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_C DATA FIRST_RESID 4 DATA SEQUENCE SSSTKKTQLQ LEHLLLDLQM ILNGINNYKN PKLTRMLTFK FYMPKKATEL DATA SEQUENCE KHLQcLEEEL KPLEEALNLA QXXXXXXRPR DLISNINVIV LELKGXETTF 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 0.000 174.594 174.600 -0.010 0.000 1.055 4 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 4 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 5 S N 1.763 117.458 115.700 -0.009 0.000 2.414 5 S HA 0.078 4.548 4.470 -0.000 0.000 0.227 5 S C 1.913 176.508 174.600 -0.010 0.000 1.022 5 S CA 1.787 59.981 58.200 -0.009 0.000 0.958 5 S CB -0.497 62.697 63.200 -0.009 0.000 0.797 5 S HN 0.808 nan 8.310 nan 0.000 0.493 6 S N 0.636 116.330 115.700 -0.009 0.000 2.428 6 S HA -0.055 4.415 4.470 -0.000 0.000 0.230 6 S C 1.944 176.538 174.600 -0.010 0.000 1.014 6 S CA 1.616 59.810 58.200 -0.009 0.000 0.957 6 S CB -0.463 62.732 63.200 -0.009 0.000 0.784 6 S HN 0.672 nan 8.310 nan 0.000 0.499 7 T N 0.916 115.463 114.554 -0.011 0.000 2.904 7 T HA -0.009 4.341 4.350 -0.000 0.000 0.267 7 T C 1.771 176.464 174.700 -0.012 0.000 1.059 7 T CA 1.189 63.281 62.100 -0.013 0.000 1.137 7 T CB -0.140 68.719 68.868 -0.014 0.000 0.879 7 T HN 0.279 nan 8.240 nan 0.000 0.467 8 K N 1.327 121.721 120.400 -0.011 0.000 2.155 8 K HA 0.070 4.389 4.320 -0.000 0.000 0.203 8 K C 2.177 178.771 176.600 -0.010 0.000 1.052 8 K CA 1.045 57.325 56.287 -0.011 0.000 0.948 8 K CB -0.025 32.468 32.500 -0.011 0.000 0.728 8 K HN 0.113 nan 8.250 nan 0.000 0.448 9 K N -0.655 119.740 120.400 -0.009 0.000 2.057 9 K HA -0.044 4.275 4.320 -0.000 0.000 0.206 9 K C 1.677 178.275 176.600 -0.003 0.000 1.050 9 K CA 1.882 58.164 56.287 -0.008 0.000 0.935 9 K CB -0.200 32.295 32.500 -0.008 0.000 0.715 9 K HN 0.110 nan 8.250 nan 0.000 0.439 10 T N 0.746 115.298 114.554 -0.003 0.000 2.788 10 T HA -0.189 4.161 4.350 -0.000 0.000 0.268 10 T C 1.718 176.419 174.700 0.002 0.000 1.044 10 T CA 1.293 63.393 62.100 -0.000 0.000 1.139 10 T CB -0.153 68.711 68.868 -0.007 0.000 0.867 10 T HN 0.337 nan 8.240 nan 0.000 0.454 11 Q N 0.288 120.086 119.800 -0.004 0.000 2.016 11 Q HA -0.039 4.301 4.340 -0.000 0.000 0.200 11 Q C 2.374 178.378 176.000 0.007 0.000 0.978 11 Q CA 1.207 57.008 55.803 -0.004 0.000 0.833 11 Q CB -0.243 28.489 28.738 -0.009 0.000 0.895 11 Q HN 0.482 nan 8.270 nan 0.000 0.427 12 L N 0.377 121.603 121.223 0.006 0.000 2.083 12 L HA -0.225 4.115 4.340 -0.000 0.000 0.209 12 L C 2.566 179.459 176.870 0.038 0.000 1.083 12 L CA 1.259 56.106 54.840 0.012 0.000 0.752 12 L CB -0.327 41.726 42.059 -0.010 0.000 0.899 12 L HN 0.281 nan 8.230 nan 0.000 0.433 13 Q N -0.300 119.521 119.800 0.035 0.000 2.124 13 Q HA -0.185 4.154 4.340 -0.000 0.000 0.202 13 Q C 2.376 178.426 176.000 0.083 0.000 0.977 13 Q CA 1.262 57.104 55.803 0.064 0.000 0.850 13 Q CB -0.100 28.663 28.738 0.042 0.000 0.901 13 Q HN 0.496 nan 8.270 nan 0.000 0.429 14 L N 0.351 121.608 121.223 0.055 0.000 2.156 14 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 14 L C 2.112 179.015 176.870 0.054 0.000 1.095 14 L CA 1.033 55.904 54.840 0.052 0.000 0.770 14 L CB -0.068 42.003 42.059 0.021 0.000 0.914 14 L HN 0.218 nan 8.230 nan 0.000 0.439 15 E N -1.270 118.964 120.200 0.057 0.000 2.106 15 E HA -0.237 4.113 4.350 -0.000 0.000 0.192 15 E C 1.984 178.642 176.600 0.096 0.000 0.984 15 E CA 0.736 57.171 56.400 0.059 0.000 0.806 15 E CB -0.013 29.716 29.700 0.048 0.000 0.750 15 E HN 0.525 nan 8.360 nan 0.000 0.458 16 H N 0.122 119.195 119.070 0.005 0.000 2.395 16 H HA -0.083 4.473 4.556 -0.000 0.000 0.299 16 H C 2.306 177.639 175.328 0.007 0.000 1.070 16 H CA 0.825 56.876 56.048 0.005 0.000 1.356 16 H CB 0.291 30.055 29.762 0.003 0.000 1.401 16 H HN 0.122 nan 8.280 nan 0.000 0.524 17 L N 0.967 122.193 121.223 0.006 0.000 2.056 17 L HA -0.130 4.210 4.340 -0.000 0.000 0.207 17 L C 2.445 179.291 176.870 -0.040 0.000 1.078 17 L CA 1.199 56.013 54.840 -0.044 0.000 0.749 17 L CB -0.818 41.250 42.059 0.015 0.000 0.901 17 L HN 0.258 nan 8.230 nan 0.000 0.433 18 L N -0.884 120.342 121.223 0.005 0.000 2.042 18 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 