA -0.213 4.447 4.350 0.516 0.000 0.194 20 E C 1.982 178.667 176.600 0.142 0.000 0.994 20 E CA 0.776 57.236 56.400 0.099 0.000 0.801 20 E CB -0.173 29.586 29.700 0.097 0.000 0.743 20 E HN 0.357 nan 8.360 nan 0.000 0.453 21 Y N 1.051 121.400 120.300 0.082 0.000 2.133 21 Y HA -0.201 4.668 4.550 0.531 0.000 0.287 21 Y C 2.107 178.081 175.900 0.122 0.000 1.134 21 Y CA 1.098 59.273 58.100 0.126 0.000 1.133 21 Y CB -0.420 38.142 38.460 0.170 0.000 0.987 21 Y HN -0.194 nan 8.280 nan 0.000 0.502 22 V N 0.875 120.757 119.914 -0.052 0.000 2.358 22 V HA -0.264 4.166 4.120 0.516 0.000 0.246 22 V C 2.183 178.205 176.094 -0.120 0.000 1.047 22 V CA 2.230 64.439 62.300 -0.152 0.000 1.035 22 V CB -0.641 31.191 31.823 0.014 0.000 0.658 22 V HN 0.415 nan 8.190 nan 0.000 0.452 23 E N -0.263 119.907 120.200 -0.050 0.000 2.110 23 E HA -0.274 4.386 4.350 0.516 0.000 0.193 23 E C 2.320 178.889 176.600 -0.052 0.000 0.988 23 E CA 1.229 57.606 56.400 -0.038 0.000 0.804 23 E CB -0.183 29.511 29.700 -0.010 0.000 0.745 23 E HN 0.554 nan 8.360 nan 0.000 0.458 24 Q N 1.061 120.831 119.800 -0.049 0.000 2.124 24 Q HA -0.142 4.508 4.340 0.516 0.000 0.202 24 Q C 2.259 178.268 176.000 0.015 0.000 0.977 24 Q CA 1.107 56.906 55.803 -0.008 0.000 0.850 24 Q CB 0.092 28.868 28.738 0.064 0.000 0.901 24 Q HN 0.186 nan 8.270 nan 0.000 0.429 25 V N 1.386 121.225 119.914 -0.124 0.000 2.295 25 V HA -0.264 4.166 4.120 0.516 0.000 0.246 25 V C 2.526 178.634 176.094 0.023 0.000 1.049 25 V CA 1.846 64.105 62.300 -0.068 0.000 1.024 25 V CB -1.158 30.506 31.823 -0.265 0.000 0.648 25 V HN 0.462 nan 8.190 nan 0.000 0.447 26 A N -0.135 122.664 122.820 -0.035 0.000 2.019 26 A HA -0.243 4.387 4.320 0.516 0.000 0.219 26 A C 2.155 179.711 177.584 -0.047 0.000 1.164 26 A CA 1.581 53.603 52.037 -0.025 0.000 0.644 26 A CB -0.407 18.574 19.000 -0.032 0.000 0.805 26 A HN 0.713 nan 8.150 nan 0.000 0.449 27 Q N -1.659 118.078 119.800 -0.105 0.000 2.226 27 Q HA -0.198 4.452 4.340 0.516 0.000 0.204 27 Q C 1.395 177.203 176.000 -0.321 0.000 0.975 27 Q CA 1.625 57.285 55.803 -0.239 0.000 0.866 27 Q CB -0.385 28.137 28.738 -0.361 0.000 0.915 27 Q HN 0.878 nan 8.270 nan 0.000 0.440 28 Y N 0.289 120.575 120.300 -0.024 0.000 2.441 28 Y HA 0.226 5.095 4.550 0.530 0.000 0.288 28 Y C 0.606 176.502 175.900 -0.007 0.000 1.118 28 Y CA 0.177 58.270 58.100 -0.013 0.000 1.215 28 Y CB 0.775 39.230 38.460 -0.009 0.000 1.118 28 Y HN -0.134 nan 8.280 nan 0.000 0.547 29 K N 0.200 120.678 120.400 0.130 0.000 2.695 29 K HA 0.596 5.226 4.320 0.516 0.000 0.255 29 K C -0.970 175.657 176.600 0.045 0.000 1.016 29 K CA -0.058 56.278 56.287 0.080 0.000 0.928 29 K CB 1.063 33.617 32.500 0.091 0.000 1.235 29 K HN -0.035 nan 8.250 nan 0.000 0.467 30 A N 5.480 128.316 122.820 0.027 0.000 2.833 30 A HA 0.355 4.985 4.320 0.516 0.000 0.293 30 A C -0.336 177.258 177.584 0.017 0.000 1.338 30 A CA -0.398 51.648 52.037 0.013 0.000 0.959 30 A CB -0.475 18.526 19.000 0.002 0.000 1.094 30 A HN 0.601 nan 8.150 nan 0.000 0.569 31 L N 0.636 121.874 121.223 0.025 0.000 2.367 31 L HA 0.203 4.853 4.340 0.516 0.000 0.275 31 L C -1.069 175.815 176.870 0.024 0.000 1.129 31 L CA -1.733 53.122 54.840 0.024 0.000 0.839 31 L CB 1.065 43.142 42.059 0.030 0.000 1.133 31 L HN 0.196 nan 8.230 nan 0.000 0.453 32 P HA -0.192 nan 4.420 nan 0.000 0.216 32 P C 1.674 178.990 177.300 0.026 0.000 1.150 32 P CA 0.953 64.065 63.100 0.020 0.000 0.837 32 P CB 0.302 32.012 31.700 0.017 0.000 0.786 33 V N -0.043 119.888 119.914 0.029 0.000 2.392 33 V HA -0.193 4.237 4.120 0.516 0.000 0.249 33 V C 2.447 178.566 176.094 0.043 0.000 1.059 33 V CA 1.760 64.081 62.300 0.034 0.000 1.051 33 V CB -0.874 30.969 31.823 0.034 0.000 0.658 33 V HN -0.098 nan 8.190 nan 0.000 0.455 34 V N -0.047 119.893 119.914 0.044 0.000 2.358 34 V HA -0.218 4.212 4.120 0.516 0.000 0.246 34 V C 2.343 178.466 176.094 0.049 0.000 1.047 34 V CA 2.242 64.575 62.300 0.054 0.000 1.035 34 V CB -0.441 31.414 31.823 0.053 0.000 0.658 34 V HN 0.495 nan 8.190 nan 0.000 0.452 35 L N -0.461 120.783 121.223 0.034 0.000 2.056 35 L HA -0.157 4.493 4.340 0.516 0.000 0.207 35 L C 2.541 179.436 176.870 0.043 0.000 1.078 35 L CA 1.596 56.452 54.840 0.026 0.000 0.749 35 L CB -0.695 41.373 42.059 0.015 0.000 0.901 35 L HN 0.390 nan 8.230 nan 0.000 0.433 36 E N 0.223 120.447 120.200 0.041 0.000 2.077 36 E HA -0.195 4.465 4.350 0.516 0.000 0.193 36 E C 1.914 178.547 176.600 0.055 0.000 0.989 36 E CA 1.168 57.594 56.400 0.044 0.000 0.800 36 E CB -0.077 29.644 29.700 0.035 0.000 0.746 36 E HN 0.441 nan 8.360 nan 0.000 0.452 37 N N 0.561 119.297 118.700 0.060 0.000 2.216 37 N HA -0.075 4.975 4.740 0.516 0.000 0.183 37 N C 1.640 177.204 175.510 0.091 0.000 1.017 37 N CA 1.134 54.224 53.050 0.066 0.000 0.861 37 N CB -0.276 38.253 38.487 0.071 0.000 0.986 37 N HN 0.131 nan 8.380 nan 0.000 0.428 38 A N 1.170 124.063 122.820 0.121 0.000 1.902 38 A HA -0.126 4.504 4.320 0.516 0.000 0.217 38 A C 2.281 180.020 177.584 0.259 0.000 1.181 38 A CA 1.320 53.490 52.037 0.221 0.000 0.623 38 A CB -0.464 18.631 19.000 0.159 0.000 0.818 38 A HN 0.221 nan 8.150 nan 0.000 0.443 39 R N -0.482 120.116 120.500 0.164 0.000 2.092 39 R HA -0.034 4.616 4.340 0.516 0.000 0.231 39 R C 1.939 178.299 176.300 0.101 0.000 1.119 39 R CA 1.440 57.626 56.100 0.144 0.000 0.970 39 R CB -0.379 29.976 30.300 0.092 0.000 0.864 39 R HN 0.555 nan 8.270 nan 0.000 0.440 40 I N 0.628 121.240 120.570 0.071 0.000 2.127 40 I HA -0.320 4.160 4.170 0.516 0.000 0.241 40 I C 2.278 178.408 176.117 0.022 0.000 1.075 40 I CA 0.958 62.280 61.300 0.036 0.000 1.334 40 I CB -0.292 37.722 38.000 0.024 0.000 1.040 40 I HN 0.230 nan 8.210 nan 0.000 0.405 41 L N 1.068 122.307 121.223 0.027 0.000 2.012 41 L HA -0.250 4.400 4.340 0.516 0.000 0.210 41 L C 2.442 179.349 176.870 0.062 0.000 1.073 41 L CA 1.985 56.819 54.840 -0.010 0.000 0.748 41 L CB -0.604 41.411 42.059 -0.073 0.000 0.891 41 L HN 0.064 nan 8.230 nan 0.000 0.431 42 K N -0.035 120.450 120.400 0.142 0.000 2.026 42 K HA -0.162 4.468 4.320 0.516 0.000 0.208 42 K C 1.916 178.476 176.600 -0.067 0.000 1.048 42 K CA 1.733 58.020 56.287 0.001 0.000 0.929 42 K CB -0.547 32.035 32.500 0.137 0.000 0.713 42 K HN 0.374 nan 8.250 nan 0.000 0.439 43 N N 0.177 118.875 118.700 -0.005 0.000 2.166 43 N HA -0.177 4.873 4.740 0.516 0.000 0.186 43 N C 1.922 177.404 175.510 -0.047 0.000 1.019 43 N CA 1.336 54.373 53.050 -0.023 0.000 0.856 43 N CB -0.895 37.593 38.487 0.002 0.000 0.993 43 N HN 0.364 nan 8.380 nan 0.000 0.426 44 c N 0.788 119.360 118.600 -0.047 0.000 2.453 44 c HA -0.027 4.853 4.570 0.516 0.000 0.277 44 c C 2.856 176.895 174.090 -0.084 0.000 1.262 44 c CA 1.207 57.503 56.329 -0.055 0.000 1.718 44 c CB -1.027 41.453 42.510 -0.050 0.000 2.031 44 c HN 0.367 nan 8.230 nan 0.000 0.480 45 V N -0.013 119.819 119.914 -0.136 0.000 2.427 45 V HA -0.087 4.343 4.120 0.516 0.000 0.248 45 V C 2.092 178.076 176.094 -0.184 0.000 1.051 45 V CA 2.682 64.865 62.300 -0.195 0.000 1.048 45 V CB -1.027 30.565 31.823 -0.385 0.000 0.666 45 V HN 0.391 nan 8.190 nan 0.000 0.456 46 D N 1.375 121.669 120.400 -0.176 0.000 2.117 46 D HA -0.010 4.940 4.640 0.516 0.000 0.198 46 D C 2.243 178.491 176.300 -0.086 0.000 0.982 46 D CA 1.999 55.920 54.000 -0.132 0.000 0.828 46 D CB -0.294 40.442 40.800 -0.107 0.000 0.967 46 D HN 0.609 nan 8.370 nan 0.000 0.464 47 A N 0.125 122.902 122.820 -0.070 0.000 1.970 47 A HA -0.064 4.566 4.320 0.516 0.000 0.216 47 A C 2.057 179.614 177.584 -0.045 0.000 1.170 47 A CA 1.030 53.039 52.037 -0.048 0.000 0.645 47 A CB -0.154 18.824 19.000 -0.036 0.000 0.816 47 A HN 0.072 nan 8.150 nan 0.000 0.447 48 K N -1.283 119.086 120.400 -0.052 0.000 2.243 48 K HA 0.190 4.820 4.320 0.516 0.000 0.201 48 K C 0.073 176.647 176.600 -0.044 0.000 1.051 48 K CA 0.253 56.515 56.287 -0.042 0.000 0.970 48 K CB -0.018 32.459 32.500 -0.039 0.000 0.755 48 K HN 0.475 nan 8.250 nan 0.000 0.465 49 M N 1.736 121.300 119.600 -0.061 0.000 2.180 49 M HA 0.104 4.894 4.480 0.516 0.000 0.350 49 M C 0.146 176.415 176.300 -0.053 0.000 1.125 49 M CA -0.669 54.596 55.300 -0.059 0.000 1.031 49 M CB 1.718 34.270 32.600 -0.079 0.000 1.623 49 M HN 0.075 nan 8.290 nan 0.000 0.451 50 T N -1.452 113.078 114.554 -0.040 0.000 2.732 50 T HA 0.200 4.860 4.350 0.516 0.000 0.287 50 T C 1.046 175.724 174.700 -0.036 0.000 0.993 50 T CA -0.677 61.402 62.100 -0.034 0.000 0.966 50 T CB 0.848 69.701 68.868 -0.025 0.000 1.047 50 T HN 0.604 nan 8.240 nan 0.000 0.527 51 E N 0.116 120.298 120.200 -0.030 0.000 2.110 51 E HA -0.154 4.506 4.350 0.516 0.000 0.193 51 E C 1.964 178.551 176.600 -0.023 0.000 0.988 51 E CA 1.108 57.492 56.400 -0.027 0.000 0.804 51 E CB -0.308 29.379 29.700 -0.021 0.000 0.745 