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 1t14_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTMEQFLTSL DMIRSGcAPK FKLKTEDLDR LRVGDFNFPP SQDLMcYTKc DATA SEQUENCE VSLMAGTVNK 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 0.000 176.317 176.300 0.029 0.000 1.140 1 M CA 0.000 55.321 55.300 0.036 0.000 0.988 1 M CB 0.000 32.643 32.600 0.071 0.000 1.302 2 T N -0.527 114.052 114.554 0.041 0.000 2.816 2 T HA 0.372 4.723 4.350 0.000 0.000 0.282 2 T C 0.756 175.499 174.700 0.071 0.000 0.993 2 T CA -0.312 61.810 62.100 0.037 0.000 0.994 2 T CB 0.950 69.837 68.868 0.032 0.000 1.025 2 T HN 0.797 nan 8.240 nan 0.000 0.529 3 M N 0.161 119.795 119.600 0.057 0.000 2.159 3 M HA -0.012 4.468 4.480 0.000 0.000 0.263 3 M C 2.167 178.551 176.300 0.140 0.000 1.063 3 M CA 1.600 56.961 55.300 0.102 0.000 1.110 3 M CB -1.233 31.402 32.600 0.059 0.000 1.374 3 M HN 0.899 nan 8.290 nan 0.000 0.411 4 E N -0.840 119.408 120.200 0.081 0.000 2.072 4 E HA -0.240 4.110 4.350 0.000 0.000 0.191 4 E C 2.027 178.658 176.600 0.051 0.000 0.985 4 E CA 1.387 57.821 56.400 0.057 0.000 0.801 4 E CB -0.049 29.671 29.700 0.034 0.000 0.750 4 E HN 0.662 nan 8.360 nan 0.000 0.452 5 Q N -0.421 119.415 119.800 0.061 0.000 2.084 5 Q HA -0.186 4.154 4.340 0.000 0.000 0.202 5 Q C 1.999 178.034 176.000 0.058 0.000 0.978 5 Q CA 1.549 57.381 55.803 0.049 0.000 0.844 5 Q CB -0.239 28.532 28.738 0.055 0.000 0.898 5 Q HN 0.291 nan 8.270 nan 0.000 0.426 6 F N 1.215 121.149 119.950 -0.026 0.000 2.095 6 F HA -0.228 4.299 4.527 0.000 0.000 0.298 6 F C 1.706 177.480 175.800 -0.043 0.000 1.104 6 F CA 1.400 59.376 58.000 -0.039 0.000 1.232 6 F CB -0.238 38.736 39.000 -0.043 0.000 0.987 6 F HN -0.033 nan 8.300 nan 0.000 0.475 7 L N -0.573 120.585 121.223 -0.109 0.000 2.042 7 L HA -0.249 4.091 4.340 0.000 0.000 0.210 7 L C 2.368 179.107 176.870 -0.220 0.000 1.076 7 L CA 1.898 56.615 54.840 -0.205 0.000 0.749 7 L CB -1.318 40.731 42.059 -0.016 0.000 0.893 7 L HN 0.151 nan 8.230 nan 0.000 0.432 8 T N -0.837 113.637 114.554 -0.132 0.000 2.867 8 T HA -0.137 4.213 4.350 0.000 0.000 0.268 8 T C 2.123 176.738 174.700 -0.142 0.000 1.057 8 T CA 1.431 63.467 62.100 -0.106 0.000 1.136 8 T CB -0.164 68.672 68.868 -0.054 0.000 0.874 8 T HN 0.559 nan 8.240 nan 0.000 0.466 9 S N 1.844 117.433 115.700 -0.185 0.000 2.419 9 S HA -0.030 4.440 4.470 0.000 0.000 0.233 9 S C 2.050 176.500 174.600 -0.250 0.000 1.016 9 S CA 0.727 58.814 58.200 -0.188 0.000 0.974 9 S CB -0.829 62.274 63.200 -0.162 0.000 0.786 9 S HN 0.462 nan 8.310 nan 0.000 0.492 10 L N 1.279 122.280 121.223 -0.371 0.000 2.042 10 L HA -0.127 4.214 4.340 0.000 0.000 0.210 10 L C 2.422 179.191 176.870 -0.169 0.000 1.076 10 L CA 1.723 56.362 54.840 -0.336 0.000 0.749 10 L CB -0.756 41.071 42.059 -0.387 0.000 0.893 10 L HN 0.288 nan 8.230 nan 0.000 0.432 11 D N -0.407 119.916 120.400 -0.128 0.000 2.183 11 D HA -0.127 4.513 4.640 0.000 0.000 0.203 11 D C 2.352 178.626 176.300 -0.043 0.000 0.969 11 D CA 1.174 55.137 54.000 -0.062 0.000 0.842 11 D CB 0.009 40.778 40.800 -0.052 0.000 0.957 11 D HN 0.323 nan 8.370 nan 0.000 0.484 12 M N -0.100 119.461 119.600 -0.064 0.000 2.156 12 M HA -0.032 4.448 4.480 0.000 0.000 0.264 12 M C 2.242 178.522 176.300 -0.034 0.000 1.067 12 M CA 0.797 56.073 55.300 -0.041 0.000 1.131 12 M CB -0.061 32.511 32.600 -0.046 0.000 1.368 12 M HN -0.037 nan 8.290 nan 0.000 0.416 13 I N -0.062 120.467 120.570 -0.068 0.000 2.127 13 I HA -0.337 3.833 4.170 0.000 0.000 0.241 13 I C 2.694 178.808 176.117 -0.004 0.000 1.075 13 I CA 1.445 62.703 61.300 -0.069 0.000 1.334 13 I CB -0.529 37.381 38.000 -0.151 0.000 1.040 13 I HN 0.298 nan 8.210 nan 0.000 0.405 14 R N 1.130 121.651 120.500 0.036 0.000 2.103 14 R HA -0.244 4.096 4.340 0.000 0.000 0.242 14 R C 2.491 178.897 176.300 0.178 0.000 1.142 14 R CA 2.265 58.481 56.100 0.193 0.000 0.960 14 R CB -0.364 30.038 30.300 0.171 0.000 0.858 14 R HN 0.504 nan 8.270 nan 0.000 0.439 15 S N -0.999 114.752 115.700 0.086 0.000 2.419 15 S HA -0.075 4.395 4.470 0.000 0.000 0.235 15 S C 1.916 176.563 174.600 0.078 0.000 1.019 15 S CA 1.107 59.349 58.200 0.070 0.000 0.982 15 S CB -0.353 62.866 63.200 0.031 0.000 0.789 15 S HN 0.548 nan 8.310 nan 0.000 0.490 16 