18 L C 2.305 179.163 176.870 -0.020 0.000 1.076 18 L CA 1.859 56.706 54.840 0.012 0.000 0.749 18 L CB -0.562 41.513 42.059 0.026 0.000 0.893 18 L HN 0.335 nan 8.230 nan 0.000 0.432 19 L N -0.966 120.232 121.223 -0.042 0.000 2.093 19 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 19 L C 2.088 178.901 176.870 -0.095 0.000 1.085 19 L CA 1.243 56.050 54.840 -0.055 0.000 0.755 19 L CB -0.461 41.577 42.059 -0.035 0.000 0.904 19 L HN 0.296 nan 8.230 nan 0.000 0.435 20 D N -0.271 120.032 120.400 -0.162 0.000 2.144 20 D HA -0.149 4.491 4.640 -0.000 0.000 0.200 20 D C 2.306 178.555 176.300 -0.085 0.000 0.978 20 D CA 1.130 55.038 54.000 -0.154 0.000 0.833 20 D CB -0.055 40.616 40.800 -0.215 0.000 0.961 20 D HN 0.249 nan 8.370 nan 0.000 0.470 21 L N 0.217 121.401 121.223 -0.065 0.000 2.109 21 L HA -0.126 4.214 4.340 -0.000 0.000 0.207 21 L C 2.429 179.279 176.870 -0.034 0.000 1.086 21 L CA 0.924 55.742 54.840 -0.038 0.000 0.760 21 L CB -0.324 41.722 42.059 -0.021 0.000 0.910 21 L HN -0.011 nan 8.230 nan 0.000 0.437 22 Q N -0.799 118.980 119.800 -0.034 0.000 2.167 22 Q HA -0.227 4.113 4.340 -0.000 0.000 0.202 22 Q C 2.200 178.176 176.000 -0.040 0.000 0.970 22 Q CA 1.499 57.283 55.803 -0.031 0.000 0.855 22 Q CB -0.083 28.641 28.738 -0.024 0.000 0.911 22 Q HN 0.351 nan 8.270 nan 0.000 0.438 23 M N 0.220 119.793 119.600 -0.045 0.000 2.132 23 M HA -0.097 4.383 4.480 -0.000 0.000 0.263 23 M C 1.678 177.945 176.300 -0.054 0.000 1.065 23 M CA 1.469 56.741 55.300 -0.046 0.000 1.122 23 M CB 0.022 32.595 32.600 -0.045 0.000 1.365 23 M HN 0.136 nan 8.290 nan 0.000 0.411 24 I N -0.619 119.921 120.570 -0.051 0.000 2.179 24 I HA -0.292 3.878 4.170 -0.000 0.000 0.242 24 I C 2.190 178.258 176.117 -0.082 0.000 1.088 24 I CA 1.000 62.269 61.300 -0.053 0.000 1.357 24 I CB -0.605 37.377 38.000 -0.030 0.000 1.051 24 I HN 0.315 nan 8.210 nan 0.000 0.409 25 L N 1.190 122.372 121.223 -0.068 0.000 2.046 25 L HA -0.242 4.098 4.340 -0.000 0.000 0.208 25 L C 2.155 178.959 176.870 -0.109 0.000 1.077 25 L CA 2.032 56.825 54.840 -0.078 0.000 0.747 25 L CB -0.844 41.186 42.059 -0.048 0.000 0.896 25 L HN 0.263 nan 8.230 nan 0.000 0.432 26 N N -0.640 118.005 118.700 -0.091 0.000 2.104 26 N HA -0.162 4.578 4.740 -0.000 0.000 0.190 26 N C 1.857 177.283 175.510 -0.139 0.000 1.024 26 N CA 1.659 54.654 53.050 -0.091 0.000 0.853 26 N CB -0.524 37.926 38.487 -0.062 0.000 1.008 26 N HN 0.424 nan 8.380 nan 0.000 0.424 27 G N -0.094 108.602 108.800 -0.173 0.000 2.421 27 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.217 27 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.217 27 G C 1.548 176.082 174.900 -0.610 0.000 1.143 27 G CA 0.540 45.484 45.100 -0.259 0.000 0.784 27 G HN 0.358 nan 8.290 nan 0.000 0.541 28 I N 0.993 121.212 120.570 -0.585 0.000 2.315 28 I HA -0.119 4.051 4.170 -0.000 0.000 0.248 28 I C 2.168 178.012 176.117 -0.456 0.000 1.117 28 I CA 0.580 61.419 61.300 -0.769 0.000 1.404 28 I CB -0.080 37.738 38.000 -0.305 0.000 1.071 28 I HN 0.043 nan 8.210 nan 0.000 0.419 29 N N 1.119 119.673 118.700 -0.244 0.000 2.453 29 N HA -0.142 4.598 4.740 -0.000 0.000 0.183 29 N C 1.414 176.875 175.510 -0.081 0.000 1.041 29 N CA 1.440 54.421 53.050 -0.114 0.000 0.900 29 N CB -0.781 37.661 38.487 -0.075 0.000 0.961 29 N HN 0.542 nan 8.380 nan 0.000 0.443 30 N N -0.181 118.442 118.700 -0.128 0.000 2.280 30 N HA -0.016 4.724 4.740 -0.000 0.000 0.192 30 N C -0.090 175.472 175.510 0.086 0.000 1.109 30 N CA -0.262 52.770 53.050 -0.030 0.000 0.855 30 N CB -0.240 38.226 38.487 -0.034 0.000 0.974 30 N HN -0.014 nan 8.380 nan 0.000 0.482 31 Y N 1.991 122.297 120.300 0.010 0.000 2.497 31 Y HA 0.184 4.734 4.550 -0.000 0.000 0.334 31 Y C 1.119 177.025 175.900 0.011 0.000 1.199 31 Y CA -1.103 57.003 58.100 0.011 0.000 1.425 31 Y CB 0.467 38.935 38.460 0.013 0.000 1.291 31 Y HN 0.417 nan 8.280 nan 0.000 0.562 32 K N 1.744 122.243 120.400 0.166 0.000 2.380 32 K HA 0.053 4.372 4.320 -0.000 0.000 0.267 32 K C 0.799 177.439 176.600 0.066 0.000 0.990 32 K CA -0.396 55.939 56.287 0.080 0.000 0.946 32 K CB 0.568 33.090 32.500 0.037 