51 E HN 0.841 nan 8.360 nan 0.000 0.458 52 E N 0.906 121.094 120.200 -0.020 0.000 2.077 52 E HA -0.187 4.473 4.350 0.516 0.000 0.193 52 E C 1.381 177.970 176.600 -0.018 0.000 0.989 52 E CA 0.989 57.380 56.400 -0.016 0.000 0.800 52 E CB 0.150 29.842 29.700 -0.014 0.000 0.746 52 E HN 0.134 nan 8.360 nan 0.000 0.452 53 D N 0.771 121.157 120.400 -0.023 0.000 2.104 53 D HA -0.162 4.788 4.640 0.516 0.000 0.194 53 D C 1.939 178.223 176.300 -0.027 0.000 0.994 53 D CA 1.121 55.106 54.000 -0.025 0.000 0.830 53 D CB -0.144 40.638 40.800 -0.031 0.000 0.959 53 D HN 0.190 nan 8.370 nan 0.000 0.452 54 K N 0.634 121.013 120.400 -0.035 0.000 2.063 54 K HA -0.142 4.488 4.320 0.516 0.000 0.208 54 K C 2.150 178.738 176.600 -0.019 0.000 1.048 54 K CA 0.979 57.244 56.287 -0.037 0.000 0.928 54 K CB -0.104 32.365 32.500 -0.051 0.000 0.713 54 K HN 0.240 nan 8.250 nan 0.000 0.442 55 E N 0.674 120.864 120.200 -0.015 0.000 2.085 55 E HA -0.170 4.490 4.350 0.516 0.000 0.194 55 E C 1.804 178.401 176.600 -0.006 0.000 0.994 55 E CA 1.035 57.431 56.400 -0.007 0.000 0.801 55 E CB -0.049 29.647 29.700 -0.007 0.000 0.743 55 E HN 0.276 nan 8.360 nan 0.000 0.453 56 N N 0.514 119.208 118.700 -0.010 0.000 2.244 56 N HA -0.091 4.959 4.740 0.516 0.000 0.183 56 N C 1.648 177.151 175.510 -0.011 0.000 1.016 56 N CA 1.113 54.157 53.050 -0.011 0.000 0.866 56 N CB -0.238 38.242 38.487 -0.013 0.000 0.980 56 N HN 0.127 nan 8.380 nan 0.000 0.430 57 A N 1.231 124.047 122.820 -0.008 0.000 1.902 57 A HA -0.030 4.599 4.320 0.516 0.000 0.217 57 A C 2.348 179.933 177.584 0.003 0.000 1.181 57 A CA 0.852 52.889 52.037 0.000 0.000 0.623 57 A CB -0.648 18.358 19.000 0.011 0.000 0.818 57 A HN 0.190 nan 8.150 nan 0.000 0.443 58 L N 0.308 121.537 121.223 0.010 0.000 2.093 58 L HA -0.158 4.492 4.340 0.516 0.000 0.208 58 L C 3.033 179.906 176.870 0.004 0.000 1.085 58 L CA 1.531 56.385 54.840 0.023 0.000 0.755 58 L CB -0.445 41.633 42.059 0.031 0.000 0.904 58 L HN 0.619 nan 8.230 nan 0.000 0.435 59 S N -0.115 115.582 115.700 -0.005 0.000 2.387 59 S HA -0.159 4.621 4.470 0.516 0.000 0.226 59 S C 2.015 176.595 174.600 -0.034 0.000 1.026 59 S CA 0.538 58.732 58.200 -0.011 0.000 0.972 59 S CB -0.560 62.636 63.200 -0.007 0.000 0.814 59 S HN 0.327 nan 8.310 nan 0.000 0.477 60 L N 1.241 122.438 121.223 -0.042 0.000 2.046 60 L HA 0.073 4.723 4.340 0.516 0.000 0.208 60 L C 2.301 179.095 176.870 -0.128 0.000 1.077 60 L CA 1.660 56.461 54.840 -0.065 0.000 0.747 60 L CB -1.070 40.959 42.059 -0.051 0.000 0.896 60 L HN 0.399 nan 8.230 nan 0.000 0.432 61 L N -0.226 120.900 121.223 -0.161 0.000 2.083 61 L HA -0.228 4.422 4.340 0.516 0.000 0.209 61 L C 2.294 178.825 176.870 -0.565 0.000 1.083 61 L CA 1.187 55.788 54.840 -0.399 0.000 0.752 61 L CB -0.566 41.327 42.059 -0.277 0.000 0.899 61 L HN 0.241 nan 8.230 nan 0.000 0.433 62 D N 0.132 120.418 120.400 -0.190 0.000 2.144 62 D HA -0.163 4.787 4.640 0.516 0.000 0.199 62 D C 2.158 178.428 176.300 -0.050 0.000 0.984 62 D CA 1.051 55.029 54.000 -0.037 0.000 0.834 62 D CB -0.017 40.805 40.800 0.036 0.000 0.955 62 D HN 0.296 nan 8.370 nan 0.000 0.465 63 K N 0.293 120.648 120.400 -0.075 0.000 2.097 63 K HA -0.080 4.550 4.320 0.516 0.000 0.206 63 K C 2.305 178.873 176.600 -0.054 0.000 1.049 63 K CA 0.615 56.874 56.287 -0.046 0.000 0.933 63 K CB -0.022 32.453 32.500 -0.042 0.000 0.717 63 K HN 0.195 nan 8.250 nan 0.000 0.442 64 I N 0.159 120.649 120.570 -0.132 0.000 2.142 64 I HA -0.295 4.185 4.170 0.516 0.000 0.240 64 I C 1.962 178.081 176.117 0.003 0.000 1.078 64 I CA 1.377 62.617 61.300 -0.100 0.000 1.343 64 I CB -0.335 37.560 38.000 -0.174 0.000 1.046 64 I HN 0.110 nan 8.210 nan 0.000 0.405 65 Y N 0.723 121.037 120.300 0.023 0.000 2.421 65 Y HA -0.132 4.715 4.550 0.495 0.000 0.292 65 Y C 2.672 178.569 175.900 -0.005 0.000 1.136 65 Y CA 1.206 59.298 58.100 -0.013 0.000 1.255 65 Y CB -1.273 37.162 38.460 -0.041 0.000 0.991 65 Y HN 0.320 nan 8.280 nan 0.000 0.552 66 T N -4.631 110.002 114.554 0.132 0.000 3.054 66 T HA 0.186 4.846 4.350 0.516 0.000 0.255 66 T C 0.712 175.445 174.700 0.054 0.000 1.035 66 T CA -0.007 62.142 62.100 0.080 0.000 0.941 66 T CB -0.137 68.768 68.868 0.061 0.000 1.026 66 T HN 0.064 nan 8.240 nan 0.000 0.533 67 S N 2.244 117.975 115.700 0.052 0.000 2.564 67 S HA 0.286 5.066 4.470 0.516 0.000 0.278 67 S C -1.537 173.090 174.600 0.044 