G N -0.975 107.870 108.800 0.076 0.000 2.712 16 G HA2 0.086 4.046 3.960 0.000 0.000 0.212 16 G HA3 0.086 4.046 3.960 0.000 0.000 0.212 16 G C 1.113 176.079 174.900 0.111 0.000 1.142 16 G CA 0.729 45.869 45.100 0.066 0.000 0.789 16 G HN 0.624 nan 8.290 nan 0.000 0.535 17 c N -0.977 117.743 118.600 0.201 0.000 2.683 17 c HA 0.508 5.078 4.570 0.000 0.000 0.491 17 c C 3.183 177.593 174.090 0.534 0.000 1.342 17 c CA 0.485 57.018 56.329 0.340 0.000 2.476 17 c CB -0.115 42.548 42.510 0.255 0.000 3.150 17 c HN 0.463 nan 8.230 nan 0.000 0.551 18 A N 2.345 125.471 122.820 0.511 0.000 1.917 18 A HA -0.126 4.194 4.320 0.000 0.000 0.219 18 A C -0.213 177.507 177.584 0.227 0.000 1.182 18 A CA 2.170 54.418 52.037 0.352 0.000 0.633 18 A CB -1.927 17.152 19.000 0.132 0.000 0.819 18 A HN 0.507 nan 8.150 nan 0.000 0.448 19 P HA -0.103 nan 4.420 nan 0.000 0.225 19 P C 0.811 178.097 177.300 -0.024 0.000 1.148 19 P CA 1.067 64.196 63.100 0.049 0.000 0.779 19 P CB -0.060 31.657 31.700 0.028 0.000 0.780 20 K N -1.811 118.534 120.400 -0.093 0.000 2.432 20 K HA 0.066 4.386 4.320 0.000 0.000 0.196 20 K C 0.251 176.430 176.600 -0.703 0.000 1.038 20 K CA 0.590 56.605 56.287 -0.453 0.000 0.986 20 K CB -0.067 32.009 32.500 -0.707 0.000 0.782 20 K HN 0.237 nan 8.250 nan 0.000 0.485 21 F N 0.062 120.057 119.950 0.075 0.000 2.675 21 F HA 0.349 4.876 4.527 0.000 0.000 0.324 21 F C -0.136 175.678 175.800 0.024 0.000 1.106 21 F CA -1.276 56.761 58.000 0.060 0.000 0.970 21 F CB 1.291 40.349 39.000 0.098 0.000 1.385 21 F HN -0.489 nan 8.300 nan 0.000 0.489 22 K N 2.503 123.044 120.400 0.234 0.000 2.316 22 K HA 0.627 4.947 4.320 0.000 0.000 0.267 22 K C -1.387 175.262 176.600 0.083 0.000 1.025 22 K CA -0.232 56.122 56.287 0.112 0.000 0.896 22 K CB 1.053 33.598 32.500 0.076 0.000 1.124 22 K HN 0.456 nan 8.250 nan 0.000 0.451 23 L N 2.492 123.736 121.223 0.036 0.000 2.370 23 L HA 0.465 4.805 4.340 0.000 0.000 0.266 23 L C -0.313 176.533 176.870 -0.040 0.000 1.002 23 L CA -1.084 53.741 54.840 -0.026 0.000 0.818 23 L CB 2.198 44.193 42.059 -0.106 0.000 1.325 23 L HN 0.310 nan 8.230 nan 0.000 0.418 24 K N 0.593 120.963 120.400 -0.050 0.000 2.227 24 K HA 0.270 4.591 4.320 0.000 0.000 0.280 24 K C 0.570 177.123 176.600 -0.080 0.000 1.041 24 K CA -0.432 55.820 56.287 -0.057 0.000 0.905 24 K CB 1.726 34.191 32.500 -0.057 0.000 1.068 24 K HN 0.563 nan 8.250 nan 0.000 0.470 25 T N 2.477 116.989 114.554 -0.071 0.000 2.699 25 T HA -0.180 4.170 4.350 0.000 0.000 0.268 25 T C 1.173 175.817 174.700 -0.092 0.000 1.036 25 T CA 1.730 63.785 62.100 -0.074 0.000 1.147 25 T CB -0.092 68.743 68.868 -0.056 0.000 0.862 25 T HN 0.594 nan 8.240 nan 0.000 0.446 26 E N 1.446 121.579 120.200 -0.112 0.000 2.118 26 E HA -0.119 4.231 4.350 0.000 0.000 0.195 26 E C 1.954 178.410 176.600 -0.239 0.000 0.992 26 E CA 1.181 57.484 56.400 -0.161 0.000 0.804 26 E CB -0.338 29.256 29.700 -0.177 0.000 0.741 26 E HN 0.434 nan 8.360 nan 0.000 0.458 27 D N 0.213 120.483 120.400 -0.218 0.000 2.117 27 D HA -0.070 4.570 4.640 0.000 0.000 0.198 27 D C 1.943 178.217 176.300 -0.043 0.000 0.982 27 D CA 0.717 54.593 54.000 -0.207 0.000 0.828 27 D CB -0.180 40.640 40.800 0.034 0.000 0.967 27 D HN 0.161 nan 8.370 nan 0.000 0.464 28 L N 0.791 121.974 121.223 -0.066 0.000 2.046 28 L HA -0.158 4.182 4.340 0.000 0.000 0.208 28 L C 1.927 178.800 176.870 0.005 0.000 1.077 28 L CA 0.958 55.776 54.840 -0.037 0.000 0.747 28 L CB -0.341 41.658 42.059 -0.100 0.000 0.896 28 L HN -0.076 nan 8.230 nan 0.000 0.432 29 D N 0.251 120.629 120.400 -0.035 0.000 2.116 29 D HA -0.180 4.460 4.640 0.000 0.000 0.193 29 D C 2.333 178.632 176.300 -0.002 0.000 0.998 29 D CA 1.263 55.251 54.000 -0.021 0.000 0.836 29 D CB -0.154 40.614 40.800 -0.053 0.000 0.951 29 D HN 0.265 nan 8.370 nan 0.000 0.449 30 R N 0.178 120.647 120.500 -0.052 0.000 2.081 30 R HA -0.039 4.301 4.340 0.000 0.000 0.235 30 R C 2.601 178.964 176.300 0.106 0.000 1.131 30 R CA 0.679 56.779 56.100 0.001 0.000 0.960 30 R CB -0.440 29.762 30.300 -0.164 0.000 0.856 30 R HN 0.245 nan 8.270 nan 0.000 0.436 31 L N 0.320 121.584 121.223 0.069 0.000 2.083 31 L HA -0.160 4.180 4.340 0.000 0.000 0.209 31 L C 2.637 179.649 176.870 0.236 0.000 1.083 31 L CA 1.107 55.929 