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 1qvn_1_D DATA FIRST_RESID 4 DATA SEQUENCE SSSTKKTQLQ LEHLLLDLQM ILNGINNYKN PKLTRMLTFK FYMPKKATEL DATA SEQUENCE KHLQcLEEEL KPLEEALNLA QXXXXXXRPR DLISNINVIV LELKGSETTF DATA SEQUENCE McEYADETAT IVEFLNRWIT FCQSIISTL 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.598 174.600 -0.004 0.000 1.055 4 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 4 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 5 S N 0.889 116.587 115.700 -0.003 0.000 2.402 5 S HA 0.086 4.555 4.470 -0.001 0.000 0.229 5 S C 1.871 176.469 174.600 -0.002 0.000 1.021 5 S CA 1.854 60.052 58.200 -0.003 0.000 0.974 5 S CB -0.714 62.484 63.200 -0.003 0.000 0.800 5 S HN 0.782 nan 8.310 nan 0.000 0.484 6 S N 0.567 116.266 115.700 -0.001 0.000 2.383 6 S HA -0.060 4.409 4.470 -0.001 0.000 0.227 6 S C 2.143 176.743 174.600 0.000 0.000 1.026 6 S CA 1.696 59.896 58.200 0.001 0.000 0.981 6 S CB -0.358 62.843 63.200 0.002 0.000 0.818 6 S HN 0.731 nan 8.310 nan 0.000 0.472 7 T N 0.993 115.545 114.554 -0.002 0.000 2.904 7 T HA -0.002 4.348 4.350 -0.001 0.000 0.267 7 T C 1.794 176.491 174.700 -0.005 0.000 1.059 7 T CA 1.112 63.209 62.100 -0.004 0.000 1.137 7 T CB -0.125 68.739 68.868 -0.007 0.000 0.879 7 T HN 0.238 nan 8.240 nan 0.000 0.467 8 K N 1.461 121.858 120.400 -0.005 0.000 2.148 8 K HA 0.013 4.332 4.320 -0.001 0.000 0.204 8 K C 2.211 178.809 176.600 -0.004 0.000 1.050 8 K CA 1.103 57.387 56.287 -0.006 0.000 0.942 8 K CB -0.053 32.443 32.500 -0.007 0.000 0.724 8 K HN 0.174 nan 8.250 nan 0.000 0.446 9 K N -0.573 119.826 120.400 -0.002 0.000 2.057 9 K HA -0.079 4.240 4.320 -0.001 0.000 0.206 9 K C 1.638 178.243 176.600 0.008 0.000 1.050 9 K CA 1.953 58.241 56.287 0.001 0.000 0.935 9 K CB -0.208 32.294 32.500 0.002 0.000 0.715 9 K HN 0.102 nan 8.250 nan 0.000 0.439 10 T N 0.768 115.326 114.554 0.008 0.000 2.788 10 T HA -0.164 4.185 4.350 -0.001 0.000 0.268 10 T C 1.706 176.411 174.700 0.008 0.000 1.044 10 T CA 1.182 63.289 62.100 0.011 0.000 1.139 10 T CB -0.139 68.733 68.868 0.006 0.000 0.867 10 T HN 0.345 nan 8.240 nan 0.000 0.454 11 Q N 0.236 120.036 119.800 0.000 0.000 2.084 11 Q HA -0.037 4.302 4.340 -0.001 0.000 0.202 11 Q C 2.283 178.288 176.000 0.008 0.000 0.978 11 Q CA 1.143 56.945 55.803 -0.003 0.000 0.844 11 Q CB -0.206 28.527 28.738 -0.008 0.000 0.898 11 Q HN 0.499 nan 8.270 nan 0.000 0.426 12 L N -0.049 121.180 121.223 0.010 0.000 2.109 12 L HA -0.173 4.166 4.340 -0.001 0.000 0.207 12 L C 2.512 179.410 176.870 0.046 0.000 1.086 12 L CA 0.905 55.755 54.840 0.016 0.000 0.760 12 L CB -0.233 41.823 42.059 -0.006 0.000 0.910 12 L HN 0.252 nan 8.230 nan 0.000 0.437 13 Q N -0.006 119.822 119.800 0.047 0.000 2.050 13 Q HA -0.201 4.138 4.340 -0.001 0.000 0.202 13 Q C 2.330 178.384 176.000 0.089 0.000 0.980 13 Q CA 1.594 57.443 55.803 0.077 0.000 0.840 13 Q CB -0.074 28.698 28.738 0.057 0.000 0.898 13 Q HN 0.429 nan 8.270 nan 0.000 0.424 14 L N 0.034 121.292 121.223 0.059 0.000 2.093 14 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 14 L C 2.134 179.038 176.870 0.057 0.000 1.085 14 L CA 1.163 56.035 54.840 0.053 0.000 0.755 14 L CB -0.147 41.920 42.059 0.013 0.000 0.904 14 L HN 0.229 nan 8.230 nan 0.000 0.435 15 E N -1.264 118.971 120.200 0.058 0.000 2.150 15 E HA -0.248 4.101 4.350 -0.001 0.000 0.193 15 E C 2.036 178.703 176.600 0.111 0.000 0.985 15 E CA 0.846 57.284 56.400 0.063 0.000 0.814 15 E CB -0.016 29.712 29.700 0.047 0.000 0.752 15 E HN 0.520 nan 8.360 nan 0.000 0.466 16 H N -0.194 118.882 119.070 0.009 0.000 2.363 16 H HA -0.086 4.470 4.556 -0.001 0.000 0.301 16 H C 2.278 177.614 175.328 0.013 0.000 1.074 16 H CA 0.830 56.884 56.048 0.009 0.000 1.354 16 H CB 0.260 30.027 29.762 0.008 0.000 1.397 16 H HN 0.129 nan 8.280 nan 0.000 0.516 17 L N 1.320 122.544 121.223 0.001 0.000 2.046 17 L HA -0.142 4.197 4.340 -0.001 0.000 0.208 17 L C 2.402 179.252 176.870 -0.034 0.000 1.077 17 L CA 1.304 56.112 54.840 -0.053 0.000 0.747 17 L CB -0.823 41.243 42.059 0.013 0.000 0.896 17 L HN 0.340 nan 8.230 nan 0.000 0.432 18 L N -1.142 120.089 121.223 0.014 0.000 2.093 18 L HA -0.152 4.187 4.340 -0.001 0.000 0.208 18 L C 2.250 179.119 176.870 -0.001 0.000 1.085 