0.000 1.333 67 S CA -1.324 56.899 58.200 0.039 0.000 1.048 67 S CB 1.060 64.281 63.200 0.034 0.000 0.900 67 S HN 0.008 nan 8.310 nan 0.000 0.505 68 P HA -0.066 nan 4.420 nan 0.000 0.218 68 P C 1.084 178.409 177.300 0.042 0.000 1.148 68 P CA 1.111 64.232 63.100 0.035 0.000 0.822 68 P CB -0.002 31.714 31.700 0.027 0.000 0.784 69 L N -2.006 119.243 121.223 0.043 0.000 2.549 69 L HA -0.120 4.529 4.340 0.516 0.000 0.229 69 L C 2.428 179.342 176.870 0.073 0.000 1.158 69 L CA 0.673 55.544 54.840 0.052 0.000 0.842 69 L CB -0.663 41.423 42.059 0.045 0.000 0.952 69 L HN 0.202 nan 8.230 nan 0.000 0.452 70 c N -1.310 117.337 118.600 0.078 0.000 2.598 70 c HA 0.064 4.944 4.570 0.516 0.000 0.291 70 c C 2.574 176.714 174.090 0.083 0.000 1.437 70 c CA 0.148 56.537 56.329 0.100 0.000 1.864 70 c CB -0.166 42.413 42.510 0.114 0.000 2.068 70 c HN 0.234 nan 8.230 nan 0.000 0.618 71 V N 1.177 121.131 119.914 0.066 0.000 2.379 71 V HA -0.039 4.391 4.120 0.516 0.000 0.245 71 V C 2.319 178.439 176.094 0.043 0.000 1.044 71 V CA 1.828 64.158 62.300 0.051 0.000 1.036 71 V CB -0.634 31.215 31.823 0.042 0.000 0.664 71 V HN 0.433 nan 8.190 nan 0.000 0.453 72 K N -0.708 119.717 120.400 0.041 0.000 2.459 72 K HA 0.154 4.784 4.320 0.516 0.000 0.193 72 K C 0.757 177.379 176.600 0.035 0.000 1.030 72 K CA 0.272 56.579 56.287 0.033 0.000 1.026 72 K CB -0.069 32.448 32.500 0.029 0.000 0.809 72 K HN 0.300 nan 8.250 nan 0.000 0.504 73 M N -0.546 119.082 119.600 0.045 0.000 2.202 73 M HA 0.156 4.946 4.480 0.516 0.000 0.316 73 M C 1.419 177.744 176.300 0.043 0.000 1.138 73 M CA 0.017 55.344 55.300 0.046 0.000 1.151 73 M CB 0.405 33.042 32.600 0.061 0.000 1.422 73 M HN 0.023 nan 8.290 nan 0.000 0.471 74 A N 0.581 123.424 122.820 0.038 0.000 1.968 74 A HA -0.025 4.605 4.320 0.516 0.000 0.217 74 A C 0.878 178.483 177.584 0.035 0.000 1.169 74 A CA 1.167 53.223 52.037 0.031 0.000 0.638 74 A CB 0.002 19.017 19.000 0.025 0.000 0.812 74 A HN 0.767 nan 8.150 nan 0.000 0.446 75 E N -0.964 119.264 120.200 0.046 0.000 2.281 75 E HA 0.299 4.958 4.350 0.516 0.000 0.257 75 E C -0.455 176.193 176.600 0.080 0.000 0.971 75 E CA -0.560 55.870 56.400 0.050 0.000 0.839 75 E CB 0.371 30.097 29.700 0.044 0.000 1.238 75 E HN 0.045 nan 8.360 nan 0.000 0.412 76 T N 0.065 114.674 114.554 0.091 0.000 2.867 76 T HA -0.092 4.568 4.350 0.516 0.000 0.297 76 T C 0.607 175.458 174.700 0.250 0.000 0.989 76 T CA 0.077 62.263 62.100 0.144 0.000 1.159 76 T CB -0.442 68.514 68.868 0.148 0.000 0.928 76 T HN 0.608 nan 8.240 nan 0.000 0.538 77 c N 8.826 127.546 118.600 0.199 0.000 2.598 77 c HA -0.089 4.791 4.570 0.516 0.000 0.177 77 c C -1.133 173.144 174.090 0.311 0.000 1.472 77 c CA -0.781 55.673 56.329 0.209 0.000 2.307 77 c CB -1.472 41.119 42.510 0.135 0.000 1.512 77 c HN 0.814 nan 8.230 nan 0.000 0.318 78 P HA -0.111 nan 4.420 nan 0.000 0.217 78 P C 1.578 179.025 177.300 0.245 0.000 1.150 78 P CA 1.025 64.296 63.100 0.285 0.000 0.832 78 P CB 0.033 31.836 31.700 0.172 0.000 0.787 79 I N -1.483 119.188 120.570 0.167 0.000 2.394 79 I HA -0.183 4.297 4.170 0.516 0.000 0.251 79 I C 1.956 178.119 176.117 0.078 0.000 1.136 79 I CA 1.019 62.383 61.300 0.107 0.000 1.425 79 I CB -0.854 37.189 38.000 0.073 0.000 1.079 79 I HN -0.171 nan 8.210 nan 0.000 0.425 80 F N 0.419 120.348 119.950 -0.036 0.000 2.069 80 F HA -0.322 4.484 4.527 0.465 0.000 0.298 80 F C 2.090 177.790 175.800 -0.167 0.000 1.113 80 F CA 1.923 59.824 58.000 -0.166 0.000 1.214 80 F CB -0.689 38.129 39.000 -0.305 0.000 0.978 80 F HN 0.122 nan 8.300 nan 0.000 0.474 81 Y N 0.986 121.344 120.300 0.097 0.000 2.224 81 Y HA -0.223 4.647 4.550 0.533 0.000 0.289 81 Y C 2.380 178.322 175.900 0.070 0.000 1.146 81 Y CA 1.579 59.726 58.100 0.078 0.000 1.182 81 Y CB -1.105 37.536 38.460 0.301 0.000 0.983 81 Y HN 0.119 nan 8.280 nan 0.000 0.524 82 D N -0.561 119.939 120.400 0.166 0.000 2.097 82 D HA -0.154 4.795 4.640 0.516 0.000 0.195 82 D C 2.395 178.689 176.300 -0.009 0.000 0.989 82 D CA 1.385 55.449 54.000 0.108 0.000 0.827 82 D CB -0.571 40.272 40.800 0.072 0.000 0.966 82 D HN 0.157 nan 8.370 nan 0.000 0.456 83 V N 0.659 120.499 119.914 -0.125 0.000 2.307 83 V HA -0.210 4.220 4.120 0.516 0.000 0.245 83 V C 2.147 178.059 176.094 -0.304 0.000 1.045 83 V CA 1.258 63.440 62.300 -0.198 0.000 1.024 83 V CB -0.557 31.136 31.823 -0.218 0.000 0.651 83 V