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 3b87_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTMEQFLTSL DMIRSGcAPK FKLKTEDLDR LRVGDFNFPP SQDLMcYTKc DATA SEQUENCE VSLMAGAVNK KGEFNAPKAL AQLPHLVPPE MMEMSRKSVE AcRDTHKQFK DATA SEQUENCE EScERVYQTA KcFSENADGQ FMWP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.322 176.300 0.037 0.000 1.140 1 M CA 0.000 55.329 55.300 0.048 0.000 0.988 1 M CB 0.000 32.648 32.600 0.081 0.000 1.302 2 T N -1.257 113.325 114.554 0.047 0.000 2.874 2 T HA 0.456 4.822 4.350 0.026 0.000 0.281 2 T C 0.689 175.433 174.700 0.073 0.000 0.994 2 T CA -0.439 61.686 62.100 0.042 0.000 1.015 2 T CB 1.176 70.065 68.868 0.035 0.000 1.028 2 T HN 0.789 nan 8.240 nan 0.000 0.523 3 M N 0.349 119.984 119.600 0.059 0.000 2.108 3 M HA -0.031 4.465 4.480 0.026 0.000 0.261 3 M C 2.296 178.674 176.300 0.130 0.000 1.066 3 M CA 1.811 57.168 55.300 0.096 0.000 1.107 3 M CB -0.883 31.751 32.600 0.057 0.000 1.356 3 M HN 0.957 nan 8.290 nan 0.000 0.406 4 E N -0.799 119.448 120.200 0.078 0.000 2.077 4 E HA -0.263 4.103 4.350 0.026 0.000 0.193 4 E C 1.956 178.588 176.600 0.053 0.000 0.989 4 E CA 1.621 58.055 56.400 0.056 0.000 0.800 4 E CB -0.070 29.651 29.700 0.034 0.000 0.746 4 E HN 0.656 nan 8.360 nan 0.000 0.452 5 Q N -0.625 119.214 119.800 0.066 0.000 2.119 5 Q HA -0.154 4.202 4.340 0.026 0.000 0.201 5 Q C 1.958 177.999 176.000 0.068 0.000 0.972 5 Q CA 1.335 57.171 55.803 0.055 0.000 0.847 5 Q CB -0.193 28.581 28.738 0.059 0.000 0.903 5 Q HN 0.329 nan 8.270 nan 0.000 0.433 6 F N 1.169 121.106 119.950 -0.023 0.000 2.075 6 F HA -0.178 4.363 4.527 0.023 0.000 0.297 6 F C 1.721 177.497 175.800 -0.041 0.000 1.113 6 F CA 1.254 59.231 58.000 -0.037 0.000 1.218 6 F CB -0.187 38.788 39.000 -0.041 0.000 0.984 6 F HN -0.047 nan 8.300 nan 0.000 0.472 7 L N -0.394 120.773 121.223 -0.094 0.000 2.042 7 L HA -0.258 4.098 4.340 0.026 0.000 0.210 7 L C 2.331 179.083 176.870 -0.198 0.000 1.076 7 L CA 1.896 56.628 54.840 -0.179 0.000 0.749 7 L CB -1.223 40.830 42.059 -0.011 0.000 0.893 7 L HN 0.188 nan 8.230 nan 0.000 0.432 8 T N -0.867 113.615 114.554 -0.120 0.000 2.777 8 T HA -0.167 4.199 4.350 0.026 0.000 0.266 8 T C 2.114 176.732 174.700 -0.137 0.000 1.040 8 T CA 1.551 63.593 62.100 -0.097 0.000 1.141 8 T CB -0.226 68.614 68.868 -0.047 0.000 0.868 8 T HN 0.556 nan 8.240 nan 0.000 0.444 9 S N 2.014 117.603 115.700 -0.185 0.000 2.400 9 S HA -0.060 4.426 4.470 0.026 0.000 0.232 9 S C 2.084 176.532 174.600 -0.253 0.000 1.025 9 S CA 0.835 58.918 58.200 -0.194 0.000 0.993 9 S CB -0.896 62.197 63.200 -0.179 0.000 0.808 9 S HN 0.480 nan 8.310 nan 0.000 0.478 10 L N 1.190 122.188 121.223 -0.376 0.000 2.012 10 L HA -0.130 4.226 4.340 0.026 0.000 0.210 10 L C 2.543 179.318 176.870 -0.159 0.000 1.073 10 L CA 1.777 56.423 54.840 -0.324 0.000 0.748 10 L CB -0.828 41.011 42.059 -0.367 0.000 0.891 10 L HN 0.263 nan 8.230 nan 0.000 0.431 11 D N -0.335 119.992 120.400 -0.122 0.000 2.144 11 D HA -0.134 4.521 4.640 0.026 0.000 0.200 11 D C 2.396 178.675 176.300 -0.036 0.000 0.978 11 D CA 1.132 55.099 54.000 -0.057 0.000 0.833 11 D CB -0.056 40.715 40.800 -0.049 0.000 0.961 11 D HN 0.266 nan 8.370 nan 0.000 0.470 12 M N -0.202 119.365 119.600 -0.055 0.000 2.117 12 M HA -0.114 4.382 4.480 0.026 0.000 0.262 12 M C 2.158 178.444 176.300 -0.023 0.000 1.065 12 M CA 1.077 56.356 55.300 -0.034 0.000 1.114 12 M CB -0.209 32.365 32.600 -0.043 0.000 1.361 12 M HN 0.016 nan 8.290 nan 0.000 0.408 13 I N -0.469 120.070 120.570 -0.052 0.000 2.202 13 I HA -0.266 3.920 4.170 0.026 0.000 0.242 13 I C 2.727 178.862 176.117 0.029 0.000 1.091 13 I CA 1.177 62.449 61.300 -0.046 0.000 1.368 13 I CB -0.471 37.451 38.000 -0.131 0.000 1.058 13 I HN 0.266 nan 8.210 nan 0.000 0.410 14 R N 0.463 121.008 120.500 0.074 0.000 2.081 14 R HA -0.203 4.153 4.340 0.026 0.000 0.235 14 R C 2.470 178.874 176.300 0.174 0.000 1.131 14 R CA 1.886 58.117 56.100 0.219 0.000 0.960 14 R CB -0.324 30.086 30.300 0.183 0.000 0.856 14 R HN 0.241 nan 8.270 nan 0.000 0.436 15 S N -0.757 114.996 115.700 0.087 0.000 2.387 15 S HA -0.112 4.374 4.470 0.026 0.000 0.230 15 S C 1.799 176.445 174.600 0.077 0.000 1.035 15 S CA 1.586 59.826 58.200 0.066 0.000 1.014 15 S CB -0.342 62.877 63.200 