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 1r9c_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIEGLSHMTF IVRDLERMTR ILEGVFDARE VYASDTEQFS LSREKFFLIG DATA SEQUENCE DIWVAIMQGE KLAERSYNHI AFKIDDADFD RYAERVGKLG LDMRPPRPXX DATA SEQUENCE XXXGRSIYFY DDDNHMFELH TGTLTERLAR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.292 176.300 -0.013 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 I N 3.930 124.490 120.570 -0.017 0.000 2.452 2 I HA 0.113 4.284 4.170 0.001 0.000 0.287 2 I C 0.809 176.917 176.117 -0.015 0.000 1.079 2 I CA 0.443 61.731 61.300 -0.021 0.000 1.387 2 I CB 0.836 38.818 38.000 -0.030 0.000 1.404 2 I HN 0.911 nan 8.210 nan 0.000 0.522 3 E N 4.123 124.317 120.200 -0.010 0.000 2.299 3 E HA 0.214 4.565 4.350 0.001 0.000 0.193 3 E C 0.979 177.578 176.600 -0.002 0.000 0.998 3 E CA 0.296 56.694 56.400 -0.003 0.000 0.851 3 E CB 0.380 30.083 29.700 0.004 0.000 0.795 3 E HN 0.942 nan 8.360 nan 0.000 0.492 4 G N 0.598 109.393 108.800 -0.009 0.000 2.350 4 G HA2 0.081 4.041 3.960 0.001 0.000 0.282 4 G HA3 0.081 4.041 3.960 0.001 0.000 0.282 4 G C -1.893 172.995 174.900 -0.020 0.000 1.314 4 G CA -0.992 44.102 45.100 -0.010 0.000 0.915 4 G HN 0.046 nan 8.290 nan 0.000 0.499 5 L N 0.979 122.191 121.223 -0.019 0.000 2.380 5 L HA 0.677 5.018 4.340 0.001 0.000 0.273 5 L C 1.630 178.501 176.870 0.002 0.000 1.138 5 L CA 1.159 55.975 54.840 -0.040 0.000 0.832 5 L CB 1.562 43.596 42.059 -0.041 0.000 1.124 5 L HN 0.868 nan 8.230 nan 0.000 0.454 6 S N 3.663 119.337 115.700 -0.044 0.000 2.339 6 S HA 0.132 4.602 4.470 0.001 0.000 0.213 6 S C 0.236 174.900 174.600 0.107 0.000 1.033 6 S CA 0.671 58.909 58.200 0.064 0.000 0.950 6 S CB -0.134 63.064 63.200 -0.004 0.000 0.893 6 S HN 0.893 nan 8.310 nan 0.000 0.492 7 H N -0.331 118.580 119.070 -0.266 0.000 3.014 7 H HA 0.487 5.043 4.556 0.001 0.000 0.337 7 H C -1.107 173.986 175.328 -0.392 0.000 1.320 7 H CA -1.111 54.661 56.048 -0.459 0.000 1.128 7 H CB 0.713 29.678 29.762 -1.329 0.000 1.862 7 H HN 0.478 nan 8.280 nan 0.000 0.536 8 M N 0.970 120.415 119.600 -0.258 0.000 2.383 8 M HA 0.620 5.101 4.480 0.001 0.000 0.325 8 M C -1.508 174.476 176.300 -0.526 0.000 1.092 8 M CA -0.601 54.453 55.300 -0.410 0.000 0.961 8 M CB 2.531 34.938 32.600 -0.323 0.000 1.672 8 M HN 0.444 nan 8.290 nan 0.000 0.438 9 T N 3.522 117.684 114.554 -0.653 0.000 2.812 9 T HA 0.692 5.042 4.350 0.001 0.000 0.282 9 T C -1.343 172.930 174.700 -0.710 0.000 0.990 9 T CA -0.273 61.538 62.100 -0.482 0.000 0.960 9 T CB 0.660 69.420 68.868 -0.179 0.000 0.948 9 T HN 0.526 nan 8.240 nan 0.000 0.438 10 F N 2.955 122.917 119.950 0.021 0.000 2.495 10 F HA 0.581 5.108 4.527 0.001 0.000 0.327 10 F C 0.305 176.170 175.800 0.108 0.000 1.103 10 F CA -1.343 56.635 58.000 -0.037 0.000 0.949 10 F CB 1.233 40.112 39.000 -0.201 0.000 1.142 10 F HN 0.224 nan 8.300 nan 0.000 0.457 11 I N 4.542 125.323 120.570 0.351 0.000 2.353 11 I HA 0.523 4.694 4.170 0.001 0.000 0.293 11 I C -0.325 176.013 176.117 0.367 0.000 0.992 11 I CA -0.761 60.716 61.300 0.294 0.000 1.268 11 I CB 1.270 39.401 38.000 0.219 0.000 1.387 11 I HN 0.411 nan 8.210 nan 0.000 0.478 12 V N 3.514 123.594 119.914 0.276 0.000 2.971 12 V HA 0.521 4.641 4.120 0.001 0.000 0.309 12 V C 0.689 176.881 176.094 0.163 0.000 1.130 12 V CA -0.949 61.501 62.300 0.250 0.000 0.964 12 V CB 2.311 34.293 31.823 0.265 0.000 1.029 12 V HN 0.712 nan 8.190 nan 0.000 0.427 13 R N 0.335 120.910 120.500 0.126 0.000 2.090 13 R HA 0.095 4.435 4.340 0.001 0.000 0.228 13 R C 0.115 176.467 176.300 0.086 0.000 1.110 13 R CA 1.524 57.678 56.100 0.091 0.000 0.973 13 R CB 0.179 30.520 30.300 0.068 0.000 0.869 13 R HN 0.899 nan 8.270 nan 0.000 0.440 14 D N -0.117 120.341 120.400 0.096 0.000 2.420 14 D HA 0.098 4.739 4.640 0.001 0.000 0.255 14 D C 0.762 177.123 176.300 0.102 0.000 1.185 14 D CA -0.180 53.870 54.000 0.084 0.000 0.904 14 D CB 0.934 41.776 40.800 0.069 0.000 1.102 14 D HN -0.064 nan 8.370 nan 0.000 0.534 15 L N 2.213 123.500 121.223 0.106 0.000 2.127 15 L HA -0.188 4.152 4.340 0.001 0.000 0.211 15 L C 1.604 178.551 176.870 0.129 0.000 1.089 15 L CA 1.209 56.129 54.840 0.133 0.000 0.757 15 L CB 0.098 42.228 42.059 0.118 0.000 0.899 15 L HN 0.359 nan 8.230 nan 0.000 0.434 16 E N -0.510 119.746 120.200 0.092 0.000 2.047 16 E HA -0.222 4.129 4.350 0.001 0.000 0.191 16 E C 2.139 178.782 176.600 0.073 0.000 0.987 16 E CA 0.870 57.318 56.400 0.080 0.000 0.799 16 E CB -0.140 29.591 29.700 0.052 0.000 0.752 16 E HN 0.130 nan 8.360 nan 0.000 0.449 17 R N 0.265 120.803 120.500 0.064 0.000 2.081 17 R HA -0.063 4.278 4.340 0.001 0.000 0.235 17 R C 2.084 178.413 176.300 0.049 0.000 1.131 17 R CA 1.413 57.543 56.100 0.050 0.000 0.960 17 R CB -0.499 29.832 30.300 0.052 0.000 0.856 17 R HN 0.209 nan 8.270 nan 0.000 0.436 18 M N -0.133 119.511 119.600 0.074 0.000 2.159 18 M HA -0.103 4.378 4.480 0.001 0.000 0.263 18 M C 1.707 177.996 176.300 -0.019 0.000 1.063 18 M CA 1.999 57.334 55.300 