18 L CA 1.767 56.621 54.840 0.024 0.000 0.755 18 L CB -0.855 41.227 42.059 0.038 0.000 0.904 18 L HN 0.325 nan 8.230 nan 0.000 0.435 19 L N -0.614 120.606 121.223 -0.006 0.000 2.056 19 L HA -0.186 4.153 4.340 -0.001 0.000 0.207 19 L C 2.112 178.953 176.870 -0.048 0.000 1.078 19 L CA 1.739 56.574 54.840 -0.008 0.000 0.749 19 L CB -0.569 41.512 42.059 0.038 0.000 0.901 19 L HN 0.364 nan 8.230 nan 0.000 0.433 20 D N -0.055 120.277 120.400 -0.113 0.000 2.117 20 D HA -0.178 4.461 4.640 -0.001 0.000 0.197 20 D C 2.309 178.566 176.300 -0.071 0.000 0.987 20 D CA 1.158 55.083 54.000 -0.126 0.000 0.829 20 D CB -0.154 40.523 40.800 -0.205 0.000 0.961 20 D HN 0.308 nan 8.370 nan 0.000 0.460 21 L N 0.410 121.599 121.223 -0.057 0.000 2.141 21 L HA -0.136 4.203 4.340 -0.001 0.000 0.209 21 L C 2.471 179.322 176.870 -0.031 0.000 1.094 21 L CA 0.916 55.733 54.840 -0.037 0.000 0.763 21 L CB -0.356 41.688 42.059 -0.026 0.000 0.908 21 L HN -0.009 nan 8.230 nan 0.000 0.437 22 Q N -0.590 119.194 119.800 -0.027 0.000 2.167 22 Q HA -0.176 4.164 4.340 -0.001 0.000 0.202 22 Q C 2.306 178.287 176.000 -0.033 0.000 0.970 22 Q CA 1.364 57.152 55.803 -0.025 0.000 0.855 22 Q CB -0.062 28.667 28.738 -0.015 0.000 0.911 22 Q HN 0.520 nan 8.270 nan 0.000 0.438 23 M N -0.177 119.402 119.600 -0.034 0.000 2.200 23 M HA -0.124 4.355 4.480 -0.001 0.000 0.265 23 M C 1.866 178.141 176.300 -0.043 0.000 1.066 23 M CA 1.204 56.484 55.300 -0.033 0.000 1.127 23 M CB 0.096 32.679 32.600 -0.028 0.000 1.379 23 M HN 0.187 nan 8.290 nan 0.000 0.420 24 I N -0.511 120.033 120.570 -0.043 0.000 2.202 24 I HA -0.277 3.892 4.170 -0.001 0.000 0.242 24 I C 2.252 178.320 176.117 -0.082 0.000 1.091 24 I CA 0.794 62.066 61.300 -0.047 0.000 1.368 24 I CB -0.373 37.611 38.000 -0.027 0.000 1.058 24 I HN 0.250 nan 8.210 nan 0.000 0.410 25 L N 1.268 122.447 121.223 -0.072 0.000 2.046 25 L HA -0.212 4.127 4.340 -0.001 0.000 0.208 25 L C 2.150 178.948 176.870 -0.120 0.000 1.077 25 L CA 1.923 56.710 54.840 -0.088 0.000 0.747 25 L CB -0.866 41.159 42.059 -0.057 0.000 0.896 25 L HN 0.213 nan 8.230 nan 0.000 0.432 26 N N -0.337 118.306 118.700 -0.095 0.000 2.104 26 N HA -0.144 4.595 4.740 -0.001 0.000 0.190 26 N C 1.859 177.284 175.510 -0.141 0.000 1.024 26 N CA 1.634 54.627 53.050 -0.094 0.000 0.853 26 N CB -0.574 37.878 38.487 -0.058 0.000 1.008 26 N HN 0.444 nan 8.380 nan 0.000 0.424 27 G N 0.129 108.831 108.800 -0.163 0.000 2.408 27 G HA2 -0.130 3.829 3.960 -0.001 0.000 0.217 27 G HA3 -0.130 3.829 3.960 -0.001 0.000 0.217 27 G C 1.583 176.135 174.900 -0.580 0.000 1.150 27 G CA 0.580 45.548 45.100 -0.220 0.000 0.776 27 G HN 0.370 nan 8.290 nan 0.000 0.542 28 I N 1.023 121.197 120.570 -0.659 0.000 2.394 28 I HA -0.136 4.033 4.170 -0.001 0.000 0.251 28 I C 2.298 178.010 176.117 -0.675 0.000 1.136 28 I CA 0.569 61.234 61.300 -1.058 0.000 1.425 28 I CB -0.105 37.640 38.000 -0.426 0.000 1.079 28 I HN 0.070 nan 8.210 nan 0.000 0.425 29 N N 1.120 119.616 118.700 -0.340 0.000 2.270 29 N HA -0.148 4.591 4.740 -0.001 0.000 0.181 29 N C 1.743 177.184 175.510 -0.115 0.000 1.016 29 N CA 1.537 54.489 53.050 -0.163 0.000 0.870 29 N CB -0.845 37.583 38.487 -0.100 0.000 0.979 29 N HN 0.515 nan 8.380 nan 0.000 0.431 30 N N 0.528 119.137 118.700 -0.150 0.000 2.512 30 N HA -0.103 4.636 4.740 -0.001 0.000 0.183 30 N C 0.213 175.783 175.510 0.099 0.000 1.073 30 N CA 0.338 53.370 53.050 -0.030 0.000 0.911 30 N CB -0.574 37.900 38.487 -0.021 0.000 0.964 30 N HN 0.059 nan 8.380 nan 0.000 0.447 31 Y N 1.655 121.961 120.300 0.009 0.000 2.610 31 Y HA 0.170 4.720 4.550 -0.000 0.000 0.332 31 Y C 1.099 177.005 175.900 0.011 0.000 1.201 31 Y CA -0.970 57.136 58.100 0.010 0.000 1.465 31 Y CB 0.236 38.703 38.460 0.013 0.000 1.283 31 Y HN 0.190 nan 8.280 nan 0.000 0.563 32 K N 1.785 122.286 120.400 0.167 0.000 2.276 32 K HA -0.082 4.237 4.320 -0.001 0.000 0.259 32 K C 1.166 177.815 176.600 0.083 0.000 1.001 32 K CA -0.133 56.208 56.287 0.090 0.000 0.927 32 K CB 0.582 33.112 32.500 0.050 0.000 0.969 32 K HN 0.622 nan 8.250 nan 0.000 0.490 33 N N 2.286 121.022 118.700 0.059 0.000 2.049 33 N HA -0.170 4.569 4.740 -0.001 0.000 0.198 33 N C -1.187 174.350 175.510 0.045 0.000 1.030 33 N CA 2.057 