HN 0.083 nan 8.190 nan 0.000 0.449 84 F N 0.478 120.027 119.950 -0.667 0.000 2.102 84 F HA -0.195 4.318 4.527 -0.023 0.000 0.298 84 F C 2.055 177.489 175.800 -0.611 0.000 1.105 84 F CA 1.805 59.331 58.000 -0.790 0.000 1.239 84 F CB -0.422 37.833 39.000 -1.241 0.000 0.991 84 F HN 0.127 nan 8.300 nan 0.000 0.474 85 F N 0.031 119.909 119.950 -0.120 0.000 2.293 85 F HA -0.069 4.826 4.527 0.613 0.000 0.300 85 F C 2.498 178.152 175.800 -0.244 0.000 1.086 85 F CA 0.698 58.599 58.000 -0.165 0.000 1.375 85 F CB -0.905 38.102 39.000 0.012 0.000 1.045 85 F HN 0.077 nan 8.300 nan 0.000 0.516 86 A N -0.040 122.738 122.820 -0.069 0.000 1.902 86 A HA -0.125 4.505 4.320 0.516 0.000 0.217 86 A C 2.318 179.773 177.584 -0.215 0.000 1.181 86 A CA 1.749 53.721 52.037 -0.109 0.000 0.623 86 A CB -1.139 17.810 19.000 -0.085 0.000 0.818 86 A HN 0.161 nan 8.150 nan 0.000 0.443 87 V N -0.246 119.465 119.914 -0.339 0.000 2.295 87 V HA -0.246 4.184 4.120 0.516 0.000 0.246 87 V C 2.994 178.679 176.094 -0.680 0.000 1.049 87 V CA 2.052 64.102 62.300 -0.417 0.000 1.024 87 V CB -1.075 30.477 31.823 -0.452 0.000 0.648 87 V HN 0.606 nan 8.190 nan 0.000 0.447 88 A N -0.227 122.009 122.820 -0.975 0.000 2.066 88 A HA -0.097 4.532 4.320 0.516 0.000 0.218 88 A C 1.661 178.854 177.584 -0.651 0.000 1.157 88 A CA 1.641 52.814 52.037 -1.441 0.000 0.670 88 A CB -0.492 17.834 19.000 -1.123 0.000 0.804 88 A HN 0.676 nan 8.150 nan 0.000 0.453 89 N N -1.327 117.178 118.700 -0.325 0.000 2.235 89 N HA 0.353 5.403 4.740 0.516 0.000 0.231 89 N C 0.752 176.207 175.510 -0.093 0.000 1.177 89 N CA 0.526 53.496 53.050 -0.132 0.000 0.874 89 N CB 0.759 39.209 38.487 -0.061 0.000 1.097 89 N HN 0.418 nan 8.380 nan 0.000 0.518 90 G N 1.337 110.066 108.800 -0.119 0.000 2.233 90 G HA2 -0.350 3.920 3.960 0.516 0.000 0.270 90 G HA3 -0.350 3.920 3.960 0.516 0.000 0.270 90 G C -0.080 174.789 174.900 -0.050 0.000 1.011 90 G CA -0.033 45.031 45.100 -0.061 0.000 0.762 90 G HN 0.421 nan 8.290 nan 0.000 0.511 91 N N 0.691 119.354 118.700 -0.062 0.000 2.466 91 N HA 0.146 5.196 4.740 0.516 0.000 0.263 91 N C 1.273 176.756 175.510 -0.044 0.000 1.178 91 N CA 0.524 53.547 53.050 -0.044 0.000 0.983 91 N CB 0.385 38.849 38.487 -0.038 0.000 1.331 91 N HN 0.659 nan 8.380 nan 0.000 0.500 92 E N 2.687 122.867 120.200 -0.033 0.000 2.150 92 E HA -0.160 4.500 4.350 0.516 0.000 0.193 92 E C 1.338 177.922 176.600 -0.026 0.000 0.985 92 E CA 0.704 57.086 56.400 -0.030 0.000 0.814 92 E CB 0.194 29.882 29.700 -0.020 0.000 0.752 92 E HN 0.457 nan 8.360 nan 0.000 0.466 93 L N 0.440 121.650 121.223 -0.022 0.000 2.044 93 L HA -0.069 4.581 4.340 0.516 0.000 0.205 93 L C 2.200 179.059 176.870 -0.019 0.000 1.075 93 L CA 1.282 56.111 54.840 -0.018 0.000 0.747 93 L CB -0.703 41.347 42.059 -0.014 0.000 0.903 93 L HN 0.297 nan 8.230 nan 0.000 0.435 94 L N -1.276 119.934 121.223 -0.021 0.000 2.093 94 L HA -0.130 4.520 4.340 0.516 0.000 0.208 94 L C 2.249 179.102 176.870 -0.028 0.000 1.085 94 L CA 1.453 56.281 54.840 -0.019 0.000 0.755 94 L CB -0.700 41.350 42.059 -0.015 0.000 0.904 94 L HN 0.294 nan 8.230 nan 0.000 0.435 95 L N -0.402 120.797 121.223 -0.041 0.000 1.994 95 L HA -0.200 4.450 4.340 0.516 0.000 0.208 95 L C 2.114 178.961 176.870 -0.039 0.000 1.071 95 L CA 1.991 56.799 54.840 -0.053 0.000 0.745 95 L CB -1.057 40.963 42.059 -0.065 0.000 0.892 95 L HN 0.289 nan 8.230 nan 0.000 0.431 96 D N -0.524 119.858 120.400 -0.030 0.000 2.123 96 D HA -0.181 4.769 4.640 0.516 0.000 0.196 96 D C 2.290 178.578 176.300 -0.020 0.000 0.992 96 D CA 1.778 55.764 54.000 -0.024 0.000 0.833 96 D CB -0.152 40.637 40.800 -0.019 0.000 0.954 96 D HN 0.392 nan 8.370 nan 0.000 0.455 97 L N 0.382 121.595 121.223 -0.017 0.000 2.046 97 L HA -0.136 4.513 4.340 0.516 0.000 0.208 97 L C 2.537 179.400 176.870 -0.012 0.000 1.077 97 L CA 0.880 55.713 54.840 -0.012 0.000 0.747 97 L CB -0.352 41.702 42.059 -0.008 0.000 0.896 97 L HN -0.097 nan 8.230 nan 0.000 0.432 98 S N -0.073 115.617 115.700 -0.017 0.000 2.387 98 S HA -0.019 4.760 4.470 0.516 0.000 0.226 98 S C 1.998 176.585 174.600 -0.023 0.000 1.026 98 S CA 0.887 59.077 58.200 -0.017 0.000 0.972 98 S CB -0.206 62.980 63.200 -0.025 0.000 0.814 98 S HN 0.271 nan 8.310 nan 0.000 0.477 99 L N 1.194 122.399 121.223 -0.030 0.000 2.083 99 L HA -0.129 4.521 4.340 0.516 0.000 0.209 99 L C 2.580 179.437 