54.840 -0.031 0.000 0.752 31 L CB -0.443 41.551 42.059 -0.107 0.000 0.899 31 L HN 0.106 nan 8.230 nan 0.000 0.433 32 R N 1.111 121.726 120.500 0.192 0.000 2.127 32 R HA -0.138 4.202 4.340 0.000 0.000 0.238 32 R C 1.727 178.124 176.300 0.162 0.000 1.134 32 R CA 1.839 58.041 56.100 0.171 0.000 0.975 32 R CB -0.644 29.712 30.300 0.094 0.000 0.865 32 R HN 0.391 nan 8.270 nan 0.000 0.447 33 V N -2.874 117.141 119.914 0.169 0.000 3.514 33 V HA 0.443 4.563 4.120 0.000 0.000 0.301 33 V C 0.954 177.217 176.094 0.282 0.000 1.346 33 V CA 0.333 62.742 62.300 0.181 0.000 1.156 33 V CB -0.221 31.678 31.823 0.127 0.000 1.029 33 V HN 0.393 nan 8.190 nan 0.000 0.428 34 G N 0.714 109.765 108.800 0.417 0.000 2.147 34 G HA2 -0.269 3.691 3.960 0.000 0.000 0.244 34 G HA3 -0.269 3.691 3.960 0.000 0.000 0.244 34 G C -0.099 175.156 174.900 0.592 0.000 1.005 34 G CA 0.380 45.890 45.100 0.684 0.000 0.713 34 G HN 0.740 nan 8.290 nan 0.000 0.515 35 D N -0.331 120.321 120.400 0.420 0.000 2.456 35 D HA 0.516 5.156 4.640 0.000 0.000 0.219 35 D C 0.469 177.010 176.300 0.402 0.000 1.126 35 D CA -0.891 53.325 54.000 0.361 0.000 0.890 35 D CB -0.194 40.751 40.800 0.242 0.000 1.025 35 D HN 0.026 nan 8.370 nan 0.000 0.511 36 F N 1.816 121.848 119.950 0.138 0.000 2.639 36 F HA 0.249 4.776 4.527 0.000 0.000 0.300 36 F C 0.667 176.436 175.800 -0.052 0.000 1.109 36 F CA -0.495 57.486 58.000 -0.032 0.000 1.335 36 F CB -0.268 38.605 39.000 -0.212 0.000 1.014 36 F HN 0.234 nan 8.300 nan 0.000 0.537 37 N N 1.631 120.503 118.700 0.286 0.000 3.259 37 N HA 0.256 4.996 4.740 0.000 0.000 0.308 37 N C -1.012 174.687 175.510 0.315 0.000 1.334 37 N CA -0.028 53.154 53.050 0.221 0.000 1.202 37 N CB -0.220 38.381 38.487 0.189 0.000 1.485 37 N HN 0.219 nan 8.380 nan 0.000 0.549 38 F N -3.033 116.960 119.950 0.071 0.000 2.703 38 F HA 0.572 5.099 4.527 0.000 0.000 0.308 38 F C -3.236 172.572 175.800 0.013 0.000 1.126 38 F CA -2.783 55.233 58.000 0.026 0.000 0.959 38 F CB 0.535 39.534 39.000 -0.002 0.000 1.297 38 F HN -0.165 nan 8.300 nan 0.000 0.441 39 P HA 0.270 nan 4.420 nan 0.000 0.271 39 P C -2.549 174.644 177.300 -0.179 0.000 1.233 39 P CA -0.633 62.414 63.100 -0.088 0.000 0.764 39 P CB 0.372 32.073 31.700 0.002 0.000 0.825 40 P HA 0.122 nan 4.420 nan 0.000 0.282 40 P C -0.319 176.808 177.300 -0.288 0.000 1.249 40 P CA -0.397 62.420 63.100 -0.472 0.000 0.806 40 P CB 0.982 32.082 31.700 -1.000 0.000 0.984 41 S N 0.899 116.494 115.700 -0.174 0.000 2.624 41 S HA 0.040 4.510 4.470 0.000 0.000 0.263 41 S C 1.410 175.913 174.600 -0.163 0.000 1.287 41 S CA -0.344 57.783 58.200 -0.121 0.000 0.990 41 S CB 0.782 63.951 63.200 -0.053 0.000 0.950 41 S HN 0.615 nan 8.310 nan 0.000 0.561 42 Q N 0.440 120.180 119.800 -0.100 0.000 2.096 42 Q HA -0.219 4.122 4.340 0.000 0.000 0.204 42 Q C 1.119 177.072 176.000 -0.079 0.000 0.982 42 Q CA 2.245 57.997 55.803 -0.084 0.000 0.850 42 Q CB -0.459 28.266 28.738 -0.021 0.000 0.901 42 Q HN 0.888 nan 8.270 nan 0.000 0.422 43 D N 0.089 120.469 120.400 -0.034 0.000 2.123 43 D HA -0.184 4.456 4.640 0.000 0.000 0.196 43 D C 1.710 177.862 176.300 -0.247 0.000 0.992 43 D CA 1.153 55.135 54.000 -0.030 0.000 0.833 43 D CB -0.063 40.797 40.800 0.101 0.000 0.954 43 D HN 0.204 nan 8.370 nan 0.000 0.455 44 L N -0.040 121.085 121.223 -0.163 0.000 2.093 44 L HA -0.064 4.276 4.340 0.000 0.000 0.208 44 L C 1.951 178.746 176.870 -0.125 0.000 1.085 44 L CA 1.441 56.199 54.840 -0.136 0.000 0.755 44 L CB -0.241 41.748 42.059 -0.117 0.000 0.904 44 L HN 0.107 nan 8.230 nan 0.000 0.435 45 M N -2.167 117.301 119.600 -0.221 0.000 2.132 45 M HA -0.247 4.234 4.480 0.000 0.000 0.263 45 M C 2.333 178.573 176.300 -0.099 0.000 1.065 45 M CA 1.654 56.862 55.300 -0.153 0.000 1.122 45 M CB -0.675 31.777 32.600 -0.246 0.000 1.365 45 M HN 0.352 nan 8.290 nan 0.000 0.411 46 c N -0.704 117.774 118.600 -0.203 0.000 2.432 46 c HA -0.155 4.415 4.570 0.000 0.000 0.280 46 c C 2.645 176.428 174.090 -0.512 0.000 1.353 46 c CA 0.297 56.501 56.329 -0.209 0.000 1.766 46 c CB -1.282 41.243 42.510 0.026 0.000 1.924 46 c HN 0.558 nan 8.230 nan 0.000 0.509 47 Y N 2.933 122.629 120.300 -1.006 0.000 2.181 47 Y HA -0.228 4.322 4.550 0.000 0.000 0.288 47 Y C 2.702 178.601 175.900 -0.002 