55.138 53.050 0.051 0.000 0.870 33 N CB -0.837 37.672 38.487 0.036 0.000 1.045 33 N HN 0.375 nan 8.380 nan 0.000 0.434 34 P HA -0.172 nan 4.420 nan 0.000 0.215 34 P C 1.220 178.528 177.300 0.012 0.000 1.157 34 P CA 1.460 64.570 63.100 0.017 0.000 0.874 34 P CB -0.021 31.681 31.700 0.005 0.000 0.790 35 K N -0.809 119.592 120.400 0.001 0.000 2.057 35 K HA -0.126 4.193 4.320 -0.001 0.000 0.207 35 K C 1.965 178.588 176.600 0.039 0.000 1.049 35 K CA 1.092 57.349 56.287 -0.049 0.000 0.931 35 K CB -0.913 31.491 32.500 -0.159 0.000 0.714 35 K HN 0.065 nan 8.250 nan 0.000 0.440 36 L N 1.142 122.441 121.223 0.128 0.000 2.056 36 L HA -0.123 4.216 4.340 -0.001 0.000 0.207 36 L C 2.054 178.995 176.870 0.119 0.000 1.078 36 L CA 1.845 56.793 54.840 0.180 0.000 0.749 36 L CB -0.769 41.383 42.059 0.156 0.000 0.901 36 L HN 0.111 nan 8.230 nan 0.000 0.433 37 T N -0.588 114.014 114.554 0.080 0.000 2.746 37 T HA -0.138 4.211 4.350 -0.001 0.000 0.267 37 T C 2.029 176.768 174.700 0.065 0.000 1.039 37 T CA 1.109 63.247 62.100 0.063 0.000 1.142 37 T CB -0.175 68.719 68.868 0.043 0.000 0.866 37 T HN 0.211 nan 8.240 nan 0.000 0.444 38 R N 0.377 120.912 120.500 0.059 0.000 2.119 38 R HA 0.213 4.552 4.340 -0.001 0.000 0.222 38 R C 2.399 178.760 176.300 0.102 0.000 1.088 38 R CA 0.566 56.702 56.100 0.060 0.000 0.984 38 R CB -0.492 29.829 30.300 0.035 0.000 0.884 38 R HN 0.351 nan 8.270 nan 0.000 0.447 39 M N 0.455 120.126 119.600 0.119 0.000 2.159 39 M HA -0.094 4.385 4.480 -0.001 0.000 0.263 39 M C 1.986 178.408 176.300 0.204 0.000 1.063 39 M CA 1.319 56.722 55.300 0.172 0.000 1.110 39 M CB -0.474 32.258 32.600 0.221 0.000 1.374 39 M HN 0.058 nan 8.290 nan 0.000 0.411 40 L N -0.286 121.033 121.223 0.160 0.000 2.552 40 L HA -0.102 4.237 4.340 -0.001 0.000 0.227 40 L C 2.157 179.111 176.870 0.140 0.000 1.146 40 L CA 0.971 55.901 54.840 0.149 0.000 0.858 40 L CB -0.591 41.532 42.059 0.107 0.000 0.969 40 L HN 0.395 nan 8.230 nan 0.000 0.451 41 T N -3.871 110.761 114.554 0.129 0.000 3.067 41 T HA -0.060 4.289 4.350 -0.001 0.000 0.257 41 T C 0.604 175.346 174.700 0.070 0.000 1.105 41 T CA -0.191 61.954 62.100 0.076 0.000 1.104 41 T CB -0.296 68.592 68.868 0.034 0.000 0.925 41 T HN -0.006 nan 8.240 nan 0.000 0.498 42 F N 3.578 123.537 119.950 0.014 0.000 2.519 42 F HA 0.363 4.887 4.527 -0.005 0.000 0.375 42 F C 0.278 176.041 175.800 -0.062 0.000 1.084 42 F CA -0.906 57.063 58.000 -0.051 0.000 1.147 42 F CB 0.266 39.269 39.000 0.005 0.000 1.088 42 F HN -0.191 nan 8.300 nan 0.000 0.555 43 K N 6.722 126.995 120.400 -0.212 0.000 2.172 43 K HA 0.333 4.652 4.320 -0.001 0.000 0.276 43 K C -1.064 175.322 176.600 -0.358 0.000 1.013 43 K CA -0.261 55.930 56.287 -0.161 0.000 0.913 43 K CB 0.898 33.246 32.500 -0.253 0.000 1.055 43 K HN 0.423 nan 8.250 nan 0.000 0.461 44 F N 1.444 121.308 119.950 -0.144 0.000 2.532 44 F HA 0.296 4.824 4.527 0.000 0.000 0.321 44 F C 0.120 175.844 175.800 -0.126 0.000 1.089 44 F CA -0.975 56.901 58.000 -0.205 0.000 0.926 44 F CB 1.079 39.891 39.000 -0.314 0.000 1.168 44 F HN 0.325 nan 8.300 nan 0.000 0.459 45 Y N 3.168 123.560 120.300 0.152 0.000 2.346 45 Y HA 0.356 4.905 4.550 -0.002 0.000 0.330 45 Y C 0.283 176.432 175.900 0.415 0.000 1.178 45 Y CA -0.459 57.712 58.100 0.118 0.000 1.331 45 Y CB 0.589 38.887 38.460 -0.270 0.000 1.253 45 Y HN 0.228 nan 8.280 nan 0.000 0.529 46 M N 5.244 125.187 119.600 0.572 0.000 2.528 46 M HA 0.364 4.843 4.480 -0.001 0.000 0.321 46 M C -2.673 173.873 176.300 0.410 0.000 1.153 46 M CA -2.396 53.169 55.300 0.442 0.000 0.951 46 M CB 1.861 34.602 32.600 0.234 0.000 1.705 46 M HN 0.325 nan 8.290 nan 0.000 0.451 47 P HA 0.217 nan 4.420 nan 0.000 0.271 47 P C 0.245 177.505 177.300 -0.066 0.000 1.218 47 P CA 0.127 63.229 63.100 0.004 0.000 0.780 47 P CB 0.546 32.149 31.700 -0.162 0.000 0.901 48 K N 3.074 123.414 120.400 -0.101 0.000 2.031 48 K HA -0.066 4.253 4.320 -0.001 0.000 0.205 48 K C 1.181 177.681 176.600 -0.165 0.000 1.049 48 K CA 1.435 57.665 56.287 -0.096 0.000 0.939 48 K CB -0.418 32.035 32.500 -0.079 0.000 0.717 48 K HN 0.515 nan 8.250 nan 0.000 0.438 49 K N -0.676 119.549 120.400 -0.291 0.000 2.397 49 K HA 0.622 4.941 4.320 -0.001 0.000 0.253 49 K C -1.770 