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 1k90_1_E DATA FIRST_RESID 5 DATA SEQUENCE TEEQIAEFKE AFSLFDKDGD GTITTKELGT VMRSLGQNPT EAELQDMINE DATA SEQUENCE VDADGNGTID FPEFLTMMAR KMKDTDSEEE IREAFRVFDK DGNGYISAAE DATA SEQUENCE LRHVMTNLGE KLTDEEVDEM IREADIDGDG QVNYEEFVQM MTA 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.679 174.700 -0.036 0.000 1.109 5 T CA 0.000 62.084 62.100 -0.027 0.000 1.349 5 T CB 0.000 68.852 68.868 -0.027 0.000 0.612 6 E N 0.827 121.006 120.200 -0.035 0.000 2.025 6 E HA -0.008 4.343 4.350 0.001 0.000 0.198 6 E C 1.552 178.114 176.600 -0.064 0.000 0.955 6 E CA 0.152 56.529 56.400 -0.040 0.000 0.862 6 E CB -0.048 29.636 29.700 -0.026 0.000 0.837 6 E HN 0.709 nan 8.360 nan 0.000 0.488 7 E N 1.003 121.168 120.200 -0.058 0.000 2.253 7 E HA -0.215 4.136 4.350 0.001 0.000 0.202 7 E C 1.856 178.380 176.600 -0.127 0.000 1.014 7 E CA 1.047 57.400 56.400 -0.078 0.000 0.823 7 E CB -0.137 29.530 29.700 -0.054 0.000 0.736 7 E HN 0.279 nan 8.360 nan 0.000 0.478 8 Q N -0.823 118.912 119.800 -0.109 0.000 2.482 8 Q HA 0.086 4.427 4.340 0.001 0.000 0.209 8 Q C 1.759 177.644 176.000 -0.193 0.000 0.961 8 Q CA 0.449 56.177 55.803 -0.125 0.000 0.945 8 Q CB 0.492 29.194 28.738 -0.059 0.000 1.012 8 Q HN 0.438 nan 8.270 nan 0.000 0.515 9 I N -2.130 118.306 120.570 -0.223 0.000 4.881 9 I HA 0.080 4.251 4.170 0.001 0.000 0.319 9 I C 1.513 177.485 176.117 -0.242 0.000 1.205 9 I CA 0.380 61.545 61.300 -0.226 0.000 1.368 9 I CB -0.041 37.933 38.000 -0.043 0.000 1.484 9 I HN -0.129 nan 8.210 nan 0.000 0.486 10 A N 1.149 123.883 122.820 -0.144 0.000 2.234 10 A HA -0.167 4.154 4.320 0.001 0.000 0.216 10 A C 1.694 179.226 177.584 -0.086 0.000 1.167 10 A CA 1.400 53.407 52.037 -0.049 0.000 0.698 10 A CB -0.684 18.299 19.000 -0.028 0.000 0.779 10 A HN 0.512 nan 8.150 nan 0.000 0.475 11 E N -1.553 118.447 120.200 -0.333 0.000 2.511 11 E HA -0.022 4.328 4.350 0.001 0.000 0.196 11 E C 0.341 176.804 176.600 -0.228 0.000 1.066 11 E CA 0.432 56.614 56.400 -0.363 0.000 0.871 11 E CB -0.067 29.292 29.700 -0.569 0.000 0.863 11 E HN 0.781 nan 8.360 nan 0.000 0.520 12 F N -0.077 120.018 119.950 0.242 0.000 2.699 12 F HA 0.217 4.745 4.527 0.001 0.000 0.295 12 F C 1.515 177.670 175.800 0.591 0.000 1.052 12 F CA -0.199 58.064 58.000 0.439 0.000 1.239 12 F CB 0.066 39.348 39.000 0.470 0.000 1.018 12 F HN -0.220 nan 8.300 nan 0.000 0.627 13 K N 0.746 121.585 120.400 0.733 0.000 2.551 13 K HA -0.052 4.269 4.320 0.001 0.000 0.192 13 K C 1.213 178.014 176.600 0.334 0.000 1.027 13 K CA 0.606 57.277 56.287 0.640 0.000 1.059 13 K CB 0.069 32.854 32.500 0.475 0.000 0.831 13 K HN 0.320 nan 8.250 nan 0.000 0.508 14 E N -0.446 119.914 120.200 0.268 0.000 2.539 14 E HA 0.118 4.469 4.350 0.001 0.000 0.215 14 E C 0.870 177.563 176.600 0.156 0.000 0.965 14 E CA 0.016 56.517 56.400 0.169 0.000 1.019 14 E CB 0.592 30.364 29.700 0.119 0.000 1.059 14 E HN 0.260 nan 8.360 nan 0.000 0.496 15 A N 0.033 122.978 122.820 0.209 0.000 2.242 15 A HA 0.143 4.464 4.320 0.001 0.000 0.205 15 A C 0.674 178.336 177.584 0.131 0.000 1.353 15 A CA -0.404 51.738 52.037 0.174 0.000 1.005 15 A CB -0.133 19.000 19.000 0.222 0.000 1.127 15 A HN 0.272 nan 8.150 nan 0.000 0.498 16 F N 1.642 121.541 119.950 -0.084 0.000 2.778 16 F HA 0.286 4.814 4.527 0.001 0.000 0.295 16 F C 0.977 176.606 175.800 -0.284 0.000 1.262 16 F CA 0.704 58.485 58.000 -0.365 0.000 1.429 16 F CB -0.043 38.434 39.000 -0.873 0.000 1.072 16 F HN 0.122 nan 8.300 nan 0.000 0.514 17 S N -0.798 114.797 115.700 -0.175 0.000 2.658 17 S HA 0.042 4.513 4.470 0.001 0.000 0.277 17 S C 1.135 175.669 174.600 -0.110 0.000 1.078 17 S CA -0.217 57.884 58.200 -0.165 0.000 1.124 17 S CB -0.060 63.108 63.200 -0.053 0.000 1.016 17 S HN 0.299 nan 8.310 nan 0.000 0.543 18 L N 0.847 122.044 121.223 -0.044 0.000 2.395 18 L HA 0.418 4.759 4.340 0.001 0.000 0.218 18 L C -0.174 176.686 176.870 -0.017 0.000 1.130 18 L CA 1.392 56.222 54.840 -0.017 0.000 0.826 18 L CB -0.108 41.970 42.059 0.032 0.000 0.941 18 L HN 0.298 nan 8.230 nan 0.000 0.451 19 F N 0.738 120.583 119.950 -0.175 0.000 2.686 19 F HA 0.431 4.959 4.527 0.002 0.000 0.365 19 F C -1.077 174.555 175.800 -0.281 0.000 1.196 19 F CA -1.153 56.736 58.000 -0.185 0.000 1.198 19 F CB 0.249 39.158 39.000 -0.151 0.000 1.454 19 F HN -0.031 nan 8.300 nan 0.000 0.539 20 D N 3.314 123.605 120.400 -0.182 0.000 2.301 20 D HA 0.132 4.773 4.640 0.001 0.000 0.203 20 D C -1.015 175.167 176.300 -0.198 0.000 1.300 20 D CA -0.262 53.612 54.000 -0.208 0.000 0.899 20 D CB 1.072 41.650 40.800 -0.371 0.000 1.597 20 D HN 0.065 nan 8.370 nan 0.000 0.538 21 K N 2.496 122.795 120.400 -0.168 0.000 3.165 21 K HA 0.241 4.562 4.320 0.001 0.000 0.259 21 K C -0.825 175.715 176.600 -0.099 0.000 1.282 21 K CA -0.197 56.007 56.287 -0.138 0.000 1.259 21 K CB -0.065 32.356 32.500 -0.131 0.000 1.546 21 K HN 0.331 nan 8.250 nan 0.000 0.384 22 D N -0.905 119.434 120.400 -0.103 0.000 2.613 22 D HA 0.162 4.803 4.640 0.001 0.000 