0.059 0.000 1.110 18 M CB -0.679 31.992 32.600 0.119 0.000 1.374 18 M HN 0.168 nan 8.290 nan 0.000 0.411 19 T N 0.775 115.357 114.554 0.047 0.000 2.665 19 T HA -0.158 4.193 4.350 0.001 0.000 0.268 19 T C 1.883 176.565 174.700 -0.030 0.000 1.035 19 T CA 1.526 63.658 62.100 0.053 0.000 1.151 19 T CB -0.213 68.816 68.868 0.269 0.000 0.862 19 T HN 0.321 nan 8.240 nan 0.000 0.438 20 R N 0.748 121.249 120.500 0.002 0.000 2.075 20 R HA 0.127 4.467 4.340 0.001 0.000 0.232 20 R C 2.443 178.700 176.300 -0.072 0.000 1.126 20 R CA 0.890 56.978 56.100 -0.021 0.000 0.963 20 R CB -1.164 29.131 30.300 -0.008 0.000 0.858 20 R HN 0.463 nan 8.270 nan 0.000 0.435 21 I N 0.912 121.437 120.570 -0.075 0.000 2.127 21 I HA -0.301 3.869 4.170 0.001 0.000 0.241 21 I C 2.276 178.297 176.117 -0.161 0.000 1.075 21 I CA 1.408 62.641 61.300 -0.112 0.000 1.334 21 I CB -0.366 37.609 38.000 -0.043 0.000 1.040 21 I HN 0.035 nan 8.210 nan 0.000 0.405 22 L N 0.031 121.149 121.223 -0.174 0.000 2.141 22 L HA -0.179 4.162 4.340 0.001 0.000 0.209 22 L C 2.453 179.260 176.870 -0.105 0.000 1.094 22 L CA 1.320 56.072 54.840 -0.147 0.000 0.763 22 L CB -0.533 41.231 42.059 -0.491 0.000 0.908 22 L HN 0.263 nan 8.230 nan 0.000 0.437 23 E N -0.083 120.043 120.200 -0.124 0.000 2.072 23 E HA -0.122 4.229 4.350 0.001 0.000 0.190 23 E C 2.244 178.798 176.600 -0.076 0.000 0.982 23 E CA 0.954 57.330 56.400 -0.040 0.000 0.803 23 E CB -0.209 29.500 29.700 0.014 0.000 0.755 23 E HN 0.524 nan 8.360 nan 0.000 0.453 24 G N 0.591 109.314 108.800 -0.128 0.000 2.394 24 G HA2 -0.170 3.790 3.960 0.001 0.000 0.215 24 G HA3 -0.170 3.790 3.960 0.001 0.000 0.215 24 G C 1.680 176.427 174.900 -0.254 0.000 1.165 24 G CA 0.554 45.553 45.100 -0.169 0.000 0.784 24 G HN 0.096 nan 8.290 nan 0.000 0.535 25 V N -0.282 119.405 119.914 -0.378 0.000 2.426 25 V HA 0.157 4.278 4.120 0.001 0.000 0.242 25 V C 1.995 177.792 176.094 -0.495 0.000 1.036 25 V CA 1.063 62.996 62.300 -0.611 0.000 1.044 25 V CB -0.451 30.707 31.823 -1.108 0.000 0.688 25 V HN 0.339 nan 8.190 nan 0.000 0.462 26 F N -0.762 119.094 119.950 -0.156 0.000 2.678 26 F HA 0.340 4.867 4.527 0.001 0.000 0.305 26 F C 0.968 176.717 175.800 -0.086 0.000 1.090 26 F CA 0.051 57.953 58.000 -0.163 0.000 1.272 26 F CB 0.091 38.863 39.000 -0.380 0.000 1.060 26 F HN 0.092 nan 8.300 nan 0.000 0.576 27 D N 1.628 122.064 120.400 0.061 0.000 2.751 27 D HA -0.193 4.448 4.640 0.001 0.000 0.233 27 D C 0.478 176.833 176.300 0.091 0.000 1.149 27 D CA 