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 1rmv_1_A DATA FIRST_RESID 1 DATA SEQUENCE SYNITNSNQY QYFAAVWAEP TPMLNQCVSA LSQSYQTQAG RDTVRQQFAN DATA SEQUENCE LLSTIVAPNQ RFPDTGFRVY VNSAVIKPLY EALMKSFDTR NRIIETEEES DATA SEQUENCE RPSASEVANA TQRVDDATVA IRSQIQLLLN ELSNGHGYMN RAEFEAILPW DATA SEQUENCE TTAPAT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 173.364 174.600 -2.060 0.000 1.055 1 S CA 0.000 57.244 58.200 -1.594 0.000 1.107 1 S CB 0.000 62.796 63.200 -0.673 0.000 0.593 2 Y N 2.664 122.047 120.300 -1.527 0.000 2.316 2 Y HA 0.617 5.168 4.550 0.000 0.000 0.331 2 Y C -0.008 175.741 175.900 -0.251 0.000 1.083 2 Y CA -0.453 57.326 58.100 -0.535 0.000 1.206 2 Y CB 0.686 39.077 38.460 -0.115 0.000 1.195 2 Y HN 0.636 nan 8.280 nan 0.000 0.497 3 N N 5.243 123.885 118.700 -0.095 0.000 2.707 3 N HA 0.293 5.034 4.740 0.000 0.000 0.249 3 N C -1.684 173.784 175.510 -0.071 0.000 1.299 3 N CA -0.259 52.744 53.050 -0.078 0.000 0.769 3 N CB 0.203 38.657 38.487 -0.055 0.000 1.236 3 N HN 0.292 nan 8.380 nan 0.000 0.524 4 I N 0.812 121.325 120.570 -0.094 0.000 2.472 4 I HA 0.306 4.476 4.170 0.000 0.000 0.290 4 I C 0.972 177.177 176.117 0.147 0.000 1.016 4 I CA 0.096 61.387 61.300 -0.015 0.000 1.348 4 I CB 1.233 39.198 38.000 -0.059 0.000 1.417 4 I HN 0.430 nan 8.210 nan 0.000 0.521 5 T N 2.169 116.827 114.554 0.173 0.000 3.408 5 T HA 0.026 4.376 4.350 0.000 0.000 0.273 5 T C 0.815 175.588 174.700 0.121 0.000 0.983 5 T CA -0.270 61.913 62.100 0.139 0.000 1.087 5 T CB -0.020 68.885 68.868 0.061 0.000 1.170 5 T HN 0.566 nan 8.240 nan 0.000 0.456 6 N N 2.748 121.524 118.700 0.127 0.000 2.365 6 N HA -0.002 4.738 4.740 0.000 0.000 0.265 6 N C 0.814 176.405 175.510 0.134 0.000 1.288 6 N CA 0.228 53.333 53.050 0.091 0.000 0.869 6 N CB 0.877 39.422 38.487 0.095 0.000 1.071 6 N HN 0.182 nan 8.380 nan 0.000 0.480 7 S N 3.212 118.875 115.700 -0.060 0.000 2.402 7 S HA -0.117 4.354 4.470 0.000 0.000 0.229 7 S C 1.647 176.260 174.600 0.023 0.000 1.021 7 S CA 0.366 58.442 58.200 -0.207 0.000 0.974 7 S CB -0.173 62.858 63.200 -0.283 0.000 0.800 7 S HN 0.714 nan 8.310 nan 0.000 0.484 8 N N 1.188 119.915 118.700 0.045 0.000 2.430 8 N HA -0.124 4.616 4.740 0.000 0.000 0.186 8 N C 0.070 175.652 175.510 0.119 0.000 1.032 8 N CA 0.725 53.805 53.050 0.051 0.000 0.893 8 N CB 0.052 38.571 38.487 0.052 0.000 0.957 8 N HN 0.404 nan 8.380 nan 0.000 0.442 9 Q N -0.241 119.701 119.800 0.235 0.000 2.526 9 Q HA 0.069 4.409 4.340 0.000 0.000 0.353 9 Q C -0.790 175.316 176.000 0.177 0.000 0.977 9 Q CA -0.157 55.864 55.803 0.364 0.000 1.027 9 Q CB -0.220 28.684 28.738 0.275 0.000 1.272 9 Q HN 0.425 nan 8.270 nan 0.000 0.420 10 Y N -0.308 119.845 120.300 -0.245 0.000 2.767 10 Y HA 0.190 4.741 4.550 0.000 0.000 0.254 10 Y C 1.027 176.686 175.900 -0.402 0.000 1.133 10 Y CA -0.147 57.629 58.100 -0.540 0.000 1.225 10 Y CB 1.101 39.257 38.460 -0.506 0.000 1.312 10 Y HN 0.209 nan 8.280 nan 0.000 0.560 11 Q N 0.155 119.604 119.800 -0.585 0.000 2.247 11 Q HA 0.117 4.458 4.340 0.000 0.000 0.205 11 Q C -0.975 174.766 176.000 -0.432 0.000 0.896 11 Q CA 0.236 55.709 55.803 -0.551 0.000 0.950 11 Q CB 0.177 28.558 28.738 -0.595 0.000 1.054 11 Q HN 0.501 nan 8.270 nan 0.000 0.482 12 Y N -3.124 117.439 120.300 0.438 0.000 2.569 12 Y HA 0.337 4.887 4.550 0.000 0.000 0.310 12 Y C -0.499 176.083 175.900 1.137 0.000 1.021 12 Y CA -1.096 57.438 58.100 0.724 0.000 1.152 12 Y CB -0.575 38.392 38.460 0.845 0.000 1.140 12 Y HN -0.110 nan 8.280 nan 0.000 0.621 13 F N 0.678 120.949 119.950 0.535 0.000 2.009 13 F HA 0.765 5.292 4.527 0.000 0.000 0.228 13 F C 1.085 177.125 175.800 0.399 0.000 1.168 13 F CA -0.186 58.111 58.000 0.495 0.000 1.286 13 F CB -0.415 38.761 39.000 0.294 0.000 1.725 13 F HN 0.161 nan 8.300 nan 0.000 0.418 14 A N -0.132 122.959 122.820 0.451 0.000 2.303 14 A HA 0.636 4.956 4.320 0.000 0.000 0.317 14 A C 0.468 178.136 177.584 0.141 0.000 1.149 14 A CA -0.040 52.157 52.037 0.266 0.000 0.822 14 A CB 0.071 19.199 19.000 0.212 0.000 1.131 14 A HN 1.340 nan 8.150 nan 0.000 0.493 15 A N 0.215 123.091 122.820 0.094 0.000 2.687 15 A HA 0.010 4.330 4.320 0.000 0.000 0.299 15 A C 0.628 178.138 177.584 -0.124 0.000 1.497 15 A CA 1.467 53.504 52.037 -0.001 0.000 0.751 15 A CB -2.345 16.652 19.000 -0.005 0.000 1.048 15 A HN 2.353 nan 8.150 nan 0.000 0.464 16 V N -6.577 113.219 119.914 -0.196 0.000 3.663 16 V HA 0.583 4.704 4.120 0.000 0.000 0.353 16 V C -0.202 175.413 176.094 -0.797 0.000 1.551 16 V CA 0.071 62.013 62.300 -0.597 0.000 1.331 16 V CB -1.094 30.249 31.823 -0.799 0.000 1.059 16 V HN 0.916 nan 8.190 nan 0.000 0.502 17 W N -0.506 120.796 121.300 0.003 0.000 3.062 17 W HA 0.919 5.579 4.660 0.000 0.000 0.336 17 W C 0.058 176.611 176.519 0.058 0.000 1.224 17 W CA 0.167 57.558 57.345 0.075 0.000 1.159 17 W CB 2.092 31.613 29.460 0.101 0.000 1.454 17 W HN 0.233 nan 8.180 nan 0.000 0.569 18 A N 0.379 123.453 122.820 0.423 0.000 4.999 18 A HA 0.599 4.919 4.320 0.000 0.000 0.234 18 A C -1.866 175.896 177.584 0.296 0.000 0.948 18 A CA -0.632 51.570 52.037 0.275 0.000 0.605 18 A CB 1.371 20.505 19.000 0.223 0.000 1.908 18 A HN 0.584 nan 8.150 nan 0.000 0.935 19 E N -0.329 120.032 120.200 0.269 0.000 2.366 19 E HA 0.471 4.821 4.350 0.000 0.000 0.278 19 E C -2.211 174.602 176.600 0.354 0.000 0.923 19 E CA -1.652 54.944 56.400 0.326 0.000 0.761 19 E CB 2.285 