0.230 22 D C 0.204 176.465 176.300 -0.065 0.000 1.365 22 D CA -0.394 53.562 54.000 -0.072 0.000 0.976 22 D CB 1.220 41.981 40.800 -0.066 0.000 1.415 22 D HN 0.237 nan 8.370 nan 0.000 0.589 23 G N 2.281 111.056 108.800 -0.042 0.000 3.266 23 G HA2 0.072 4.033 3.960 0.001 0.000 0.238 23 G HA3 0.072 4.033 3.960 0.001 0.000 0.238 23 G C 0.242 175.137 174.900 -0.007 0.000 1.076 23 G CA -0.008 45.075 45.100 -0.028 0.000 1.804 23 G HN 0.461 nan 8.290 nan 0.000 0.600 24 D N -0.649 119.749 120.400 -0.003 0.000 2.557 24 D HA 0.056 4.697 4.640 0.001 0.000 0.317 24 D C 1.527 177.863 176.300 0.060 0.000 1.403 24 D CA 0.357 54.377 54.000 0.032 0.000 0.886 24 D CB 0.227 41.048 40.800 0.035 0.000 1.363 24 D HN 0.397 nan 8.370 nan 0.000 0.458 25 G N 2.375 111.181 108.800 0.010 0.000 2.179 25 G HA2 -0.275 3.686 3.960 0.001 0.000 0.257 25 G HA3 -0.275 3.686 3.960 0.001 0.000 0.257 25 G C 0.454 175.409 174.900 0.092 0.000 1.010 25 G CA 0.982 46.090 45.100 0.015 0.000 0.736 25 G HN 0.391 nan 8.290 nan 0.000 0.513 26 T N -1.024 113.549 114.554 0.031 0.000 2.821 26 T HA 0.708 5.059 4.350 0.001 0.000 0.307 26 T C 0.882 175.577 174.700 -0.010 0.000 1.034 26 T CA -0.333 61.814 62.100 0.079 0.000 0.953 26 T CB 1.577 70.492 68.868 0.079 0.000 0.968 26 T HN 1.017 nan 8.240 nan 0.000 0.462 27 I N 1.243 121.805 120.570 -0.014 0.000 4.389 27 I HA 0.854 5.025 4.170 0.001 0.000 0.227 27 I C 0.151 176.275 176.117 0.011 0.000 1.528 27 I CA -1.148 60.115 61.300 -0.062 0.000 1.068 27 I CB 1.117 39.016 38.000 -0.168 0.000 1.669 27 I HN 0.698 nan 8.210 nan 0.000 0.686 28 T N -3.710 110.847 114.554 0.006 0.000 2.812 28 T HA 0.297 4.648 4.350 0.001 0.000 0.294 28 T C 0.410 175.120 174.700 0.017 0.000 1.159 28 T CA -0.331 61.781 62.100 0.021 0.000 1.008 28 T CB 1.161 70.038 68.868 0.015 0.000 1.289 28 T HN 0.563 nan 8.240 nan 0.000 0.514 29 T N 0.594 115.160 114.554 0.021 0.000 3.077 29 T HA -0.020 4.331 4.350 0.001 0.000 0.269 29 T C 1.610 176.309 174.700 -0.002 0.000 1.146 29 T CA 1.042 63.151 62.100 0.016 0.000 1.091 29 T CB -0.364 68.515 68.868 0.018 0.000 0.892 29 T HN 0.574 nan 8.240 nan 0.000 0.533 30 K N 1.572 121.971 120.400 -0.000 0.000 1.978 30 K HA -0.130 4.191 4.320 0.001 0.000 0.214 30 K C 2.224 178.800 176.600 -0.039 0.000 1.049 30 K CA 1.464 57.750 56.287 -0.002 0.000 0.939 30 K CB -0.109 32.406 32.500 0.025 0.000 0.721 30 K HN 0.456 nan 8.250 nan 0.000 0.441 31 E N 1.830 121.990 120.200 -0.067 0.000 2.476 31 E HA -0.080 4.270 4.350 0.001 0.000 0.191 31 E C 1.808 178.275 176.600 -0.222 0.000 1.064 31 E CA 0.188 56.442 56.400 -0.243 0.000 0.866 31 E CB -0.140 29.352 29.700 -0.347 0.000 0.952 31 E HN 0.166 nan 8.360 nan 0.000 0.492 32 L N 2.091 123.255 121.223 -0.098 0.000 2.021 32 L HA -0.101 4.240 4.340 0.001 0.000 0.215 32 L C 2.092 178.942 176.870 -0.033 0.000 1.074 32 L CA 2.599 57.420 54.840 -0.033 0.000 0.760 32 L CB -0.886 41.182 42.059 0.014 0.000 0.889 32 L HN 0.223 nan 8.230 nan 0.000 0.433 33 G N -3.121 105.642 108.800 -0.061 0.000 2.985 33 G HA2 -0.011 3.950 3.960 0.001 0.000 0.209 33 G HA3 -0.011 3.950 3.960 0.001 0.000 0.209 33 G C 1.159 175.993 174.900 -0.111 0.000 1.165 33 G CA 0.699 45.766 45.100 -0.055 0.000 0.776 33 G HN 0.462 nan 8.290 nan 0.000 0.541 34 T N 0.319 114.739 114.554 -0.224 0.000 2.953 34 T HA -0.014 4.337 4.350 0.001 0.000 0.247 34 T C 2.564 177.076 174.700 -0.312 0.000 1.029 34 T CA 0.678 62.556 62.100 -0.370 0.000 1.144 34 T CB -0.005 68.372 68.868 -0.818 0.000 0.870 34 T HN 0.026 nan 8.240 nan 0.000 0.446 35 V N 2.118 121.863 119.914 -0.281 0.000 2.295 35 V HA -0.175 3.945 4.120 0.001 0.000 0.246 35 V C 2.547 178.674 176.094 0.055 0.000 1.049 35 V CA 1.674 63.907 62.300 -0.112 0.000 1.024 35 V CB -0.698 31.055 31.823 -0.117 0.000 0.648 35 V HN 0.453 nan 8.190 nan 0.000 0.447 36 M N -0.622 119.029 119.600 0.086 0.000 2.149 36 M HA -0.205 4.276 4.480 0.001 0.000 0.261 36 M C 2.253 178.590 176.300 0.062 0.000 1.064 36 M CA 1.819 57.188 55.300 0.116 0.000 1.102 36 M CB -0.469 32.184 32.600 0.088 0.000 1.369 36 M HN 0.182 nan 8.290 nan 0.000 0.408 37 R N -0.167 120.339 120.500 0.010 0.000 2.323 37 R HA 0.047 4.388 4.340 0.001 0.000 0.198 37 R C 2.054 178.361 176.300 0.012 0.000 0.988 37 R CA 0.934 57.035 56.100 0.001 0.000 1.041 37 R CB -0.209 30.076 30.300 -0.026 0.000 0.926 37 R HN 0.443 nan 8.270 nan 0.000 0.476 38 S N 0.422 116.138 115.700 0.026 0.000 2.502 38 S HA 0.099 4.570 4.470 0.001 0.000 0.215 38 S C 1.579 176.230 174.600 0.085 0.000 1.009 38 S CA -0.190 58.038 58.200 0.045 0.000 0.908 38 S CB 0.278 63.499 63.200 0.036 0.000 0.801 38 S HN 0.201 nan 8.310 nan 0.000 0.505 39 L N -0.292 121.000 121.223 0.115 0.000 2.592 39 L HA 0.412 4.753 4.340 0.001 0.000 0.227 39 L C 1.286 178.222 176.870 0.109 0.000 1.127 39 L CA 0.890 55.820 54.840 0.151 0.000 0.884 39 L CB 0.412 42.619 42.059 0.246 0.000 1.065 39 L HN 0.430 nan 8.230 nan 0.000 0.457 40 G N -1.418 107.427 108.800 0.075 0.000 2.428 40 G HA2 -0.189 3.772 3.960 0.001 