0.000 0.937 32 K HN 0.440 nan 8.250 nan 0.000 0.491 33 N N 1.407 120.136 118.700 0.048 0.000 2.060 33 N HA -0.131 4.608 4.740 -0.000 0.000 0.195 33 N C -1.077 174.452 175.510 0.031 0.000 1.028 33 N CA 1.752 54.827 53.050 0.041 0.000 0.861 33 N CB -1.295 37.211 38.487 0.030 0.000 1.029 33 N HN 0.558 nan 8.380 nan 0.000 0.428 34 P HA -0.079 nan 4.420 nan 0.000 0.219 34 P C 1.414 178.708 177.300 -0.009 0.000 1.150 34 P CA 1.259 64.360 63.100 0.002 0.000 0.814 34 P CB 0.040 31.736 31.700 -0.007 0.000 0.787 35 K N -0.438 119.944 120.400 -0.030 0.000 2.062 35 K HA -0.086 4.234 4.320 -0.000 0.000 0.205 35 K C 1.931 178.518 176.600 -0.021 0.000 1.051 35 K CA 0.765 56.997 56.287 -0.092 0.000 0.941 35 K CB -0.654 31.706 32.500 -0.235 0.000 0.719 35 K HN -0.070 nan 8.250 nan 0.000 0.440 36 L N 1.314 122.582 121.223 0.076 0.000 2.083 36 L HA -0.125 4.215 4.340 -0.000 0.000 0.209 36 L C 1.909 178.839 176.870 0.101 0.000 1.083 36 L CA 1.907 56.838 54.840 0.153 0.000 0.752 36 L CB -0.695 41.457 42.059 0.155 0.000 0.899 36 L HN 0.200 nan 8.230 nan 0.000 0.433 37 T N -0.481 114.111 114.554 0.064 0.000 2.684 37 T HA -0.153 4.197 4.350 -0.000 0.000 0.267 37 T C 1.994 176.725 174.700 0.052 0.000 1.036 37 T CA 1.237 63.367 62.100 0.051 0.000 1.148 37 T CB -0.187 68.701 68.868 0.033 0.000 0.863 37 T HN 0.247 nan 8.240 nan 0.000 0.436 38 R N 0.624 121.148 120.500 0.040 0.000 2.115 38 R HA 0.188 4.528 4.340 -0.000 0.000 0.230 38 R C 2.259 178.604 176.300 0.076 0.000 1.111 38 R CA 0.737 56.861 56.100 0.039 0.000 0.976 38 R CB -0.587 29.720 30.300 0.012 0.000 0.870 38 R HN 0.411 nan 8.270 nan 0.000 0.445 39 M N 0.398 120.055 119.600 0.096 0.000 2.558 39 M HA 0.038 4.518 4.480 -0.000 0.000 0.255 39 M C 1.212 177.622 176.300 0.184 0.000 1.113 39 M CA 0.717 56.106 55.300 0.147 0.000 1.097 39 M CB 0.238 32.935 32.600 0.162 0.000 1.426 39 M HN 0.019 nan 8.290 nan 0.000 0.488 40 L N -0.296 121.013 121.223 0.143 0.000 2.599 40 L HA -0.019 4.320 4.340 -0.000 0.000 0.230 40 L C 2.126 179.067 176.870 0.119 0.000 1.141 40 L CA 0.646 55.569 54.840 0.138 0.000 0.877 40 L CB -0.366 41.755 42.059 0.102 0.000 1.009 40 L HN 0.371 nan 8.230 nan 0.000 0.447 41 T N -3.880 110.740 114.554 0.110 0.000 3.057 41 T HA -0.025 4.325 4.350 -0.000 0.000 0.254 41 T C 0.543 175.270 174.700 0.044 0.000 1.094 41 T CA -0.183 61.951 62.100 0.057 0.000 1.088 41 T CB -0.213 68.671 68.868 0.026 0.000 0.934 41 T HN -0.002 nan 8.240 nan 0.000 0.497 42 F N 3.539 123.473 119.950 -0.026 0.000 2.494 42 F HA 0.433 4.960 4.527 -0.000 0.000 0.369 42 F C 0.099 175.822 175.800 -0.128 0.000 1.098 42 F CA -1.073 56.864 58.000 -0.106 0.000 1.154 42 F CB 0.342 39.295 39.000 -0.078 0.000 1.103 42 F HN -0.201 nan 8.300 nan 0.000 0.549 43 K N 6.640 126.884 120.400 -0.260 0.000 2.172 43 K HA 0.353 4.673 4.320 -0.000 0.000 0.276 43 K C -1.078 175.308 176.600 -0.356 0.000 1.013 43 K CA -0.336 55.839 56.287 -0.186 0.000 0.913 43 K CB 0.932 33.277 32.500 -0.258 0.000 1.055 43 K HN 0.424 nan 8.250 nan 0.000 0.461 44 F N 1.225 121.103 119.950 -0.121 0.000 2.522 44 F HA 0.308 4.835 4.527 -0.000 0.000 0.324 44 F C 0.066 175.789 175.800 -0.128 0.000 1.077 44 F CA -0.874 57.020 58.000 -0.176 0.000 0.944 44 F CB 1.065 39.915 39.000 -0.250 0.000 1.175 44 F HN 0.310 nan 8.300 nan 0.000 0.468 45 Y N 3.214 123.621 120.300 0.178 0.000 2.319 45 Y HA 0.358 4.907 4.550 -0.000 0.000 0.328 45 Y C 0.262 176.438 175.900 0.461 0.000 1.133 45 Y CA -0.617 57.573 58.100 0.150 0.000 1.265 45 Y CB 0.644 38.934 38.460 -0.284 0.000 1.218 45 Y HN 0.230 nan 8.280 nan 0.000 0.508 46 M N 5.254 125.225 119.600 0.618 0.000 2.537 46 M HA 0.413 4.893 4.480 -0.000 0.000 0.324 46 M C -2.571 173.963 176.300 0.389 0.000 1.187 46 M CA -2.423 53.153 55.300 0.459 0.000 0.993 46 M CB 1.521 34.276 32.600 0.257 0.000 1.666 46 M HN 0.310 nan 8.290 nan 0.000 0.461 47 P HA 0.322 nan 4.420 nan 0.000 0.278 47 P C 0.280 177.543 177.300 -0.061 0.000 1.238 47 P CA -0.001 63.082 63.100 -0.028 0.000 0.794 47 P CB 0.392 31.963 31.700 -0.215 0.000 0.955 48 K N 2.136 122.488 120.400 -0.081 0.000 2.137 48 K HA 0.038 4.358 4.320 -0.000 