32.117 29.700 0.220 0.000 1.231 19 E HN 0.222 nan 8.360 nan 0.000 0.443 20 P HA -0.256 nan 4.420 nan 0.000 0.217 20 P C 1.146 178.585 177.300 0.230 0.000 1.158 20 P CA 1.689 65.039 63.100 0.417 0.000 0.887 20 P CB 0.100 31.887 31.700 0.144 0.000 0.792 21 T N 0.300 114.961 114.554 0.179 0.000 2.588 21 T HA -0.076 4.274 4.350 0.000 0.000 0.261 21 T C -0.432 174.323 174.700 0.091 0.000 1.069 21 T CA 2.638 64.807 62.100 0.115 0.000 1.172 21 T CB -1.891 67.038 68.868 0.102 0.000 0.863 21 T HN 0.196 nan 8.240 nan 0.000 0.408 22 P HA -0.132 nan 4.420 nan 0.000 0.215 22 P C 1.808 179.123 177.300 0.026 0.000 1.163 22 P CA 1.267 64.406 63.100 0.065 0.000 0.894 22 P CB -0.137 31.615 31.700 0.087 0.000 0.791 23 M N -1.382 118.244 119.600 0.044 0.000 2.059 23 M HA -0.168 4.312 4.480 0.000 0.000 0.259 23 M C 2.099 178.333 176.300 -0.109 0.000 1.072 23 M CA 1.823 57.086 55.300 -0.063 0.000 1.117 23 M CB -0.845 31.771 32.600 0.026 0.000 1.320 23 M HN -0.144 nan 8.290 nan 0.000 0.408 24 L N 0.774 121.999 121.223 0.003 0.000 2.042 24 L HA -0.287 4.053 4.340 0.000 0.000 0.210 24 L C 1.877 178.735 176.870 -0.021 0.000 1.076 24 L CA 1.610 56.454 54.840 0.005 0.000 0.749 24 L CB -0.560 41.538 42.059 0.065 0.000 0.893 24 L HN 0.405 nan 8.230 nan 0.000 0.432 25 N N -0.272 118.421 118.700 -0.011 0.000 2.166 25 N HA -0.250 4.490 4.740 0.000 0.000 0.186 25 N C 1.719 177.205 175.510 -0.040 0.000 1.019 25 N CA 1.537 54.580 53.050 -0.013 0.000 0.856 25 N CB -0.407 38.082 38.487 0.004 0.000 0.993 25 N HN 0.542 nan 8.380 nan 0.000 0.426 26 Q N 0.710 120.460 119.800 -0.083 0.000 2.084 26 Q HA -0.045 4.295 4.340 0.000 0.000 0.202 26 Q C 1.952 177.878 176.000 -0.123 0.000 0.978 26 Q CA 1.655 57.388 55.803 -0.117 0.000 0.844 26 Q CB -0.838 27.776 28.738 -0.207 0.000 0.898 26 Q HN 0.281 nan 8.270 nan 0.000 0.426 27 C N 0.138 119.347 119.300 -0.152 0.000 2.413 27 C HA -0.113 4.347 4.460 0.000 0.000 0.276 27 C C 2.729 177.707 174.990 -0.021 0.000 1.248 27 C CA 0.939 59.902 59.018 -0.091 0.000 1.742 27 C CB -1.164 26.529 27.740 -0.078 0.000 2.017 27 C HN 0.686 nan 8.230 nan 0.000 0.481 28 V N -0.187 119.718 119.914 -0.015 0.000 2.343 28 V HA -0.152 3.968 4.120 0.000 0.000 0.247 28 V C 2.158 178.257 176.094 0.007 0.000 1.051 28 V CA 2.588 64.891 62.300 0.006 0.000 1.036 28 V CB -1.299 30.527 31.823 0.006 0.000 0.654 28 V HN 0.489 nan 8.190 nan 0.000 0.451 29 S N 1.300 116.996 115.700 -0.006 0.000 2.387 29 S HA -0.125 4.345 4.470 0.000 0.000 0.230 29 S C 2.193 176.795 174.600 0.004 0.000 1.035 29 S CA 1.820 60.018 58.200 -0.004 0.000 1.014 29 S CB -0.717 62.475 63.200 -0.013 0.000 0.836 29 S HN 1.000 nan 8.310 nan 0.000 0.466 30 A N 2.401 125.224 122.820 0.004 0.000 1.826 30 A HA 0.083 4.403 4.320 0.000 0.000 0.214 30 A C 2.183 179.822 177.584 0.093 0.000 1.212 30 A CA 1.297 53.342 52.037 0.014 0.000 0.605 30 A CB -1.095 17.905 19.000 -0.001 0.000 0.861 30 A HN 0.513 nan 8.150 nan 0.000 0.447 31 L N 0.507 121.797 121.223 0.111 0.000 2.103 31 L HA -0.174 4.166 4.340 0.000 0.000 0.215 31 L C 1.493 178.430 176.870 0.113 0.000 1.080 31 L CA 2.334 57.276 54.840 0.170 0.000 0.764 31 L CB -0.751 41.376 42.059 0.114 0.000 0.890 31 L HN 0.396 nan 8.230 nan 0.000 0.435 32 S N -0.115 115.616 115.700 0.052 0.000 3.544 32 S HA 0.361 4.831 4.470 0.000 0.000 0.227 32 S C 0.073 174.662 174.600 -0.018 0.000 1.387 32 S CA -0.538 57.665 58.200 0.005 0.000 1.182 32 S CB -0.202 63.000 63.200 0.002 0.000 1.243 32 S HN 0.735 nan 8.310 nan 0.000 0.467 33 Q N 0.395 120.165 119.800 -0.049 0.000 2.738 33 Q HA 0.388 4.728 4.340 0.000 0.000 0.301 33 Q C -1.078 174.742 176.000 -0.300 0.000 0.901 33 Q CA -0.750 55.004 55.803 -0.081 0.000 0.756 33 Q CB 1.980 30.732 28.738 0.024 0.000 1.463 33 Q HN 0.556 nan 8.270 nan 0.000 0.432 34 S N -0.128 115.453 115.700 -0.199 0.000 2.584 34 S HA 0.404 4.874 4.470 0.000 0.000 0.273 34 S C -0.825 173.757 174.600 -0.030 0.000 1.311 34 S CA -0.220 57.824 58.200 -0.259 0.000 1.034 34 S CB 0.334 63.471 63.200 -0.104 0.000 0.939 34 S HN 0.468 nan 8.310 nan 0.000 0.513 35 Y N 1.693 121.987 120.300 -0.011 0.000 2.902 35 Y HA 0.508 5.058 4.550 0.000 0.000 0.353 35 Y C 0.790 176.692 175.900 0.003 0.000 1.116 35 Y CA -0.902 57.195 58.100 -0.006 0.000 1.222 35 Y CB 0.086 38.553 38.460 0.013 0.000 1.302 35 Y HN 0.767 nan 8.280 nan 0.000 0.590 36 Q N 0.973 120.857 119.800 0.140 0.000 1.882 36 Q HA 0.103 4.443 4.340 0.000 0.000 0.188 36 Q C -0.366 175.669 176.000 0.058 0.000 0.795 36 Q CA 0.220 56.069 55.803 0.077 0.000 0.932 36 Q CB 1.072 29.835 28.738 0.042 0.000 1.239 36 Q HN 0.630 nan 8.270 nan 0.000 0.406 37 T N -2.922 111.674 114.554 0.070 0.000 2.916 37 T HA 0.455 4.805 4.350 0.000 0.000 0.292 37 T C 0.425 175.141 174.700 0.027 0.000 1.064 37 T CA -0.491 61.634 62.100 0.042 0.000 1.011 37 T CB 2.181 71.071 68.868 0.036 0.000 1.152 37 T HN -0.069 nan 8.240 nan 0.000 0.510 38 Q N 0.224 120.032 119.800 0.013 0.000 2.471 38 Q HA 0.215 4.556 4.340 0.000 0.000 0.241 38 Q C 2.122 178.115 176.000 -0.011 0.000 0.886 38 Q CA 0.951 56.757 55.803 0.005 0.000 0.953 38 Q CB -0.460 28.288 28.738 0.016 0.000 1.108 38 Q HN 0.837 nan 8.270 nan 0.000 0.575 39 A N 1.407 124.223 122.820 -0.006 0.000 1.873 39 A HA -0.126 4.194 4.320 0.000 0.000 0.218 39 A C 2.205 179.771 177.584 -0.031 0.000 1.193 39 A CA 2.308 54.340 52.037 -0.010 0.000 0.629 39 A CB -1.476 