0.031 0.000 0.836 15 S HN 0.651 nan 8.310 nan 0.000 0.466 16 G N -1.063 107.783 108.800 0.076 0.000 2.494 16 G HA2 -0.082 3.894 3.960 0.026 0.000 0.216 16 G HA3 -0.082 3.894 3.960 0.026 0.000 0.216 16 G C 1.519 176.488 174.900 0.114 0.000 1.140 16 G CA 0.860 46.003 45.100 0.071 0.000 0.801 16 G HN 0.611 nan 8.290 nan 0.000 0.536 17 c N 0.109 118.824 118.600 0.192 0.000 2.513 17 c HA 0.468 5.054 4.570 0.026 0.000 0.292 17 c C 3.394 177.792 174.090 0.513 0.000 1.359 17 c CA 0.486 57.005 56.329 0.317 0.000 1.778 17 c CB -0.335 42.310 42.510 0.225 0.000 2.180 17 c HN 0.523 nan 8.230 nan 0.000 0.509 18 A N 2.106 125.223 122.820 0.495 0.000 1.892 18 A HA -0.141 4.195 4.320 0.026 0.000 0.218 18 A C -0.006 177.727 177.584 0.249 0.000 1.188 18 A CA 2.038 54.303 52.037 0.379 0.000 0.631 18 A CB -1.997 17.098 19.000 0.158 0.000 0.822 18 A HN 0.442 nan 8.150 nan 0.000 0.447 19 P HA -0.181 nan 4.420 nan 0.000 0.219 19 P C 0.873 178.150 177.300 -0.038 0.000 1.144 19 P CA 1.506 64.633 63.100 0.045 0.000 0.806 19 P CB -0.094 31.622 31.700 0.026 0.000 0.771 20 K N -2.310 118.008 120.400 -0.137 0.000 2.432 20 K HA 0.064 4.399 4.320 0.026 0.000 0.196 20 K C 0.266 176.419 176.600 -0.746 0.000 1.038 20 K CA 0.499 56.477 56.287 -0.515 0.000 0.986 20 K CB -0.024 31.988 32.500 -0.815 0.000 0.782 20 K HN 0.226 nan 8.250 nan 0.000 0.485 21 F N 0.319 120.314 119.950 0.075 0.000 2.620 21 F HA 0.333 4.877 4.527 0.029 0.000 0.320 21 F C -0.094 175.721 175.800 0.025 0.000 1.069 21 F CA -1.320 56.716 58.000 0.060 0.000 0.953 21 F CB 1.260 40.319 39.000 0.097 0.000 1.322 21 F HN -0.419 nan 8.300 nan 0.000 0.479 22 K N 2.763 123.288 120.400 0.209 0.000 2.263 22 K HA 0.627 4.963 4.320 0.026 0.000 0.282 22 K C -1.632 175.017 176.600 0.081 0.000 1.089 22 K CA -0.073 56.276 56.287 0.103 0.000 0.907 22 K CB 0.200 32.740 32.500 0.066 0.000 1.148 22 K HN 0.600 nan 8.250 nan 0.000 0.470 23 L N 3.565 124.812 121.223 0.040 0.000 2.371 23 L HA 0.492 4.848 4.340 0.026 0.000 0.262 23 L C -0.610 176.236 176.870 -0.040 0.000 1.006 23 L CA -1.169 53.658 54.840 -0.021 0.000 0.818 23 L CB 2.268 44.276 42.059 -0.085 0.000 1.354 23 L HN 0.434 nan 8.230 nan 0.000 0.415 24 K N 0.288 120.653 120.400 -0.058 0.000 2.156 24 K HA 0.333 4.669 4.320 0.026 0.000 0.271 24 K C 0.556 177.102 176.600 -0.089 0.000 0.995 24 K CA -0.561 55.687 56.287 -0.065 0.000 0.890 24 K CB 1.852 34.313 32.500 -0.065 0.000 1.073 24 K HN 0.519 nan 8.250 nan 0.000 0.454 25 T N 1.949 116.457 114.554 -0.077 0.000 2.653 25 T HA -0.206 4.160 4.350 0.026 0.000 0.268 25 T C 1.595 176.234 174.700 -0.101 0.000 1.035 25 T CA 1.878 63.931 62.100 -0.079 0.000 1.154 25 T CB -0.111 68.721 68.868 -0.060 0.000 0.862 25 T HN 0.732 nan 8.240 nan 0.000 0.441 26 E N 1.319 121.448 120.200 -0.119 0.000 2.268 26 E HA -0.161 4.205 4.350 0.026 0.000 0.195 26 E C 1.181 177.625 176.600 -0.261 0.000 0.995 26 E CA 1.187 57.487 56.400 -0.166 0.000 0.836 26 E CB -0.300 29.302 29.700 -0.164 0.000 0.763 26 E HN 0.458 nan 8.360 nan 0.000 0.491 27 D N 1.407 121.671 120.400 -0.227 0.000 2.149 27 D HA 0.019 4.674 4.640 0.026 0.000 0.206 27 D C 2.342 178.591 176.300 -0.085 0.000 0.967 27 D CA 0.618 54.484 54.000 -0.223 0.000 0.848 27 D CB -0.363 40.435 40.800 -0.004 0.000 0.998 27 D HN 0.169 nan 8.370 nan 0.000 0.474 28 L N 0.961 122.120 121.223 -0.107 0.000 2.079 28 L HA -0.181 4.175 4.340 0.026 0.000 0.210 28 L C 1.802 178.655 176.870 -0.029 0.000 1.081 28 L CA 1.113 55.897 54.840 -0.094 0.000 0.752 28 L CB -0.300 41.663 42.059 -0.159 0.000 0.896 28 L HN -0.065 nan 8.230 nan 0.000 0.433 29 D N -0.266 120.098 120.400 -0.060 0.000 2.149 29 D HA -0.109 4.547 4.640 0.026 0.000 0.201 29 D C 2.358 178.644 176.300 -0.023 0.000 0.972 29 D CA 0.888 54.867 54.000 -0.035 0.000 0.835 29 D CB -0.067 40.700 40.800 -0.054 0.000 0.966 29 D HN 0.233 nan 8.370 nan 0.000 0.476 30 R N 0.186 120.639 120.500 -0.078 0.000 2.081 30 R HA -0.006 4.350 4.340 0.026 0.000 0.235 30 R C 2.466 178.800 176.300 0.057 0.000 1.131 30 R CA 0.597 56.677 56.100 -0.034 0.000 0.960 30 R CB -0.274 29.906 30.300 -0.201 0.000 0.856 30 R HN 0.223 nan 8.270 nan 0.000 0.436 31 L N 0.178 121.409 121.223 0.013 0.000 2.046 31 L HA -0.174 4.182 4.340 0.026 0.000 0.208 31 L C 2.628 