0.000 0.202 48 K C 0.832 177.365 176.600 -0.112 0.000 1.052 48 K CA 1.329 57.575 56.287 -0.069 0.000 0.961 48 K CB -0.470 31.998 32.500 -0.053 0.000 0.741 48 K HN 0.465 nan 8.250 nan 0.000 0.452 49 K N -0.805 119.482 120.400 -0.189 0.000 2.443 49 K HA 0.661 4.981 4.320 -0.000 0.000 0.252 49 K C -1.624 174.753 176.600 -0.370 0.000 0.933 49 K CA -0.434 55.695 56.287 -0.263 0.000 0.792 49 K CB 2.282 34.590 32.500 -0.320 0.000 1.185 49 K HN 0.236 nan 8.250 nan 0.000 0.425 50 A N 1.770 124.493 122.820 -0.162 0.000 3.156 50 A HA 0.257 4.577 4.320 -0.000 0.000 0.311 50 A C 0.190 178.024 177.584 0.418 0.000 1.129 50 A CA -0.524 51.566 52.037 0.088 0.000 0.809 50 A CB -0.090 18.811 19.000 -0.165 0.000 1.257 50 A HN 0.757 nan 8.150 nan 0.000 0.491 51 T N -2.889 111.963 114.554 0.496 0.000 2.958 51 T HA 0.358 4.708 4.350 -0.000 0.000 0.256 51 T C 0.381 175.234 174.700 0.256 0.000 0.983 51 T CA 0.286 62.566 62.100 0.300 0.000 0.924 51 T CB 0.345 69.317 68.868 0.173 0.000 1.136 51 T HN 0.459 nan 8.240 nan 0.000 0.506 52 E N 0.008 120.446 120.200 0.396 0.000 2.359 52 E HA 0.600 4.949 4.350 -0.000 0.000 0.266 52 E C 0.269 176.961 176.600 0.154 0.000 0.920 52 E CA -0.693 55.736 56.400 0.048 0.000 0.788 52 E CB 2.256 31.791 29.700 -0.276 0.000 1.279 52 E HN -0.042 nan 8.360 nan 0.000 0.438 53 L N 1.426 122.681 121.223 0.053 0.000 2.141 53 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 53 L C 2.189 179.065 176.870 0.011 0.000 1.094 53 L CA 1.383 56.306 54.840 0.138 0.000 0.763 53 L CB -0.419 41.664 42.059 0.040 0.000 0.908 53 L HN 0.515 nan 8.230 nan 0.000 0.437 54 K N -0.854 119.411 120.400 -0.225 0.000 2.283 54 K HA -0.172 4.148 4.320 -0.000 0.000 0.202 54 K C 1.459 177.871 176.600 -0.314 0.000 1.048 54 K CA 1.413 57.492 56.287 -0.347 0.000 0.948 54 K CB -0.453 31.693 32.500 -0.590 0.000 0.742 54 K HN 0.410 nan 8.250 nan 0.000 0.458 55 H N 0.311 119.310 119.070 -0.117 0.000 2.555 55 H HA 0.118 4.674 4.556 -0.000 0.000 0.269 55 H C 1.426 176.785 175.328 0.052 0.000 0.988 55 H CA 0.155 56.215 56.048 0.020 0.000 1.178 55 H CB 0.086 29.896 29.762 0.079 0.000 1.373 55 H HN 0.064 nan 8.280 nan 0.000 0.588 56 L N 0.742 121.986 121.223 0.036 0.000 2.549 56 L HA -0.166 4.174 4.340 -0.000 0.000 0.229 56 L C 2.308 179.099 176.870 -0.132 0.000 1.158 56 L CA 0.600 55.326 54.840 -0.189 0.000 0.842 56 L CB -0.140 41.842 42.059 -0.127 0.000 0.952 56 L HN 0.439 nan 8.230 nan 0.000 0.452 57 Q N -0.818 119.015 119.800 0.055 0.000 2.226 57 Q HA -0.220 4.120 4.340 -0.000 0.000 0.204 57 Q C 2.347 178.414 176.000 0.112 0.000 0.975 57 Q CA 1.591 57.457 55.803 0.105 0.000 0.866 57 Q CB -0.115 28.759 28.738 0.228 0.000 0.915 57 Q HN 0.633 nan 8.270 nan 0.000 0.440 58 c N -0.086 118.605 118.600 0.151 0.000 2.435 58 c HA -0.123 4.447 4.570 -0.000 0.000 0.279 58 c C 2.581 176.863 174.090 0.320 0.000 1.321 58 c CA 0.218 56.705 56.329 0.264 0.000 1.752 58 c CB -1.029 41.689 42.510 0.347 0.000 1.959 58 c HN 0.453 nan 8.230 nan 0.000 0.500 59 L N 1.400 122.512 121.223 -0.184 0.000 2.068 59 L HA -0.014 4.326 4.340 -0.000 0.000 0.204 59 L C 2.532 179.331 176.870 -0.118 0.000 1.076 59 L CA 1.886 56.424 54.840 -0.505 0.000 0.753 59 L CB -1.117 40.036 42.059 -1.511 0.000 0.910 59 L HN 0.331 nan 8.230 nan 0.000 0.439 60 E N -0.119 120.016 120.200 -0.109 0.000 2.070 60 E HA -0.307 4.043 4.350 -0.000 0.000 0.197 60 E C 1.959 178.605 176.600 0.076 0.000 1.004 60 E CA 2.012 58.405 56.400 -0.012 0.000 0.805 60 E CB -0.118 29.581 29.700 -0.002 0.000 0.744 60 E HN 0.654 nan 8.360 nan 0.000 0.451 61 E N -0.384 119.899 120.200 0.139 0.000 2.265 61 E HA -0.143 4.206 4.350 -0.000 0.000 0.196 61 E C 1.380 178.104 176.600 0.207 0.000 0.996 61 E CA 0.587 57.097 56.400 0.183 0.000 0.832 61 E CB 0.148 30.008 29.700 0.267 0.000 0.756 61 E HN 0.183 nan 8.360 nan 0.000 0.491 62 E N -0.002 120.359 120.200 0.268 0.000 2.476 62 E HA 0.061 4.411 4.350 -0.000 0.000 0.196 62 E C 1.599 178.350 176.600 0.250 0.000 1.029 62 E CA -0.029 56.551 56.400 0.299 0.000 0.896 62 E CB 0.436 30.436 29.700 0.500 0.000 1.012 62 E HN 0.318 nan 8.360 nan 0.000 0.475 63 L N 0.045 