17.523 19.000 -0.003 0.000 0.826 39 A HN 0.543 nan 8.150 nan 0.000 0.447 40 G N 0.366 109.144 108.800 -0.037 0.000 2.552 40 G HA2 -0.270 3.690 3.960 0.000 0.000 0.216 40 G HA3 -0.270 3.690 3.960 0.000 0.000 0.216 40 G C 1.639 176.430 174.900 -0.182 0.000 1.240 40 G CA 1.710 46.769 45.100 -0.068 0.000 0.796 40 G HN 0.752 nan 8.290 nan 0.000 0.568 41 R N 0.290 120.619 120.500 -0.284 0.000 2.091 41 R HA -0.008 4.332 4.340 0.000 0.000 0.238 41 R C 2.032 178.016 176.300 -0.527 0.000 1.136 41 R CA 1.994 57.670 56.100 -0.707 0.000 0.959 41 R CB -1.030 28.867 30.300 -0.672 0.000 0.856 41 R HN 0.334 nan 8.270 nan 0.000 0.437 42 D N -0.282 120.028 120.400 -0.150 0.000 2.084 42 D HA -0.155 4.485 4.640 0.000 0.000 0.194 42 D C 1.704 178.018 176.300 0.024 0.000 0.990 42 D CA 2.002 56.013 54.000 0.017 0.000 0.826 42 D CB -0.123 40.694 40.800 0.029 0.000 0.971 42 D HN 0.369 nan 8.370 nan 0.000 0.453 43 T N 0.001 114.547 114.554 -0.014 0.000 2.881 43 T HA -0.095 4.255 4.350 0.000 0.000 0.270 43 T C 2.050 176.761 174.700 0.018 0.000 1.068 43 T CA 0.577 62.683 62.100 0.010 0.000 1.131 43 T CB -0.162 68.706 68.868 -0.001 0.000 0.871 43 T HN -0.099 nan 8.240 nan 0.000 0.479 44 V N 3.214 123.098 119.914 -0.050 0.000 2.233 44 V HA -0.232 3.889 4.120 0.000 0.000 0.247 44 V C 2.809 178.994 176.094 0.151 0.000 1.050 44 V CA 2.451 64.732 62.300 -0.031 0.000 1.010 44 V CB -0.676 30.998 31.823 -0.248 0.000 0.637 44 V HN 0.626 nan 8.190 nan 0.000 0.444 45 R N 0.295 120.963 120.500 0.280 0.000 2.105 45 R HA -0.270 4.070 4.340 0.000 0.000 0.239 45 R C 2.015 178.480 176.300 0.274 0.000 1.135 45 R CA 2.200 58.555 56.100 0.424 0.000 0.967 45 R CB -0.681 29.919 30.300 0.502 0.000 0.861 45 R HN 0.468 nan 8.270 nan 0.000 0.442 46 Q N 0.660 120.571 119.800 0.184 0.000 2.364 46 Q HA -0.090 4.251 4.340 0.000 0.000 0.207 46 Q C 2.043 178.128 176.000 0.140 0.000 0.970 46 Q CA 1.541 57.426 55.803 0.135 0.000 0.888 46 Q CB 0.150 28.943 28.738 0.091 0.000 0.951 46 Q HN 0.571 nan 8.270 nan 0.000 0.469 47 Q N -0.990 118.902 119.800 0.154 0.000 2.020 47 Q HA -0.110 4.230 4.340 0.000 0.000 0.198 47 Q C 1.542 177.672 176.000 0.217 0.000 0.974 47 Q CA 0.835 56.720 55.803 0.136 0.000 0.829 47 Q CB -0.140 28.650 28.738 0.087 0.000 0.894 47 Q HN 0.303 nan 8.270 nan 0.000 0.433 48 F N 1.466 121.469 119.950 0.089 0.000 2.202 48 F HA -0.144 4.383 4.527 0.000 0.000 0.301 48 F C 2.115 177.960 175.800 0.075 0.000 1.082 48 F CA 0.948 58.999 58.000 0.086 0.000 1.313 48 F CB -0.709 38.375 39.000 0.140 0.000 1.024 48 F HN 0.030 nan 8.300 nan 0.000 0.495 49 A N 0.276 123.252 122.820 0.260 0.000 1.902 49 A HA -0.223 4.097 4.320 0.000 0.000 0.217 49 A C 2.056 179.710 177.584 0.117 0.000 1.181 49 A CA 1.735 53.848 52.037 0.127 0.000 0.623 49 A CB -0.830 18.230 19.000 0.100 0.000 0.818 49 A HN 0.407 nan 8.150 nan 0.000 0.443 50 N N 0.211 118.989 118.700 0.130 0.000 2.348 50 N HA -0.101 4.639 4.740 0.000 0.000 0.185 50 N C 1.347 176.922 175.510 0.109 0.000 1.019 50 N CA 1.473 54.584 53.050 0.102 0.000 0.880 50 N CB -0.362 38.178 38.487 0.089 0.000 0.965 50 N HN 0.657 nan 8.380 nan 0.000 0.437 51 L N -0.981 120.335 121.223 0.156 0.000 2.590 51 L HA 0.252 4.592 4.340 0.000 0.000 0.227 51 L C 0.979 177.935 176.870 0.144 0.000 1.099 51 L CA 0.039 54.977 54.840 0.162 0.000 0.872 51 L CB -0.157 42.029 42.059 0.212 0.000 1.088 51 L HN -0.081 nan 8.230 nan 0.000 0.479 52 L N 0.671 121.952 121.223 0.097 0.000 2.873 52 L HA 0.112 4.452 4.340 0.000 0.000 0.252 52 L C 0.919 177.820 176.870 0.051 0.000 1.266 52 L CA -0.286 54.560 54.840 0.010 0.000 1.111 52 L CB -0.765 41.251 42.059 -0.073 0.000 1.440 52 L HN 0.205 nan 8.230 nan 0.000 0.427 53 S N -0.494 115.264 115.700 0.096 0.000 2.305 53 S HA 0.289 4.759 4.470 0.000 0.000 0.239 53 S C 0.634 175.336 174.600 0.170 0.000 1.259 53 S CA -0.003 58.261 58.200 0.107 0.000 0.998 53 S CB 0.634 63.886 63.200 0.087 0.000 0.967 53 S HN 0.538 nan 8.310 nan 0.000 0.469 54 T N -1.913 112.739 114.554 0.163 0.000 2.901 54 T HA 0.701 5.051 4.350 0.000 0.000 0.293 54 T C 0.291 175.023 174.700 0.055 0.000 1.084 54 T CA -0.446 61.792 62.100 0.230 0.000 1.008 54 T CB 1.156 70.125 68.868 0.169 0.000 1.170 54 T HN 0.656 nan 8.240 nan 0.000 0.509 55 I N -0.440 120.060 120.570 -0.118 0.000 3.888 55 I HA 0.420 4.590 4.170 0.000 0.000 0.268 55 I C 0.070 175.870 176.117 -0.528 0.000 1.118 55 I CA -0.502 60.546 61.300 -0.421 0.000 1.352 55 I CB 0.352 37.930 38.000 -0.703 0.000 1.742 55 I HN 0.515 nan 8.210 nan 0.000 0.415 56 V N 2.465 121.972 119.914 -0.678 0.000 2.403 56 V HA 0.765 4.885 4.120 0.000 0.000 0.265 56 V C 0.622 176.318 176.094 -0.663 0.000 1.034 56 V CA -0.343 61.563 62.300 -0.657 0.000 1.036 56 V CB -0.681 30.686 31.823 -0.761 0.000 1.032 56 V HN 0.465 nan 8.190 nan 0.000 0.478 57 A N 7.030 129.601 122.820 -0.415 0.000 2.301 57 A HA 0.816 5.136 4.320 0.000 0.000 0.287 57 A C -1.008 176.511 177.584 -0.108 0.000 1.274 57 A CA -1.321 50.541 52.037 -0.290 0.000 0.865 57 A CB 0.378 19.303 19.000 -0.124 0.000 1.324 57 A HN 0.702 nan 8.150 nan 0.000 0.508 58 P HA 0.078 nan 4.420 nan 0.000 0.255 58 P C -0.022 177.377 177.300 0.165 0.000 1.248 58 P CA 0.611 63.815 63.100 0.173 0.000 0.807 58 P CB 0.318 32.147 31.700 0.215 0.000 1.150 59 N N -0.532 118.258 118.700 0.151 0.000 2.380 59 N HA 0.047 4.788 4.740 0.000 0.000 0.227 59 N C -0.097 175.376 175.510 -0.061 0.000 1.139 59 N CA 0.195 53.263 53.050 0.030 0.000 0.843 59 N CB 0.415 38.863 38.487 -0.064 0.000 1.327 59 N HN 0.186 nan 8.380 nan 0.000 0.470 60 Q N 2.316 122.095 119.800 -0.035 0.000 2.431 60 Q HA 0.279 4.619 4.340 0.000 0.000 0.249 60 Q C -0.250 175.668 176.000 -0.136 0.000 1.025 60 Q CA -0.518 55.245 55.803 -0.068 0.000 0.835 60 Q CB 1.243 29.928 28.738 -0.089 0.000 1.207 60 Q HN 0.226 nan 8.270 nan 0.000 0.490 61 R N 0.690 121.116 120.500 -0.122 0.000 2.924 61 R HA 0.081 4.421 4.340 0.000 0.000 0.272 61 R C -0.623 175.488 176.300 -0.315 0.000 1.012 61 R CA -0.520 55.296 56.100 -0.474 0.000 1.171 61 R CB 0.274 30.317 30.300 -0.428 0.000 1.086 61 R HN 0.440 nan 8.270 nan 0.000 0.489 62 F N 2.788 122.424 119.950 -0.523 0.000 2.543 62 F HA 0.212 4.739 4.527 0.000 0.000 0.375 62 F C -1.789 173.817 175.800 -0.324 0.000 1.075 62 F CA -2.168 55.542 58.000 -0.482 0.000 1.225 62 F CB 0.379 39.027 39.000 -0.587 0.000 1.099 62 F HN 0.522 nan 8.300 nan 0.000 0.561 63 P HA 0.083 nan 4.420 nan 0.000 0.276 63 P C -0.324 177.053 177.300 0.129 0.000 1.244 63 P CA -0.191 62.912 63.100 0.005 0.000 0.801 63 P CB 1.004 32.623 31.700 -0.136 0.000 1.006 64 D N -0.416 119.997 120.400 0.021 0.000 2.289 64 D HA -0.087 4.554 4.640 0.000 0.000 0.207 64 D C 0.819 177.127 176.300 0.013 0.000 0.966 64 D CA 0.942 54.954 54.000 0.020 0.000 0.868 64 D CB -1.042 39.749 40.800 -0.015 0.000 0.943 64 D HN 0.385 nan 8.370 nan 0.000 0.514 65 T N -1.828 112.703 114.554 -0.037 0.000 3.500 65 T HA 0.524 4.875 4.350 0.000 0.000 0.244 65 T C 0.616 175.194 174.700 -0.203 0.000 0.962 65 T CA -0.224 61.819 62.100 -0.095 0.000 0.932 65 T CB -0.255 68.555 68.868 -0.097 0.000 1.096 65 T HN 0.296 nan 8.240 nan 0.000 0.617 66 G N 1.165 109.850 108.800 -0.191 0.000 2.579 66 G HA2 0.513 4.473 3.960 0.000 0.000 0.292 66 G HA3 0.513 4.473 3.960 0.000 0.000 0.292 66 G C -1.680 173.185 174.900 -0.057 0.000 1.484 66 G CA -1.187 43.688 45.100 -0.375 0.000 0.813 66 G HN 0.364 nan 8.290 nan 0.000 0.515 67 F N -0.263 119.834 119.950 0.245 0.000 2.941 67 F HA 0.808 5.335 4.527 0.000 0.000 0.359 67 F C -0.323 175.683 175.800 0.343 0.000 1.231 67 F CA -1.522 56.660 58.000 0.304 0.000 1.089 67 F CB 0.969 40.054 39.000 0.141 0.000 1.407 67 F HN 0.376 nan 8.300 nan 0.000 0.538 68 R N 0.788 121.668 120.500 0.633 0.000 2.608 68 R HA 0.786 5.127 4.340 0.000 0.000 0.255 68 R C -1.076 175.677 176.300 0.755 0.000 1.086 68 R CA -1.290 55.145 56.100 0.558 0.000 1.125 68 R CB 1.577 32.075 30.300 0.330 0.000 1.193 68 R HN 0.581 nan 8.270 nan 0.000 0.553 69 V N 1.944 122.248 119.914 0.650 0.000 2.350 69 V HA 0.273 4.393 4.120 0.000 0.000 0.285 69 V C -1.275 175.007 176.094 0.313 0.000 1.014 69 V CA -0.748 61.780 62.300 0.381 0.000 0.831 69 V CB 0.802 32.628 31.823 0.005 0.000 1.000 69 V HN 0.661 nan 8.190 nan 0.000 0.433 70 Y N 6.182 126.493 120.300 0.018 0.000 2.683 70 Y HA 0.177 4.727 4.550 0.000 0.000 0.355 70 Y C 1.140 176.852 175.900 -0.313 0.000 1.199 70 Y CA 0.270 58.089 58.100 -0.469 0.000 1.654 70 Y CB 0.718 38.943 38.460 -0.391 0.000 1.361 70 Y HN 0.573 nan 8.280 nan 0.000 0.493 71 V N 4.317 123.973 119.914 -0.430 0.000 3.590 71 V HA -0.161 3.959 4.120 0.000 0.000 0.272 71 V C 0.807 176.626 176.094 -0.459 0.000 1.233 71 V CA 1.205 63.239 62.300 -0.443 0.000 1.182 71 V CB -1.247 30.264 31.823 -0.521 0.000 0.901 71 V HN 0.884 nan 8.190 nan 0.000 0.485 72 N N -0.244 118.121 118.700 -0.557 0.000 2.610 72 N HA 0.106 4.846 4.740 0.000 0.000 0.307 72 N C -0.206 175.221 175.510 -0.137 0.000 1.813 72 N CA 0.179 53.012 53.050 -0.360 0.000 0.901 72 N CB 0.828 39.028 38.487 -0.478 0.000 1.354 72 N HN 0.450 nan 8.380 nan 0.000 0.491 73 S N -1.369 114.373 115.700 0.069 0.000 2.801 73 S HA 0.797 5.267 4.470 0.000 0.000 0.312 73 S C 1.398 176.085 174.600 0.144 0.000 1.112 73 S CA -0.170 58.179 58.200 0.249 0.000 0.943 73 S CB 1.020 64.450 63.200 0.384 0.000 1.269 73 S HN 0.254 nan 8.310 nan 0.000 0.558 74 A N 0.791 123.706 122.820 0.159 0.000 1.855 74 A HA -0.294 4.026 4.320 0.000 0.000 0.290 74 A C 2.130 179.744 177.584 0.051 0.000 3.052 74 A CA 4.030 56.151 52.037 0.140 0.000 0.951 74 A CB -2.126 17.053 19.000 0.298 0.000 0.770 74 A HN 1.805 nan 8.150 nan 0.000 0.505 75 V N -3.678 116.246 119.914 0.016 0.000 3.085 75 V HA 0.197 4.317 4.120 0.000 0.000 0.245 75 V C 2.152 178.267 176.094 0.035 0.000 1.114 75 V CA 1.196 63.471 62.300 -0.042 0.000 1.108 75 V CB -0.594 31.137 31.823 -0.154 0.000 0.798 75 V HN 0.580 nan 8.190 nan 0.000 0.471 76 I N 1.079 121.689 120.570 0.066 0.000 2.058 76 I HA -0.165 4.005 4.170 0.000 0.000 0.235 76 I C 2.493 178.748 176.117 0.229 0.000 1.053 76 I CA 2.315 63.678 61.300 0.105 0.000 1.313 76 I CB -0.665 37.339 38.000 0.007 0.000 1.039 76 I HN 0.255 nan 8.210 nan 0.000 0.396 77 K N 0.562 121.083 120.400 0.201 0.000 2.032 77 K HA -0.204 4.117 4.320 0.000 0.000 0.218 77 K C -0.097 176.554 176.600 0.087 0.000 1.054 77 K CA 2.893 59.343 56.287 0.270 0.000 0.941 77 K CB -1.890 30.662 32.500 0.087 0.000 0.720 77 K HN 0.297 nan 8.250 nan 0.000 0.449 78 P HA -0.069 nan 4.420 nan 0.000 0.216 78 P C 1.381 178.653 177.300 -0.048 0.000 1.153 78 P CA 1.207 64.287 63.100 -0.034 0.000 0.848 78 P CB 0.044 31.732 31.700 -0.020 0.000 0.787 79 L N -2.656 118.571 121.223 0.006 0.000 2.558 79 L HA 0.018 4.358 4.340 0.000 0.000 0.225 79 L C 2.241 179.145 176.870 