0.000 0.199 40 G HA3 -0.189 3.772 3.960 0.001 0.000 0.199 40 G C 0.253 175.174 174.900 0.034 0.000 1.005 40 G CA -0.374 44.756 45.100 0.050 0.000 0.671 40 G HN 0.247 nan 8.290 nan 0.000 0.485 41 Q N 0.941 120.769 119.800 0.046 0.000 2.500 41 Q HA 0.422 4.763 4.340 0.001 0.000 0.215 41 Q C 0.455 176.463 176.000 0.014 0.000 1.062 41 Q CA 0.723 56.544 55.803 0.030 0.000 0.996 41 Q CB 0.464 29.226 28.738 0.040 0.000 1.239 41 Q HN 0.798 nan 8.270 nan 0.000 0.578 42 N N -0.779 117.923 118.700 0.004 0.000 2.581 42 N HA 0.143 4.884 4.740 0.001 0.000 0.274 42 N C -2.667 172.839 175.510 -0.008 0.000 1.629 42 N CA -0.760 52.286 53.050 -0.006 0.000 0.884 42 N CB 0.121 38.601 38.487 -0.013 0.000 1.423 42 N HN 0.258 nan 8.380 nan 0.000 0.507 43 P HA 0.080 nan 4.420 nan 0.000 0.269 43 P C 0.157 177.452 177.300 -0.009 0.000 1.215 43 P CA 0.295 63.392 63.100 -0.005 0.000 0.780 43 P CB 1.106 32.806 31.700 -0.000 0.000 0.898 44 T N 0.333 114.882 114.554 -0.008 0.000 2.899 44 T HA 0.038 4.389 4.350 0.001 0.000 0.284 44 T C 1.423 176.118 174.700 -0.008 0.000 1.004 44 T CA -0.405 61.689 62.100 -0.009 0.000 1.043 44 T CB 0.356 69.219 68.868 -0.009 0.000 1.013 44 T HN 0.318 nan 8.240 nan 0.000 0.518 45 E N 1.886 122.081 120.200 -0.009 0.000 2.114 45 E HA -0.197 4.154 4.350 0.001 0.000 0.199 45 E C 2.243 178.840 176.600 -0.005 0.000 1.008 45 E CA 1.681 58.077 56.400 -0.007 0.000 0.810 45 E CB -0.702 28.994 29.700 -0.007 0.000 0.739 45 E HN 0.772 nan 8.360 nan 0.000 0.456 46 A N 1.293 124.110 122.820 -0.005 0.000 1.892 46 A HA -0.199 4.122 4.320 0.001 0.000 0.218 46 A C 1.186 178.768 177.584 -0.003 0.000 1.188 46 A CA 1.227 53.262 52.037 -0.004 0.000 0.631 46 A CB -0.401 18.596 19.000 -0.004 0.000 0.822 46 A HN 0.187 nan 8.150 nan 0.000 0.447 47 E N -0.353 119.844 120.200 -0.004 0.000 1.856 47 E HA 0.459 4.810 4.350 0.001 0.000 0.263 47 E C -0.191 176.409 176.600 -0.001 0.000 1.137 47 E CA -0.112 56.286 56.400 -0.003 0.000 1.007 47 E CB 0.170 29.868 29.700 -0.004 0.000 1.117 47 E HN 0.580 nan 8.360 nan 0.000 0.438 48 L N 0.236 121.459 121.223 0.000 0.000 1.665 48 L HA -0.035 4.306 4.340 0.001 0.000 0.152 48 L C 1.815 178.688 176.870 0.005 0.000 1.320 48 L CA -0.027 54.815 54.840 0.003 0.000 1.147 48 L CB 0.039 42.098 42.059 0.001 0.000 2.398 48 L HN 0.175 nan 8.230 nan 0.000 0.483 49 Q N 0.977 120.779 119.800 0.004 0.000 2.123 49 Q HA -0.128 4.213 4.340 0.001 0.000 0.196 49 Q C 1.361 177.362 176.000 0.003 0.000 0.958 49 Q CA 1.508 57.314 55.803 0.004 0.000 0.841 49 Q CB -0.006 28.734 28.738 0.003 0.000 0.915 49 Q HN 0.530 nan 8.270 nan 0.000 0.455 50 D N 1.282 121.682 120.400 0.001 0.000 2.271 50 D HA -0.234 4.407 4.640 0.001 0.000 0.207 50 D C 1.764 178.063 176.300 -0.001 0.000 0.983 50 D CA 1.567 55.566 54.000 -0.001 0.000 0.878 50 D CB -0.187 40.612 40.800 -0.002 0.000 0.920 50 D HN 0.485 nan 8.370 nan 0.000 0.479 51 M N -1.455 118.144 119.600 -0.001 0.000 2.615 51 M HA 0.232 4.713 4.480 0.001 0.000 0.262 51 M C 1.601 177.900 176.300 -0.002 0.000 1.198 51 M CA 0.022 55.320 55.300 -0.003 0.000 1.165 51 M CB 0.024 32.621 32.600 -0.006 0.000 1.310 51 M HN -0.129 nan 8.290 nan 0.000 0.494 52 I N 2.304 122.876 120.570 0.004 0.000 3.684 52 I HA 0.082 4.253 4.170 0.001 0.000 0.308 52 I C 1.180 177.301 176.117 0.007 0.000 1.263 52 I CA 0.476 61.781 61.300 0.008 0.000 1.174 52 I CB -0.953 37.057 38.000 0.016 0.000 1.021 52 I HN 0.438 nan 8.210 nan 0.000 0.451 53 N N -0.401 118.300 118.700 0.003 0.000 2.463 53 N HA -0.038 4.703 4.740 0.001 0.000 0.183 53 N C 1.668 177.178 175.510 0.001 0.000 1.064 53 N CA 0.782 53.834 53.050 0.003 0.000 0.879 53 N CB 0.166 38.654 38.487 0.002 0.000 1.148 53 N HN 0.437 nan 8.380 nan 0.000 0.451 54 E N -0.204 119.995 120.200 -0.001 0.000 2.035 54 E HA -0.057 4.294 4.350 0.001 0.000 0.191 54 E C 1.653 178.251 176.600 -0.004 0.000 0.966 54 E CA 0.707 57.105 56.400 -0.003 0.000 0.823 54 E CB -0.364 29.333 29.700 -0.005 0.000 0.791 54 E HN 0.082 nan 8.360 nan 0.000 0.459 55 V N 1.531 121.441 119.914 -0.007 0.000 2.469 55 V HA -0.174 3.947 4.120 0.001 0.000 0.251 55 V C 0.506 176.597 176.094 -0.005 0.000 1.064 55 V CA 2.072 64.367 62.300 -0.009 0.000 1.066 55 V CB -0.215 31.598 31.823 -0.016 0.000 0.667 55 V HN 0.289 nan 8.190 nan 0.000 0.461 56 D N -0.195 120.205 120.400 0.000 0.000 2.564 56 D HA 0.388 5.028 4.640 0.001 0.000 0.226 56 D C 0.854 177.157 176.300 0.006 0.000 1.149 56 D CA 0.425 54.429 54.000 0.006 0.000 0.994 56 D CB 0.710 41.517 40.800 0.012 0.000 1.029 56 D HN 0.375 nan 8.370 nan 0.000 0.517 57 A N 2.670 125.492 122.820 0.004 0.000 2.252 57 A HA -0.005 4.316 4.320 0.001 0.000 0.207 57 A C 1.543 179.131 177.584 0.007 0.000 1.194 57 A CA 0.352 52.392 52.037 0.004 0.000 0.809 57 A CB 0.001 19.003 19.000 0.002 0.000 0.814 57 A HN 0.467 nan 8.150 nan 0.000 0.482 58 D N -0.578 119.828 120.400 0.009 0.000 2.394 58 D HA 0.265 4.906 4.640 0.001 0.000 0.237 58 D C 1.253 177.561 176.300 0.013 0.000 1.028 58 D CA 1.534 55.542 54.000 