174.481 176.600 -0.582 0.000 0.932 49 K CA -0.360 55.698 56.287 -0.382 0.000 0.795 49 K CB 2.133 34.401 32.500 -0.387 0.000 1.159 49 K HN 0.239 nan 8.250 nan 0.000 0.424 50 A N 2.863 125.517 122.820 -0.277 0.000 3.030 50 A HA 0.274 4.594 4.320 -0.001 0.000 0.335 50 A C 0.120 177.894 177.584 0.318 0.000 1.089 50 A CA -0.452 51.564 52.037 -0.035 0.000 0.807 50 A CB 0.084 18.941 19.000 -0.239 0.000 1.099 50 A HN 0.835 nan 8.150 nan 0.000 0.474 51 T N -2.725 112.105 114.554 0.459 0.000 2.966 51 T HA 0.329 4.678 4.350 -0.001 0.000 0.254 51 T C 0.416 175.277 174.700 0.268 0.000 0.961 51 T CA 0.249 62.528 62.100 0.298 0.000 0.915 51 T CB 0.231 69.205 68.868 0.176 0.000 1.186 51 T HN 0.460 nan 8.240 nan 0.000 0.505 52 E N 0.127 120.538 120.200 0.352 0.000 2.299 52 E HA 0.547 4.896 4.350 -0.001 0.000 0.260 52 E C 0.342 177.004 176.600 0.103 0.000 0.944 52 E CA -0.765 55.646 56.400 0.019 0.000 0.815 52 E CB 2.160 31.680 29.700 -0.300 0.000 1.252 52 E HN -0.055 nan 8.360 nan 0.000 0.418 53 L N 1.313 122.541 121.223 0.008 0.000 2.156 53 L HA -0.145 4.194 4.340 -0.001 0.000 0.208 53 L C 2.264 179.109 176.870 -0.043 0.000 1.095 53 L CA 1.374 56.272 54.840 0.096 0.000 0.770 53 L CB -0.330 41.752 42.059 0.039 0.000 0.914 53 L HN 0.540 nan 8.230 nan 0.000 0.439 54 K N -1.056 119.129 120.400 -0.359 0.000 2.283 54 K HA -0.191 4.128 4.320 -0.001 0.000 0.202 54 K C 1.432 177.698 176.600 -0.557 0.000 1.048 54 K CA 1.423 57.230 56.287 -0.800 0.000 0.948 54 K CB -0.486 31.189 32.500 -1.375 0.000 0.742 54 K HN 0.406 nan 8.250 nan 0.000 0.458 55 H N 0.401 119.364 119.070 -0.178 0.000 2.563 55 H HA 0.086 4.641 4.556 -0.002 0.000 0.272 55 H C 1.464 176.773 175.328 -0.032 0.000 1.005 55 H CA 0.237 56.235 56.048 -0.083 0.000 1.171 55 H CB 0.019 29.765 29.762 -0.027 0.000 1.351 55 H HN 0.088 nan 8.280 nan 0.000 0.602 56 L N 0.513 121.755 121.223 0.030 0.000 2.456 56 L HA -0.166 4.173 4.340 -0.001 0.000 0.224 56 L C 2.224 179.031 176.870 -0.106 0.000 1.148 56 L CA 0.730 55.501 54.840 -0.115 0.000 0.825 56 L CB -0.134 41.918 42.059 -0.012 0.000 0.937 56 L HN 0.439 nan 8.230 nan 0.000 0.450 57 Q N -1.138 118.700 119.800 0.062 0.000 2.224 57 Q HA -0.208 4.132 4.340 -0.001 0.000 0.203 57 Q C 2.403 178.451 176.000 0.080 0.000 0.970 57 Q CA 1.336 57.208 55.803 0.115 0.000 0.865 57 Q CB -0.114 28.788 28.738 0.274 0.000 0.922 57 Q HN 0.610 nan 8.270 nan 0.000 0.445 58 c N 0.039 118.692 118.600 0.088 0.000 2.425 58 c HA -0.150 4.420 4.570 -0.001 0.000 0.277 58 c C 2.621 176.853 174.090 0.236 0.000 1.280 58 c CA 0.502 56.959 56.329 0.212 0.000 1.744 58 c CB -0.931 41.781 42.510 0.337 0.000 1.989 58 c HN 0.480 nan 8.230 nan 0.000 0.491 59 L N 1.037 122.071 121.223 -0.314 0.000 2.072 59 L HA -0.039 4.300 4.340 -0.001 0.000 0.205 59 L C 2.476 179.238 176.870 -0.181 0.000 1.079 59 L CA 1.888 56.339 54.840 -0.648 0.000 0.752 59 L CB -0.944 40.115 42.059 -1.666 0.000 0.906 59 L HN 0.343 nan 8.230 nan 0.000 0.436 60 E N -0.230 119.894 120.200 -0.127 0.000 2.058 60 E HA -0.285 4.065 4.350 -0.001 0.000 0.194 60 E C 1.984 178.620 176.600 0.061 0.000 0.997 60 E CA 1.835 58.223 56.400 -0.020 0.000 0.801 60 E CB -0.051 29.652 29.700 0.005 0.000 0.746 60 E HN 0.652 nan 8.360 nan 0.000 0.450 61 E N -0.163 120.110 120.200 0.121 0.000 2.204 61 E HA -0.129 4.220 4.350 -0.001 0.000 0.194 61 E C 1.399 178.112 176.600 0.189 0.000 0.989 61 E CA 0.546 57.044 56.400 0.163 0.000 0.824 61 E CB 0.163 30.004 29.700 0.235 0.000 0.756 61 E HN 0.135 nan 8.360 nan 0.000 0.477 62 E N 0.247 120.596 120.200 0.248 0.000 2.437 62 E HA 0.035 4.384 4.350 -0.001 0.000 0.189 62 E C 1.507 178.243 176.600 0.227 0.000 1.054 62 E CA 0.012 56.576 56.400 0.274 0.000 0.874 62 E CB 0.334 30.305 29.700 0.452 0.000 1.011 62 E HN 0.333 nan 8.360 nan 0.000 0.474 63 L N 0.051 121.369 121.223 0.158 0.000 2.179 63 L HA -0.057 4.283 4.340 -0.001 0.000 0.208 63 L C 2.390 179.316 176.870 0.093 0.000 1.096 63 L CA 0.714 55.627 54.840 0.120 0.000 0.779 63 L CB -0.048 42.049 42.059 0.063 0.000 0.922 63 L HN -0.056 nan 8.230 nan 0.000 0.443 64 K N 0.246 120.693 120.400 0.079 0.000 2.062 64 K HA -0.085 4.235 4.320 -0.001 0.000 0.205 64 K C -0.348 176.283 176.600 0.051 0.000 1.051 64 