121.374 121.223 0.176 0.000 2.179 63 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 63 L C 2.255 179.188 176.870 0.105 0.000 1.096 63 L CA 0.885 55.805 54.840 0.133 0.000 0.779 63 L CB -0.104 41.998 42.059 0.072 0.000 0.922 63 L HN 0.002 nan 8.230 nan 0.000 0.443 64 K N 0.107 120.562 120.400 0.092 0.000 2.025 64 K HA -0.120 4.200 4.320 -0.000 0.000 0.207 64 K C -0.345 176.297 176.600 0.070 0.000 1.049 64 K CA 1.231 57.559 56.287 0.068 0.000 0.933 64 K CB -0.973 31.561 32.500 0.057 0.000 0.714 64 K HN 0.222 nan 8.250 nan 0.000 0.438 65 P HA -0.182 nan 4.420 nan 0.000 0.216 65 P C 1.317 178.616 177.300 -0.002 0.000 1.150 65 P CA 0.926 64.072 63.100 0.076 0.000 0.837 65 P CB 0.081 31.754 31.700 -0.045 0.000 0.786 66 L N 0.160 121.476 121.223 0.155 0.000 2.083 66 L HA -0.123 4.216 4.340 -0.000 0.000 0.209 66 L C 2.205 179.092 176.870 0.028 0.000 1.083 66 L CA 1.912 56.858 54.840 0.176 0.000 0.752 66 L CB -1.174 41.011 42.059 0.210 0.000 0.899 66 L HN -0.071 nan 8.230 nan 0.000 0.433 67 E N -0.762 119.457 120.200 0.033 0.000 2.150 67 E HA -0.253 4.097 4.350 -0.000 0.000 0.193 67 E C 2.028 178.622 176.600 -0.010 0.000 0.985 67 E CA 1.049 57.457 56.400 0.014 0.000 0.814 67 E CB 0.017 29.734 29.700 0.028 0.000 0.752 67 E HN 0.656 nan 8.360 nan 0.000 0.466 68 E N -0.170 120.022 120.200 -0.012 0.000 2.047 68 E HA -0.168 4.182 4.350 -0.000 0.000 0.191 68 E C 1.942 178.486 176.600 -0.093 0.000 0.987 68 E CA 0.852 57.257 56.400 0.008 0.000 0.799 68 E CB -0.047 29.729 29.700 0.127 0.000 0.752 68 E HN 0.272 nan 8.360 nan 0.000 0.449 69 A N 0.922 123.495 122.820 -0.413 0.000 1.933 69 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 69 A C 2.153 179.609 177.584 -0.213 0.000 1.175 69 A CA 0.972 52.622 52.037 -0.645 0.000 0.628 69 A CB -0.555 17.736 19.000 -1.181 0.000 0.814 69 A HN 0.252 nan 8.150 nan 0.000 0.444 70 L N -0.380 120.776 121.223 -0.113 0.000 2.156 70 L HA -0.138 4.201 4.340 -0.000 0.000 0.208 70 L C 2.240 179.107 176.870 -0.005 0.000 1.095 70 L CA 0.733 55.561 54.840 -0.020 0.000 0.770 70 L CB -0.529 41.531 42.059 0.002 0.000 0.914 70 L HN 0.370 nan 8.230 nan 0.000 0.439 71 N N 0.343 119.034 118.700 -0.015 0.000 2.142 71 N HA -0.120 4.620 4.740 -0.000 0.000 0.186 71 N C 1.909 177.418 175.510 -0.002 0.000 1.023 71 N CA 1.253 54.303 53.050 -0.001 0.000 0.852 71 N CB -0.162 38.328 38.487 0.005 0.000 0.998 71 N HN 0.293 nan 8.380 nan 0.000 0.424 72 L N 0.241 121.461 121.223 -0.005 0.000 2.201 72 L HA 0.007 4.347 4.340 -0.000 0.000 0.212 72 L C 0.932 177.788 176.870 -0.024 0.000 1.105 72 L CA 0.534 55.373 54.840 -0.000 0.000 0.775 72 L CB -0.132 41.945 42.059 0.030 0.000 0.913 72 L HN 0.007 nan 8.230 nan 0.000 0.440 73 A N -0.188 122.618 122.820 -0.023 0.000 3.056 73 A HA 0.683 5.003 4.320 -0.000 0.000 0.328 73 A C 0.060 177.642 177.584 -0.003 0.000 1.233 73 A CA 0.126 52.130 52.037 -0.054 0.000 0.965 73 A CB -0.122 18.874 19.000 -0.007 0.000 1.123 73 A HN 0.259 nan 8.150 nan 0.000 0.502 82 P HA -0.137 nan 4.420 nan 0.000 0.216 82 P C 1.235 178.544 177.300 0.015 0.000 1.150 82 P CA 0.814 63.923 63.100 0.015 0.000 0.837 82 P CB 0.287 31.995 31.700 0.014 0.000 0.786 83 R N 0.000 120.509 120.500 0.015 0.000 2.081 83 R HA -0.137 4.203 4.340 -0.000 0.000 0.235 83 R C 1.463 177.773 176.300 0.016 0.000 1.131 83 R CA 1.979 58.088 56.100 0.015 0.000 0.960 83 R CB -0.730 29.578 30.300 0.014 0.000 0.856 83 R HN 0.264 nan 8.270 nan 0.000 0.436 84 D N 0.065 120.475 120.400 0.016 0.000 2.137 84 D HA -0.123 4.516 4.640 -0.000 0.000 0.202 84 D C 1.743 178.054 176.300 0.018 0.000 0.970 84 D CA 0.480 54.490 54.000 0.017 0.000 0.837 84 D CB -0.018 40.792 40.800 0.017 0.000 0.981 84 D HN 0.035 nan 8.370 nan 0.000 0.475 85 L N 0.576 121.808 121.223 0.015 0.000 2.046 85 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 85 L C 1.693 178.568 176.870 0.007 0.000 1.077 85 L CA 1.310 56.156 54.840 0.009 0.000 0.747 85 L CB -0.147 41.915 42.059 0.005 0.000 0.896 85 L HN 0.045 nan 8.230 nan 0.000 0.432 86 I N -0.985 119.592 120.570 0.012 0.000 2.394 86 I HA -0.178 3.992 4.170 -0.000 0.000 0.251 86 I C 2.478 178.604 