176.870 -0.021 0.000 1.083 99 L CA 1.139 55.961 54.840 -0.030 0.000 0.752 99 L CB -1.208 40.831 42.059 -0.033 0.000 0.899 99 L HN 0.310 nan 8.230 nan 0.000 0.433 100 T N -0.347 114.197 114.554 -0.016 0.000 2.759 100 T HA -0.190 4.470 4.350 0.516 0.000 0.269 100 T C 1.819 176.515 174.700 -0.007 0.000 1.042 100 T CA 1.234 63.328 62.100 -0.010 0.000 1.140 100 T CB -0.111 68.751 68.868 -0.008 0.000 0.864 100 T HN 0.336 nan 8.240 nan 0.000 0.455 101 K N 1.145 121.541 120.400 -0.006 0.000 2.280 101 K HA -0.008 4.622 4.320 0.516 0.000 0.202 101 K C 1.861 178.461 176.600 -0.000 0.000 1.047 101 K CA 0.993 57.280 56.287 -0.000 0.000 0.942 101 K CB -0.088 32.415 32.500 0.005 0.000 0.739 101 K HN 0.410 nan 8.250 nan 0.000 0.457 102 V N -1.866 118.044 119.914 -0.007 0.000 3.271 102 V HA 0.159 4.589 4.120 0.516 0.000 0.327 102 V C 0.270 176.357 176.094 -0.012 0.000 1.389 102 V CA -0.431 61.863 62.300 -0.010 0.000 1.156 102 V CB -0.845 30.967 31.823 -0.019 0.000 1.103 102 V HN 0.460 nan 8.190 nan 0.000 0.453 103 N N 0.664 119.358 118.700 -0.010 0.000 2.740 103 N HA -0.198 4.852 4.740 0.516 0.000 0.248 103 N C 0.430 175.932 175.510 -0.013 0.000 1.062 103 N CA 0.342 53.387 53.050 -0.009 0.000 0.704 103 N CB -0.838 37.646 38.487 -0.006 0.000 0.968 103 N HN 1.082 nan 8.380 nan 0.000 0.547 104 A N 0.867 123.677 122.820 -0.017 0.000 2.531 104 A HA 0.287 4.917 4.320 0.516 0.000 0.236 104 A C 1.126 178.701 177.584 -0.015 0.000 1.062 104 A CA 0.790 52.815 52.037 -0.019 0.000 0.760 104 A CB 0.308 19.295 19.000 -0.023 0.000 0.995 104 A HN 0.538 nan 8.150 nan 0.000 0.501 105 T N -0.083 114.463 114.554 -0.014 0.000 2.816 105 T HA 0.277 4.936 4.350 0.516 0.000 0.282 105 T C 0.827 175.520 174.700 -0.012 0.000 0.993 105 T CA -0.114 61.979 62.100 -0.011 0.000 0.994 105 T CB 0.660 69.522 68.868 -0.010 0.000 1.025 105 T HN 0.601 nan 8.240 nan 0.000 0.529 106 E N 0.887 121.081 120.200 -0.010 0.000 2.077 106 E HA -0.022 4.638 4.350 0.516 0.000 0.193 106 E C -0.508 176.085 176.600 -0.011 0.000 0.989 106 E CA 1.242 57.636 56.400 -0.011 0.000 0.800 106 E CB -1.714 27.981 29.700 -0.009 0.000 0.746 106 E HN 0.584 nan 8.360 nan 0.000 0.452 107 P HA -0.118 nan 4.420 nan 0.000 0.217 107 P C 1.172 178.464 177.300 -0.013 0.000 1.150 107 P CA 1.252 64.345 63.100 -0.011 0.000 0.832 107 P CB -0.002 31.692 31.700 -0.010 0.000 0.787 108 E N -0.620 119.572 120.200 -0.014 0.000 2.051 108 E HA -0.194 4.466 4.350 0.516 0.000 0.192 108 E C 2.289 178.878 176.600 -0.019 0.000 0.991 108 E CA 0.849 57.239 56.400 -0.017 0.000 0.799 108 E CB -0.306 29.382 29.700 -0.020 0.000 0.748 108 E HN 0.112 nan 8.360 nan 0.000 0.449 109 R N 0.302 120.792 120.500 -0.018 0.000 2.081 109 R HA -0.132 4.518 4.340 0.516 0.000 0.235 109 R C 2.297 178.587 176.300 -0.016 0.000 1.131 109 R CA 1.820 57.908 56.100 -0.019 0.000 0.960 109 R CB -0.197 30.093 30.300 -0.017 0.000 0.856 109 R HN 0.114 nan 8.270 nan 0.000 0.436 110 T N 0.456 115.002 114.554 -0.014 0.000 2.684 110 T HA -0.155 4.505 4.350 0.516 0.000 0.267 110 T C 1.759 176.452 174.700 -0.011 0.000 1.036 110 T CA 1.446 63.539 62.100 -0.012 0.000 1.148 110 T CB -0.293 68.568 68.868 -0.011 0.000 0.863 110 T HN 0.454 nan 8.240 nan 0.000 0.436 111 A N 1.855 124.668 122.820 -0.012 0.000 1.877 111 A HA -0.077 4.553 4.320 0.516 0.000 0.216 111 A C 2.304 179.885 177.584 -0.005 0.000 1.186 111 A CA 1.467 53.497 52.037 -0.011 0.000 0.620 111 A CB -0.573 18.419 19.000 -0.013 0.000 0.822 111 A HN 0.308 nan 8.150 nan 0.000 0.443 112 M N -0.202 119.394 119.600 -0.007 0.000 2.159 112 M HA -0.112 4.678 4.480 0.516 0.000 0.263 112 M C 1.855 178.153 176.300 -0.004 0.000 1.063 112 M CA 1.537 56.833 55.300 -0.006 0.000 1.110 112 M CB -1.214 31.371 32.600 -0.026 0.000 1.374 112 M HN 0.404 nan 8.290 nan 0.000 0.411 113 K N 0.131 120.527 120.400 -0.008 0.000 2.148 113 K HA -0.102 4.528 4.320 0.516 0.000 0.204 113 K C 2.035 178.641 176.600 0.010 0.000 1.050 113 K CA 0.914 57.198 56.287 -0.004 0.000 0.942 113 K CB -0.014 32.481 32.500 -0.009 0.000 0.724 113 K HN 0.333 nan 8.250 nan 0.000 0.446 114 K N 0.741 121.145 120.400 0.007 0.000 2.097 114 K HA -0.102 4.528 4.320 0.516 0.000 0.206 114 K C 2.006 178.624 176.600 0.030 0.000 1.049 114 K CA 1.240 57.532 56.287 0.009 0.000 0.933 114 K CB -0.116 32.379 32.500 -0.007 0.000 0.717 114 K HN 0.121 nan 8.250 nan 0.000 0.442 