179.605 176.870 0.179 0.000 1.077 31 L CA 1.199 55.975 54.840 -0.107 0.000 0.747 31 L CB -0.489 41.474 42.059 -0.160 0.000 0.896 31 L HN 0.114 nan 8.230 nan 0.000 0.432 32 R N 1.123 121.724 120.500 0.170 0.000 2.119 32 R HA -0.177 4.179 4.340 0.026 0.000 0.246 32 R C 1.827 178.214 176.300 0.145 0.000 1.146 32 R CA 2.206 58.402 56.100 0.160 0.000 0.962 32 R CB -0.826 29.524 30.300 0.085 0.000 0.863 32 R HN 0.401 nan 8.270 nan 0.000 0.442 33 V N -2.888 117.112 119.914 0.143 0.000 3.596 33 V HA 0.438 4.574 4.120 0.026 0.000 0.289 33 V C 1.036 177.274 176.094 0.240 0.000 1.336 33 V CA 0.593 62.983 62.300 0.150 0.000 1.137 33 V CB -0.076 31.810 31.823 0.104 0.000 0.966 33 V HN 0.472 nan 8.190 nan 0.000 0.428 34 G N 0.270 109.287 108.800 0.362 0.000 2.157 34 G HA2 -0.210 3.766 3.960 0.026 0.000 0.248 34 G HA3 -0.210 3.766 3.960 0.026 0.000 0.248 34 G C -0.253 174.959 174.900 0.519 0.000 0.979 34 G CA 0.178 45.633 45.100 0.592 0.000 0.650 34 G HN 0.578 nan 8.290 nan 0.000 0.529 35 D N 0.314 120.924 120.400 0.350 0.000 2.453 35 D HA 0.411 5.067 4.640 0.026 0.000 0.223 35 D C 0.372 176.868 176.300 0.326 0.000 1.183 35 D CA -0.260 53.923 54.000 0.305 0.000 0.933 35 D CB -0.091 40.832 40.800 0.205 0.000 1.038 35 D HN 0.156 nan 8.370 nan 0.000 0.513 36 F N 0.973 120.998 119.950 0.125 0.000 2.713 36 F HA 0.078 4.615 4.527 0.017 0.000 0.294 36 F C 1.509 177.274 175.800 -0.059 0.000 1.152 36 F CA -0.404 57.573 58.000 -0.038 0.000 1.385 36 F CB -0.383 38.490 39.000 -0.212 0.000 0.981 36 F HN 0.260 nan 8.300 nan 0.000 0.514 37 N N 0.525 119.369 118.700 0.239 0.000 2.455 37 N HA 0.166 4.922 4.740 0.026 0.000 0.258 37 N C -0.502 175.156 175.510 0.248 0.000 1.158 37 N CA -0.093 53.070 53.050 0.189 0.000 0.893 37 N CB -0.065 38.524 38.487 0.170 0.000 1.173 37 N HN 0.225 nan 8.380 nan 0.000 0.503 38 F N -2.392 117.589 119.950 0.052 0.000 2.668 38 F HA 0.666 5.204 4.527 0.018 0.000 0.309 38 F C -3.109 172.692 175.800 0.002 0.000 1.117 38 F CA -2.729 55.279 58.000 0.013 0.000 0.951 38 F CB 0.323 39.313 39.000 -0.017 0.000 1.323 38 F HN -0.225 nan 8.300 nan 0.000 0.451 39 P HA 0.270 nan 4.420 nan 0.000 0.271 39 P C -2.596 174.589 177.300 -0.191 0.000 1.233 39 P CA -0.684 62.358 63.100 -0.096 0.000 0.764 39 P CB 0.270 31.971 31.700 0.001 0.000 0.825 40 P HA 0.110 nan 4.420 nan 0.000 0.282 40 P C -0.230 176.903 177.300 -0.278 0.000 1.249 40 P CA -0.358 62.462 63.100 -0.467 0.000 0.806 40 P CB 0.919 32.032 31.700 -0.978 0.000 0.984 41 S N 1.110 116.705 115.700 -0.174 0.000 2.624 41 S HA 0.037 4.523 4.470 0.026 0.000 0.263 41 S C 1.389 175.890 174.600 -0.164 0.000 1.287 41 S CA -0.141 57.986 58.200 -0.123 0.000 0.990 41 S CB 0.682 63.846 63.200 -0.061 0.000 0.950 41 S HN 0.429 nan 8.310 nan 0.000 0.561 42 Q N 0.758 120.495 119.800 -0.104 0.000 2.084 42 Q HA -0.127 4.228 4.340 0.026 0.000 0.202 42 Q C 1.294 177.250 176.000 -0.074 0.000 0.978 42 Q CA 2.395 58.145 55.803 -0.087 0.000 0.844 42 Q CB -0.855 27.865 28.738 -0.030 0.000 0.898 42 Q HN 0.900 nan 8.270 nan 0.000 0.426 43 D N -0.622 119.762 120.400 -0.027 0.000 2.116 43 D HA -0.187 4.468 4.640 0.026 0.000 0.193 43 D C 1.602 177.781 176.300 -0.202 0.000 0.998 43 D CA 1.314 55.312 54.000 -0.004 0.000 0.836 43 D CB -0.165 40.698 40.800 0.106 0.000 0.951 43 D HN 0.238 nan 8.370 nan 0.000 0.449 44 L N -0.052 121.076 121.223 -0.159 0.000 2.093 44 L HA -0.084 4.272 4.340 0.026 0.000 0.208 44 L C 1.976 178.761 176.870 -0.141 0.000 1.085 44 L CA 1.464 56.212 54.840 -0.154 0.000 0.755 44 L CB -0.247 41.727 42.059 -0.142 0.000 0.904 44 L HN 0.105 nan 8.230 nan 0.000 0.435 45 M N -2.020 117.442 119.600 -0.230 0.000 2.117 45 M HA -0.256 4.240 4.480 0.026 0.000 0.262 45 M C 2.341 178.578 176.300 -0.105 0.000 1.065 45 M CA 1.779 56.975 55.300 -0.173 0.000 1.114 45 M CB -0.731 31.717 32.600 -0.253 0.000 1.361 45 M HN 0.372 nan 8.290 nan 0.000 0.408 46 c N -0.783 117.707 118.600 -0.182 0.000 2.432 46 c HA -0.156 4.430 4.570 0.026 0.000 0.280 46 c C 2.624 176.431 174.090 -0.470 0.000 1.353 46 c CA 0.244 56.454 56.329 -0.197 0.000 1.766 46 c CB -1.320 41.173 42.510 -0.028 0.000 1.924 46 c HN 0.549 nan 8.230 nan 0.000 0.509 47 Y N 3.002 122.739 120.300 -0.938 0.000 2.128 47 Y HA -0.270 4.295 4.550 0.024 0.000 