0.055 0.000 1.128 79 L CA 0.410 55.257 54.840 0.012 0.000 0.868 79 L CB -0.464 41.611 42.059 0.026 0.000 1.006 79 L HN 0.048 nan 8.230 nan 0.000 0.454 80 Y N -0.424 119.865 120.300 -0.019 0.000 2.436 80 Y HA 0.020 4.571 4.550 0.000 0.000 0.288 80 Y C 2.313 178.174 175.900 -0.066 0.000 1.112 80 Y CA 0.672 58.781 58.100 0.015 0.000 1.220 80 Y CB -0.030 38.455 38.460 0.042 0.000 1.073 80 Y HN 0.025 nan 8.280 nan 0.000 0.552 81 E N 1.405 121.157 120.200 -0.745 0.000 2.122 81 E HA -0.061 4.290 4.350 0.000 0.000 0.190 81 E C 2.188 178.552 176.600 -0.393 0.000 0.977 81 E CA 1.093 57.050 56.400 -0.738 0.000 0.820 81 E CB -0.119 29.223 29.700 -0.598 0.000 0.770 81 E HN 0.546 nan 8.360 nan 0.000 0.462 82 A N 2.344 125.009 122.820 -0.258 0.000 1.933 82 A HA -0.120 4.200 4.320 0.000 0.000 0.218 82 A C 2.256 179.729 177.584 -0.185 0.000 1.175 82 A CA 1.196 53.124 52.037 -0.182 0.000 0.628 82 A CB -0.629 18.303 19.000 -0.113 0.000 0.814 82 A HN 0.374 nan 8.150 nan 0.000 0.444 83 L N -0.627 120.509 121.223 -0.145 0.000 1.961 83 L HA -0.113 4.228 4.340 0.000 0.000 0.209 83 L C 2.362 179.036 176.870 -0.325 0.000 1.075 83 L CA 2.266 57.040 54.840 -0.111 0.000 0.749 83 L CB -1.009 41.078 42.059 0.047 0.000 0.890 83 L HN 0.364 nan 8.230 nan 0.000 0.433 84 M N -0.095 119.306 119.600 -0.332 0.000 2.255 84 M HA -0.253 4.227 4.480 0.000 0.000 0.259 84 M C 2.050 177.700 176.300 -1.083 0.000 1.071 84 M CA 1.626 56.511 55.300 -0.693 0.000 1.074 84 M CB -0.743 31.722 32.600 -0.225 0.000 1.384 84 M HN 0.251 nan 8.290 nan 0.000 0.415 85 K N 0.288 120.317 120.400 -0.619 0.000 2.167 85 K HA 0.035 4.355 4.320 0.000 0.000 0.203 85 K C 1.816 178.164 176.600 -0.420 0.000 1.052 85 K CA 1.238 57.251 56.287 -0.457 0.000 0.956 85 K CB -0.282 32.042 32.500 -0.292 0.000 0.735 85 K HN 0.105 nan 8.250 nan 0.000 0.451 86 S N 0.630 116.096 115.700 -0.390 0.000 2.400 86 S HA -0.188 4.282 4.470 0.000 0.000 0.234 86 S C 0.918 175.448 174.600 -0.117 0.000 1.049 86 S CA 1.742 59.820 58.200 -0.204 0.000 1.039 86 S CB -0.646 62.483 63.200 -0.120 0.000 0.856 86 S HN 0.532 nan 8.310 nan 0.000 0.465 87 F N 1.173 121.070 119.950 -0.088 0.000 2.974 87 F HA 0.472 4.999 4.527 0.000 0.000 0.292 87 F C 1.090 176.857 175.800 -0.056 0.000 1.209 87 F CA -1.284 56.661 58.000 -0.091 0.000 1.366 87 F CB -0.535 38.384 39.000 -0.135 0.000 1.033 87 F HN -0.080 nan 8.300 nan 0.000 0.516 88 D N 0.700 121.087 120.400 -0.023 0.000 2.087 88 D HA -0.132 4.508 4.640 0.000 0.000 0.192 88 D C 1.126 177.451 176.300 0.041 0.000 0.993 88 D CA 2.250 56.234 54.000 -0.026 0.000 0.828 88 D CB 0.324 41.089 40.800 -0.058 0.000 0.968 88 D HN 0.497 nan 8.370 nan 0.000 0.448 89 T N -2.538 112.039 114.554 0.039 0.000 2.599 89 T HA 0.431 4.781 4.350 0.000 0.000 0.246 89 T C -1.430 173.292 174.700 0.036 0.000 1.470 89 T CA 0.315 62.440 62.100 0.042 0.000 1.067 89 T CB 0.305 69.187 68.868 0.024 0.000 2.040 89 T HN 0.472 nan 8.240 nan 0.000 0.418 90 R N -0.045 120.470 120.500 0.025 0.000 3.288 90 R HA 0.270 4.611 4.340 0.000 0.000 0.284 90 R C -1.623 174.687 176.300 0.017 0.000 0.967 90 R CA -0.771 55.342 56.100 0.023 0.000 0.836 90 R CB -0.327 29.991 30.300 0.031 0.000 1.344 90 R HN 0.484 nan 8.270 nan 0.000 0.534 91 N N 0.303 119.012 118.700 0.015 0.000 3.193 91 N HA 0.084 4.824 4.740 0.000 0.000 0.312 91 N C -0.779 174.739 175.510 0.014 0.000 1.261 91 N CA -0.243 52.814 53.050 0.012 0.000 1.208 91 N CB 0.291 38.784 38.487 0.010 0.000 1.471 91 N HN 0.207 nan 8.380 nan 0.000 0.548 92 R N 1.644 122.153 120.500 0.016 0.000 2.351 92 R HA 0.253 4.593 4.340 0.000 0.000 0.318 92 R C -0.483 175.824 176.300 0.013 0.000 1.055 92 R CA 0.249 56.359 56.100 0.016 0.000 0.968 92 R CB 0.447 30.759 30.300 0.019 0.000 0.974 92 R HN 0.444 nan 8.270 nan 0.000 0.439 93 I N 5.043 125.621 120.570 0.012 0.000 2.586 93 I HA 0.180 4.350 4.170 0.000 0.000 0.281 93 I C -0.817 175.306 176.117 0.009 0.000 1.145 93 I CA -0.487 60.819 61.300 0.010 0.000 1.073 93 I CB 0.984 38.989 38.000 0.008 0.000 1.238 93 I HN 0.638 nan 8.210 nan 0.000 0.461 94 I N 6.690 127.265 120.570 0.009 0.000 2.204 94 I HA 0.189 4.359 4.170 0.000 0.000 0.285 94 I C 0.336 176.457 176.117 0.007 0.000 1.112 94 I CA -0.273 61.033 61.300 0.009 0.000 1.502 94 I CB -0.233 37.773 38.000 0.009 0.000 1.499 94 I HN 0.468 nan 8.210 nan 0.000 0.661 95 E N 3.411 123.615 120.200 0.007 0.000 2.311 95 E HA 0.041 4.392 4.350 0.000 0.000 0.247 95 E C 0.282 176.885 176.600 0.005 0.000 1.215 95 E CA 0.368 56.772 56.400 0.006 0.000 0.957 95 E CB 0.373 30.076 29.700 0.005 0.000 1.020 95 E HN 0.463 nan 8.360 nan 0.000 0.461 96 T N 1.263 115.820 114.554 0.005 0.000 2.711 96 T HA 0.217 4.567 4.350 0.000 0.000 0.302 96 T C -0.147 174.555 174.700 0.004 0.000 1.373 96 T CA -0.525 61.578 62.100 0.004 0.000 1.000 96 T CB 1.361 70.232 68.868 0.005 0.000 1.483 96 T HN 0.530 nan 8.240 nan 0.000 0.499 97 E N -0.091 120.111 120.200 0.004 0.000 2.467 97 E HA 0.353 4.704 4.350 0.000 0.000 0.213 97 E C 0.881 177.484 176.600 0.003 0.000 0.823 97 E CA 0.413 56.815 56.400 0.003 0.000 1.233 97 E CB 0.452 30.154 29.700 0.003 0.000 1.233 97 E HN 0.753 nan 8.360 nan 0.000 0.585 98 E N 0.767 120.969 120.200 0.003 0.000 1.833 98 E HA -0.027 4.323 4.350 0.000 0.000 0.220 98 E C -0.360 176.242 176.600 0.003 0.000 1.055 98 E CA -0.109 56.293 56.400 0.003 0.000 1.368 98 E CB -0.274 29.428 29.700 