176.117 0.015 0.000 1.136 86 I CA 1.096 62.405 61.300 0.014 0.000 1.425 86 I CB -1.443 36.570 38.000 0.023 0.000 1.079 86 I HN 0.232 nan 8.210 nan 0.000 0.425 87 S N 1.289 116.999 115.700 0.017 0.000 2.382 87 S HA -0.141 4.329 4.470 -0.000 0.000 0.228 87 S C 1.746 176.359 174.600 0.021 0.000 1.027 87 S CA 1.162 59.373 58.200 0.018 0.000 0.991 87 S CB -0.250 62.961 63.200 0.019 0.000 0.823 87 S HN 0.449 nan 8.310 nan 0.000 0.469 88 N N 1.543 120.257 118.700 0.024 0.000 2.142 88 N HA 0.093 4.833 4.740 -0.000 0.000 0.186 88 N C 1.566 177.096 175.510 0.033 0.000 1.023 88 N CA 0.903 53.975 53.050 0.038 0.000 0.852 88 N CB -0.392 38.126 38.487 0.051 0.000 0.998 88 N HN 0.363 nan 8.380 nan 0.000 0.424 89 I N 0.468 121.043 120.570 0.008 0.000 2.226 89 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 89 I C 1.974 178.086 176.117 -0.008 0.000 1.100 89 I CA 0.831 62.124 61.300 -0.011 0.000 1.374 89 I CB -0.298 37.683 38.000 -0.031 0.000 1.057 89 I HN 0.150 nan 8.210 nan 0.000 0.413 90 N N 0.694 119.394 118.700 -0.000 0.000 2.061 90 N HA -0.190 4.550 4.740 -0.000 0.000 0.193 90 N C 1.782 177.295 175.510 0.005 0.000 1.030 90 N CA 1.667 54.717 53.050 0.001 0.000 0.856 90 N CB -0.125 38.368 38.487 0.011 0.000 1.023 90 N HN 0.066 nan 8.380 nan 0.000 0.424 91 V N 0.973 120.896 119.914 0.015 0.000 2.255 91 V HA -0.246 3.874 4.120 -0.000 0.000 0.247 91 V C 2.211 178.317 176.094 0.020 0.000 1.051 91 V CA 1.384 63.696 62.300 0.019 0.000 1.018 91 V CB -0.568 31.270 31.823 0.025 0.000 0.641 91 V HN 0.362 nan 8.190 nan 0.000 0.445 92 I N -0.159 120.429 120.570 0.029 0.000 2.179 92 I HA -0.172 3.998 4.170 -0.000 0.000 0.242 92 I C 2.512 178.638 176.117 0.014 0.000 1.088 92 I CA 1.438 62.759 61.300 0.036 0.000 1.357 92 I CB -1.361 36.679 38.000 0.066 0.000 1.051 92 I HN 0.170 nan 8.210 nan 0.000 0.409 93 V N 1.070 120.978 119.914 -0.010 0.000 2.287 93 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 93 V C 2.649 178.731 176.094 -0.020 0.000 1.053 93 V CA 1.617 63.894 62.300 -0.038 0.000 1.027 93 V CB -0.554 31.217 31.823 -0.087 0.000 0.646 93 V HN 0.326 nan 8.190 nan 0.000 0.447 94 L N -0.622 120.596 121.223 -0.008 0.000 2.093 94 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 94 L C 2.592 179.467 176.870 0.007 0.000 1.085 94 L CA 1.467 56.309 54.840 0.003 0.000 0.755 94 L CB -0.437 41.627 42.059 0.008 0.000 0.904 94 L HN 0.391 nan 8.230 nan 0.000 0.435 95 E N -0.194 120.012 120.200 0.010 0.000 2.152 95 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 95 E C 2.317 178.924 176.600 0.012 0.000 0.983 95 E CA 0.735 57.142 56.400 0.011 0.000 0.818 95 E CB 0.049 29.756 29.700 0.013 0.000 0.758 95 E HN 0.467 nan 8.360 nan 0.000 0.467 96 L N 0.995 122.228 121.223 0.017 0.000 2.141 96 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 96 L C 2.356 179.239 176.870 0.022 0.000 1.094 96 L CA 1.257 56.113 54.840 0.026 0.000 0.763 96 L CB -0.047 42.040 42.059 0.047 0.000 0.908 96 L HN 0.087 nan 8.230 nan 0.000 0.437 97 K N -1.033 119.374 120.400 0.013 0.000 2.334 97 K HA 0.352 4.672 4.320 -0.000 0.000 0.195 97 K C 0.791 177.387 176.600 -0.008 0.000 1.045 97 K CA 0.527 56.813 56.287 -0.001 0.000 1.004 97 K CB 0.438 32.937 32.500 -0.003 0.000 0.837 97 K HN 0.117 nan 8.250 nan 0.000 0.510 101 T N -0.627 113.950 114.554 0.038 0.000 3.447 101 T HA 0.468 4.818 4.350 -0.000 0.000 0.218 101 T C -0.084 174.652 174.700 0.060 0.000 0.972 101 T CA 1.375 63.502 62.100 0.043 0.000 1.264 101 T CB 1.088 69.980 68.868 0.041 0.000 1.284 101 T HN 0.392 nan 8.240 nan 0.000 0.361 102 T N 1.625 116.231 114.554 0.086 0.000 3.295 102 T HA 0.532 4.881 4.350 -0.000 0.000 0.331 102 T C -2.088 172.712 174.700 0.167 0.000 1.142 102 T CA -0.550 61.612 62.100 0.103 0.000 1.078 102 T CB 1.537 70.441 68.868 0.060 0.000 1.150 102 T HN 0.209 nan 8.240 nan 0.000 0.465 103 F N 3.995 123.954 119.950 0.016 0.000 2.507 103 F HA 0.710 5.237 4.527 -0.000 0.000 0.325 103 F C -0.564 175.249 175.800 0.022 0.000 1.116 103 F CA -1.264 56.748 58.000 0.021 0.000 0.930 103 F CB 1.269 40.283 39.000 0.024 0.000 1.146 103 F HN 0.455 nan 8.300 nan 0.000 