0.504 54.537 54.000 0.055 0.000 0.682 27 D CB -0.839 39.992 40.800 0.052 0.000 1.068 27 D HN 0.308 nan 8.370 nan 0.000 0.429 28 A N 0.608 123.486 122.820 0.096 0.000 2.520 28 A HA 0.274 4.595 4.320 0.001 0.000 0.235 28 A C 0.782 178.517 177.584 0.252 0.000 1.065 28 A CA 0.415 52.539 52.037 0.144 0.000 0.764 28 A CB 0.396 19.408 19.000 0.020 0.000 1.002 28 A HN 0.343 nan 8.150 nan 0.000 0.502 29 R N 1.863 122.547 120.500 0.307 0.000 2.343 29 R HA 0.254 4.595 4.340 0.001 0.000 0.320 29 R C -0.441 176.026 176.300 0.278 0.000 0.956 29 R CA -0.336 55.915 56.100 0.250 0.000 0.836 29 R CB 0.751 31.134 30.300 0.138 0.000 1.151 29 R HN 0.898 nan 8.270 nan 0.000 0.450 30 E N 3.648 123.935 120.200 0.147 0.000 2.299 30 E HA 0.028 4.378 4.350 0.001 0.000 0.272 30 E C 0.662 177.167 176.600 -0.158 0.000 1.043 30 E CA -0.181 56.026 56.400 -0.322 0.000 0.895 30 E CB 0.980 30.460 29.700 -0.366 0.000 1.011 30 E HN 0.584 nan 8.360 nan 0.000 0.432 31 V N 2.935 122.767 119.914 -0.136 0.000 3.645 31 V HA 0.306 4.427 4.120 0.001 0.000 0.275 31 V C -0.311 175.816 176.094 0.055 0.000 1.356 31 V CA -0.109 62.182 62.300 -0.015 0.000 1.051 31 V CB -0.329 31.505 31.823 0.018 0.000 0.828 31 V HN 0.617 nan 8.190 nan 0.000 0.441 32 Y N 0.023 120.215 120.300 -0.181 0.000 2.521 32 Y HA 0.744 5.295 4.550 0.001 0.000 0.328 32 Y C -1.098 174.614 175.900 -0.313 0.000 1.151 32 Y CA -0.525 57.443 58.100 -0.221 0.000 1.054 32 Y CB 1.477 39.788 38.460 -0.247 0.000 1.338 32 Y HN 0.213 nan 8.280 nan 0.000 0.453 33 A N 2.826 125.024 122.820 -1.037 0.000 2.375 33 A HA 0.491 4.812 4.320 0.001 0.000 0.295 33 A C 0.380 177.277 177.584 -1.145 0.000 1.066 33 A CA -0.132 51.369 52.037 -0.893 0.000 0.722 33 A CB 0.919 19.660 19.000 -0.431 0.000 1.206 33 A HN 1.269 nan 8.150 nan 0.000 0.435 34 S N 1.181 116.341 115.700 -0.900 0.000 2.442 34 S HA -0.149 4.322 4.470 0.001 0.000 0.236 34 S C 0.782 175.219 174.600 -0.272 0.000 1.007 34 S CA 1.741 59.662 58.200 -0.466 0.000 0.965 34 S CB -0.235 62.892 63.200 -0.121 0.000 0.773 34 S HN 0.657 nan 8.310 nan 0.000 0.504 35 D N 1.943 122.188 120.400 -0.257 0.000 2.263 35 D HA -0.034 4.606 4.640 0.001 0.000 0.208 35 D C 1.466 177.667 176.300 -0.165 0.000 0.971 35 D CA 1.318 55.216 54.000 -0.170 0.000 0.867 35 D CB -0.608 40.108 40.800 -0.139 0.000 0.929 35 D HN 0.528 nan 8.370 nan 0.000 0.492 36 T N 0.613 115.038 114.554 -0.215 0.000 3.098 36 T HA -0.039 4.312 4.350 0.001 0.000 0.266 36 T C 0.717 175.354 174.700 -0.105 