0.003 0.000 4.088 98 E HN 0.171 nan 8.360 nan 0.000 0.925 99 E N 2.388 122.590 120.200 0.003 0.000 2.133 99 E HA 0.515 4.865 4.350 0.000 0.000 0.274 99 E C -0.692 175.910 176.600 0.004 0.000 0.930 99 E CA -0.842 55.560 56.400 0.003 0.000 0.770 99 E CB 1.666 31.368 29.700 0.003 0.000 1.104 99 E HN 0.003 nan 8.360 nan 0.000 0.403 100 S N 2.439 118.142 115.700 0.004 0.000 2.558 100 S HA -0.030 4.441 4.470 0.000 0.000 0.291 100 S C 0.365 174.968 174.600 0.004 0.000 1.306 100 S CA -0.271 57.931 58.200 0.005 0.000 1.056 100 S CB 0.196 63.399 63.200 0.005 0.000 0.836 100 S HN 0.421 nan 8.310 nan 0.000 0.504 101 R N 4.142 124.644 120.500 0.004 0.000 2.614 101 R HA -0.018 4.322 4.340 0.000 0.000 0.335 101 R C -1.163 175.139 176.300 0.004 0.000 0.859 101 R CA -1.203 54.899 56.100 0.004 0.000 1.123 101 R CB -0.306 29.996 30.300 0.004 0.000 0.887 101 R HN 0.443 nan 8.270 nan 0.000 0.407 102 P HA -0.228 nan 4.420 nan 0.000 0.209 102 P C -0.196 177.106 177.300 0.003 0.000 1.080 102 P CA 1.503 64.605 63.100 0.003 0.000 0.971 102 P CB -0.009 31.692 31.700 0.003 0.000 0.768 103 S N -0.228 115.474 115.700 0.003 0.000 3.697 103 S HA 0.392 4.862 4.470 0.000 0.000 0.207 103 S C 1.448 176.050 174.600 0.004 0.000 1.459 103 S CA 0.162 58.363 58.200 0.003 0.000 1.122 103 S CB -0.624 62.578 63.200 0.003 0.000 1.311 103 S HN 0.286 nan 8.310 nan 0.000 0.487 104 A N 1.400 124.222 122.820 0.004 0.000 1.897 104 A HA 0.048 4.368 4.320 0.000 0.000 0.215 104 A C 1.996 179.583 177.584 0.005 0.000 1.181 104 A CA 0.990 53.029 52.037 0.005 0.000 0.620 104 A CB -0.388 18.616 19.000 0.005 0.000 0.821 104 A HN 0.526 nan 8.150 nan 0.000 0.443 105 S N -0.531 115.172 115.700 0.005 0.000 2.660 105 S HA 0.096 4.566 4.470 0.000 0.000 0.227 105 S C 1.215 175.818 174.600 0.005 0.000 0.948 105 S CA -0.096 58.107 58.200 0.005 0.000 0.948 105 S CB -0.367 62.837 63.200 0.006 0.000 0.779 105 S HN 0.470 nan 8.310 nan 0.000 0.487 106 E N 0.772 120.975 120.200 0.004 0.000 2.005 106 E HA 0.017 4.367 4.350 0.000 0.000 0.191 106 E C 0.481 177.083 176.600 0.004 0.000 0.987 106 E CA 1.096 57.498 56.400 0.004 0.000 0.814 106 E CB -0.104 29.598 29.700 0.003 0.000 0.772 106 E HN 0.276 nan 8.360 nan 0.000 0.453 107 V N 1.425 121.341 119.914 0.003 0.000 2.361 107 V HA 0.402 4.522 4.120 0.000 0.000 0.252 107 V C 0.119 176.216 176.094 0.004 0.000 0.986 107 V CA -0.312 61.990 62.300 0.003 0.000 1.033 107 V CB 0.494 32.318 31.823 0.003 0.000 1.282 107 V HN 0.178 nan 8.190 nan 0.000 0.514 108 A N 2.382 125.205 122.820 0.004 0.000 2.301 108 A HA 0.538 4.858 4.320 0.000 0.000 0.287 108 A C 0.821 178.408 177.584 0.005 0.000 1.274 108 A CA 0.025 52.065 52.037 0.005 0.000 0.865 108 A CB 0.374 19.377 19.000 0.006 0.000 1.324 108 A HN 0.795 nan 8.150 nan 0.000 0.508 109 N N -1.766 116.938 118.700 0.005 0.000 2.204 109 N HA 0.503 5.243 4.740 0.000 0.000 0.219 109 N C -0.443 175.071 175.510 0.007 0.000 1.151 109 N CA 0.451 53.505 53.050 0.005 0.000 0.867 109 N CB 0.897 39.387 38.487 0.005 0.000 1.043 109 N HN 0.874 nan 8.380 nan 0.000 0.516 110 A N -1.480 121.345 122.820 0.008 0.000 2.581 110 A HA 0.639 4.959 4.320 0.000 0.000 0.294 110 A C -0.471 177.120 177.584 0.012 0.000 1.035 110 A CA -0.476 51.567 52.037 0.010 0.000 0.684 110 A CB 0.777 19.784 19.000 0.011 0.000 1.282 110 A HN 0.066 nan 8.150 nan 0.000 0.417 111 T N -0.264 114.298 114.554 0.014 0.000 3.732 111 T HA 0.030 4.380 4.350 0.000 0.000 0.210 111 T C 1.179 175.890 174.700 0.019 0.000 0.738 111 T CA 0.484 62.593 62.100 0.015 0.000 1.029 111 T CB -0.530 68.346 68.868 0.013 0.000 0.902 111 T HN 0.568 nan 8.240 nan 0.000 0.336 112 Q N 1.014 120.824 119.800 0.017 0.000 2.541 112 Q HA 0.089 4.429 4.340 0.000 0.000 0.215 112 Q C 1.933 177.946 176.000 0.021 0.000 0.977 112 Q CA 0.691 56.506 55.803 0.019 0.000 0.934 112 Q CB 0.020 28.767 28.738 0.016 0.000 0.988 112 Q HN 0.169 nan 8.270 nan 0.000 0.521 113 R N -0.362 120.149 120.500 0.020 0.000 2.062 113 R HA -0.076 4.264 4.340 0.000 0.000 0.229 113 R C 2.148 178.465 176.300 0.028 0.000 1.128 113 R CA 1.023 57.135 56.100 0.020 0.000 0.960 113 R CB -0.772 29.538 30.300 0.016 0.000 0.855 113 R HN 0.067 nan 8.270 nan 0.000 0.432 114 V N 1.467 121.400 119.914 0.033 0.000 2.307 114 V HA -0.217 3.903 4.120 0.000 0.000 0.245 114 V C 1.428 177.556 176.094 0.057 0.000 1.045 114 V CA 2.034 64.361 62.300 0.045 0.000 1.024 114 V CB -0.535 31.314 31.823 0.043 0.000 0.651 114 V HN 0.238 nan 8.190 nan 0.000 0.449 115 D N 0.591 121.020 120.400 0.048 0.000 2.092 115 D HA -0.185 4.455 4.640 0.000 0.000 0.193 115 D C 1.851 178.185 176.300 0.058 0.000 0.994 115 D CA 1.754 55.785 54.000 0.052 0.000 0.828 115 D CB -0.521 40.301 40.800 0.037 0.000 0.963 115 D HN 0.430 nan 8.370 nan 0.000 0.450 116 D N 0.158 120.585 120.400 0.044 0.000 2.219 116 D HA -0.021 4.619 4.640 0.000 0.000 0.205 116 D C 1.934 178.260 176.300 0.044 0.000 0.970 116 D CA 1.073 55.097 54.000 0.039 0.000 0.851 116 D CB -0.239 40.576 40.800 0.025 0.000 0.943 116 D HN 0.174 nan 8.370 nan 0.000 0.488 117 A N 0.455 123.304 122.820 0.048 0.000 1.877 117 A HA -0.185 4.135 4.320 0.000 0.000 0.216 117 A C 2.361 179.983 177.584 0.064 0.000 1.186 117 A CA 2.427 54.492 52.037 0.045 0.000 0.620 117 A CB -1.294 17.735 19.000 0.048 0.000 0.822 117 A HN 0.376 nan 8.150 nan 0.000 0.443 118 T N -0.638 113.984 114.554 0.113 0.000 2.665 118 T