0.284 47 Y C 2.756 178.623 175.900 -0.054 0.000 1.154 47 Y CA 2.467 60.141 58.100 -0.710 0.000 1.149 47 Y CB -0.722 37.441 38.460 -0.495 0.000 0.976 47 Y HN 0.434 nan 8.280 nan 0.000 0.505 48 T N -1.611 112.945 114.554 0.003 0.000 2.833 48 T HA -0.232 4.134 4.350 0.026 0.000 0.269 48 T C 1.963 176.779 174.700 0.194 0.000 1.054 48 T CA 1.655 63.857 62.100 0.169 0.000 1.135 48 T CB -0.518 68.352 68.868 0.003 0.000 0.869 48 T HN 0.440 nan 8.240 nan 0.000 0.466 49 K N 0.085 120.531 120.400 0.077 0.000 2.026 49 K HA -0.127 4.209 4.320 0.026 0.000 0.208 49 K C 2.705 179.371 176.600 0.111 0.000 1.048 49 K CA 1.466 57.816 56.287 0.104 0.000 0.929 49 K CB -0.830 31.720 32.500 0.083 0.000 0.713 49 K HN 0.471 nan 8.250 nan 0.000 0.439 50 c N 0.579 119.233 118.600 0.091 0.000 2.398 50 c HA -0.118 4.468 4.570 0.026 0.000 0.276 50 c C 2.533 176.643 174.090 0.033 0.000 1.222 50 c CA 1.154 57.553 56.329 0.118 0.000 1.746 50 c CB -0.778 41.878 42.510 0.243 0.000 2.039 50 c HN 0.410 nan 8.230 nan 0.000 0.470 51 V N 0.647 120.532 119.914 -0.048 0.000 2.358 51 V HA -0.148 3.988 4.120 0.026 0.000 0.246 51 V C 2.660 178.754 176.094 0.000 0.000 1.047 51 V CA 2.525 64.767 62.300 -0.097 0.000 1.035 51 V CB -0.730 30.959 31.823 -0.223 0.000 0.658 51 V HN 0.636 nan 8.190 nan 0.000 0.452 52 S N -0.206 115.589 115.700 0.157 0.000 2.406 52 S HA -0.018 4.468 4.470 0.026 0.000 0.228 52 S C 1.905 176.588 174.600 0.139 0.000 1.020 52 S CA 1.039 59.365 58.200 0.209 0.000 0.965 52 S CB -0.274 63.130 63.200 0.341 0.000 0.798 52 S HN 0.431 nan 8.310 nan 0.000 0.488 53 L N 0.982 122.271 121.223 0.111 0.000 2.042 53 L HA -0.135 4.221 4.340 0.026 0.000 0.210 53 L C 2.555 179.459 176.870 0.057 0.000 1.076 53 L CA 1.326 56.215 54.840 0.082 0.000 0.749 53 L CB -0.386 41.721 42.059 0.081 0.000 0.893 53 L HN 0.366 nan 8.230 nan 0.000 0.432 54 M N -0.794 118.830 119.600 0.040 0.000 2.159 54 M HA -0.194 4.302 4.480 0.026 0.000 0.263 54 M C 2.120 178.432 176.300 0.020 0.000 1.063 54 M CA 1.901 57.213 55.300 0.020 0.000 1.110 54 M CB -0.054 32.541 32.600 -0.009 0.000 1.374 54 M HN 0.274 nan 8.290 nan 0.000 0.411 55 A N -0.547 122.284 122.820 0.018 0.000 2.119 55 A HA 0.251 4.586 4.320 0.026 0.000 0.216 55 A C 1.599 179.206 177.584 0.037 0.000 1.152 55 A CA 0.898 52.945 52.037 0.016 0.000 0.708 55 A CB -0.898 18.112 19.000 0.018 0.000 0.805 55 A HN 0.768 nan 8.150 nan 0.000 0.460 56 G N -2.102 106.727 108.800 0.049 0.000 2.147 56 G HA2 -0.041 3.935 3.960 0.026 0.000 0.244 56 G HA3 -0.041 3.935 3.960 0.026 0.000 0.244 56 G C 0.848 175.765 174.900 0.027 0.000 1.005 56 G CA 0.735 45.859 45.100 0.040 0.000 0.713 56 G HN 1.427 nan 8.290 nan 0.000 0.515 57 A N -1.363 121.498 122.820 0.069 0.000 2.169 57 A HA 0.663 4.999 4.320 0.026 0.000 0.210 57 A C 1.252 178.870 177.584 0.057 0.000 1.168 57 A CA 1.742 53.819 52.037 0.067 0.000 0.813 57 A CB 0.246 19.409 19.000 0.271 0.000 0.861 57 A HN 1.920 nan 8.150 nan 0.000 0.481 58 V N -1.556 118.417 119.914 0.098 0.000 3.040 58 V HA 0.652 4.787 4.120 0.026 0.000 0.312 58 V C -0.848 175.270 176.094 0.040 0.000 1.115 58 V CA -0.963 61.386 62.300 0.081 0.000 0.998 58 V CB 1.571 33.484 31.823 0.149 0.000 1.042 58 V HN 0.425 nan 8.190 nan 0.000 0.433 59 N N 1.493 120.204 118.700 0.019 0.000 2.476 59 N HA 0.485 5.241 4.740 0.026 0.000 0.287 59 N C 0.928 176.464 175.510 0.043 0.000 1.262 59 N CA -0.035 53.030 53.050 0.024 0.000 0.980 59 N CB 0.654 39.147 38.487 0.010 0.000 1.163 59 N HN 0.973 nan 8.380 nan 0.000 0.592 60 K N -0.528 119.898 120.400 0.043 0.000 2.280 60 K HA -0.078 4.258 4.320 0.026 0.000 0.202 60 K C 1.287 177.921 176.600 0.056 0.000 1.047 60 K CA 1.300 57.618 56.287 0.052 0.000 0.942 60 K CB -0.803 31.724 32.500 0.046 0.000 0.739 60 K HN 0.496 nan 8.250 nan 0.000 0.457 61 K N -1.171 119.260 120.400 0.051 0.000 2.444 61 K HA 0.143 4.479 4.320 0.026 0.000 0.193 61 K C 1.258 177.900 176.600 0.071 0.000 1.024 61 K CA 0.487 56.810 56.287 0.060 0.000 1.077 61 K CB 0.032 32.567 32.500 0.057 0.000 0.833 61 K HN 0.645 nan 8.250 nan 0.000 0.517 62 G N 1.847 110.685 108.800 0.064 0.000 2.143 62 G HA2 -0.289 3.687 3.960 0.026 0.000 0.248 62 G HA3 -0.289 3.687 3.960 0.026 0.000 0.248 62 G C -0.469 174.457 174.900 0.045 0.000 0.991 