0.447 104 M N 6.794 125.950 119.600 -0.741 0.000 2.146 104 M HA 0.196 4.675 4.480 -0.000 0.000 0.352 104 M C -0.584 175.164 176.300 -0.919 0.000 1.343 104 M CA -0.396 54.539 55.300 -0.607 0.000 1.115 104 M CB 0.730 33.103 32.600 -0.377 0.000 1.657 104 M HN 0.734 nan 8.290 nan 0.000 0.471 105 c N 4.922 123.232 118.600 -0.483 0.000 2.347 105 c HA 0.359 4.929 4.570 -0.000 0.000 0.353 105 c C 0.089 173.906 174.090 -0.454 0.000 1.273 105 c CA -0.399 55.680 56.329 -0.417 0.000 1.861 105 c CB -0.191 42.126 42.510 -0.321 0.000 2.420 105 c HN 0.836 nan 8.230 nan 0.000 0.542 106 E N 4.153 124.133 120.200 -0.367 0.000 2.115 106 E HA 0.378 4.727 4.350 -0.000 0.000 0.282 106 E C -1.211 175.218 176.600 -0.286 0.000 0.987 106 E CA 0.029 56.279 56.400 -0.250 0.000 0.797 106 E CB 0.690 30.310 29.700 -0.134 0.000 1.086 106 E HN 0.719 nan 8.360 nan 0.000 0.397 107 Y N 1.274 121.545 120.300 -0.049 0.000 2.352 107 Y HA 0.472 5.022 4.550 -0.000 0.000 0.326 107 Y C 0.765 176.668 175.900 0.005 0.000 1.166 107 Y CA -0.936 57.154 58.100 -0.018 0.000 1.182 107 Y CB 1.145 39.538 38.460 -0.111 0.000 1.216 107 Y HN 0.528 nan 8.280 nan 0.000 0.474 108 A N 1.706 124.655 122.820 0.215 0.000 2.386 108 A HA 0.079 4.398 4.320 -0.000 0.000 0.246 108 A C 0.924 178.605 177.584 0.162 0.000 1.089 108 A CA -0.172 51.951 52.037 0.144 0.000 0.790 108 A CB 0.136 19.209 19.000 0.121 0.000 1.042 108 A HN 0.888 nan 8.150 nan 0.000 0.497 109 D N 0.089 120.555 120.400 0.110 0.000 2.149 109 D HA -0.051 4.589 4.640 -0.000 0.000 0.201 109 D C 0.062 176.432 176.300 0.117 0.000 0.972 109 D CA 1.083 55.144 54.000 0.102 0.000 0.835 109 D CB 0.065 40.904 40.800 0.065 0.000 0.966 109 D HN 0.653 nan 8.370 nan 0.000 0.476 110 E N 1.561 121.825 120.200 0.107 0.000 2.174 110 E HA 0.192 4.542 4.350 -0.000 0.000 0.282 110 E C 0.185 176.856 176.600 0.119 0.000 0.992 110 E CA -0.203 56.252 56.400 0.092 0.000 0.803 110 E CB 1.508 31.247 29.700 0.065 0.000 1.090 110 E HN 0.109 nan 8.360 nan 0.000 0.396 111 T N -0.288 114.318 114.554 0.085 0.000 2.828 111 T HA 0.584 4.934 4.350 -0.000 0.000 0.290 111 T C 0.129 174.884 174.700 0.090 0.000 1.019 111 T CA -0.787 61.352 62.100 0.066 0.000 1.031 111 T CB 1.504 70.324 68.868 -0.081 0.000 1.001 111 T HN 0.461 nan 8.240 nan 0.000 0.531 112 A N 1.196 124.103 122.820 0.145 0.000 2.486 112 A HA 0.855 5.175 4.320 -0.000 0.000 0.289 112 A C 0.553 178.278 177.584 0.235 0.000 1.176 112 A CA -0.637 51.501 52.037 0.168 0.000 0.757 112 A CB 1.012 20.121 19.000 0.182 0.000 1.337 112 A HN 1.244 nan 8.150 nan 0.000 0.423 113 T N -1.742 112.940 114.554 0.213 0.000 2.810 113 T HA 0.390 4.740 4.350 -0.000 0.000 0.277 113 T C 1.233 176.094 174.700 0.269 0.000 0.973 113 T CA 0.235 62.495 62.100 0.266 0.000 0.949 113 T CB 0.380 69.353 68.868 0.175 0.000 1.075 113 T HN 0.657 nan 8.240 nan 0.000 0.537 114 I N 0.420 121.139 120.570 0.248 0.000 2.361 114 I HA -0.129 4.041 4.170 -0.000 0.000 0.251 114 I C 2.102 178.237 176.117 0.030 0.000 1.133 114 I CA 1.161 62.451 61.300 -0.016 0.000 1.413 114 I CB -0.132 37.912 38.000 0.073 0.000 1.073 114 I HN 0.569 nan 8.210 nan 0.000 0.424 115 V N 0.283 120.239 119.914 0.071 0.000 2.323 115 V HA -0.259 3.861 4.120 -0.000 0.000 0.244 115 V C 2.385 178.505 176.094 0.043 0.000 1.041 115 V CA 2.117 64.444 62.300 0.045 0.000 1.025 115 V CB -0.713 31.136 31.823 0.044 0.000 0.656 115 V HN 0.460 nan 8.190 nan 0.000 0.451 116 E N -0.545 119.698 120.200 0.070 0.000 2.106 116 E HA -0.213 4.137 4.350 -0.000 0.000 0.192 116 E C 2.073 178.704 176.600 0.052 0.000 0.984 116 E CA 1.176 57.609 56.400 0.054 0.000 0.806 116 E CB -0.092 29.651 29.700 0.072 0.000 0.750 116 E HN 0.574 nan 8.360 nan 0.000 0.458 117 F N 1.274 121.184 119.950 -0.065 0.000 2.075 117 F HA -0.197 4.330 4.527 -0.000 0.000 0.297 117 F C 1.920 177.716 175.800 -0.006 0.000 1.113 117 F CA 1.421 59.373 58.000 -0.079 0.000 1.218 117 F CB -0.311 38.499 39.000 -0.317 0.000 0.984 117 F HN -0.042 nan 8.300 nan 0.000 0.472 118 L N 0.279 121.463 121.223 -0.065 0.000 2.017 118 L HA -0.255 4.085 4.340 -0.000 0.000 0.208 118 L C 2.411 179.234 176.870 -0.077 0.000 