0.012 0.000 0.937 58 D CB -0.180 40.629 40.800 0.016 0.000 1.072 58 D HN 0.553 nan 8.370 nan 0.000 0.457 59 G N 0.941 109.750 108.800 0.015 0.000 2.370 59 G HA2 -0.311 3.650 3.960 0.001 0.000 0.295 59 G HA3 -0.311 3.650 3.960 0.001 0.000 0.295 59 G C 0.409 175.318 174.900 0.016 0.000 1.045 59 G CA 0.762 45.871 45.100 0.015 0.000 1.199 59 G HN 0.445 nan 8.290 nan 0.000 0.513 60 N N -0.201 118.511 118.700 0.020 0.000 2.356 60 N HA 0.360 5.100 4.740 0.001 0.000 0.178 60 N C 2.171 177.693 175.510 0.020 0.000 1.075 60 N CA 1.887 54.949 53.050 0.019 0.000 0.889 60 N CB 0.019 38.520 38.487 0.022 0.000 0.999 60 N HN 1.526 nan 8.380 nan 0.000 0.464 61 G N -1.232 107.582 108.800 0.023 0.000 2.358 61 G HA2 -0.242 3.719 3.960 0.001 0.000 0.224 61 G HA3 -0.242 3.719 3.960 0.001 0.000 0.224 61 G C 0.119 175.037 174.900 0.029 0.000 1.073 61 G CA 0.450 45.563 45.100 0.023 0.000 0.635 61 G HN 0.370 nan 8.290 nan 0.000 0.509 62 T N 2.064 116.637 114.554 0.032 0.000 2.747 62 T HA 0.626 4.977 4.350 0.001 0.000 0.301 62 T C -0.364 174.372 174.700 0.060 0.000 0.952 62 T CA 0.126 62.251 62.100 0.040 0.000 0.983 62 T CB 1.198 70.087 68.868 0.035 0.000 0.930 62 T HN 0.309 nan 8.240 nan 0.000 0.494 63 I N 4.348 124.966 120.570 0.080 0.000 2.378 63 I HA 0.334 4.505 4.170 0.001 0.000 0.291 63 I C 0.491 176.724 176.117 0.193 0.000 0.992 63 I CA -0.878 60.493 61.300 0.120 0.000 1.154 63 I CB 1.690 39.763 38.000 0.122 0.000 1.315 63 I HN 0.605 nan 8.210 nan 0.000 0.448 64 D N 4.943 125.472 120.400 0.216 0.000 2.406 64 D HA 0.154 4.795 4.640 0.001 0.000 0.288 64 D C 1.072 177.611 176.300 0.398 0.000 1.186 64 D CA 0.081 54.278 54.000 0.328 0.000 1.098 64 D CB 0.143 41.087 40.800 0.240 0.000 1.160 64 D HN 0.380 nan 8.370 nan 0.000 0.561 65 F N -0.223 119.809 119.950 0.135 0.000 2.274 65 F HA 0.118 4.646 4.527 0.001 0.000 0.288 65 F C -0.916 174.810 175.800 -0.123 0.000 1.069 65 F CA -0.570 57.285 58.000 -0.242 0.000 1.343 65 F CB -0.196 38.780 39.000 -0.040 0.000 1.089 65 F HN 0.068 nan 8.300 nan 0.000 0.517 66 P HA -0.214 nan 4.420 nan 0.000 0.217 66 P C 0.672 177.964 177.300 -0.013 0.000 1.148 66 P CA 1.898 64.988 63.100 -0.017 0.000 0.834 66 P CB -0.077 31.634 31.700 0.018 0.000 0.783 67 E N -2.296 117.935 120.200 0.051 0.000 2.122 67 E HA -0.104 4.246 4.350 0.001 0.000 0.190 67 E C 1.749 178.371 176.600 0.036 0.000 0.977 67 E CA 0.435 56.859 56.400 0.039 0.000 0.820 67 E CB -0.585 29.159 29.700 0.074 0.000 0.770 67 E HN 0.195 nan 8.360 nan 0.000 0.462 68 F N 1.988 121.861 119.950 -0.129 0.000 2.134 68 F HA -0.138 4.390 4.527 0.001 0.000 0.299 68 F C 1.784 177.400 175.800 -0.308 0.000 1.097 68 F CA 1.200 59.060 58.000 -0.233 0.000 1.264 68 F CB -0.216 38.488 39.000 -0.494 0.000 1.001 68 F HN -0.095 nan 8.300 nan 0.000 0.479 69 L N -0.619 120.407 121.223 -0.328 0.000 1.961 69 L HA -0.260 4.081 4.340 0.001 0.000 0.210 69 L C 2.326 178.971 176.870 -0.374 0.000 1.072 69 L CA 2.044 56.597 54.840 -0.478 0.000 0.749 69 L CB -1.422 40.434 42.059 -0.337 0.000 0.889 69 L HN 0.025 nan 8.230 nan 0.000 0.432 70 T N -0.270 114.153 114.554 -0.218 0.000 2.869 70 T HA -0.241 4.110 4.350 0.001 0.000 0.270 70 T C 1.790 176.390 174.700 -0.167 0.000 1.082 70 T CA 1.350 63.359 62.100 -0.150 0.000 1.123 70 T CB -0.178 68.635 68.868 -0.091 0.000 0.856 70 T HN 0.202 nan 8.240 nan 0.000 0.499 71 M N 0.272 119.737 119.600 -0.225 0.000 2.150 71 M HA 0.047 4.528 4.480 0.001 0.000 0.260 71 M C 2.021 178.171 176.300 -0.250 0.000 1.088 71 M CA 1.365 56.542 55.300 -0.204 0.000 1.108 71 M CB -0.300 32.190 32.600 -0.183 0.000 1.263 71 M HN 0.103 nan 8.290 nan 0.000 0.431 72 M N 0.656 119.992 119.600 -0.439 0.000 2.800 72 M HA -0.050 4.431 4.480 0.001 0.000 0.235 72 M C 1.726 177.911 176.300 -0.192 0.000 1.057 72 M CA 0.473 55.559 55.300 -0.358 0.000 1.066 72 M CB -1.880 30.350 32.600 -0.616 0.000 1.558 72 M HN 0.365 nan 8.290 nan 0.000 0.551 73 A N 1.007 123.722 122.820 -0.175 0.000 1.952 73 A HA -0.186 4.135 4.320 0.001 0.000 0.206 73 A C 2.127 179.694 177.584 -0.029 0.000 1.213 73 A CA 1.681 53.673 52.037 -0.074 0.000 0.690 73 A CB -0.677 18.275 19.000 -0.079 0.000 0.854 73 A HN 0.482 nan 8.150 nan 0.000 0.485 74 R N -0.551 119.928 120.500 -0.035 0.000 2.328 74 R HA -0.014 4.327 4.340 0.001 0.000 0.206 74 R C 1.729 178.020 176.300 -0.016 0.000 0.990 74 R CA 0.465 56.554 56.100 -0.018 0.000 1.085 74 R CB -0.040 30.248 30.300 -0.019 0.000 0.998 74 R HN 0.379 nan 8.270 nan 0.000 0.484 75 K N 0.302 120.687 120.400 -0.024 0.000 2.031 75 K HA -0.047 4.274 4.320 0.001 0.000 0.205 75 K C 0.345 176.948 176.600 0.005 0.000 1.049 75 K CA 1.154 57.430 56.287 -0.018 0.000 0.939 75 K CB 0.061 32.537 32.500 -0.040 0.000 0.717 75 K HN 0.132 nan 8.250 nan 0.000 0.438 76 M N 1.983 121.597 119.600 0.024 0.000 3.596 76 M HA 0.031 4.511 4.480 0.001 0.000 0.212 76 M C 0.566 176.881 176.300 0.025 0.000 1.519 76 M CA 0.225 55.547 55.300 0.037 0.000 1.670 76 M CB 0.626 33.265 32.600 0.065 0.000 1.113 76 M HN -0.097 