62 G CA 0.009 45.152 45.100 0.072 0.000 0.689 62 G HN 0.418 nan 8.290 nan 0.000 0.522 63 E N -0.161 120.025 120.200 -0.022 0.000 2.217 63 E HA 0.411 4.777 4.350 0.026 0.000 0.279 63 E C -0.042 176.369 176.600 -0.315 0.000 1.068 63 E CA -0.751 55.490 56.400 -0.265 0.000 0.882 63 E CB 0.638 30.262 29.700 -0.127 0.000 1.039 63 E HN 0.277 nan 8.360 nan 0.000 0.418 64 F N 3.998 123.506 119.950 -0.737 0.000 2.456 64 F HA 0.153 4.698 4.527 0.031 0.000 0.358 64 F C 0.137 175.813 175.800 -0.206 0.000 1.095 64 F CA -0.595 57.224 58.000 -0.302 0.000 1.216 64 F CB 0.557 39.497 39.000 -0.101 0.000 1.125 64 F HN 0.275 nan 8.300 nan 0.000 0.549 65 N N 4.961 123.222 118.700 -0.730 0.000 2.621 65 N HA 0.353 5.109 4.740 0.026 0.000 0.237 65 N C 0.290 175.331 175.510 -0.782 0.000 0.997 65 N CA 0.143 52.869 53.050 -0.540 0.000 0.918 65 N CB 1.283 39.596 38.487 -0.289 0.000 1.122 65 N HN 0.741 nan 8.380 nan 0.000 0.510 66 A N 5.454 127.908 122.820 -0.610 0.000 1.877 66 A HA 0.044 4.380 4.320 0.026 0.000 0.216 66 A C -0.570 176.910 177.584 -0.174 0.000 1.186 66 A CA 1.144 52.965 52.037 -0.359 0.000 0.620 66 A CB -1.138 17.900 19.000 0.064 0.000 0.822 66 A HN 0.560 nan 8.150 nan 0.000 0.443 67 P HA -0.229 nan 4.420 nan 0.000 0.216 67 P C 1.584 178.832 177.300 -0.088 0.000 1.157 67 P CA 2.017 65.072 63.100 -0.075 0.000 0.880 67 P CB -0.032 31.634 31.700 -0.058 0.000 0.791 68 K N -0.696 119.626 120.400 -0.130 0.000 2.062 68 K HA -0.070 4.266 4.320 0.026 0.000 0.205 68 K C 2.018 178.560 176.600 -0.096 0.000 1.051 68 K CA 1.281 57.508 56.287 -0.099 0.000 0.941 68 K CB -0.673 31.767 32.500 -0.100 0.000 0.719 68 K HN -0.068 nan 8.250 nan 0.000 0.440 69 A N 1.597 124.319 122.820 -0.164 0.000 1.873 69 A HA -0.189 4.147 4.320 0.026 0.000 0.218 69 A C 2.133 179.696 177.584 -0.036 0.000 1.193 69 A CA 1.677 53.667 52.037 -0.079 0.000 0.629 69 A CB -0.880 18.085 19.000 -0.059 0.000 0.826 69 A HN 0.347 nan 8.150 nan 0.000 0.447 70 L N -0.896 120.306 121.223 -0.035 0.000 2.042 70 L HA -0.251 4.105 4.340 0.026 0.000 0.210 70 L C 3.047 179.900 176.870 -0.027 0.000 1.076 70 L CA 1.212 56.038 54.840 -0.024 0.000 0.749 70 L CB -0.556 41.495 42.059 -0.013 0.000 0.893 70 L HN 0.472 nan 8.230 nan 0.000 0.432 71 A N -1.173 121.633 122.820 -0.024 0.000 2.067 71 A HA -0.174 4.162 4.320 0.026 0.000 0.219 71 A C 2.204 179.796 177.584 0.013 0.000 1.158 71 A CA 1.144 53.180 52.037 -0.001 0.000 0.661 71 A CB -0.200 18.802 19.000 0.003 0.000 0.801 71 A HN 0.413 nan 8.150 nan 0.000 0.452 72 Q N -0.508 119.273 119.800 -0.032 0.000 2.250 72 Q HA 0.121 4.477 4.340 0.026 0.000 0.200 72 Q C 2.071 177.904 176.000 -0.279 0.000 0.941 72 Q CA 0.533 56.262 55.803 -0.124 0.000 0.872 72 Q CB -0.350 28.320 28.738 -0.112 0.000 0.965 72 Q HN 0.707 nan 8.270 nan 0.000 0.480 73 L N 1.048 122.181 121.223 -0.151 0.000 2.089 73 L HA -0.208 4.148 4.340 0.026 0.000 0.213 73 L C -0.569 176.220 176.870 -0.136 0.000 1.079 73 L CA 1.414 56.167 54.840 -0.146 0.000 0.758 73 L CB -1.808 40.194 42.059 -0.095 0.000 0.891 73 L HN 0.145 nan 8.230 nan 0.000 0.433 74 P HA -0.193 nan 4.420 nan 0.000 0.217 74 P C 0.939 178.258 177.300 0.032 0.000 1.148 74 P CA 1.532 64.628 63.100 -0.007 0.000 0.828 74 P CB -0.210 31.519 31.700 0.049 0.000 0.783 75 H N -2.568 116.498 119.070 -0.007 0.000 2.542 75 H HA 0.307 4.880 4.556 0.028 0.000 0.283 75 H C 1.124 176.463 175.328 0.018 0.000 1.059 75 H CA 0.005 56.056 56.048 0.003 0.000 1.162 75 H CB -0.432 29.331 29.762 0.003 0.000 1.539 75 H HN 0.181 nan 8.280 nan 0.000 0.543 76 L N 0.724 121.829 121.223 -0.196 0.000 2.609 76 L HA 0.195 4.551 4.340 0.026 0.000 0.230 76 L C 0.522 177.409 176.870 0.028 0.000 1.064 76 L CA -0.006 54.776 54.840 -0.097 0.000 0.873 76 L CB 1.097 43.051 42.059 -0.175 0.000 1.139 76 L HN 0.131 nan 8.230 nan 0.000 0.490 77 V N -3.797 116.059 119.914 -0.098 0.000 3.040 77 V HA 0.679 4.815 4.120 0.026 0.000 0.312 77 V C -2.841 173.108 176.094 -0.241 0.000 1.115 77 V CA -2.288 59.828 62.300 -0.307 0.000 0.998 77 V CB 1.751 33.314 31.823 -0.433 0.000 1.042 77 V HN -0.168 nan 8.190 nan 0.000 0.433 78 P HA 0.421 nan 4.420 nan 0.000 0.276 78 P C -2.333 174.879 177.300 -0.146 0.000 1.252 78 P CA -1.727 61.276 63.100 -0.163 0.000 0.802 78 P CB 0.159 