115 I N 0.950 121.552 120.570 0.053 0.000 2.252 115 I HA -0.292 4.188 4.170 0.516 0.000 0.245 115 I C 2.793 179.027 176.117 0.195 0.000 1.102 115 I CA 1.189 62.564 61.300 0.125 0.000 1.385 115 I CB -0.281 37.822 38.000 0.172 0.000 1.064 115 I HN 0.263 nan 8.210 nan 0.000 0.414 116 Q N 1.062 120.934 119.800 0.119 0.000 2.096 116 Q HA -0.261 4.389 4.340 0.516 0.000 0.204 116 Q C 1.717 177.794 176.000 0.127 0.000 0.982 116 Q CA 1.994 57.861 55.803 0.106 0.000 0.850 116 Q CB 0.044 28.784 28.738 0.002 0.000 0.901 116 Q HN 0.413 nan 8.270 nan 0.000 0.422 117 D N -0.233 120.211 120.400 0.073 0.000 2.149 117 D HA -0.165 4.785 4.640 0.516 0.000 0.198 117 D C 1.869 178.202 176.300 0.055 0.000 0.990 117 D CA 1.077 55.108 54.000 0.051 0.000 0.839 117 D CB -0.449 40.366 40.800 0.025 0.000 0.948 117 D HN 0.340 nan 8.370 nan 0.000 0.460 118 c N 0.012 118.642 118.600 0.049 0.000 2.440 118 c HA -0.135 4.745 4.570 0.516 0.000 0.278 118 c C 2.486 176.553 174.090 -0.039 0.000 1.295 118 c CA 0.086 56.408 56.329 -0.013 0.000 1.738 118 c CB -1.175 41.300 42.510 -0.058 0.000 1.987 118 c HN 0.369 nan 8.230 nan 0.000 0.492 119 Y N 0.335 120.639 120.300 0.006 0.000 2.163 119 Y HA -0.166 4.641 4.550 0.428 0.000 0.288 119 Y C 2.544 178.442 175.900 -0.003 0.000 1.136 119 Y CA 1.703 59.799 58.100 -0.006 0.000 1.147 119 Y CB -0.702 37.733 38.460 -0.043 0.000 0.987 119 Y HN 0.088 nan 8.280 nan 0.000 0.509 120 V N 0.009 120.016 119.914 0.156 0.000 2.270 120 V HA -0.256 4.174 4.120 0.516 0.000 0.245 120 V C 1.894 178.019 176.094 0.052 0.000 1.043 120 V CA 2.113 64.462 62.300 0.083 0.000 1.014 120 V CB -0.563 31.292 31.823 0.053 0.000 0.645 120 V HN 0.392 nan 8.190 nan 0.000 0.447 121 E N 0.245 120.468 120.200 0.039 0.000 2.204 121 E HA -0.125 4.535 4.350 0.516 0.000 0.194 121 E C 1.574 178.185 176.600 0.018 0.000 0.989 121 E CA 0.794 57.207 56.400 0.022 0.000 0.824 121 E CB -0.128 29.580 29.700 0.014 0.000 0.756 121 E HN 0.573 nan 8.360 nan 0.000 0.477 122 N N -0.336 118.376 118.700 0.019 0.000 2.336 122 N HA 0.005 5.055 4.740 0.516 0.000 0.189 122 N C 0.873 176.399 175.510 0.026 0.000 1.113 122 N CA 0.797 53.855 53.050 0.014 0.000 0.858 122 N CB 1.379 39.863 38.487 -0.004 0.000 0.970 122 N HN 0.251 nan 8.380 nan 0.000 0.471 123 G N 1.027 109.849 108.800 0.038 0.000 2.157 123 G HA2 -0.248 4.022 3.960 0.516 0.000 0.248 123 G HA3 -0.248 4.022 3.960 0.516 0.000 0.248 123 G C 0.735 175.670 174.900 0.059 0.000 0.979 123 G CA 0.040 45.165 45.100 0.041 0.000 0.650 123 G HN 0.346 nan 8.290 nan 0.000 0.529 124 L N 0.747 122.019 121.223 0.082 0.000 2.599 124 L HA 0.157 4.807 4.340 0.516 0.000 0.230 124 L C 2.504 179.467 176.870 0.155 0.000 1.141 124 L CA -0.268 54.644 54.840 0.119 0.000 0.877 124 L CB -0.438 41.695 42.059 0.123 0.000 1.009 124 L HN 0.181 nan 8.230 nan 0.000 0.447 125 I N -0.448 120.191 120.570 0.116 0.000 2.286 125 I HA -0.195 4.285 4.170 0.516 0.000 0.248 125 I C 1.760 177.910 176.117 0.055 0.000 1.115 125 I CA 1.293 62.636 61.300 0.072 0.000 1.392 125 I CB -1.004 37.019 38.000 0.037 0.000 1.065 125 I HN 0.126 nan 8.210 nan 0.000 0.418 126 S N 1.333 117.063 115.700 0.051 0.000 2.573 126 S HA 0.275 5.055 4.470 0.516 0.000 0.244 126 S C 0.535 175.163 174.600 0.046 0.000 0.984 126 S CA -0.366 57.856 58.200 0.038 0.000 1.001 126 S CB 0.087 63.303 63.200 0.027 0.000 0.788 126 S HN 0.298 nan 8.310 nan 0.000 0.456 127 R N 0.610 121.149 120.500 0.065 0.000 2.778 127 R HA 0.490 5.140 4.340 0.516 0.000 0.277 127 R C -0.886 175.463 176.300 0.081 0.000 0.977 127 R CA -0.764 55.376 56.100 0.067 0.000 0.950 127 R CB 1.490 31.832 30.300 0.070 0.000 1.165 127 R HN 0.008 nan 8.270 nan 0.000 0.474 128 V N 4.178 124.135 119.914 0.071 0.000 2.439 128 V HA 0.048 4.478 4.120 0.516 0.000 0.271 128 V C 0.238 176.391 176.094 0.099 0.000 1.040 128 V CA 0.499 62.845 62.300 0.077 0.000 1.002 128 V CB 0.607 32.465 31.823 0.058 0.000 1.000 128 V HN 0.638 nan 8.190 nan 0.000 0.477 129 L N 3.451 124.752 121.223 0.129 0.000 2.624 129 L HA 0.419 5.069 4.340 0.516 0.000 0.165 129 L C 1.067 178.057 176.870 0.201 0.000 1.554 129 L CA 0.737 55.672 54.840 0.159 0.000 1.041 129 L CB 0.061 42.232 42.059 0.187 0.000 1.806 129 L HN 0.419 nan 8.230 nan 0.000 0.491 130 D N 0.044 120.608 120.400 0.274 0.000 2.348 130 D HA 0.186 5.136 4.640 0.516 0.000 0.211 130 D C 1.664 178.248 176.300 