0.000 1.146 47 Y CA 2.341 60.037 58.100 -0.673 0.000 1.164 47 Y CB -0.767 37.416 38.460 -0.462 0.000 0.982 47 Y HN 0.421 nan 8.280 nan 0.000 0.515 48 T N -1.538 113.013 114.554 -0.005 0.000 2.833 48 T HA -0.225 4.125 4.350 0.000 0.000 0.269 48 T C 1.952 176.782 174.700 0.215 0.000 1.054 48 T CA 1.645 63.863 62.100 0.197 0.000 1.135 48 T CB -0.496 68.425 68.868 0.089 0.000 0.869 48 T HN 0.456 nan 8.240 nan 0.000 0.466 49 K N 0.109 120.570 120.400 0.101 0.000 2.025 49 K HA -0.095 4.225 4.320 0.000 0.000 0.207 49 K C 2.690 179.364 176.600 0.123 0.000 1.049 49 K CA 1.352 57.715 56.287 0.126 0.000 0.933 49 K CB -0.802 31.762 32.500 0.106 0.000 0.714 49 K HN 0.451 nan 8.250 nan 0.000 0.438 50 c N 0.698 119.365 118.600 0.111 0.000 2.413 50 c HA -0.084 4.486 4.570 0.000 0.000 0.276 50 c C 2.502 176.612 174.090 0.033 0.000 1.248 50 c CA 1.002 57.409 56.329 0.131 0.000 1.742 50 c CB -0.752 41.929 42.510 0.284 0.000 2.017 50 c HN 0.407 nan 8.230 nan 0.000 0.481 51 V N 0.655 120.529 119.914 -0.067 0.000 2.427 51 V HA -0.143 3.977 4.120 0.000 0.000 0.248 51 V C 2.678 178.755 176.094 -0.028 0.000 1.051 51 V CA 2.494 64.716 62.300 -0.129 0.000 1.048 51 V CB -0.675 30.974 31.823 -0.290 0.000 0.666 51 V HN 0.636 nan 8.190 nan 0.000 0.456 52 S N -0.308 115.468 115.700 0.127 0.000 2.436 52 S HA 0.047 4.517 4.470 0.000 0.000 0.228 52 S C 1.847 176.518 174.600 0.118 0.000 1.014 52 S CA 0.908 59.219 58.200 0.185 0.000 0.950 52 S CB -0.176 63.221 63.200 0.328 0.000 0.784 52 S HN 0.447 nan 8.310 nan 0.000 0.504 53 L N 0.954 122.234 121.223 0.094 0.000 2.141 53 L HA -0.013 4.327 4.340 0.000 0.000 0.209 53 L C 2.510 179.403 176.870 0.039 0.000 1.094 53 L CA 0.976 55.857 54.840 0.067 0.000 0.763 53 L CB -0.368 41.733 42.059 0.070 0.000 0.908 53 L HN 0.362 nan 8.230 nan 0.000 0.437 54 M N -0.477 119.137 119.600 0.024 0.000 2.159 54 M HA -0.189 4.291 4.480 0.000 0.000 0.263 54 M C 2.209 178.507 176.300 -0.003 0.000 1.063 54 M CA 1.947 57.248 55.300 0.001 0.000 1.110 54 M CB -0.061 32.527 32.600 -0.019 0.000 1.374 54 M HN 0.287 nan 8.290 nan 0.000 0.411 55 A N -0.555 122.267 122.820 0.003 0.000 2.067 55 A HA 0.210 4.530 4.320 0.000 0.000 0.217 55 A C 1.635 179.237 177.584 0.030 0.000 1.156 55 A CA 1.113 53.158 52.037 0.014 0.000 0.683 55 A CB -0.835 18.177 19.000 0.020 0.000 0.808 55 A HN 0.770 nan 8.150 nan 0.000 0.455 56 G N -1.272 107.548 108.800 0.032 0.000 2.136 56 G HA2 -0.297 3.663 3.960 0.000 0.000 0.242 56 G HA3 -0.297 3.663 3.960 0.000 0.000 0.242 56 G C 0.872 175.777 174.900 0.009 0.000 0.989 56 G CA 1.408 46.519 45.100 0.018 0.000 0.682 56 G HN 1.307 nan 8.290 nan 0.000 0.522 57 T N -2.850 111.734 114.554 0.051 0.000 3.081 57 T HA 0.480 4.830 4.350 0.000 0.000 0.255 57 T C 0.987 175.687 174.700 -0.000 0.000 1.113 57 T CA 1.183 63.295 62.100 0.020 0.000 1.082 57 T CB 0.386 69.392 68.868 0.231 0.000 0.939 57 T HN 1.778 nan 8.240 nan 0.000 0.506 58 V N -0.148 119.808 119.914 0.070 0.000 3.130 58 V HA 0.799 4.919 4.120 0.000 0.000 0.310 58 V C -1.111 175.001 176.094 0.029 0.000 1.158 58 V CA -1.532 60.806 62.300 0.063 0.000 1.029 58 V CB 1.877 33.790 31.823 0.149 0.000 1.057 58 V HN 0.402 nan 8.190 nan 0.000 0.436 59 N N 1.012 119.720 118.700 0.013 0.000 2.538 59 N HA 0.410 5.150 4.740 0.000 0.000 0.292 59 N C 0.346 175.880 175.510 0.039 0.000 1.262 59 N CA -0.658 52.403 53.050 0.019 0.000 0.976 59 N CB 0.422 38.913 38.487 0.008 0.000 1.161 59 N HN 0.708 nan 8.380 nan 0.000 0.598 60 K N -0.673 119.750 120.400 0.039 0.000 2.365 60 K HA 0.024 4.344 4.320 0.000 0.000 0.199 60 K C 0.733 177.366 176.600 0.055 0.000 1.045 60 K CA 0.841 57.158 56.287 0.051 0.000 0.962 60 K CB -0.076 32.451 32.500 0.045 0.000 0.759 60 K HN 0.451 nan 8.250 nan 0.000 0.469 61 K N -0.392 120.037 120.400 0.049 0.000 2.487 61 K HA 0.026 4.346 4.320 0.000 0.000 0.192 61 K C 0.864 177.503 176.600 0.065 0.000 1.027 61 K CA 0.529 56.850 56.287 0.057 0.000 1.054 61 K CB 0.460 32.993 32.500 0.054 0.000 0.824 61 K HN 0.282 nan 8.250 nan 0.000 0.510 62 G N 1.600 110.435 108.800 0.059 0.000 2.143 62 G HA2 -0.300 3.660 3.960 0.000 0.000 0.249 62 G HA3 -0.300 3.660 3.960 0.000 0.000 0.249 62 G C -0.600 174.313 174.900 0.021 0.000 0.981 62 G CA -0.106 45.032 45.100 