31.775 31.700 -0.140 0.000 1.035 79 P HA -0.232 nan 4.420 nan 0.000 0.218 79 P C 1.057 178.311 177.300 -0.077 0.000 1.154 79 P CA 1.697 64.757 63.100 -0.067 0.000 0.872 79 P CB -0.146 31.530 31.700 -0.040 0.000 0.790 80 E N -1.687 118.464 120.200 -0.080 0.000 2.333 80 E HA -0.085 4.281 4.350 0.026 0.000 0.198 80 E C 1.601 178.146 176.600 -0.092 0.000 1.007 80 E CA 1.062 57.420 56.400 -0.071 0.000 0.845 80 E CB -0.601 29.065 29.700 -0.057 0.000 0.766 80 E HN 0.346 nan 8.360 nan 0.000 0.507 81 M N -0.888 118.623 119.600 -0.148 0.000 2.346 81 M HA 0.196 4.692 4.480 0.026 0.000 0.280 81 M C 1.049 177.266 176.300 -0.139 0.000 1.075 81 M CA -0.193 55.009 55.300 -0.164 0.000 0.989 81 M CB 0.483 32.899 32.600 -0.307 0.000 1.447 81 M HN 0.082 nan 8.290 nan 0.000 0.511 82 M N 0.961 120.492 119.600 -0.114 0.000 2.067 82 M HA -0.184 4.311 4.480 0.026 0.000 0.260 82 M C 2.106 178.366 176.300 -0.066 0.000 1.069 82 M CA 2.267 57.513 55.300 -0.091 0.000 1.117 82 M CB -1.018 31.539 32.600 -0.071 0.000 1.334 82 M HN 0.340 nan 8.290 nan 0.000 0.407 83 E N 0.332 120.502 120.200 -0.050 0.000 2.077 83 E HA -0.203 4.163 4.350 0.026 0.000 0.193 83 E C 2.005 178.585 176.600 -0.035 0.000 0.989 83 E CA 1.667 58.046 56.400 -0.036 0.000 0.800 83 E CB -0.850 28.835 29.700 -0.026 0.000 0.746 83 E HN 0.504 nan 8.360 nan 0.000 0.452 84 M N 0.495 120.076 119.600 -0.033 0.000 2.117 84 M HA -0.161 4.335 4.480 0.026 0.000 0.262 84 M C 1.839 178.116 176.300 -0.038 0.000 1.065 84 M CA 2.049 57.338 55.300 -0.020 0.000 1.114 84 M CB -0.071 32.535 32.600 0.010 0.000 1.361 84 M HN 0.208 nan 8.290 nan 0.000 0.408 85 S N 0.098 115.764 115.700 -0.057 0.000 2.368 85 S HA -0.144 4.342 4.470 0.026 0.000 0.224 85 S C 1.798 176.329 174.600 -0.115 0.000 1.029 85 S CA 1.465 59.607 58.200 -0.096 0.000 0.988 85 S CB -0.466 62.670 63.200 -0.107 0.000 0.838 85 S HN 0.524 nan 8.310 nan 0.000 0.462 86 R N 1.743 122.200 120.500 -0.072 0.000 2.091 86 R HA -0.112 4.244 4.340 0.026 0.000 0.238 86 R C 2.273 178.554 176.300 -0.033 0.000 1.136 86 R CA 1.770 57.844 56.100 -0.044 0.000 0.959 86 R CB -0.225 30.057 30.300 -0.030 0.000 0.856 86 R HN 0.319 nan 8.270 nan 0.000 0.437 87 K N -0.153 120.225 120.400 -0.038 0.000 2.057 87 K HA -0.080 4.256 4.320 0.026 0.000 0.207 87 K C 1.989 178.570 176.600 -0.032 0.000 1.049 87 K CA 1.897 58.168 56.287 -0.026 0.000 0.931 87 K CB -0.033 32.452 32.500 -0.026 0.000 0.714 87 K HN 0.113 nan 8.250 nan 0.000 0.440 88 S N 0.333 115.985 115.700 -0.080 0.000 2.368 88 S HA -0.102 4.384 4.470 0.026 0.000 0.224 88 S C 1.924 176.516 174.600 -0.012 0.000 1.029 88 S CA 1.224 59.368 58.200 -0.092 0.000 0.988 88 S CB -0.133 62.921 63.200 -0.244 0.000 0.838 88 S HN 0.141 nan 8.310 nan 0.000 0.462 89 V N 1.937 121.790 119.914 -0.102 0.000 2.287 89 V HA -0.213 3.922 4.120 0.026 0.000 0.248 89 V C 2.343 178.588 176.094 0.253 0.000 1.053 89 V CA 1.777 64.158 62.300 0.136 0.000 1.027 89 V CB -0.645 31.262 31.823 0.141 0.000 0.646 89 V HN 0.495 nan 8.190 nan 0.000 0.447 90 E N 0.099 120.376 120.200 0.128 0.000 2.047 90 E HA -0.175 4.191 4.350 0.026 0.000 0.191 90 E C 2.343 179.004 176.600 0.102 0.000 0.987 90 E CA 1.256 57.724 56.400 0.113 0.000 0.799 90 E CB -0.370 29.364 29.700 0.058 0.000 0.752 90 E HN 0.587 nan 8.360 nan 0.000 0.449 91 A N 0.462 123.323 122.820 0.068 0.000 1.940 91 A HA -0.183 4.153 4.320 0.026 0.000 0.219 91 A C 2.037 179.649 177.584 0.047 0.000 1.176 91 A CA 1.210 53.270 52.037 0.040 0.000 0.631 91 A CB -0.366 18.638 19.000 0.007 0.000 0.814 91 A HN 0.385 nan 8.150 nan 0.000 0.446 92 c N -0.215 118.437 118.600 0.087 0.000 2.778 92 c HA 0.228 4.814 4.570 0.026 0.000 0.294 92 c C 2.273 176.418 174.090 0.091 0.000 1.331 92 c CA -0.163 56.177 56.329 0.017 0.000 1.741 92 c CB -1.466 40.988 42.510 -0.094 0.000 2.106 92 c HN 0.770 nan 8.230 nan 0.000 0.603 93 R N 1.109 121.758 120.500 0.249 0.000 2.152 93 R HA -0.097 4.259 4.340 0.026 0.000 0.232 93 R C 0.342 176.888 176.300 0.411 0.000 1.117 93 R CA 1.700 58.069 56.100 0.449 0.000 0.981 93 R CB -0.286 30.199 30.300 0.309 0.000 0.870 93 R HN 0.356 nan 8.270 nan 0.000 0.451 94 D N -0.052 120.460 120.400 0.187 0.000 2.431 94 D HA 0.080 4.736 4.640 0.026 0.000 0.213 94 D C 0.837 177.080 176.300 -0.095 