nan 8.290 nan 0.000 0.565 77 K N 0.481 120.890 120.400 0.016 0.000 2.629 77 K HA 0.144 4.465 4.320 0.001 0.000 0.239 77 K C 1.322 177.930 176.600 0.014 0.000 1.102 77 K CA 0.596 56.890 56.287 0.012 0.000 1.019 77 K CB -0.131 32.372 32.500 0.006 0.000 1.481 77 K HN 0.279 nan 8.250 nan 0.000 0.455 78 D N -0.447 119.960 120.400 0.013 0.000 2.277 78 D HA -0.077 4.564 4.640 0.001 0.000 0.208 78 D C 1.310 177.622 176.300 0.019 0.000 0.962 78 D CA 0.982 54.990 54.000 0.015 0.000 0.865 78 D CB 0.048 40.855 40.800 0.011 0.000 0.939 78 D HN 0.299 nan 8.370 nan 0.000 0.510 79 T N -1.129 113.436 114.554 0.018 0.000 3.163 79 T HA -0.109 4.242 4.350 0.001 0.000 0.260 79 T C 0.878 175.596 174.700 0.031 0.000 1.156 79 T CA 0.775 62.888 62.100 0.021 0.000 1.072 79 T CB -0.284 68.594 68.868 0.018 0.000 0.937 79 T HN -0.037 nan 8.240 nan 0.000 0.528 80 D N -0.069 120.350 120.400 0.032 0.000 2.325 80 D HA 0.182 4.823 4.640 0.001 0.000 0.225 80 D C 1.044 177.369 176.300 0.043 0.000 1.096 80 D CA -0.014 54.009 54.000 0.037 0.000 0.844 80 D CB -0.004 40.814 40.800 0.031 0.000 0.925 80 D HN 0.199 nan 8.370 nan 0.000 0.513 81 S N 0.086 115.812 115.700 0.044 0.000 2.906 81 S HA -0.034 4.437 4.470 0.001 0.000 0.234 81 S C 1.498 176.144 174.600 0.077 0.000 0.973 81 S CA -0.199 58.032 58.200 0.052 0.000 1.036 81 S CB -0.042 63.185 63.200 0.045 0.000 0.798 81 S HN 0.389 nan 8.310 nan 0.000 0.498 82 E N 1.726 121.979 120.200 0.088 0.000 2.118 82 E HA -0.217 4.134 4.350 0.001 0.000 0.195 82 E C 1.488 178.184 176.600 0.159 0.000 0.992 82 E CA 0.997 57.480 56.400 0.138 0.000 0.804 82 E CB 0.105 29.895 29.700 0.150 0.000 0.741 82 E HN 0.395 nan 8.360 nan 0.000 0.458 83 E N 0.763 121.026 120.200 0.104 0.000 2.035 83 E HA -0.246 4.105 4.350 0.001 0.000 0.204 83 E C 1.995 178.649 176.600 0.090 0.000 1.025 83 E CA 1.669 58.116 56.400 0.079 0.000 0.835 83 E CB -0.358 29.368 29.700 0.044 0.000 0.764 83 E HN 0.317 nan 8.360 nan 0.000 0.457 84 E N 0.567 120.816 120.200 0.083 0.000 2.160 84 E HA -0.132 4.219 4.350 0.001 0.000 0.195 84 E C 2.189 178.871 176.600 0.136 0.000 0.991 84 E CA 0.633 57.082 56.400 0.081 0.000 0.810 84 E CB -0.289 29.450 29.700 0.066 0.000 0.742 84 E HN 0.330 nan 8.360 nan 0.000 0.466 85 I N 0.265 120.951 120.570 0.194 0.000 2.142 85 I HA -0.287 3.884 4.170 0.001 0.000 0.240 85 I C 2.620 178.983 176.117 0.409 0.000 1.078 85 I CA 1.191 62.681 61.300 0.317 0.000 1.343 85 I CB -0.280 37.903 38.000 0.305 0.000 1.046 85 I HN 0.061 nan 8.210 nan 0.000 0.405 86 R N 1.307 122.039 120.500 0.388 0.000 2.091 86 R HA -0.218 4.123 4.340 0.001 0.000 0.238 86 R C 2.020 178.413 176.300 0.156 0.000 1.136 86 R CA 1.873 58.177 56.100 0.341 0.000 0.959 86 R CB -0.137 30.200 30.300 0.061 0.000 0.856 86 R HN 0.426 nan 8.270 nan 0.000 0.437 87 E N -0.405 119.845 120.200 0.082 0.000 2.208 87 E HA -0.105 4.246 4.350 0.001 0.000 0.193 87 E C 1.840 178.424 176.600 -0.027 0.000 0.988 87 E CA 0.799 57.197 56.400 -0.004 0.000 0.828 87 E CB 0.036 29.729 29.700 -0.012 0.000 0.763 87 E HN 0.465 nan 8.360 nan 0.000 0.478 88 A N 1.228 124.079 122.820 0.052 0.000 1.873 88 A HA -0.175 4.146 4.320 0.001 0.000 0.215 88 A C 1.951 179.478 177.584 -0.095 0.000 1.186 88 A CA 0.927 52.963 52.037 -0.002 0.000 0.616 88 A CB -0.661 18.459 19.000 0.200 0.000 0.823 88 A HN 0.354 nan 8.150 nan 0.000 0.442 89 F N 1.206 121.025 119.950 -0.219 0.000 2.120 89 F HA -0.175 4.353 4.527 0.001 0.000 0.300 89 F C 2.127 177.789 175.800 -0.230 0.000 1.095 89 F CA 1.813 59.517 58.000 -0.493 0.000 1.249 89 F CB -0.547 38.126 39.000 -0.545 0.000 0.995 89 F HN 0.154 nan 8.300 nan 0.000 0.480 90 R N -0.359 119.883 120.500 -0.430 0.000 2.285 90 R HA -0.063 4.278 4.340 0.001 0.000 0.213 90 R C 2.020 178.124 176.300 -0.327 0.000 1.068 90 R CA 1.015 56.824 56.100 -0.485 0.000 1.004 90 R CB -0.318 29.794 30.300 -0.313 0.000 0.873 90 R HN 0.287 nan 8.270 nan 0.000 0.467 91 V N -0.256 119.473 119.914 -0.309 0.000 2.535 91 V HA -0.139 3.981 4.120 0.001 0.000 0.246 91 V C 1.691 177.625 176.094 -0.267 0.000 1.045 91 V CA 1.473 63.587 62.300 -0.310 0.000 1.058 91 V CB -0.415 31.166 31.823 -0.403 0.000 0.689 91 V HN 0.174 nan 8.190 nan 0.000 0.461 92 F N 0.408 120.300 119.950 -0.096 0.000 2.060 92 F HA -0.069 4.459 4.527 0.001 0.000 0.295 92 F C 1.469 177.235 175.800 -0.058 0.000 1.120 92 F CA 1.256 59.241 58.000 -0.025 0.000 1.205 92 F CB -0.208 38.827 39.000 0.059 0.000 0.986 92 F HN 0.118 nan 8.300 nan 0.000 0.470 93 D N 1.503 121.924 120.400 0.035 0.000 2.389 93 D HA -0.059 4.582 4.640 0.001 0.000 0.278 93 D C 1.050 177.310 176.300 -0.067 0.000 1.398 93 D CA 0.164 54.126 54.000 -0.062 0.000 1.090 93 D CB 0.200 40.800 40.800 -0.333 0.000 1.108 93 D HN 0.399 nan 8.370 nan 0.000 0.532 94 K N 2.423 122.831 120.400 0.014 0.000 2.057 94 K HA -0.150 4.171 4.320 0.001 0.000 0.206 94 K C 0.956 177.554 176.600 -0.004 0.000 1.050 94 K CA 1.205 57.496 56.287 0.007 0.000 0.935 94 K CB -0.080 32.459 32.500 0.065 0.000 0.715 94 K HN 0.324 