0.063 0.000 0.665 62 G HN 0.405 nan 8.290 nan 0.000 0.528 63 E N -0.210 119.971 120.200 -0.032 0.000 2.223 63 E HA 0.442 4.792 4.350 0.000 0.000 0.282 63 E C -0.109 176.328 176.600 -0.272 0.000 1.046 63 E CA -0.837 55.425 56.400 -0.230 0.000 0.857 63 E CB 0.778 30.423 29.700 -0.091 0.000 1.055 63 E HN 0.251 nan 8.360 nan 0.000 0.409 64 F N 3.971 123.488 119.950 -0.720 0.000 2.467 64 F HA 0.105 4.632 4.527 0.000 0.000 0.362 64 F C 0.282 175.990 175.800 -0.154 0.000 1.090 64 F CA -0.550 57.274 58.000 -0.293 0.000 1.202 64 F CB 0.461 39.377 39.000 -0.140 0.000 1.113 64 F HN 0.289 nan 8.300 nan 0.000 0.541 65 N N 5.343 123.657 118.700 -0.644 0.000 2.801 65 N HA 0.288 5.028 4.740 0.000 0.000 0.235 65 N C 0.506 175.653 175.510 -0.605 0.000 1.069 65 N CA 0.298 53.079 53.050 -0.448 0.000 0.946 65 N CB 0.957 39.292 38.487 -0.253 0.000 1.212 65 N HN 0.772 nan 8.380 nan 0.000 0.509 66 A N 5.077 127.626 122.820 -0.452 0.000 1.865 66 A HA -0.018 4.302 4.320 0.000 0.000 0.217 66 A C -0.513 176.997 177.584 -0.124 0.000 1.191 66 A CA 1.255 53.142 52.037 -0.250 0.000 0.623 66 A CB -1.186 17.868 19.000 0.090 0.000 0.826 66 A HN 0.514 nan 8.150 nan 0.000 0.444 67 P HA -0.183 nan 4.420 nan 0.000 0.216 67 P C 1.492 178.752 177.300 -0.068 0.000 1.150 67 P CA 1.843 64.914 63.100 -0.049 0.000 0.843 67 P CB 0.031 31.712 31.700 -0.032 0.000 0.787 68 K N 0.066 120.400 120.400 -0.110 0.000 2.103 68 K HA 0.015 4.335 4.320 0.000 0.000 0.204 68 K C 1.913 178.458 176.600 -0.093 0.000 1.052 68 K CA 1.438 57.670 56.287 -0.092 0.000 0.945 68 K CB -1.199 31.240 32.500 -0.102 0.000 0.722 68 K HN -0.071 nan 8.250 nan 0.000 0.443 69 A N 0.929 123.647 122.820 -0.170 0.000 1.877 69 A HA -0.114 4.206 4.320 0.000 0.000 0.216 69 A C 2.204 179.771 177.584 -0.027 0.000 1.186 69 A CA 1.667 53.642 52.037 -0.104 0.000 0.620 69 A CB -0.788 18.110 19.000 -0.170 0.000 0.822 69 A HN 0.318 nan 8.150 nan 0.000 0.443 70 L N -0.924 120.284 121.223 -0.027 0.000 2.083 70 L HA -0.213 4.128 4.340 0.000 0.000 0.209 70 L C 3.005 179.862 176.870 -0.021 0.000 1.083 70 L CA 1.156 55.989 54.840 -0.011 0.000 0.752 70 L CB -0.512 41.546 42.059 -0.002 0.000 0.899 70 L HN 0.463 nan 8.230 nan 0.000 0.433 71 A N -1.284 121.525 122.820 -0.017 0.000 2.067 71 A HA -0.130 4.190 4.320 0.000 0.000 0.217 71 A C 2.182 179.776 177.584 0.017 0.000 1.156 71 A CA 0.833 52.867 52.037 -0.005 0.000 0.683 71 A CB -0.145 18.859 19.000 0.007 0.000 0.808 71 A HN 0.333 nan 8.150 nan 0.000 0.455 72 Q N -0.272 119.544 119.800 0.028 0.000 2.269 72 Q HA 0.096 4.436 4.340 0.000 0.000 0.201 72 Q C 2.013 178.023 176.000 0.016 0.000 0.946 72 Q CA 0.499 56.354 55.803 0.087 0.000 0.877 72 Q CB -0.436 28.344 28.738 0.070 0.000 0.963 72 Q HN 0.713 nan 8.270 nan 0.000 0.472 73 L N 0.966 122.169 121.223 -0.033 0.000 2.034 73 L HA -0.245 4.095 4.340 0.000 0.000 0.217 73 L C -0.579 176.220 176.870 -0.119 0.000 1.077 73 L CA 1.783 56.584 54.840 -0.064 0.000 0.769 73 L CB -1.875 40.143 42.059 -0.067 0.000 0.890 73 L HN 0.164 nan 8.230 nan 0.000 0.435 74 P HA -0.163 nan 4.420 nan 0.000 0.221 74 P C 0.789 177.904 177.300 -0.309 0.000 1.145 74 P CA 1.577 64.497 63.100 -0.300 0.000 0.795 74 P CB -0.115 31.332 31.700 -0.421 0.000 0.775 75 H N -2.652 116.413 119.070 -0.008 0.000 2.551 75 H HA 0.223 4.780 4.556 0.000 0.000 0.271 75 H C 1.621 176.958 175.328 0.015 0.000 0.984 75 H CA 0.146 56.195 56.048 0.001 0.000 1.164 75 H CB -0.048 29.712 29.762 -0.003 0.000 1.437 75 H HN 0.096 nan 8.280 nan 0.000 0.550 76 L N -0.221 121.050 121.223 0.079 0.000 2.526 76 L HA 0.199 4.539 4.340 0.000 0.000 0.210 76 L C 0.308 177.243 176.870 0.109 0.000 1.048 76 L CA -0.101 54.792 54.840 0.089 0.000 0.852 76 L CB 0.569 42.660 42.059 0.053 0.000 1.128 76 L HN 0.093 nan 8.230 nan 0.000 0.482 77 V N -2.686 117.203 119.914 -0.042 0.000 2.823 77 V HA 0.639 4.759 4.120 0.000 0.000 0.312 77 V C -2.730 173.218 176.094 -0.243 0.000 1.072 77 V CA -2.223 59.916 62.300 -0.268 0.000 0.937 77 V CB 1.874 33.495 31.823 -0.336 0.000 1.013 77 V HN -0.138 nan 8.190 nan 0.000 0.430 78 P HA 0.332 nan 4.420 nan 0.000 0.272 78 P C -2.389 174.809 177.300 -0.170 0.000 1.240 78 P CA -1.494 61.488 63.100 -0.196 0.000 0.791 78 P CB 0.317 31.905 31.700 -0.187 0.000 