1.073 118 L CA 1.385 56.166 54.840 -0.099 0.000 0.745 118 L CB -0.935 41.116 42.059 -0.012 0.000 0.894 118 L HN 0.196 nan 8.230 nan 0.000 0.432 119 N N 0.067 118.731 118.700 -0.060 0.000 2.104 119 N HA -0.224 4.516 4.740 -0.000 0.000 0.190 119 N C 1.970 177.430 175.510 -0.083 0.000 1.024 119 N CA 1.215 54.235 53.050 -0.050 0.000 0.853 119 N CB -0.203 38.263 38.487 -0.034 0.000 1.008 119 N HN 0.192 nan 8.380 nan 0.000 0.424 120 R N 0.215 120.610 120.500 -0.174 0.000 2.083 120 R HA -0.106 4.234 4.340 -0.000 0.000 0.237 120 R C 1.952 178.072 176.300 -0.299 0.000 1.137 120 R CA 1.596 57.519 56.100 -0.295 0.000 0.951 120 R CB -0.699 29.315 30.300 -0.477 0.000 0.851 120 R HN 0.315 nan 8.270 nan 0.000 0.434 121 W N -0.397 120.792 121.300 -0.185 0.000 2.467 121 W HA 0.089 4.749 4.660 -0.000 0.000 0.275 121 W C 1.841 178.362 176.519 0.003 0.000 1.239 121 W CA 0.091 57.356 57.345 -0.133 0.000 1.266 121 W CB -0.036 29.215 29.460 -0.349 0.000 1.112 121 W HN 0.089 nan 8.180 nan 0.000 0.576 122 I N -0.157 120.499 120.570 0.144 0.000 2.252 122 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 122 I C 2.269 178.434 176.117 0.080 0.000 1.102 122 I CA 1.438 62.793 61.300 0.091 0.000 1.385 122 I CB -0.664 37.353 38.000 0.029 0.000 1.064 122 I HN -0.146 nan 8.210 nan 0.000 0.414 123 T N 0.637 115.221 114.554 0.050 0.000 2.821 123 T HA -0.183 4.167 4.350 -0.000 0.000 0.267 123 T C 1.659 176.394 174.700 0.059 0.000 1.046 123 T CA 1.205 63.320 62.100 0.025 0.000 1.139 123 T CB -0.410 68.451 68.868 -0.013 0.000 0.871 123 T HN 0.299 nan 8.240 nan 0.000 0.454 124 F N 1.533 121.469 119.950 -0.023 0.000 2.102 124 F HA -0.175 4.351 4.527 -0.000 0.000 0.298 124 F C 2.361 178.205 175.800 0.073 0.000 1.105 124 F CA 0.840 58.858 58.000 0.031 0.000 1.239 124 F CB -0.720 38.349 39.000 0.116 0.000 0.991 124 F HN 0.144 nan 8.300 nan 0.000 0.474 125 C N 0.504 119.887 119.300 0.139 0.000 2.429 125 C HA -0.183 4.277 4.460 -0.000 0.000 0.277 125 C C 2.695 177.633 174.990 -0.086 0.000 1.262 125 C CA 1.309 60.333 59.018 0.010 0.000 1.733 125 C CB -1.354 26.462 27.740 0.128 0.000 2.010 125 C HN 0.570 nan 8.230 nan 0.000 0.483 126 Q N 0.286 120.060 119.800 -0.044 0.000 2.170 126 Q HA -0.175 4.165 4.340 -0.000 0.000 0.203 126 Q C 2.447 178.393 176.000 -0.090 0.000 0.976 126 Q CA 1.762 57.534 55.803 -0.052 0.000 0.858 126 Q CB -0.264 28.458 28.738 -0.027 0.000 0.907 126 Q HN 0.724 nan 8.270 nan 0.000 0.433 127 S N 0.183 115.802 115.700 -0.134 0.000 2.368 127 S HA -0.106 4.364 4.470 -0.000 0.000 0.224 127 S C 1.837 176.324 174.600 -0.188 0.000 1.029 127 S CA 0.825 58.934 58.200 -0.152 0.000 0.988 127 S CB -0.025 63.076 63.200 -0.165 0.000 0.838 127 S HN 0.279 nan 8.310 nan 0.000 0.462 128 I N 1.237 121.636 120.570 -0.285 0.000 2.333 128 I HA -0.016 4.154 4.170 -0.000 0.000 0.246 128 I C 2.294 178.327 176.117 -0.141 0.000 1.106 128 I CA 0.845 61.996 61.300 -0.248 0.000 1.411 128 I CB -1.222 36.561 38.000 -0.360 0.000 1.082 128 I HN 0.332 nan 8.210 nan 0.000 0.420 129 I N 1.613 122.114 120.570 -0.115 0.000 2.208 129 I HA -0.330 3.840 4.170 -0.000 0.000 0.245 129 I C 2.787 178.871 176.117 -0.056 0.000 1.097 129 I CA 1.912 63.172 61.300 -0.067 0.000 1.363 129 I CB -0.284 37.688 38.000 -0.046 0.000 1.051 129 I HN 0.285 nan 8.210 nan 0.000 0.413 130 S N -0.192 115.471 115.700 -0.061 0.000 2.423 130 S HA -0.172 4.297 4.470 -0.000 0.000 0.231 130 S C 1.984 176.556 174.600 -0.046 0.000 1.014 130 S CA 1.427 59.598 58.200 -0.048 0.000 0.965 130 S CB -1.085 62.086 63.200 -0.047 0.000 0.785 130 S HN 0.601 nan 8.310 nan 0.000 0.495 131 T N -0.012 114.507 114.554 -0.057 0.000 3.085 131 T HA 0.377 4.727 4.350 -0.000 0.000 0.263 131 T C 0.490 175.165 174.700 -0.042 0.000 1.127 131 T CA 0.326 62.396 62.100 -0.050 0.000 1.103 131 T CB -0.773 68.059 68.868 -0.060 0.000 0.921 131 T HN 0.576 nan 8.240 nan 0.000 0.510 132 L N 0.000 121.198 121.223 -0.042 0.000 2.949 132 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 132 L CA 0.000 54.820 54.840 -0.033 0.000 0.813 132 L CB 0.000 42.038 42.059 -0.034 0.000 0.961 132 L HN 0.000 nan 8.230 nan 0.000 0.502