nan 8.250 nan 0.000 0.439 95 D N 0.388 120.797 120.400 0.015 0.000 2.340 95 D HA 0.026 4.667 4.640 0.001 0.000 0.220 95 D C 0.742 177.037 176.300 -0.008 0.000 1.039 95 D CA 0.503 54.511 54.000 0.013 0.000 0.866 95 D CB -0.083 40.739 40.800 0.036 0.000 0.913 95 D HN 0.429 nan 8.370 nan 0.000 0.523 96 G N 3.042 111.814 108.800 -0.046 0.000 2.395 96 G HA2 -0.356 3.605 3.960 0.001 0.000 0.300 96 G HA3 -0.356 3.605 3.960 0.001 0.000 0.300 96 G C 0.778 175.660 174.900 -0.031 0.000 0.998 96 G CA 0.663 45.714 45.100 -0.081 0.000 1.046 96 G HN 0.571 nan 8.290 nan 0.000 0.513 97 N N -0.168 118.547 118.700 0.024 0.000 2.392 97 N HA 0.237 4.978 4.740 0.001 0.000 0.177 97 N C 1.674 177.262 175.510 0.129 0.000 1.066 97 N CA 1.258 54.371 53.050 0.104 0.000 0.895 97 N CB 0.063 38.652 38.487 0.171 0.000 0.988 97 N HN 1.527 nan 8.380 nan 0.000 0.457 98 G N -0.891 107.926 108.800 0.029 0.000 2.192 98 G HA2 -0.164 3.797 3.960 0.001 0.000 0.193 98 G HA3 -0.164 3.797 3.960 0.001 0.000 0.193 98 G C -0.570 174.237 174.900 -0.155 0.000 0.999 98 G CA 0.048 45.084 45.100 -0.105 0.000 0.659 98 G HN 0.374 nan 8.290 nan 0.000 0.503 99 Y N -0.333 120.130 120.300 0.272 0.000 2.581 99 Y HA 0.745 5.295 4.550 0.001 0.000 0.345 99 Y C 0.452 176.519 175.900 0.278 0.000 1.036 99 Y CA -1.313 56.976 58.100 0.315 0.000 1.042 99 Y CB 1.358 39.920 38.460 0.171 0.000 1.289 99 Y HN 0.077 nan 8.280 nan 0.000 0.471 100 I N 1.474 122.312 120.570 0.448 0.000 2.392 100 I HA 0.417 4.588 4.170 0.001 0.000 0.295 100 I C -0.197 176.038 176.117 0.198 0.000 0.985 100 I CA -0.298 61.182 61.300 0.300 0.000 1.221 100 I CB 1.525 39.685 38.000 0.266 0.000 1.366 100 I HN 0.572 nan 8.210 nan 0.000 0.467 101 S N 3.154 118.945 115.700 0.151 0.000 2.758 101 S HA 0.524 4.995 4.470 0.001 0.000 0.292 101 S C 0.997 175.643 174.600 0.077 0.000 1.131 101 S CA -0.310 57.951 58.200 0.101 0.000 0.997 101 S CB 1.734 64.987 63.200 0.088 0.000 1.111 101 S HN 0.753 nan 8.310 nan 0.000 0.552 102 A N 0.798 123.650 122.820 0.053 0.000 1.855 102 A HA 0.249 4.569 4.320 0.001 0.000 0.213 102 A C 2.165 179.780 177.584 0.051 0.000 1.195 102 A CA 1.317 53.378 52.037 0.040 0.000 0.610 102 A CB -1.404 17.610 19.000 0.024 0.000 0.837 102 A HN 0.889 nan 8.150 nan 0.000 0.444 103 A N -0.075 122.771 122.820 0.042 0.000 2.024 103 A HA -0.182 4.139 4.320 0.001 0.000 0.220 103 A C 1.883 179.522 177.584 0.092 0.000 1.164 103 A CA 1.734 53.787 52.037 0.027 0.000 0.643 103 A CB -0.448 18.549 19.000 -0.005 0.000 0.806 103 A HN 0.677 nan 8.150 nan 0.000 0.451 104 E N -0.877 119.400 120.200 0.128 0.000 2.011 104 E HA -0.117 4.234 4.350 0.001 0.000 0.191 104 E C 1.979 178.714 176.600 0.226 0.000 0.980 104 E CA 0.984 57.505 56.400 0.201 0.000 0.814 104 E CB -0.404 29.404 29.700 0.180 0.000 0.775 104 E HN 0.432 nan 8.360 nan 0.000 0.454 105 L N 2.081 123.391 121.223 0.146 0.000 2.043 105 L HA -0.231 4.110 4.340 0.001 0.000 0.212 105 L C 2.416 179.369 176.870 0.139 0.000 1.075 105 L CA 1.839 56.734 54.840 0.092 0.000 0.752 105 L CB -0.570 41.464 42.059 -0.042 0.000 0.891 105 L HN 0.031 nan 8.230 nan 0.000 0.432 106 R N -1.616 118.955 120.500 0.118 0.000 2.073 106 R HA -0.228 4.113 4.340 0.001 0.000 0.234 106 R C 2.449 178.858 176.300 0.182 0.000 1.134 106 R CA 1.867 58.035 56.100 0.113 0.000 0.952 106 R CB -0.605 29.737 30.300 0.070 0.000 0.850 106 R HN 0.651 nan 8.270 nan 0.000 0.433 107 H N -0.517 118.601 119.070 0.081 0.000 2.290 107 H HA -0.129 4.428 4.556 0.001 0.000 0.298 107 H C 2.086 177.474 175.328 0.100 0.000 1.087 107 H CA 1.761 57.856 56.048 0.078 0.000 1.291 107 H CB 0.168 29.975 29.762 0.074 0.000 1.369 107 H HN 0.077 nan 8.280 nan 0.000 0.492 108 V N 0.922 120.978 119.914 0.237 0.000 2.282 108 V HA -0.351 3.770 4.120 0.001 0.000 0.249 108 V C 2.584 178.781 176.094 0.173 0.000 1.057 108 V CA 1.711 64.125 62.300 0.190 0.000 1.032 108 V CB -0.424 31.659 31.823 0.433 0.000 0.645 108 V HN 0.469 nan 8.190 nan 0.000 0.447 109 M N 0.773 120.488 119.600 0.192 0.000 2.077 109 M HA -0.112 4.369 4.480 0.001 0.000 0.261 109 M C 2.456 178.822 176.300 0.109 0.000 1.070 109 M CA 2.416 57.803 55.300 0.144 0.000 1.125 109 M CB -2.013 30.659 32.600 0.120 0.000 1.339 109 M HN 0.650 nan 8.290 nan 0.000 0.409 110 T N -1.783 112.843 114.554 0.119 0.000 3.139 110 T HA -0.060 4.291 4.350 0.001 0.000 0.267 110 T C 1.301 176.057 174.700 0.093 0.000 1.164 110 T CA 0.993 63.156 62.100 0.105 0.000 1.075 110 T CB -0.402 68.541 68.868 0.124 0.000 0.904 110 T HN 0.286 nan 8.240 nan 0.000 0.540 111 N N 0.201 118.947 118.700 0.077 0.000 2.332 111 N HA 0.270 5.011 4.740 0.001 0.000 0.190 111 N C 1.094 176.621 175.510 0.028 0.000 1.117 111 N CA 0.109 53.181 53.050 0.036 0.000 0.883 111 N CB 0.398 38.875 38.487 -0.018 0.000 1.089 111 N HN 0.395 nan 8.380 nan 0.000 0.480 112 L N 0.188 121.438 121.223 0.045 0.000 2.629 112 L HA 0.244 4.584 4.340 0.001 0.000 0.230 112 L C 1.128 178.021 176.870 0.039 0.000 1.151 112 L CA 0.155 55.019 54.840 0.040 0.000 0.924 112 