0.978 79 P HA -0.189 nan 4.420 nan 0.000 0.216 79 P C 1.149 178.395 177.300 -0.091 0.000 1.150 79 P CA 1.679 64.726 63.100 -0.088 0.000 0.843 79 P CB -0.189 31.475 31.700 -0.060 0.000 0.787 80 E N -1.625 118.518 120.200 -0.095 0.000 2.331 80 E HA -0.104 4.246 4.350 0.000 0.000 0.199 80 E C 1.627 178.165 176.600 -0.103 0.000 1.008 80 E CA 1.109 57.459 56.400 -0.084 0.000 0.843 80 E CB -0.586 29.071 29.700 -0.072 0.000 0.761 80 E HN 0.345 nan 8.360 nan 0.000 0.507 81 M N -1.028 118.479 119.600 -0.156 0.000 2.306 81 M HA 0.177 4.657 4.480 0.000 0.000 0.292 81 M C 1.123 177.346 176.300 -0.129 0.000 1.018 81 M CA -0.164 55.037 55.300 -0.165 0.000 1.007 81 M CB 0.458 32.872 32.600 -0.310 0.000 1.510 81 M HN 0.091 nan 8.290 nan 0.000 0.537 82 M N 0.504 120.035 119.600 -0.115 0.000 2.065 82 M HA -0.188 4.293 4.480 0.000 0.000 0.259 82 M C 2.005 178.267 176.300 -0.063 0.000 1.069 82 M CA 1.993 57.238 55.300 -0.091 0.000 1.110 82 M CB -1.024 31.527 32.600 -0.082 0.000 1.328 82 M HN 0.199 nan 8.290 nan 0.000 0.405 83 E N 0.482 120.653 120.200 -0.050 0.000 2.051 83 E HA -0.183 4.167 4.350 0.000 0.000 0.192 83 E C 2.023 178.608 176.600 -0.025 0.000 0.991 83 E CA 1.537 57.918 56.400 -0.032 0.000 0.799 83 E CB -0.425 29.260 29.700 -0.026 0.000 0.748 83 E HN 0.422 nan 8.360 nan 0.000 0.449 84 M N -0.362 119.224 119.600 -0.024 0.000 2.108 84 M HA -0.202 4.278 4.480 0.000 0.000 0.261 84 M C 2.007 178.297 176.300 -0.018 0.000 1.066 84 M CA 2.010 57.304 55.300 -0.009 0.000 1.107 84 M CB -0.091 32.515 32.600 0.010 0.000 1.356 84 M HN 0.059 nan 8.290 nan 0.000 0.406 85 S N 0.217 115.894 115.700 -0.039 0.000 2.368 85 S HA -0.062 4.408 4.470 0.000 0.000 0.224 85 S C 1.768 176.331 174.600 -0.061 0.000 1.029 85 S CA 0.995 59.151 58.200 -0.073 0.000 0.988 85 S CB -0.341 62.804 63.200 -0.091 0.000 0.838 85 S HN 0.515 nan 8.310 nan 0.000 0.462 86 R N 1.331 121.810 120.500 -0.035 0.000 2.096 86 R HA -0.146 4.195 4.340 0.000 0.000 0.240 86 R C 2.460 178.767 176.300 0.012 0.000 1.139 86 R CA 1.642 57.738 56.100 -0.007 0.000 0.952 86 R CB -0.312 29.982 30.300 -0.011 0.000 0.854 86 R HN 0.361 nan 8.270 nan 0.000 0.436 87 K N 0.211 120.613 120.400 0.003 0.000 2.063 87 K HA -0.128 4.192 4.320 0.000 0.000 0.208 87 K C 2.070 178.686 176.600 0.027 0.000 1.048 87 K CA 1.903 58.197 56.287 0.012 0.000 0.928 87 K CB -0.027 32.474 32.500 0.002 0.000 0.713 87 K HN -0.005 nan 8.250 nan 0.000 0.442 88 S N 0.217 115.926 115.700 0.014 0.000 2.371 88 S HA -0.080 4.390 4.470 0.000 0.000 0.224 88 S C 1.898 176.596 174.600 0.163 0.000 1.029 88 S CA 1.065 59.297 58.200 0.053 0.000 0.978 88 S CB -0.101 63.082 63.200 -0.029 0.000 0.833 88 S HN 0.171 nan 8.310 nan 0.000 0.466 89 V N 1.754 121.736 119.914 0.113 0.000 2.250 89 V HA -0.233 3.887 4.120 0.000 0.000 0.250 89 V C 2.552 178.804 176.094 0.264 0.000 1.060 89 V CA 2.234 64.713 62.300 0.299 0.000 1.030 89 V CB -0.693 31.285 31.823 0.260 0.000 0.643 89 V HN 0.398 nan 8.190 nan 0.000 0.445 90 E N 0.435 120.726 120.200 0.152 0.000 2.058 90 E HA -0.180 4.170 4.350 0.000 0.000 0.194 90 E C 2.111 178.761 176.600 0.084 0.000 0.997 90 E CA 1.697 58.163 56.400 0.110 0.000 0.801 90 E CB -0.564 29.175 29.700 0.066 0.000 0.746 90 E HN 0.545 nan 8.360 nan 0.000 0.450 91 A N -0.951 121.906 122.820 0.062 0.000 2.067 91 A HA -0.106 4.214 4.320 0.000 0.000 0.219 91 A C 2.054 179.635 177.584 -0.005 0.000 1.158 91 A CA 1.355 53.403 52.037 0.019 0.000 0.661 91 A CB -0.270 18.728 19.000 -0.004 0.000 0.801 91 A HN 0.449 nan 8.150 nan 0.000 0.452 92 c N -0.936 117.674 118.600 0.017 0.000 3.336 92 c HA 0.183 4.753 4.570 0.000 0.000 0.291 92 c C 2.332 176.380 174.090 -0.070 0.000 1.363 92 c CA -0.055 56.207 56.329 -0.112 0.000 1.737 92 c CB -0.844 41.481 42.510 -0.307 0.000 2.274 92 c HN 0.812 nan 8.230 nan 0.000 0.663 93 R N 1.300 121.875 120.500 0.126 0.000 2.159 93 R HA -0.113 4.228 4.340 0.000 0.000 0.237 93 R C 0.550 177.015 176.300 0.275 0.000 1.131 93 R CA 1.840 58.141 56.100 0.336 0.000 0.982 93 R CB -0.385 30.110 30.300 0.326 0.000 0.868 93 R HN 0.340 nan 8.270 nan 0.000 0.453 94 D N 0.001 120.445 120.400 0.075 0.000 2.369 94 D HA 0.049 4.690 4.640 0.000 0.000 0.211 94 D C 1.045 177.264 176.300 -0.134 0.000 1.077 94 D CA 