K CA 1.167 57.488 56.287 0.056 0.000 0.941 64 K CB -1.066 31.463 32.500 0.048 0.000 0.719 64 K HN 0.232 nan 8.250 nan 0.000 0.440 65 P HA -0.134 nan 4.420 nan 0.000 0.217 65 P C 1.425 178.698 177.300 -0.045 0.000 1.150 65 P CA 0.718 63.831 63.100 0.021 0.000 0.832 65 P CB 0.035 31.684 31.700 -0.085 0.000 0.787 66 L N 0.429 121.743 121.223 0.152 0.000 2.046 66 L HA -0.148 4.191 4.340 -0.001 0.000 0.208 66 L C 2.228 179.109 176.870 0.017 0.000 1.077 66 L CA 1.961 56.911 54.840 0.184 0.000 0.747 66 L CB -1.289 40.886 42.059 0.193 0.000 0.896 66 L HN -0.066 nan 8.230 nan 0.000 0.432 67 E N -0.608 119.603 120.200 0.018 0.000 2.072 67 E HA -0.254 4.095 4.350 -0.001 0.000 0.191 67 E C 2.028 178.608 176.600 -0.033 0.000 0.985 67 E CA 1.364 57.763 56.400 -0.001 0.000 0.801 67 E CB -0.071 29.638 29.700 0.016 0.000 0.750 67 E HN 0.654 nan 8.360 nan 0.000 0.452 68 E N -0.134 120.041 120.200 -0.041 0.000 2.110 68 E HA -0.187 4.162 4.350 -0.001 0.000 0.193 68 E C 1.919 178.431 176.600 -0.145 0.000 0.988 68 E CA 0.915 57.297 56.400 -0.030 0.000 0.804 68 E CB -0.063 29.682 29.700 0.076 0.000 0.745 68 E HN 0.324 nan 8.360 nan 0.000 0.458 69 A N 0.693 123.243 122.820 -0.451 0.000 1.898 69 A HA -0.110 4.210 4.320 -0.001 0.000 0.216 69 A C 2.092 179.542 177.584 -0.223 0.000 1.181 69 A CA 0.888 52.521 52.037 -0.673 0.000 0.620 69 A CB -0.440 17.919 19.000 -1.068 0.000 0.819 69 A HN 0.144 nan 8.150 nan 0.000 0.442 70 L N -0.626 120.527 121.223 -0.116 0.000 2.291 70 L HA -0.105 4.234 4.340 -0.001 0.000 0.214 70 L C 2.124 178.986 176.870 -0.013 0.000 1.120 70 L CA 0.984 55.813 54.840 -0.018 0.000 0.799 70 L CB -0.450 41.614 42.059 0.009 0.000 0.925 70 L HN 0.473 nan 8.230 nan 0.000 0.446 71 N N -0.345 118.337 118.700 -0.029 0.000 2.270 71 N HA -0.086 4.654 4.740 -0.001 0.000 0.181 71 N C 1.874 177.374 175.510 -0.017 0.000 1.016 71 N CA 0.557 53.599 53.050 -0.014 0.000 0.870 71 N CB 0.104 38.587 38.487 -0.007 0.000 0.979 71 N HN 0.246 nan 8.380 nan 0.000 0.431 72 L N 0.283 121.492 121.223 -0.023 0.000 2.093 72 L HA 0.011 4.350 4.340 -0.001 0.000 0.208 72 L C 0.998 177.839 176.870 -0.048 0.000 1.085 72 L CA 0.225 55.057 54.840 -0.014 0.000 0.755 72 L CB -0.204 41.868 42.059 0.022 0.000 0.904 72 L HN 0.099 nan 8.230 nan 0.000 0.435 73 A N 0.556 123.334 122.820 -0.070 0.000 3.078 73 A HA 0.470 4.789 4.320 -0.001 0.000 0.279 73 A C 0.636 178.153 177.584 -0.112 0.000 1.594 73 A CA -0.059 51.883 52.037 -0.159 0.000 1.301 73 A CB -0.747 18.121 19.000 -0.219 0.000 1.162 73 A HN 0.356 nan 8.150 nan 0.000 0.585 82 P HA -0.073 nan 4.420 nan 0.000 0.222 82 P C 1.123 178.429 177.300 0.011 0.000 1.147 82 P CA 0.639 63.747 63.100 0.013 0.000 0.790 82 P CB 0.324 32.031 31.700 0.012 0.000 0.780 83 R N -0.018 120.488 120.500 0.011 0.000 2.073 83 R HA -0.077 4.262 4.340 -0.001 0.000 0.229 83 R C 1.308 177.614 176.300 0.011 0.000 1.120 83 R CA 1.429 57.535 56.100 0.011 0.000 0.967 83 R CB -0.332 29.974 30.300 0.010 0.000 0.862 83 R HN 0.221 nan 8.270 nan 0.000 0.436 84 D N 0.402 120.809 120.400 0.011 0.000 2.213 84 D HA -0.125 4.515 4.640 -0.001 0.000 0.205 84 D C 1.887 178.193 176.300 0.010 0.000 0.961 84 D CA 0.448 54.455 54.000 0.012 0.000 0.853 84 D CB -0.042 40.766 40.800 0.014 0.000 0.967 84 D HN 0.123 nan 8.370 nan 0.000 0.496 85 L N 1.030 122.257 121.223 0.007 0.000 2.056 85 L HA -0.117 4.223 4.340 -0.001 0.000 0.207 85 L C 1.989 178.855 176.870 -0.006 0.000 1.078 85 L CA 1.118 55.957 54.840 -0.001 0.000 0.749 85 L CB -0.159 41.900 42.059 -0.001 0.000 0.901 85 L HN -0.109 nan 8.230 nan 0.000 0.433 86 I N -1.220 119.352 120.570 0.003 0.000 2.439 86 I HA -0.167 4.002 4.170 -0.001 0.000 0.251 86 I C 2.660 178.780 176.117 0.004 0.000 1.139 86 I CA 1.354 62.657 61.300 0.005 0.000 1.438 86 I CB -1.458 36.552 38.000 0.016 0.000 1.085 86 I HN 0.322 nan 8.210 nan 0.000 0.427 87 S N 1.212 116.917 115.700 0.007 0.000 2.382 87 S HA -0.171 4.298 4.470 -0.001 0.000 0.228 87 S C 1.808 176.413 174.600 0.009 0.000 1.027 87 S CA 1.543 59.749 58.200 0.009 0.000 0.991 87 S CB -0.137 63.071 63.200 0.012 0.000 0.823 87 S HN 0.403 nan 8.310 nan 0.000 0.469 88 N N 1.267 119.971 118.700 0.007 0.000 2.084 88 N HA 0.049 4.788 4.740 -0.001 0.000 