0.473 0.000 0.998 130 D CA 1.000 55.218 54.000 0.363 0.000 0.873 130 D CB 0.356 41.421 40.800 0.441 0.000 0.925 130 D HN 0.602 nan 8.370 nan 0.000 0.524 131 G N 1.084 110.127 108.800 0.406 0.000 2.433 131 G HA2 -0.201 4.069 3.960 0.516 0.000 0.216 131 G HA3 -0.201 4.069 3.960 0.516 0.000 0.216 131 G C 1.598 176.636 174.900 0.230 0.000 1.186 131 G CA 0.139 45.453 45.100 0.357 0.000 0.779 131 G HN 0.256 nan 8.290 nan 0.000 0.543 132 L N 0.270 121.589 121.223 0.159 0.000 2.005 132 L HA -0.063 4.587 4.340 0.516 0.000 0.207 132 L C 3.029 179.962 176.870 0.105 0.000 1.072 132 L CA 1.035 55.939 54.840 0.107 0.000 0.744 132 L CB -0.274 41.837 42.059 0.088 0.000 0.895 132 L HN 0.140 nan 8.230 nan 0.000 0.433 133 V N -0.218 119.767 119.914 0.118 0.000 2.295 133 V HA -0.349 4.081 4.120 0.516 0.000 0.246 133 V C 2.422 178.523 176.094 0.010 0.000 1.049 133 V CA 2.167 64.506 62.300 0.064 0.000 1.024 133 V CB -0.445 31.422 31.823 0.074 0.000 0.648 133 V HN 0.508 nan 8.190 nan 0.000 0.447 134 M N 0.123 119.776 119.600 0.088 0.000 2.175 134 M HA -0.123 4.667 4.480 0.516 0.000 0.264 134 M C 2.053 178.405 176.300 0.086 0.000 1.063 134 M CA 2.011 57.328 55.300 0.029 0.000 1.119 134 M CB -0.854 31.723 32.600 -0.039 0.000 1.377 134 M HN 0.341 nan 8.290 nan 0.000 0.415 135 T N -0.624 114.014 114.554 0.140 0.000 2.746 135 T HA -0.147 4.513 4.350 0.516 0.000 0.267 135 T C 1.802 176.510 174.700 0.014 0.000 1.039 135 T CA 2.064 64.202 62.100 0.064 0.000 1.142 135 T CB -0.685 68.212 68.868 0.048 0.000 0.866 135 T HN 0.659 nan 8.240 nan 0.000 0.444 136 T N 1.162 115.724 114.554 0.013 0.000 2.904 136 T HA 0.034 4.694 4.350 0.516 0.000 0.267 136 T C 1.993 176.672 174.700 -0.034 0.000 1.059 136 T CA 0.637 62.745 62.100 0.014 0.000 1.137 136 T CB -0.538 68.369 68.868 0.065 0.000 0.879 136 T HN 0.377 nan 8.240 nan 0.000 0.467 137 I N 1.228 121.673 120.570 -0.209 0.000 2.179 137 I HA -0.117 4.363 4.170 0.516 0.000 0.242 137 I C 2.905 178.951 176.117 -0.118 0.000 1.088 137 I CA 1.345 62.424 61.300 -0.368 0.000 1.357 137 I CB -0.460 37.169 38.000 -0.618 0.000 1.051 137 I HN 0.249 nan 8.210 nan 0.000 0.409 138 S N 0.384 116.045 115.700 -0.066 0.000 2.419 138 S HA -0.122 4.658 4.470 0.516 0.000 0.233 138 S C 1.862 176.451 174.600 -0.018 0.000 1.016 138 S CA 1.536 59.729 58.200 -0.012 0.000 0.974 138 S CB -0.281 62.916 63.200 -0.005 0.000 0.786 138 S HN 0.609 nan 8.310 nan 0.000 0.492 139 S N 1.320 117.011 115.700 -0.016 0.000 2.597 139 S HA 0.192 4.972 4.470 0.516 0.000 0.224 139 S C 0.666 175.277 174.600 0.019 0.000 0.955 139 S CA -0.337 57.860 58.200 -0.004 0.000 0.933 139 S CB -0.296 62.899 63.200 -0.009 0.000 0.788 139 S HN 0.411 nan 8.310 nan 0.000 0.488 140 S N 1.279 117.002 115.700 0.038 0.000 2.593 140 S HA 0.341 5.121 4.470 0.516 0.000 0.269 140 S C 0.881 175.510 174.600 0.047 0.000 1.334 140 S CA -0.742 57.502 58.200 0.073 0.000 1.015 140 S CB 0.761 64.052 63.200 0.152 0.000 0.912 140 S HN 0.339 nan 8.310 nan 0.000 0.541 141 K N 0.498 120.924 120.400 0.044 0.000 2.147 141 K HA -0.119 4.511 4.320 0.516 0.000 0.205 141 K C 1.287 177.902 176.600 0.025 0.000 1.049 141 K CA 1.522 57.825 56.287 0.026 0.000 0.936 141 K CB -0.304 32.208 32.500 0.019 0.000 0.722 141 K HN 0.619 nan 8.250 nan 0.000 0.446 142 D N 0.522 120.945 120.400 0.038 0.000 2.149 142 D HA -0.155 4.795 4.640 0.516 0.000 0.198 142 D C 1.780 178.092 176.300 0.020 0.000 0.990 142 D CA 1.079 55.098 54.000 0.032 0.000 0.839 142 D CB -0.187 40.645 40.800 0.054 0.000 0.948 142 D HN 0.240 nan 8.370 nan 0.000 0.460 143 c N 0.238 118.852 118.600 0.022 0.000 2.563 143 c HA 0.123 5.003 4.570 0.516 0.000 0.268 143 c C 1.772 175.866 174.090 0.005 0.000 1.365 143 c CA 0.200 56.533 56.329 0.007 0.000 1.754 143 c CB -0.770 41.743 42.510 0.005 0.000 1.932 143 c HN 0.489 nan 8.230 nan 0.000 0.536 144 M N -1.341 118.265 119.600 0.009 0.000 2.907 144 M HA -0.158 4.631 4.480 0.516 0.000 0.186 144 M C 0.538 176.841 176.300 0.004 0.000 0.631 144 M CA 0.922 56.226 55.300 0.007 0.000 0.700 144 M CB -2.728 29.874 32.600 0.004 0.000 2.523 144 M HN 0.391 nan 8.290 nan 0.000 0.323 145 G N 0.000 108.801 108.800 0.001 0.000 5.446 145 G HA2 0.000 4.270 3.960 0.516 0.000 0.244 145 G HA3 0.000 4.270 3.960 0.516 0.000 0.244 145 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 145 G HN 0.000 nan 8.290 nan 0.000 0.925