L CB -0.126 41.968 42.059 0.059 0.000 1.137 112 L HN 0.166 nan 8.230 nan 0.000 0.457 113 G N 0.717 109.541 108.800 0.039 0.000 2.176 113 G HA2 -0.307 3.654 3.960 0.001 0.000 0.253 113 G HA3 -0.307 3.654 3.960 0.001 0.000 0.253 113 G C 0.215 175.137 174.900 0.037 0.000 0.979 113 G CA 0.193 45.313 45.100 0.034 0.000 0.641 113 G HN 0.385 nan 8.290 nan 0.000 0.530 114 E N 1.445 121.673 120.200 0.046 0.000 2.167 114 E HA 0.468 4.819 4.350 0.001 0.000 0.247 114 E C 0.349 176.978 176.600 0.048 0.000 0.961 114 E CA -0.749 55.678 56.400 0.045 0.000 0.797 114 E CB 0.094 29.824 29.700 0.049 0.000 1.182 114 E HN 0.109 nan 8.360 nan 0.000 0.437 115 K N 4.164 124.588 120.400 0.041 0.000 2.395 115 K HA 0.108 4.429 4.320 0.001 0.000 0.283 115 K C -0.099 176.523 176.600 0.036 0.000 1.068 115 K CA 0.137 56.448 56.287 0.041 0.000 1.039 115 K CB -0.006 32.514 32.500 0.033 0.000 0.924 115 K HN 0.581 nan 8.250 nan 0.000 0.468 116 L N 2.382 123.630 121.223 0.041 0.000 2.343 116 L HA 0.239 4.580 4.340 0.001 0.000 0.275 116 L C 1.101 177.987 176.870 0.026 0.000 1.056 116 L CA -0.810 54.050 54.840 0.033 0.000 0.804 116 L CB 1.359 43.441 42.059 0.037 0.000 1.203 116 L HN 0.597 nan 8.230 nan 0.000 0.440 117 T N -2.924 111.642 114.554 0.019 0.000 2.918 117 T HA 0.047 4.398 4.350 0.001 0.000 0.302 117 T C 0.612 175.320 174.700 0.013 0.000 1.045 117 T CA -0.779 61.329 62.100 0.015 0.000 1.114 117 T CB 0.777 69.651 68.868 0.011 0.000 0.965 117 T HN 0.485 nan 8.240 nan 0.000 0.540 118 D N 0.750 121.157 120.400 0.010 0.000 2.389 118 D HA -0.055 4.586 4.640 0.001 0.000 0.221 118 D C 1.608 177.912 176.300 0.006 0.000 0.974 118 D CA 0.694 54.698 54.000 0.008 0.000 0.923 118 D CB 0.138 40.940 40.800 0.004 0.000 0.892 118 D HN 0.624 nan 8.370 nan 0.000 0.518 119 E N 0.280 120.483 120.200 0.006 0.000 2.132 119 E HA -0.002 4.348 4.350 0.001 0.000 0.193 119 E C 1.867 178.469 176.600 0.004 0.000 0.951 119 E CA 0.196 56.598 56.400 0.004 0.000 0.843 119 E CB 0.032 29.734 29.700 0.003 0.000 0.807 119 E HN 0.374 nan 8.360 nan 0.000 0.467 120 E N 0.834 121.037 120.200 0.006 0.000 2.085 120 E HA -0.144 4.207 4.350 0.001 0.000 0.194 120 E C 2.223 178.825 176.600 0.003 0.000 0.994 120 E CA 1.247 57.650 56.400 0.004 0.000 0.801 120 E CB -0.009 29.696 29.700 0.008 0.000 0.743 120 E HN -0.017 nan 8.360 nan 0.000 0.453 121 V N 2.382 122.301 119.914 0.008 0.000 2.214 121 V HA -0.329 3.792 4.120 0.001 0.000 0.247 121 V C 1.839 177.934 176.094 0.001 0.000 1.051 121 V CA 2.257 64.562 62.300 0.008 0.000 1.003 121 V CB -0.629 31.204 31.823 0.016 0.000 0.635 121 V HN 0.274 nan 8.190 nan 0.000 0.447 122 D N -0.652 119.750 120.400 0.003 0.000 2.280 122 D HA -0.210 4.431 4.640 0.001 0.000 0.206 122 D C 2.146 178.444 176.300 -0.004 0.000 0.988 122 D CA 1.229 55.229 54.000 0.001 0.000 0.886 122 D CB -0.132 40.668 40.800 0.001 0.000 0.914 122 D HN 0.478 nan 8.370 nan 0.000 0.473 123 E N 0.731 120.928 120.200 -0.005 0.000 2.028 123 E HA -0.092 4.259 4.350 0.001 0.000 0.190 123 E C 2.287 178.878 176.600 -0.015 0.000 0.984 123 E CA 0.452 56.847 56.400 -0.009 0.000 0.800 123 E CB -0.086 29.610 29.700 -0.007 0.000 0.758 123 E HN 0.324 nan 8.360 nan 0.000 0.448 124 M N 0.248 119.838 119.600 -0.018 0.000 2.082 124 M HA -0.213 4.267 4.480 0.001 0.000 0.258 124 M C 2.545 178.824 176.300 -0.035 0.000 1.071 124 M CA 1.642 56.924 55.300 -0.030 0.000 1.103 124 M CB -0.682 31.898 32.600 -0.034 0.000 1.307 124 M HN 0.059 nan 8.290 nan 0.000 0.409 125 I N -0.239 120.316 120.570 -0.024 0.000 2.145 125 I HA -0.338 3.833 4.170 0.001 0.000 0.244 125 I C 2.706 178.815 176.117 -0.014 0.000 1.075 125 I CA 1.493 62.785 61.300 -0.014 0.000 1.332 125 I CB -0.571 37.431 38.000 0.003 0.000 1.033 125 I HN 0.283 nan 8.210 nan 0.000 0.410 126 R N 1.038 121.530 120.500 -0.013 0.000 2.120 126 R HA -0.148 4.193 4.340 0.001 0.000 0.234 126 R C 2.120 178.408 176.300 -0.021 0.000 1.123 126 R CA 1.203 57.295 56.100 -0.013 0.000 0.975 126 R CB -0.278 30.015 30.300 -0.011 0.000 0.866 126 R HN 0.339 nan 8.270 nan 0.000 0.446 127 E N -0.210 119.973 120.200 -0.029 0.000 2.023 127 E HA -0.190 4.161 4.350 0.001 0.000 0.196 127 E C 1.734 178.306 176.600 -0.047 0.000 1.003 127 E CA 1.822 58.199 56.400 -0.038 0.000 0.809 127 E CB -0.387 29.286 29.700 -0.045 0.000 0.755 127 E HN 0.433 nan 8.360 nan 0.000 0.449 128 A N 1.207 123.991 122.820 -0.060 0.000 2.123 128 A HA -0.062 4.259 4.320 0.001 0.000 0.214 128 A C 1.043 178.599 177.584 -0.047 0.000 1.152 128 A CA -0.003 51.990 52.037 -0.074 0.000 0.728 128 A CB -0.029 18.900 19.000 -0.117 0.000 0.814 128 A HN 0.072 nan 8.150 nan 0.000 0.464 129 D N -0.069 120.316 120.400 -0.025 0.000 2.472 129 D HA 0.079 4.720 4.640 0.001 0.000 0.237 129 D C 0.625 176.920 176.300 -0.009 0.000 1.141 129 D CA 0.282 54.278 54.000 -0.006 0.000 0.875 129 D CB 0.538 41.338 40.800 0.001 0.000 1.192 129 D HN 0.156 nan 8.370 nan 0.000 0.450 130 I N 2.100 122.670 120.570 0.001 0.000 4.338 130 I HA -0.042 4.129 4.170 0.001 