0.190 88 N C 1.641 177.146 175.510 -0.008 0.000 1.030 88 N CA 1.350 54.405 53.050 0.010 0.000 0.849 88 N CB -0.504 37.988 38.487 0.008 0.000 1.012 88 N HN 0.420 nan 8.380 nan 0.000 0.423 89 I N 0.738 121.290 120.570 -0.031 0.000 2.179 89 I HA -0.261 3.908 4.170 -0.001 0.000 0.242 89 I C 1.988 178.089 176.117 -0.026 0.000 1.088 89 I CA 0.952 62.224 61.300 -0.046 0.000 1.357 89 I CB -0.267 37.701 38.000 -0.054 0.000 1.051 89 I HN 0.142 nan 8.210 nan 0.000 0.409 90 N N 0.351 119.043 118.700 -0.013 0.000 2.149 90 N HA -0.163 4.577 4.740 -0.001 0.000 0.188 90 N C 1.736 177.249 175.510 0.005 0.000 1.019 90 N CA 1.312 54.359 53.050 -0.005 0.000 0.857 90 N CB -0.097 38.392 38.487 0.004 0.000 0.997 90 N HN 0.115 nan 8.380 nan 0.000 0.426 91 V N 0.936 120.858 119.914 0.012 0.000 2.307 91 V HA -0.187 3.933 4.120 -0.001 0.000 0.245 91 V C 2.253 178.365 176.094 0.030 0.000 1.045 91 V CA 1.187 63.501 62.300 0.023 0.000 1.024 91 V CB -0.441 31.400 31.823 0.029 0.000 0.651 91 V HN 0.337 nan 8.190 nan 0.000 0.449 92 I N -0.168 120.422 120.570 0.034 0.000 2.208 92 I HA -0.198 3.971 4.170 -0.001 0.000 0.245 92 I C 2.510 178.649 176.117 0.036 0.000 1.097 92 I CA 1.506 62.834 61.300 0.046 0.000 1.363 92 I CB -1.095 36.936 38.000 0.052 0.000 1.051 92 I HN 0.181 nan 8.210 nan 0.000 0.413 93 V N 1.159 121.081 119.914 0.013 0.000 2.287 93 V HA -0.266 3.853 4.120 -0.001 0.000 0.248 93 V C 2.612 178.726 176.094 0.034 0.000 1.053 93 V CA 1.656 63.960 62.300 0.007 0.000 1.027 93 V CB -0.527 31.272 31.823 -0.041 0.000 0.646 93 V HN 0.324 nan 8.190 nan 0.000 0.447 94 L N -0.557 120.684 121.223 0.030 0.000 2.191 94 L HA -0.150 4.190 4.340 -0.001 0.000 0.212 94 L C 2.592 179.490 176.870 0.046 0.000 1.103 94 L CA 1.386 56.249 54.840 0.038 0.000 0.769 94 L CB -0.476 41.597 42.059 0.023 0.000 0.908 94 L HN 0.394 nan 8.230 nan 0.000 0.438 95 E N -0.166 120.060 120.200 0.044 0.000 2.107 95 E HA -0.161 4.188 4.350 -0.001 0.000 0.191 95 E C 2.324 178.956 176.600 0.055 0.000 0.982 95 E CA 0.925 57.352 56.400 0.044 0.000 0.809 95 E CB 0.009 29.734 29.700 0.041 0.000 0.756 95 E HN 0.473 nan 8.360 nan 0.000 0.459 96 L N 0.980 122.241 121.223 0.063 0.000 2.005 96 L HA -0.184 4.156 4.340 -0.001 0.000 0.207 96 L C 2.366 179.289 176.870 0.088 0.000 1.072 96 L CA 1.513 56.396 54.840 0.073 0.000 0.744 96 L CB -0.206 41.904 42.059 0.086 0.000 0.895 96 L HN 0.050 nan 8.230 nan 0.000 0.433 97 K N 0.145 120.613 120.400 0.113 0.000 2.487 97 K HA 0.237 4.556 4.320 -0.001 0.000 0.192 97 K C 0.502 177.231 176.600 0.215 0.000 1.027 97 K CA 0.551 56.937 56.287 0.165 0.000 1.054 97 K CB 0.025 32.655 32.500 0.216 0.000 0.824 97 K HN 0.151 nan 8.250 nan 0.000 0.510 98 G N 0.806 109.684 108.800 0.130 0.000 3.450 98 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.668 98 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.668 98 G C -0.326 174.610 174.900 0.061 0.000 0.941 98 G CA -0.031 45.127 45.100 0.096 0.000 0.766 98 G HN 0.311 nan 8.290 nan 0.000 0.451 99 S N 1.170 116.887 115.700 0.028 0.000 2.606 99 S HA 0.499 4.968 4.470 -0.001 0.000 0.257 99 S C 1.587 176.168 174.600 -0.032 0.000 1.327 99 S CA 1.186 59.385 58.200 -0.003 0.000 0.984 99 S CB 0.273 63.474 63.200 0.002 0.000 0.941 99 S HN 1.406 nan 8.310 nan 0.000 0.576 100 E N -1.663 118.507 120.200 -0.050 0.000 4.584 100 E HA -0.182 4.168 4.350 -0.001 0.000 0.282 100 E C -0.240 176.290 176.600 -0.116 0.000 0.747 100 E CA 1.602 57.963 56.400 -0.064 0.000 1.563 100 E CB -1.743 27.932 29.700 -0.041 0.000 1.779 100 E HN 0.653 nan 8.360 nan 0.000 0.408 101 T N 1.296 115.747 114.554 -0.171 0.000 2.882 101 T HA 0.445 4.794 4.350 -0.001 0.000 0.287 101 T C -0.129 174.226 174.700 -0.576 0.000 0.992 101 T CA -0.038 61.861 62.100 -0.334 0.000 1.076 101 T CB 1.670 70.347 68.868 -0.318 0.000 0.961 101 T HN -0.005 nan 8.240 nan 0.000 0.490 102 T N 3.659 117.839 114.554 -0.622 0.000 2.841 102 T HA 0.602 4.951 4.350 -0.001 0.000 0.285 102 T C -0.918 173.427 174.700 -0.591 0.000 0.991 102 T CA -0.571 61.185 62.100 -0.573 0.000 0.966 102 T CB 0.331 69.059 68.868 -0.234 0.000 0.962 102 T HN 0.384 nan 8.240 nan 0.000 0.438 103 F N 1.347 121.300 119.950 0.005 0.000 2.480 103 F HA 0.583 5.109 4.527 -0.001 0.000 0.329 103 F C 0.457 176.259 175.800 0.002 0.000 1.091 103 F CA -1.590 56.413 58.000 0.005 0.000 0.972 103 F CB 1.263 40.267 39.000 0.007 0.000 1.150 103 F HN 0.304 nan 8.300 nan 0.000 0.467 104 M N 3.497 123.203 119.600 0.177 0.000 2.220 104 M HA 0.222 4.701 4.480 -0.001 0.000 0.343 104 M C -0.945 175.393 176.300 0.063 0.000 1.470 104 M CA -0.009 55.346 55.300 0.092 0.000 1.161 104 M CB 0.063 32.700 32.600 0.061 0.000 1.737 104 M HN 0.853 nan 8.290 nan 0.000 0.464 105 c N 5.233 123.829 118.600 -0.006 0.000 2.527 105 c HA 0.277 4.847 4.570 -0.001 0.000 0.396 105 c C 0.274 174.190 174.090 -0.289 0.000 1.289 105 c CA -0.316 55.924 56.329 -0.148 0.000 2.047 105 c CB 0.326 42.681 42.510 -0.259 0.000 2.568 105 c HN 0.789 nan 8.230 nan 0.000 0.573 106 E N 2.319 122.368 120.200 -0.251 0.000 2.200 106 E HA 0.399 4.748 4.350 -0.001 0.000 0.283 106 E C -1.351 175.078 176.600 -0.285 0.000 1.015 106 E CA -0.029 56.251 56.400 -0.200 0.000 0.819 106 E CB 0.615 30.256 29.700 -0.099 0.000 1.081 106 E HN 0.607 nan 8.360 nan 0.000 0.397 107 Y N 1.207 121.501 120.300 -0.011 0.000 2.419 107 Y HA 0.532 5.082 4.550 -0.001 0.000 0.328 107 Y C 0.600 176.513 175.900 0.020 0.000 1.162 107 Y CA -0.896 57.209 58.100 0.007 0.000 1.174 107 Y CB 1.438 39.866 38.460 -0.053 0.000 1.228 107 Y HN 0.560 nan 8.280 nan 0.000 0.473 108 A N 1.394 124.360 122.820 0.242 0.000 2.313 108 A HA 0.145 4.464 4.320 -0.001 0.000 0.261 108 A C 0.976 178.658 177.584 0.165 0.000 1.090 108 A CA -0.213 51.914 52.037 0.150 0.000 0.807 108 A CB 0.192 19.263 19.000 0.118 0.000 1.055 108 A HN 0.886 nan 8.150 nan 0.000 0.492 109 D N -0.131 120.334 120.400 0.110 0.000 2.091 109 D HA -0.052 4.587 4.640 -0.001 0.000 0.199 109 D C 0.451 176.814 176.300 0.106 0.000 0.980 109 D CA 1.042 55.101 54.000 0.099 0.000 0.831 109 D CB 0.047 40.885 40.800 0.063 0.000 0.987 109 D HN 0.703 nan 8.370 nan 0.000 0.460 110 E N 0.974 121.227 120.200 0.088 0.000 2.338 110 E HA 0.101 4.451 4.350 -0.001 0.000 0.272 110 E C -0.101 176.555 176.600 0.093 0.000 1.029 110 E CA -0.156 56.288 56.400 0.073 0.000 0.872 110 E CB 0.903 30.636 29.700 0.054 0.000 1.015 110 E HN 0.132 nan 8.360 nan 0.000 0.417 111 T N 0.204 114.789 114.554 0.053 0.000 2.899 111 T HA 0.668 5.017 4.350 -0.001 0.000 0.284 111 T C -0.066 174.674 174.700 0.067 0.000 1.004 111 T CA -0.894 61.224 62.100 0.030 0.000 1.043 111 T CB 1.688 70.495 68.868 -0.102 0.000 1.013 111 T HN 0.426 nan 8.240 nan 0.000 0.518 112 A N 1.309 124.202 122.820 0.122 0.000 2.435 112 A HA 0.849 5.168 4.320 -0.001 0.000 0.296 112 A C 0.553 178.268 177.584 0.219 0.000 1.147 112 A CA -0.715 51.416 52.037 0.157 0.000 0.775 112 A CB 0.998 20.108 19.000 0.183 0.000 1.340 112 A HN 1.231 nan 8.150 nan 0.000 0.427 113 T N -1.472 113.199 114.554 0.194 0.000 2.754 113 T HA 0.354 4.704 4.350 -0.001 0.000 0.286 113 T C 1.248 176.086 174.700 0.230 0.000 0.997 113 T CA 0.250 62.489 62.100 0.232 0.000 0.982 113 T CB 0.355 69.314 68.868 0.151 0.000 1.027 113 T HN 0.648 nan 8.240 nan 0.000 0.529 114 I N 0.540 121.217 120.570 0.180 0.000 2.361 114 I HA -0.135 4.035 4.170 -0.001 0.000 0.251 114 I C 2.146 178.268 176.117 0.008 0.000 1.133 114 I CA 1.203 62.436 61.300 -0.112 0.000 1.413 114 I CB -0.137 37.828 38.000 -0.058 0.000 1.073 114 I HN 0.580 nan 8.210 nan 0.000 0.424 115 V N 0.430 120.374 119.914 0.049 0.000 2.283 115 V HA -0.281 3.839 4.120 -0.001 0.000 0.243 115 V C 2.363 178.478 176.094 0.036 0.000 1.039 115 V CA 2.216 64.534 62.300 0.030 0.000 1.016 115 V CB -0.672 31.167 31.823 0.026 0.000 0.650 115 V HN 0.480 nan 8.190 nan 0.000 0.449 116 E N -0.416 119.822 120.200 0.064 0.000 2.110 116 E HA -0.259 4.091 4.350 -0.001 0.000 0.193 116 E C 2.035 178.675 176.600 0.066 0.000 0.988 116 E CA 1.493 57.926 56.400 0.055 0.000 0.804 116 E CB -0.191 29.554 29.700 0.075 0.000 0.745 116 E HN 0.556 nan 8.360 nan 0.000 0.458 117 F N 1.044 120.971 119.950 -0.038 0.000 2.069 117 F HA -0.191 4.337 4.527 0.001 0.000 0.298 117 F C 1.781 177.611 175.800 0.051 0.000 1.113 117 F CA 1.577 59.565 58.000 -0.020 0.000 1.214 117 F CB -0.330 38.539 39.000 -0.219 0.000 0.978 117 F HN -0.011 nan 8.300 nan 0.000 0.474 118 L N 0.424 121.576 121.223 -0.117 