HA -0.234 4.116 4.350 0.000 0.000 0.268 118 T C 1.819 176.633 174.700 0.192 0.000 1.035 118 T CA 2.876 65.108 62.100 0.220 0.000 1.151 118 T CB -1.596 67.445 68.868 0.289 0.000 0.862 118 T HN 0.924 nan 8.240 nan 0.000 0.438 119 V N 1.513 121.501 119.914 0.123 0.000 2.332 119 V HA -0.011 4.109 4.120 0.000 0.000 0.248 119 V C 2.975 179.117 176.094 0.080 0.000 1.055 119 V CA 1.530 63.888 62.300 0.097 0.000 1.038 119 V CB -2.067 29.793 31.823 0.063 0.000 0.651 119 V HN 0.690 nan 8.190 nan 0.000 0.450 120 A N 1.328 124.181 122.820 0.055 0.000 1.837 120 A HA -0.219 4.101 4.320 0.000 0.000 0.216 120 A C 2.244 179.849 177.584 0.036 0.000 1.210 120 A CA 2.540 54.594 52.037 0.028 0.000 0.632 120 A CB -0.967 18.035 19.000 0.002 0.000 0.843 120 A HN 0.725 nan 8.150 nan 0.000 0.448 121 I N 0.098 120.685 120.570 0.029 0.000 2.151 121 I HA -0.273 3.897 4.170 0.000 0.000 0.243 121 I C 2.369 178.539 176.117 0.088 0.000 1.080 121 I CA 2.379 63.705 61.300 0.043 0.000 1.339 121 I CB -0.565 37.409 38.000 -0.042 0.000 1.039 121 I HN 0.503 nan 8.210 nan 0.000 0.409 122 R N 0.379 120.970 120.500 0.153 0.000 2.205 122 R HA -0.220 4.120 4.340 0.000 0.000 0.221 122 R C 2.237 178.622 176.300 0.142 0.000 1.101 122 R CA 2.813 59.057 56.100 0.239 0.000 0.869 122 R CB -1.081 29.378 30.300 0.264 0.000 0.815 122 R HN 0.438 nan 8.270 nan 0.000 0.434 123 S N 0.383 116.146 115.700 0.105 0.000 2.399 123 S HA -0.163 4.307 4.470 0.000 0.000 0.231 123 S C 1.775 176.414 174.600 0.065 0.000 1.022 123 S CA 1.397 59.642 58.200 0.075 0.000 0.983 123 S CB -0.236 62.999 63.200 0.058 0.000 0.803 123 S HN 0.387 nan 8.310 nan 0.000 0.480 124 Q N 0.804 120.642 119.800 0.064 0.000 2.297 124 Q HA 0.120 4.460 4.340 0.000 0.000 0.204 124 Q C 1.776 177.821 176.000 0.075 0.000 0.962 124 Q CA 0.709 56.545 55.803 0.055 0.000 0.879 124 Q CB -0.416 28.344 28.738 0.037 0.000 0.947 124 Q HN 0.457 nan 8.270 nan 0.000 0.462 125 I N 0.021 120.647 120.570 0.094 0.000 2.286 125 I HA -0.248 3.922 4.170 0.000 0.000 0.248 125 I C 2.043 178.210 176.117 0.083 0.000 1.115 125 I CA 1.237 62.599 61.300 0.104 0.000 1.392 125 I CB -0.133 37.942 38.000 0.125 0.000 1.065 125 I HN 0.246 nan 8.210 nan 0.000 0.418 126 Q N 0.193 120.038 119.800 0.075 0.000 2.008 126 Q HA -0.099 4.241 4.340 0.000 0.000 0.196 126 Q C 2.166 178.200 176.000 0.056 0.000 0.973 126 Q CA 1.783 57.623 55.803 0.062 0.000 0.826 126 Q CB -0.696 28.075 28.738 0.056 0.000 0.894 126 Q HN 0.441 nan 8.270 nan 0.000 0.439 127 L N 0.158 121.411 121.223 0.050 0.000 2.137 127 L HA -0.217 4.123 4.340 0.000 0.000 0.213 127 L C 2.377 179.275 176.870 0.048 0.000 1.085 127 L CA 1.179 56.044 54.840 0.042 0.000 0.760 127 L CB -0.469 41.608 42.059 0.031 0.000 0.893 127 L HN 0.304 nan 8.230 nan 0.000 0.434 128 L N -1.319 119.940 121.223 0.059 0.000 1.976 128 L HA -0.267 4.073 4.340 0.000 0.000 0.209 128 L C 2.440 179.355 176.870 0.075 0.000 1.071 128 L CA 1.139 56.023 54.840 0.073 0.000 0.746 128 L CB -0.437 41.679 42.059 0.095 0.000 0.890 128 L HN 0.281 nan 8.230 nan 0.000 0.432 129 L N 0.950 122.215 121.223 0.070 0.000 2.026 129 L HA -0.365 3.975 4.340 0.000 0.000 0.231 129 L C 2.193 179.112 176.870 0.081 0.000 1.095 129 L CA 3.187 58.069 54.840 0.069 0.000 0.810 129 L CB -1.418 40.675 42.059 0.058 0.000 0.909 129 L HN 0.664 nan 8.230 nan 0.000 0.444 130 N N -1.287 117.456 118.700 0.073 0.000 2.058 130 N HA -0.223 4.517 4.740 0.000 0.000 0.191 130 N C 1.596 177.171 175.510 0.109 0.000 1.037 130 N CA 1.245 54.343 53.050 0.081 0.000 0.848 130 N CB -0.396 38.131 38.487 0.066 0.000 1.021 130 N HN 0.382 nan 8.380 nan 0.000 0.422 131 E N 1.165 121.425 120.200 0.100 0.000 2.033 131 E HA -0.214 4.136 4.350 0.000 0.000 0.199 131 E C 2.132 178.834 176.600 0.169 0.000 1.011 131 E CA 0.930 57.404 56.400 0.124 0.000 0.815 131 E CB -0.703 29.015 29.700 0.031 0.000 0.755 131 E HN 0.470 nan 8.360 nan 0.000 0.451 132 L N 1.368 122.669 121.223 0.130 0.000 1.991 132 L HA -0.331 4.009 4.340 0.000 0.000 0.221 132 L C 2.579 179.600 176.870 0.251 0.000 1.079 132 L CA 2.891 57.806 54.840 0.125 0.000 0.778 132 L CB -0.545 41.573 42.059 0.098 0.000 0.893 132 L HN 0.188 nan 8.230 nan 0.000 0.437 133 S N -0.214 115.651 115.700 0.276 0.000 2.351 133 S HA -0.238 4.232 4.470 0.000 0.000 0.220 133 S C 1.424 176.213 174.600 0.314 0.000 1.035 133 S CA 1.396 59.806 58.200 0.351 0.000 1.031 133 S CB -1.362 61.940 63.200 0.170 0.000 0.928 133 S HN 0.670 nan 8.310 nan 0.000 0.433 134 N N 1.981 120.802 118.700 0.203 0.000 2.036 134 N HA -0.018 4.722 4.740 0.000 0.000 0.192 134 N C 1.534 177.135 175.510 0.153 0.000 1.055 134 N CA 1.853 54.985 53.050 0.137 0.000 0.897 134 N CB -0.611 37.954 38.487 0.130 0.000 1.071 134 N HN 0.619 nan 8.380 nan 0.000 0.553 135 G N -2.698 106.212 108.800 0.183 0.000 2.818 135 G HA2 0.012 3.972 3.960 0.000 0.000 0.170 135 G HA3 0.012 3.972 3.960 0.000 0.000 0.170 135 G C -0.741 174.254 174.900 0.159 0.000 1.345 135 G CA -0.370 44.826 45.100 0.160 0.000 0.861 135 G HN 0.308 nan 8.290 nan 0.000 0.936 136 H N 0.739 119.893 119.070 0.139 0.000 3.362 136 H HA 0.408 4.964 4.556 0.000 0.000 0.248 136 H C 1.443 176.816 175.328 0.074 0.000 1.276 136 H CA 1.404 57.509 56.048 0.095 0.000 1.520 136 H CB 0.238 30.046 29.762 0.077 0.000 1.624 136 H HN 0.440 nan 8.280 nan 0.000 0.502 137 G N 2.227 111.133 108.800 0.177 0.000 2.699 137 G HA2 -0.251 