0.000 0.315 130 I C 1.149 177.269 176.117 0.006 0.000 1.262 130 I CA 0.056 61.355 61.300 -0.001 0.000 1.298 130 I CB -0.262 37.737 38.000 -0.003 0.000 1.257 130 I HN 0.275 nan 8.210 nan 0.000 0.444 131 D N 1.185 121.593 120.400 0.014 0.000 2.333 131 D HA 0.141 4.782 4.640 0.001 0.000 0.208 131 D C 1.824 178.124 176.300 0.000 0.000 0.984 131 D CA 1.198 55.205 54.000 0.012 0.000 0.873 131 D CB 0.236 41.050 40.800 0.023 0.000 0.935 131 D HN 0.384 nan 8.370 nan 0.000 0.521 132 G N 1.945 110.744 108.800 -0.001 0.000 2.168 132 G HA2 -0.343 3.618 3.960 0.001 0.000 0.263 132 G HA3 -0.343 3.618 3.960 0.001 0.000 0.263 132 G C 0.546 175.436 174.900 -0.017 0.000 0.977 132 G CA 0.725 45.821 45.100 -0.008 0.000 0.659 132 G HN 0.475 nan 8.290 nan 0.000 0.533 133 D N -0.268 120.116 120.400 -0.026 0.000 2.368 133 D HA 0.360 5.001 4.640 0.001 0.000 0.250 133 D C 1.822 178.087 176.300 -0.058 0.000 1.142 133 D CA 0.772 54.738 54.000 -0.057 0.000 0.925 133 D CB -0.746 39.992 40.800 -0.103 0.000 0.896 133 D HN 1.522 nan 8.370 nan 0.000 0.525 134 G N -0.748 108.036 108.800 -0.027 0.000 2.203 134 G HA2 -0.336 3.625 3.960 0.001 0.000 0.263 134 G HA3 -0.336 3.625 3.960 0.001 0.000 0.263 134 G C 0.001 174.901 174.900 -0.001 0.000 1.012 134 G CA 0.579 45.671 45.100 -0.014 0.000 0.749 134 G HN 0.541 nan 8.290 nan 0.000 0.512 135 Q N -2.180 117.625 119.800 0.009 0.000 2.590 135 Q HA 0.661 5.002 4.340 0.001 0.000 0.295 135 Q C -1.182 174.906 176.000 0.146 0.000 0.973 135 Q CA -0.986 54.863 55.803 0.076 0.000 0.768 135 Q CB 2.788 31.538 28.738 0.020 0.000 1.479 135 Q HN 0.325 nan 8.270 nan 0.000 0.419 136 V N 2.025 122.086 119.914 0.245 0.000 2.577 136 V HA 0.381 4.502 4.120 0.001 0.000 0.303 136 V C -0.859 175.375 176.094 0.232 0.000 1.042 136 V CA -0.944 61.479 62.300 0.205 0.000 0.872 136 V CB 1.506 33.411 31.823 0.137 0.000 0.998 136 V HN 0.853 nan 8.190 nan 0.000 0.423 137 N N 2.289 121.068 118.700 0.131 0.000 2.485 137 N HA 0.334 5.075 4.740 0.001 0.000 0.280 137 N C 0.736 176.014 175.510 -0.387 0.000 1.205 137 N CA -0.860 52.091 53.050 -0.165 0.000 0.959 137 N CB 0.758 39.135 38.487 -0.183 0.000 1.206 137 N HN 0.505 nan 8.380 nan 0.000 0.545 138 Y N 0.191 120.087 120.300 -0.673 0.000 2.069 138 Y HA -0.277 4.274 4.550 0.002 0.000 0.278 138 Y C 1.647 177.430 175.900 -0.195 0.000 1.175 138 Y CA 2.254 60.009 58.100 -0.576 0.000 1.134 138 Y CB -0.370 37.982 38.460 -0.180 0.000 0.965 138 Y HN 0.685 nan 8.280 nan 0.000 0.498 139 E N 0.335 120.469 120.200 -0.110 0.000 2.169 139 E HA -0.241 4.110 4.350 0.001 0.000 0.202 139 E C 2.093 178.592 176.600 -0.169 0.000 1.016 139 E CA 2.092 58.423 56.400 -0.116 0.000 0.817 139 E CB -0.207 29.497 29.700 0.006 0.000 0.736 139 E HN 0.699 nan 8.360 nan 0.000 0.462 140 E N -1.080 119.037 120.200 -0.137 0.000 2.045 140 E HA -0.025 4.326 4.350 0.001 0.000 0.190 140 E C 1.804 178.306 176.600 -0.163 0.000 0.968 140 E CA 0.319 56.654 56.400 -0.109 0.000 0.813 140 E CB -0.268 29.411 29.700 -0.034 0.000 0.780 140 E HN 0.181 nan 8.360 nan 0.000 0.455 141 F N 1.612 121.352 119.950 -0.350 0.000 2.085 141 F HA -0.318 4.210 4.527 0.002 0.000 0.299 141 F C 2.288 177.894 175.800 -0.324 0.000 1.096 141 F CA 1.541 59.330 58.000 -0.352 0.000 1.227 141 F CB -0.422 38.247 39.000 -0.552 0.000 0.983 141 F HN -0.081 nan 8.300 nan 0.000 0.482 142 V N 0.744 120.460 119.914 -0.331 0.000 2.392 142 V HA -0.309 3.812 4.120 0.001 0.000 0.249 142 V C 2.268 178.197 176.094 -0.276 0.000 1.059 142 V CA 2.265 64.341 62.300 -0.374 0.000 1.051 142 V CB -0.449 30.996 31.823 -0.629 0.000 0.658 142 V HN 0.477 nan 8.190 nan 0.000 0.455 143 Q N -0.626 119.027 119.800 -0.246 0.000 2.135 143 Q HA -0.282 4.059 4.340 0.001 0.000 0.204 143 Q C 2.151 178.036 176.000 -0.193 0.000 0.981 143 Q CA 2.379 58.076 55.803 -0.177 0.000 0.856 143 Q CB -0.647 28.008 28.738 -0.139 0.000 0.902 143 Q HN 0.757 nan 8.270 nan 0.000 0.425 144 M N -0.442 118.988 119.600 -0.284 0.000 2.144 144 M HA -0.178 4.303 4.480 0.001 0.000 0.260 144 M C 1.221 177.380 176.300 -0.235 0.000 1.067 144 M CA 1.411 56.530 55.300 -0.302 0.000 1.095 144 M CB 0.154 32.452 32.600 -0.505 0.000 1.365 144 M HN 0.118 nan 8.290 nan 0.000 0.406 145 M N -1.865 117.598 119.600 -0.230 0.000 2.516 145 M HA 0.119 4.600 4.480 0.001 0.000 0.259 145 M C 1.677 177.926 176.300 -0.085 0.000 1.146 145 M CA 0.826 56.047 55.300 -0.132 0.000 1.122 145 M CB -1.416 31.127 32.600 -0.094 0.000 1.341 145 M HN 0.109 nan 8.290 nan 0.000 0.478 146 T N 1.219 115.715 114.554 -0.096 0.000 3.051 146 T HA 0.249 4.600 4.350 0.001 0.000 0.269 146 T C 0.931 175.599 174.700 -0.053 0.000 1.127 146 T CA 0.923 62.986 62.100 -0.062 0.000 1.107 146 T CB -0.144 68.683 68.868 -0.068 0.000 0.898 146 T HN 0.439 nan 8.240 nan 0.000 0.517 147 A N 0.000 122.779 122.820 -0.068 0.000 2.254 147 A HA 0.000 4.321 4.320 0.001 0.000 0.244 147 A CA 0.000 52.003 52.037 -0.056 0.000 0.836 147 A CB 0.000 18.964 19.000 -0.061 0.000 0.831 147 A HN 0.000 nan 8.150 nan 0.000 0.486