0.000 1.130 94 D CA 0.161 54.173 54.000 0.020 0.000 0.834 94 D CB 0.727 41.514 40.800 -0.021 0.000 0.985 94 D HN 0.133 nan 8.370 nan 0.000 0.504 95 T N 0.497 115.057 114.554 0.009 0.000 2.699 95 T HA -0.239 4.127 4.350 0.026 0.000 0.268 95 T C 1.766 176.521 174.700 0.093 0.000 1.036 95 T CA 1.902 64.013 62.100 0.017 0.000 1.147 95 T CB -0.466 68.369 68.868 -0.055 0.000 0.862 95 T HN 0.555 nan 8.240 nan 0.000 0.446 96 H N 1.175 120.307 119.070 0.104 0.000 2.489 96 H HA 0.098 4.669 4.556 0.025 0.000 0.295 96 H C 1.922 177.334 175.328 0.141 0.000 1.082 96 H CA 1.134 57.274 56.048 0.154 0.000 1.295 96 H CB -0.279 29.567 29.762 0.139 0.000 1.380 96 H HN 0.275 nan 8.280 nan 0.000 0.548 97 K N 0.370 120.466 120.400 -0.507 0.000 2.288 97 K HA -0.082 4.254 4.320 0.026 0.000 0.201 97 K C 1.772 178.247 176.600 -0.210 0.000 1.048 97 K CA 1.224 57.307 56.287 -0.339 0.000 0.956 97 K CB 0.072 32.352 32.500 -0.368 0.000 0.746 97 K HN 0.556 nan 8.250 nan 0.000 0.461 98 Q N -0.457 119.181 119.800 -0.269 0.000 2.451 98 Q HA 0.051 4.407 4.340 0.026 0.000 0.206 98 Q C -0.351 175.146 176.000 -0.838 0.000 0.947 98 Q CA 0.477 55.940 55.803 -0.567 0.000 0.937 98 Q CB 0.213 28.467 28.738 -0.807 0.000 1.025 98 Q HN 0.116 nan 8.270 nan 0.000 0.511 99 F N -0.890 119.041 119.950 -0.031 0.000 2.593 99 F HA 0.384 4.926 4.527 0.024 0.000 0.320 99 F C 0.814 176.623 175.800 0.014 0.000 1.060 99 F CA -1.011 56.985 58.000 -0.006 0.000 0.940 99 F CB 1.440 40.440 39.000 0.000 0.000 1.268 99 F HN -0.380 nan 8.300 nan 0.000 0.475 100 K N 0.174 120.696 120.400 0.203 0.000 2.402 100 K HA 0.175 4.511 4.320 0.026 0.000 0.204 100 K C -0.298 176.364 176.600 0.104 0.000 1.056 100 K CA 0.223 56.578 56.287 0.112 0.000 1.069 100 K CB 1.113 33.654 32.500 0.069 0.000 0.888 100 K HN 0.534 nan 8.250 nan 0.000 0.546 101 E N 1.049 121.321 120.200 0.119 0.000 2.266 101 E HA 0.137 4.503 4.350 0.026 0.000 0.268 101 E C 0.515 177.166 176.600 0.085 0.000 0.879 101 E CA 0.024 56.474 56.400 0.084 0.000 0.762 101 E CB 1.903 31.640 29.700 0.061 0.000 1.199 101 E HN -0.013 nan 8.360 nan 0.000 0.422 102 S N 2.089 117.834 115.700 0.075 0.000 2.382 102 S HA -0.165 4.321 4.470 0.026 0.000 0.228 102 S C 1.813 176.450 174.600 0.062 0.000 1.027 102 S CA 1.380 59.626 58.200 0.077 0.000 0.991 102 S CB -0.490 62.754 63.200 0.073 0.000 0.823 102 S HN 0.627 nan 8.310 nan 0.000 0.469 103 c N 1.452 120.079 118.600 0.045 0.000 2.476 103 c HA 0.121 4.706 4.570 0.026 0.000 0.278 103 c C 2.856 176.945 174.090 -0.001 0.000 1.274 103 c CA 0.977 57.319 56.329 0.022 0.000 1.713 103 c CB -1.326 41.187 42.510 0.004 0.000 2.039 103 c HN 0.754 nan 8.230 nan 0.000 0.484 104 E N 1.003 121.192 120.200 -0.018 0.000 2.085 104 E HA -0.189 4.177 4.350 0.026 0.000 0.194 104 E C 2.303 178.829 176.600 -0.123 0.000 0.994 104 E CA 1.415 57.770 56.400 -0.076 0.000 0.801 104 E CB -0.189 29.478 29.700 -0.054 0.000 0.743 104 E HN 0.469 nan 8.360 nan 0.000 0.453 105 R N -0.556 119.946 120.500 0.003 0.000 2.091 105 R HA -0.119 4.236 4.340 0.026 0.000 0.238 105 R C 2.341 178.622 176.300 -0.032 0.000 1.136 105 R CA 1.617 57.754 56.100 0.062 0.000 0.959 105 R CB -0.326 30.074 30.300 0.167 0.000 0.856 105 R HN 0.154 nan 8.270 nan 0.000 0.437 106 V N -0.247 119.651 119.914 -0.026 0.000 2.407 106 V HA -0.219 3.916 4.120 0.026 0.000 0.245 106 V C 1.886 177.858 176.094 -0.203 0.000 1.041 106 V CA 1.422 63.680 62.300 -0.071 0.000 1.040 106 V CB -0.637 31.205 31.823 0.032 0.000 0.671 106 V HN 0.296 nan 8.190 nan 0.000 0.455 107 Y N 1.301 121.446 120.300 -0.257 0.000 2.128 107 Y HA -0.251 4.316 4.550 0.028 0.000 0.284 107 Y C 2.678 178.328 175.900 -0.416 0.000 1.154 107 Y CA 1.856 59.775 58.100 -0.302 0.000 1.149 107 Y CB -0.179 38.131 38.460 -0.249 0.000 0.976 107 Y HN 0.194 nan 8.280 nan 0.000 0.505 108 Q N -0.492 118.994 119.800 -0.523 0.000 2.167 108 Q HA -0.131 4.225 4.340 0.026 0.000 0.202 108 Q C 2.193 177.791 176.000 -0.670 0.000 0.970 108 Q CA 1.880 57.266 55.803 -0.694 0.000 0.855 108 Q CB -0.699 27.457 28.738 -0.970 0.000 0.911 108 Q HN 0.511 nan 8.270 nan 0.000 0.438 109 T N 1.345 115.516 114.554 -0.638 0.000 2.708 109 T HA -0.097 4.269 4.350 0.026 0.000 0.266 109 T C 1.895 175.756 174.700 -1.400 0.000 1.037 109 T CA 1.456 