0.000 2.056 118 L HA -0.232 4.108 4.340 -0.001 0.000 0.207 118 L C 2.558 179.373 176.870 -0.093 0.000 1.078 118 L CA 1.540 56.287 54.840 -0.154 0.000 0.749 118 L CB -1.079 40.953 42.059 -0.045 0.000 0.901 118 L HN 0.360 nan 8.230 nan 0.000 0.433 119 N N 0.844 119.502 118.700 -0.070 0.000 2.094 119 N HA -0.282 4.457 4.740 -0.001 0.000 0.191 119 N C 2.078 177.530 175.510 -0.097 0.000 1.023 119 N CA 1.696 54.710 53.050 -0.059 0.000 0.857 119 N CB 0.063 38.525 38.487 -0.041 0.000 1.013 119 N HN 0.152 nan 8.380 nan 0.000 0.426 120 R N -0.020 120.364 120.500 -0.193 0.000 2.083 120 R HA -0.108 4.231 4.340 -0.001 0.000 0.237 120 R C 2.047 178.137 176.300 -0.349 0.000 1.137 120 R CA 1.999 57.896 56.100 -0.337 0.000 0.951 120 R CB -0.771 29.205 30.300 -0.540 0.000 0.851 120 R HN 0.387 nan 8.270 nan 0.000 0.434 121 W N -0.518 120.678 121.300 -0.174 0.000 2.476 121 W HA 0.127 4.787 4.660 -0.001 0.000 0.281 121 W C 1.881 178.415 176.519 0.025 0.000 1.230 121 W CA 0.101 57.379 57.345 -0.113 0.000 1.287 121 W CB -0.084 29.189 29.460 -0.312 0.000 1.108 121 W HN 0.055 nan 8.180 nan 0.000 0.567 122 I N 0.024 120.683 120.570 0.149 0.000 2.226 122 I HA -0.296 3.873 4.170 -0.001 0.000 0.245 122 I C 2.284 178.448 176.117 0.078 0.000 1.100 122 I CA 1.530 62.886 61.300 0.093 0.000 1.374 122 I CB -0.683 37.335 38.000 0.030 0.000 1.057 122 I HN -0.108 nan 8.210 nan 0.000 0.413 123 T N 0.777 115.360 114.554 0.049 0.000 2.737 123 T HA -0.211 4.139 4.350 -0.001 0.000 0.265 123 T C 1.689 176.422 174.700 0.055 0.000 1.038 123 T CA 1.468 63.582 62.100 0.024 0.000 1.144 123 T CB -0.523 68.337 68.868 -0.013 0.000 0.866 123 T HN 0.324 nan 8.240 nan 0.000 0.434 124 F N 1.682 121.605 119.950 -0.045 0.000 2.065 124 F HA -0.244 4.282 4.527 -0.000 0.000 0.298 124 F C 2.436 178.266 175.800 0.049 0.000 1.112 124 F CA 0.956 58.954 58.000 -0.005 0.000 1.212 124 F CB -0.925 38.091 39.000 0.027 0.000 0.975 124 F HN 0.155 nan 8.300 nan 0.000 0.476 125 C N 0.560 119.887 119.300 0.045 0.000 2.413 125 C HA -0.221 4.238 4.460 -0.001 0.000 0.276 125 C C 2.728 177.637 174.990 -0.134 0.000 1.248 125 C CA 1.595 60.566 59.018 -0.078 0.000 1.742 125 C CB -1.373 26.426 27.740 0.098 0.000 2.017 125 C HN 0.609 nan 8.230 nan 0.000 0.481 126 Q N -0.263 119.495 119.800 -0.071 0.000 2.167 126 Q HA -0.150 4.189 4.340 -0.001 0.000 0.202 126 Q C 2.440 178.380 176.000 -0.100 0.000 0.970 126 Q CA 1.640 57.404 55.803 -0.066 0.000 0.855 126 Q CB -0.255 28.463 28.738 -0.033 0.000 0.911 126 Q HN 0.679 nan 8.270 nan 0.000 0.438 127 S N 0.172 115.788 115.700 -0.139 0.000 2.368 127 S HA -0.086 4.383 4.470 -0.001 0.000 0.224 127 S C 1.823 176.311 174.600 -0.186 0.000 1.029 127 S CA 0.753 58.867 58.200 -0.144 0.000 0.988 127 S CB -0.010 63.110 63.200 -0.132 0.000 0.838 127 S HN 0.272 nan 8.310 nan 0.000 0.462 128 I N 1.221 121.607 120.570 -0.307 0.000 2.353 128 I HA -0.051 4.118 4.170 -0.001 0.000 0.248 128 I C 2.220 178.242 176.117 -0.159 0.000 1.119 128 I CA 0.950 62.086 61.300 -0.273 0.000 1.417 128 I CB -1.083 36.660 38.000 -0.427 0.000 1.078 128 I HN 0.335 nan 8.210 nan 0.000 0.421 129 I N 1.388 121.875 120.570 -0.137 0.000 2.286 129 I HA -0.311 3.859 4.170 -0.001 0.000 0.248 129 I C 2.754 178.833 176.117 -0.063 0.000 1.115 129 I CA 1.744 62.996 61.300 -0.080 0.000 1.392 129 I CB -0.108 37.856 38.000 -0.060 0.000 1.065 129 I HN 0.278 nan 8.210 nan 0.000 0.418 130 S N -0.407 115.252 115.700 -0.067 0.000 2.402 130 S HA -0.168 4.301 4.470 -0.001 0.000 0.229 130 S C 2.035 176.607 174.600 -0.046 0.000 1.021 130 S CA 1.361 59.531 58.200 -0.050 0.000 0.974 130 S CB -1.101 62.069 63.200 -0.049 0.000 0.800 130 S HN 0.574 nan 8.310 nan 0.000 0.484 131 T N 0.569 115.089 114.554 -0.057 0.000 2.995 131 T HA 0.254 4.604 4.350 -0.001 0.000 0.269 131 T C 0.675 175.351 174.700 -0.039 0.000 1.091 131 T CA 0.562 62.634 62.100 -0.047 0.000 1.128 131 T CB -0.834 68.002 68.868 -0.054 0.000 0.891 131 T HN 0.566 nan 8.240 nan 0.000 0.492 132 L N 0.000 121.198 121.223 -0.042 0.000 2.949 132 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 132 L CA 0.000 54.821 54.840 -0.032 0.000 0.813 132 L CB 0.000 42.040 42.059 -0.032 0.000 0.961 132 L HN 0.000 nan 8.230 nan 0.000 0.502