0.427 54.389 54.000 -0.063 0.000 0.842 94 D CB 0.450 41.217 40.800 -0.056 0.000 0.947 94 D HN 0.162 nan 8.370 nan 0.000 0.509 95 T N 0.557 115.073 114.554 -0.065 0.000 2.737 95 T HA -0.200 4.150 4.350 0.000 0.000 0.269 95 T C 1.806 176.541 174.700 0.058 0.000 1.040 95 T CA 1.332 63.406 62.100 -0.044 0.000 1.142 95 T CB -0.371 68.405 68.868 -0.153 0.000 0.861 95 T HN 0.490 nan 8.240 nan 0.000 0.456 96 H N 1.367 120.466 119.070 0.049 0.000 2.491 96 H HA 0.099 4.655 4.556 0.000 0.000 0.290 96 H C 1.655 177.063 175.328 0.134 0.000 1.050 96 H CA 0.881 57.001 56.048 0.120 0.000 1.309 96 H CB -0.263 29.562 29.762 0.105 0.000 1.392 96 H HN 0.315 nan 8.280 nan 0.000 0.554 97 K N 0.818 120.993 120.400 -0.375 0.000 2.362 97 K HA -0.078 4.242 4.320 0.000 0.000 0.200 97 K C 1.820 178.338 176.600 -0.136 0.000 1.046 97 K CA 0.758 56.903 56.287 -0.236 0.000 0.952 97 K CB 0.038 32.370 32.500 -0.280 0.000 0.753 97 K HN 0.551 nan 8.250 nan 0.000 0.466 98 Q N -0.376 119.339 119.800 -0.142 0.000 2.472 98 Q HA 0.055 4.395 4.340 0.000 0.000 0.208 98 Q C -0.256 175.340 176.000 -0.673 0.000 0.958 98 Q CA 0.528 56.105 55.803 -0.377 0.000 0.932 98 Q CB 0.163 28.633 28.738 -0.447 0.000 1.007 98 Q HN 0.119 nan 8.270 nan 0.000 0.508 99 F N -1.624 118.318 119.950 -0.014 0.000 2.603 99 F HA 0.318 4.845 4.527 0.000 0.000 0.317 99 F C 0.723 176.540 175.800 0.029 0.000 1.066 99 F CA -0.931 57.074 58.000 0.008 0.000 0.941 99 F CB 1.725 40.734 39.000 0.015 0.000 1.291 99 F HN -0.411 nan 8.300 nan 0.000 0.472 100 K N -0.471 120.054 120.400 0.208 0.000 2.329 100 K HA 0.092 4.412 4.320 0.000 0.000 0.198 100 K C 0.211 176.887 176.600 0.126 0.000 1.085 100 K CA 0.247 56.611 56.287 0.128 0.000 0.961 100 K CB 0.320 32.866 32.500 0.077 0.000 0.971 100 K HN 0.396 nan 8.250 nan 0.000 0.502 101 E N 0.727 121.006 120.200 0.131 0.000 2.283 101 E HA 0.018 4.368 4.350 0.000 0.000 0.278 101 E C 0.520 177.174 176.600 0.090 0.000 1.027 101 E CA 0.161 56.617 56.400 0.094 0.000 0.843 101 E CB 1.479 31.224 29.700 0.076 0.000 1.062 101 E HN 0.208 nan 8.360 nan 0.000 0.401 102 S N 3.083 118.831 115.700 0.079 0.000 2.368 102 S HA -0.184 4.286 4.470 0.000 0.000 0.225 102 S C 1.966 176.605 174.600 0.065 0.000 1.030 102 S CA 1.326 59.573 58.200 0.079 0.000 0.999 102 S CB -0.569 62.677 63.200 0.076 0.000 0.844 102 S HN 0.670 nan 8.310 nan 0.000 0.459 103 c N 1.718 120.350 118.600 0.054 0.000 2.446 103 c HA 0.047 4.617 4.570 0.000 0.000 0.277 103 c C 2.837 176.929 174.090 0.004 0.000 1.275 103 c CA 0.953 57.301 56.329 0.033 0.000 1.727 103 c CB -1.420 41.102 42.510 0.018 0.000 2.010 103 c HN 0.765 nan 8.230 nan 0.000 0.486 104 E N 0.615 120.802 120.200 -0.022 0.000 2.077 104 E HA -0.209 4.141 4.350 0.000 0.000 0.193 104 E C 2.351 178.847 176.600 -0.174 0.000 0.989 104 E CA 1.054 57.390 56.400 -0.107 0.000 0.800 104 E CB -0.076 29.562 29.700 -0.103 0.000 0.746 104 E HN 0.504 nan 8.360 nan 0.000 0.452 105 R N -0.254 120.223 120.500 -0.039 0.000 2.096 105 R HA -0.177 4.163 4.340 0.000 0.000 0.240 105 R C 2.396 178.665 176.300 -0.051 0.000 1.139 105 R CA 1.798 57.909 56.100 0.018 0.000 0.952 105 R CB -0.325 30.056 30.300 0.136 0.000 0.854 105 R HN 0.121 nan 8.270 nan 0.000 0.436 106 V N -0.271 119.634 119.914 -0.015 0.000 2.307 106 V HA -0.260 3.860 4.120 0.000 0.000 0.245 106 V C 1.873 177.880 176.094 -0.145 0.000 1.045 106 V CA 1.780 64.065 62.300 -0.024 0.000 1.024 106 V CB -0.709 31.159 31.823 0.075 0.000 0.651 106 V HN 0.330 nan 8.190 nan 0.000 0.449 107 Y N 1.276 121.448 120.300 -0.213 0.000 2.102 107 Y HA -0.321 4.229 4.550 0.000 0.000 0.280 107 Y C 2.722 178.397 175.900 -0.375 0.000 1.178 107 Y CA 2.167 60.106 58.100 -0.268 0.000 1.146 107 Y CB -0.234 38.083 38.460 -0.239 0.000 0.968 107 Y HN 0.229 nan 8.280 nan 0.000 0.504 108 Q N -0.772 118.749 119.800 -0.465 0.000 2.167 108 Q HA -0.129 4.212 4.340 0.000 0.000 0.202 108 Q C 2.193 177.812 176.000 -0.635 0.000 0.970 108 Q CA 1.864 57.311 55.803 -0.594 0.000 0.855 108 Q CB -0.592 27.711 28.738 -0.724 0.000 0.911 108 Q HN 0.523 nan 8.270 nan 0.000 0.438 109 T N 1.223 115.404 114.554 -0.621 0.000 2.812 109 T HA -0.050 4.300 4.350 0.000 0.000 0.264 109 T C 1.914 175.801 174.700 -1.355 0.000 1.042 109 T CA 1.272 62.836 