63.031 62.100 -0.875 0.000 1.146 109 T CB -0.208 68.176 68.868 -0.806 0.000 0.865 109 T HN 0.412 nan 8.240 nan 0.000 0.435 110 A N 1.573 123.648 122.820 -1.243 0.000 1.902 110 A HA -0.092 4.244 4.320 0.026 0.000 0.217 110 A C 2.227 178.900 177.584 -1.519 0.000 1.181 110 A CA 1.832 53.099 52.037 -1.283 0.000 0.623 110 A CB -0.530 17.718 19.000 -1.253 0.000 0.818 110 A HN 0.467 nan 8.150 nan 0.000 0.443 111 K N -0.492 118.966 120.400 -1.570 0.000 2.063 111 K HA -0.209 4.127 4.320 0.026 0.000 0.208 111 K C 2.154 178.239 176.600 -0.859 0.000 1.048 111 K CA 1.686 57.136 56.287 -1.396 0.000 0.928 111 K CB -0.539 31.388 32.500 -0.956 0.000 0.713 111 K HN 0.525 nan 8.250 nan 0.000 0.442 112 c N 0.789 118.960 118.600 -0.715 0.000 2.429 112 c HA -0.117 4.469 4.570 0.026 0.000 0.277 112 c C 2.421 176.267 174.090 -0.407 0.000 1.262 112 c CA 0.430 56.476 56.329 -0.473 0.000 1.733 112 c CB -1.381 40.890 42.510 -0.398 0.000 2.010 112 c HN 0.527 nan 8.230 nan 0.000 0.483 113 F N 2.552 122.129 119.950 -0.623 0.000 2.065 113 F HA -0.148 4.391 4.527 0.019 0.000 0.298 113 F C 2.957 178.147 175.800 -1.016 0.000 1.112 113 F CA 1.966 59.519 58.000 -0.746 0.000 1.212 113 F CB -1.606 36.914 39.000 -0.800 0.000 0.975 113 F HN 0.426 nan 8.300 nan 0.000 0.476 114 S N -0.483 114.650 115.700 -0.946 0.000 2.402 114 S HA -0.174 4.312 4.470 0.026 0.000 0.229 114 S C 1.690 176.104 174.600 -0.310 0.000 1.021 114 S CA 1.334 59.124 58.200 -0.684 0.000 0.974 114 S CB -0.658 62.353 63.200 -0.315 0.000 0.800 114 S HN 0.550 nan 8.310 nan 0.000 0.484 115 E N 1.193 121.215 120.200 -0.296 0.000 2.285 115 E HA 0.062 4.427 4.350 0.026 0.000 0.194 115 E C 0.965 177.486 176.600 -0.132 0.000 0.997 115 E CA 0.770 57.069 56.400 -0.167 0.000 0.845 115 E CB -0.161 29.442 29.700 -0.162 0.000 0.782 115 E HN 0.654 nan 8.360 nan 0.000 0.491 116 N N 0.074 118.676 118.700 -0.164 0.000 2.236 116 N HA 0.120 4.875 4.740 0.026 0.000 0.196 116 N C -0.561 174.888 175.510 -0.102 0.000 1.114 116 N CA -0.111 52.873 53.050 -0.109 0.000 0.859 116 N CB 1.041 39.476 38.487 -0.087 0.000 0.982 116 N HN -0.020 nan 8.380 nan 0.000 0.493 117 A N 1.063 123.803 122.820 -0.134 0.000 2.354 117 A HA 0.132 4.467 4.320 0.026 0.000 0.281 117 A C 0.570 178.151 177.584 -0.004 0.000 1.174 117 A CA -0.504 51.492 52.037 -0.068 0.000 0.828 117 A CB 0.236 19.210 19.000 -0.044 0.000 1.099 117 A HN 0.309 nan 8.150 nan 0.000 0.516 118 D N 2.364 122.768 120.400 0.006 0.000 2.317 118 D HA 0.161 4.817 4.640 0.026 0.000 0.211 118 D C 0.827 177.148 176.300 0.035 0.000 0.966 118 D CA 1.159 55.168 54.000 0.014 0.000 0.876 118 D CB 0.040 40.843 40.800 0.005 0.000 0.927 118 D HN 0.532 nan 8.370 nan 0.000 0.519 119 G N -0.805 108.030 108.800 0.059 0.000 3.257 119 G HA2 0.274 4.250 3.960 0.026 0.000 0.205 119 G HA3 0.274 4.250 3.960 0.026 0.000 0.205 119 G C -0.823 174.150 174.900 0.121 0.000 1.234 119 G CA -0.754 44.391 45.100 0.074 0.000 0.918 119 G HN -0.070 nan 8.290 nan 0.000 0.602 120 Q N 0.649 120.520 119.800 0.119 0.000 2.325 120 Q HA 0.151 4.507 4.340 0.026 0.000 0.256 120 Q C -1.125 175.006 176.000 0.219 0.000 1.142 120 Q CA 0.010 55.904 55.803 0.151 0.000 0.902 120 Q CB 0.781 29.584 28.738 0.108 0.000 1.350 120 Q HN 0.353 nan 8.270 nan 0.000 0.449 121 F N 2.967 122.988 119.950 0.118 0.000 2.384 121 F HA 0.390 4.931 4.527 0.023 0.000 0.338 121 F C -0.158 175.784 175.800 0.236 0.000 1.103 121 F CA -0.408 57.690 58.000 0.162 0.000 1.157 121 F CB 0.804 39.900 39.000 0.160 0.000 1.167 121 F HN 0.400 nan 8.300 nan 0.000 0.529 122 M N 6.155 125.379 119.600 -0.627 0.000 2.386 122 M HA 0.203 4.699 4.480 0.026 0.000 0.293 122 M C -1.631 174.445 176.300 -0.375 0.000 1.120 122 M CA -0.449 54.674 55.300 -0.294 0.000 0.909 122 M CB 2.417 35.008 32.600 -0.015 0.000 1.661 122 M HN 0.639 nan 8.290 nan 0.000 0.452 123 W N 4.611 125.783 121.300 -0.214 0.000 2.702 123 W HA 0.495 5.170 4.660 0.025 0.000 0.331 123 W C -2.896 173.634 176.519 0.019 0.000 1.049 123 W CA -1.647 55.679 57.345 -0.031 0.000 1.230 123 W CB 1.885 31.488 29.460 0.238 0.000 1.408 123 W HN 0.352 nan 8.180 nan 0.000 0.492 124 P HA 0.000 nan 4.420 nan 0.000 0.216 124 P CA 0.000 63.006 63.100 -0.156 0.000 0.800 124 P CB 0.000 31.504 31.700 -0.327 0.000 0.726