3.709 3.960 0.000 0.000 0.198 137 G HA3 -0.251 3.709 3.960 0.000 0.000 0.198 137 G C -0.358 174.560 174.900 0.030 0.000 1.033 137 G CA -0.694 44.449 45.100 0.072 0.000 0.728 137 G HN 0.407 nan 8.290 nan 0.000 0.484 138 Y N 1.021 121.425 120.300 0.173 0.000 2.426 138 Y HA 0.658 5.209 4.550 0.000 0.000 0.344 138 Y C 0.870 176.885 175.900 0.193 0.000 1.256 138 Y CA 1.059 59.278 58.100 0.198 0.000 1.451 138 Y CB 0.751 39.295 38.460 0.141 0.000 1.342 138 Y HN 0.459 nan 8.280 nan 0.000 0.600 139 M N 2.650 122.537 119.600 0.477 0.000 2.694 139 M HA 0.309 4.790 4.480 0.000 0.000 0.276 139 M C -2.057 174.422 176.300 0.297 0.000 1.167 139 M CA -0.615 54.895 55.300 0.349 0.000 0.849 139 M CB 2.109 34.938 32.600 0.382 0.000 1.705 139 M HN 0.904 nan 8.290 nan 0.000 0.504 140 N N 0.753 119.388 118.700 -0.108 0.000 3.179 140 N HA 0.320 5.060 4.740 0.000 0.000 0.250 140 N C -0.391 174.463 175.510 -1.093 0.000 1.507 140 N CA -0.444 52.053 53.050 -0.921 0.000 0.883 140 N CB 0.531 38.826 38.487 -0.320 0.000 1.435 140 N HN 0.784 nan 8.380 nan 0.000 0.532 141 R N -0.947 118.608 120.500 -1.575 0.000 2.244 141 R HA -0.106 4.234 4.340 0.000 0.000 0.252 141 R C 1.500 177.636 176.300 -0.272 0.000 1.177 141 R CA 2.117 57.833 56.100 -0.641 0.000 1.004 141 R CB -0.922 29.191 30.300 -0.312 0.000 0.873 141 R HN 0.524 nan 8.270 nan 0.000 0.469 142 A N 0.980 123.652 122.820 -0.247 0.000 1.873 142 A HA -0.149 4.171 4.320 0.000 0.000 0.215 142 A C 2.055 179.587 177.584 -0.087 0.000 1.186 142 A CA 1.495 53.458 52.037 -0.123 0.000 0.616 142 A CB -0.348 18.598 19.000 -0.090 0.000 0.823 142 A HN 0.543 nan 8.150 nan 0.000 0.442 143 E N -2.256 117.894 120.200 -0.084 0.000 2.472 143 E HA 0.094 4.445 4.350 0.000 0.000 0.196 143 E C -0.601 175.972 176.600 -0.046 0.000 1.033 143 E CA -0.518 55.851 56.400 -0.052 0.000 0.886 143 E CB 0.133 29.817 29.700 -0.026 0.000 0.944 143 E HN 0.411 nan 8.360 nan 0.000 0.492 144 F N 2.623 122.460 119.950 -0.189 0.000 2.406 144 F HA 0.202 4.729 4.527 0.000 0.000 0.358 144 F C -0.725 174.998 175.800 -0.128 0.000 1.161 144 F CA -0.086 57.823 58.000 -0.152 0.000 1.185 144 F CB -0.041 38.889 39.000 -0.116 0.000 1.421 144 F HN -0.082 nan 8.300 nan 0.000 0.576 145 E N 3.268 123.325 120.200 -0.238 0.000 2.409 145 E HA 0.799 5.149 4.350 0.000 0.000 0.280 145 E C -0.964 175.536 176.600 -0.166 0.000 1.079 145 E CA -0.686 55.648 56.400 -0.111 0.000 0.840 145 E CB 1.136 30.825 29.700 -0.019 0.000 1.309 145 E HN 0.317 nan 8.360 nan 0.000 0.447 146 A N 0.548 123.331 122.820 -0.062 0.000 2.171 146 A HA 0.462 4.782 4.320 0.000 0.000 0.122 146 A C -1.056 176.539 177.584 0.019 0.000 1.489 146 A CA 0.037 52.055 52.037 -0.032 0.000 2.492 146 A CB 0.491 19.471 19.000 -0.033 0.000 2.559 146 A HN 0.456 nan 8.150 nan 0.000 1.176 147 I N 2.411 123.010 120.570 0.049 0.000 2.771 147 I HA 0.280 4.450 4.170 0.000 0.000 0.268 147 I C -1.720 174.456 176.117 0.098 0.000 1.589 147 I CA 0.026 61.367 61.300 0.068 0.000 0.838 147 I CB 0.937 38.971 38.000 0.057 0.000 1.551 147 I HN 0.166 nan 8.210 nan 0.000 0.545 148 L N 5.516 126.825 121.223 0.143 0.000 2.295 148 L HA 0.625 4.965 4.340 0.000 0.000 0.285 148 L C -1.748 175.246 176.870 0.207 0.000 1.035 148 L CA -1.482 53.464 54.840 0.175 0.000 0.806 148 L CB 0.668 42.908 42.059 0.302 0.000 1.214 148 L HN 0.205 nan 8.230 nan 0.000 0.426 149 P HA 0.153 nan 4.420 nan 0.000 0.277 149 P C -1.003 176.479 177.300 0.303 0.000 1.240 149 P CA -0.438 62.761 63.100 0.165 0.000 0.798 149 P CB 1.469 33.214 31.700 0.074 0.000 0.979 150 W N 3.511 124.889 121.300 0.130 0.000 2.534 150 W HA 0.278 4.938 4.660 0.000 0.000 0.292 150 W C -1.472 175.115 176.519 0.113 0.000 1.027 150 W CA -0.505 56.955 57.345 0.192 0.000 1.304 150 W CB 1.164 30.759 29.460 0.223 0.000 1.187 150 W HN 0.424 nan 8.180 nan 0.000 0.356 151 T N 1.495 116.014 114.554 -0.059 0.000 3.365 151 T HA 0.291 4.641 4.350 0.000 0.000 0.290 151 T C -0.209 174.429 174.700 -0.104 0.000 0.941 151 T CA -0.166 61.908 62.100 -0.044 0.000 1.522 151 T CB 1.042 69.936 68.868 0.043 0.000 0.865 151 T HN 0.067 nan 8.240 nan 0.000 0.572 152 T N 1.021 115.459 114.554 -0.192 0.000 2.614 152 T HA 0.723 5.073 4.350 0.000 0.000 0.163 152 T C 0.369 175.004 174.700 -0.108 0.000 0.806 152 T CA 0.068 62.083 62.100 -0.141 0.000 1.020 152 T CB -0.127 68.636 68.868 -0.174 0.000 2.539 152 T HN 0.713 nan 8.240 nan 0.000 0.380 153 A N 3.859 126.604 122.820 -0.125 0.000 2.252 153 A HA 0.614 4.934 4.320 0.000 0.000 0.309 153 A C -2.391 175.164 177.584 -0.049 0.000 1.285 153 A CA -1.475 50.521 52.037 -0.068 0.000 0.900 153 A CB -0.378 18.587 19.000 -0.057 0.000 1.157 153 A HN 0.415 nan 8.150 nan 0.000 0.536 154 P HA 0.247 nan 4.420 nan 0.000 0.262 154 P C -0.340 177.020 177.300 0.099 0.000 1.182 154 P CA 0.465 63.610 63.100 0.074 0.000 0.761 154 P CB 0.865 32.605 31.700 0.066 0.000 0.795 155 A N 2.098 125.030 122.820 0.186 0.000 2.730 155 A HA 0.498 4.818 4.320 0.000 0.000 0.280 155 A C -0.247 177.465 177.584 0.213 0.000 1.307 155 A CA -0.434 51.707 52.037 0.174 0.000 0.933 155 A CB -0.026 19.071 19.000 0.161 0.000 1.431 155 A HN 0.463 nan 8.150 nan 0.000 0.601 156 T N 0.000 114.634 114.554 0.133 0.000 3.816 156 T HA 0.000 4.350 4.350 0.000 0.000 0.228 156 T CA 0.000 62.136 62.100 0.060 0.000 1.349 156 T CB 0.000 68.898 68.868 0.050 0.000 0.612 156 T HN 0.000 nan 8.240 nan 0.000 0.658