62.100 -0.894 0.000 1.140 109 T CB -0.173 68.235 68.868 -0.766 0.000 0.870 109 T HN 0.390 nan 8.240 nan 0.000 0.445 110 A N 1.762 123.975 122.820 -1.011 0.000 1.902 110 A HA -0.118 4.202 4.320 0.000 0.000 0.217 110 A C 2.220 178.975 177.584 -1.381 0.000 1.181 110 A CA 1.973 53.444 52.037 -0.943 0.000 0.623 110 A CB -0.545 17.851 19.000 -1.006 0.000 0.818 110 A HN 0.491 nan 8.150 nan 0.000 0.443 111 K N -0.576 118.933 120.400 -1.486 0.000 2.057 111 K HA -0.196 4.124 4.320 0.000 0.000 0.207 111 K C 2.136 178.176 176.600 -0.933 0.000 1.049 111 K CA 1.598 57.026 56.287 -1.431 0.000 0.931 111 K CB -0.584 31.330 32.500 -0.978 0.000 0.714 111 K HN 0.501 nan 8.250 nan 0.000 0.440 112 c N 0.768 118.892 118.600 -0.793 0.000 2.401 112 c HA -0.150 4.420 4.570 0.000 0.000 0.276 112 c C 2.392 176.153 174.090 -0.549 0.000 1.233 112 c CA 0.740 56.714 56.329 -0.591 0.000 1.753 112 c CB -1.355 40.822 42.510 -0.555 0.000 2.029 112 c HN 0.559 nan 8.230 nan 0.000 0.478 113 F N 2.287 121.827 119.950 -0.684 0.000 2.095 113 F HA -0.096 4.431 4.527 0.000 0.000 0.298 113 F C 2.950 178.055 175.800 -1.159 0.000 1.104 113 F CA 1.810 59.329 58.000 -0.801 0.000 1.232 113 F CB -1.522 36.990 39.000 -0.813 0.000 0.987 113 F HN 0.414 nan 8.300 nan 0.000 0.475 114 S N -0.396 114.584 115.700 -1.200 0.000 2.399 114 S HA -0.198 4.272 4.470 0.000 0.000 0.231 114 S C 1.766 176.133 174.600 -0.388 0.000 1.022 114 S CA 1.552 59.222 58.200 -0.883 0.000 0.983 114 S CB -0.593 62.234 63.200 -0.621 0.000 0.803 114 S HN 0.545 nan 8.310 nan 0.000 0.480 115 E N 0.972 120.951 120.200 -0.368 0.000 2.190 115 E HA 0.120 4.471 4.350 0.000 0.000 0.191 115 E C 1.740 178.249 176.600 -0.150 0.000 0.978 115 E CA 0.484 56.764 56.400 -0.199 0.000 0.839 115 E CB -0.072 29.512 29.700 -0.193 0.000 0.787 115 E HN 0.573 nan 8.360 nan 0.000 0.473 116 N N 0.765 119.355 118.700 -0.183 0.000 2.422 116 N HA 0.042 4.782 4.740 0.000 0.000 0.181 116 N C 0.094 175.553 175.510 -0.085 0.000 1.080 116 N CA 0.016 52.998 53.050 -0.114 0.000 0.893 116 N CB 0.383 38.809 38.487 -0.103 0.000 0.973 116 N HN -0.018 nan 8.380 nan 0.000 0.456 117 A N 2.046 124.796 122.820 -0.116 0.000 2.524 117 A HA -0.006 4.314 4.320 0.000 0.000 0.250 117 A C 0.588 178.175 177.584 0.006 0.000 1.078 117 A CA -0.075 51.940 52.037 -0.037 0.000 0.761 117 A CB 0.115 19.121 19.000 0.009 0.000 1.012 117 A HN 0.220 nan 8.150 nan 0.000 0.500 118 D N 1.684 122.094 120.400 0.017 0.000 2.325 118 D HA 0.344 4.984 4.640 0.000 0.000 0.225 118 D C 0.606 176.926 176.300 0.034 0.000 1.096 118 D CA 0.696 54.707 54.000 0.019 0.000 0.844 118 D CB 0.081 40.886 40.800 0.009 0.000 0.925 118 D HN 0.606 nan 8.370 nan 0.000 0.513 119 G N -0.838 107.997 108.800 0.059 0.000 2.846 119 G HA2 0.318 4.278 3.960 0.000 0.000 0.299 119 G HA3 0.318 4.278 3.960 0.000 0.000 0.299 119 G C -1.241 173.731 174.900 0.120 0.000 1.242 119 G CA -0.916 44.227 45.100 0.072 0.000 0.800 119 G HN 0.063 nan 8.290 nan 0.000 0.538 120 Q N -0.183 119.691 119.800 0.122 0.000 2.311 120 Q HA 0.376 4.716 4.340 0.000 0.000 0.272 120 Q C -1.281 174.868 176.000 0.249 0.000 1.012 120 Q CA 0.244 56.147 55.803 0.167 0.000 0.891 120 Q CB 1.413 30.226 28.738 0.125 0.000 1.201 120 Q HN 0.373 nan 8.270 nan 0.000 0.391 121 F N 2.896 122.927 119.950 0.136 0.000 2.508 121 F HA 0.543 5.070 4.527 0.000 0.000 0.325 121 F C -0.896 175.060 175.800 0.260 0.000 1.090 121 F CA -0.912 57.196 58.000 0.180 0.000 0.945 121 F CB 1.137 40.241 39.000 0.174 0.000 1.156 121 F HN 0.410 nan 8.300 nan 0.000 0.463 122 M N 6.332 125.683 119.600 -0.414 0.000 2.326 122 M HA 0.227 4.707 4.480 0.000 0.000 0.306 122 M C -1.501 174.625 176.300 -0.291 0.000 1.054 122 M CA -0.475 54.719 55.300 -0.176 0.000 0.922 122 M CB 2.341 34.962 32.600 0.034 0.000 1.632 122 M HN 0.624 nan 8.290 nan 0.000 0.436 123 W N 4.603 125.800 121.300 -0.172 0.000 2.606 123 W HA 0.496 5.156 4.660 0.000 0.000 0.332 123 W C -2.886 173.645 176.519 0.020 0.000 1.052 123 W CA -1.639 55.695 57.345 -0.017 0.000 1.223 123 W CB 1.869 31.494 29.460 0.274 0.000 1.383 123 W HN 0.361 nan 8.180 nan 0.000 0.524 124 P HA 0.000 nan 4.420 nan 0.000 0.216 124 P CA 0.000 62.975 63.100 -0.208 0.000 0.800 124 P CB 0.000 31.464 31.700 -0.393 0.000 0.726