0.000 1.145 36 T CA 0.468 62.473 62.100 -0.158 0.000 1.092 36 T CB 0.115 68.874 68.868 -0.181 0.000 0.908 36 T HN 0.233 nan 8.240 nan 0.000 0.526 37 E N 1.118 121.258 120.200 -0.099 0.000 2.242 37 E HA 0.561 4.911 4.350 0.001 0.000 0.275 37 E C 0.284 176.864 176.600 -0.034 0.000 1.002 37 E CA -0.600 55.779 56.400 -0.036 0.000 0.841 37 E CB 0.596 30.295 29.700 -0.001 0.000 1.109 37 E HN 0.325 nan 8.360 nan 0.000 0.394 38 Q N 1.554 121.361 119.800 0.012 0.000 2.354 38 Q HA 0.222 4.562 4.340 0.001 0.000 0.244 38 Q C -0.041 176.031 176.000 0.120 0.000 0.969 38 Q CA -0.414 55.396 55.803 0.010 0.000 0.885 38 Q CB -0.400 28.417 28.738 0.132 0.000 1.241 38 Q HN 0.595 nan 8.270 nan 0.000 0.461 39 F N 0.928 120.875 119.950 -0.005 0.000 2.729 39 F HA -0.169 4.358 4.527 0.001 0.000 0.208 39 F C 0.839 176.641 175.800 0.003 0.000 1.040 39 F CA 1.205 59.205 58.000 -0.000 0.000 0.844 39 F CB -1.430 37.571 39.000 0.003 0.000 0.704 39 F HN 0.484 nan 8.300 nan 0.000 0.849 40 S N 0.652 116.410 115.700 0.097 0.000 2.474 40 S HA 0.627 5.098 4.470 0.001 0.000 0.321 40 S C 0.859 175.489 174.600 0.050 0.000 1.080 40 S CA -1.007 57.239 58.200 0.075 0.000 1.106 40 S CB 1.037 64.267 63.200 0.050 0.000 0.984 40 S HN 0.376 nan 8.310 nan 0.000 0.464 41 L N 3.814 125.075 121.223 0.064 0.000 2.095 41 L HA 0.090 4.430 4.340 0.001 0.000 0.204 41 L C 1.569 178.462 176.870 0.038 0.000 1.080 41 L CA 0.438 55.307 54.840 0.049 0.000 0.759 41 L CB -0.666 41.429 42.059 0.059 0.000 0.914 41 L HN 0.776 nan 8.230 nan 0.000 0.439 42 S N 0.853 116.580 115.700 0.046 0.000 2.576 42 S HA 0.316 4.786 4.470 0.001 0.000 0.276 42 S C 0.007 174.629 174.600 0.037 0.000 1.339 42 S CA -0.615 57.614 58.200 0.048 0.000 1.039 42 S CB 0.931 64.167 63.200 0.059 0.000 0.902 42 S HN 0.192 nan 8.310 nan 0.000 0.516 43 R N 1.899 122.423 120.500 0.040 0.000 2.393 43 R HA 0.456 4.796 4.340 0.001 0.000 0.315 43 R C -0.475 175.854 176.300 0.048 0.000 0.952 43 R CA -0.508 55.605 56.100 0.022 0.000 0.842 43 R CB 1.492 31.803 30.300 0.018 0.000 1.163 43 R HN 0.926 nan 8.270 nan 0.000 0.450 44 E N 2.504 122.717 120.200 0.022 0.000 2.393 44 E HA 0.526 4.876 4.350 0.001 0.000 0.273 44 E C -1.267 175.317 176.600 -0.028 0.000 0.918 44 E CA -1.139 55.299 56.400 0.063 0.000 0.773 44 E CB 2.599 32.366 29.700 0.112 0.000 1.275 44 E HN 0.256 nan 8.360 nan 0.000 0.451 45 K N 1.429 121.874 120.400 0.075 0.000 2.469 45 K HA 0.473 4.793 4.320 0.001 0.000 0.254 45 K C -1.331 175.428 176.600 0.266 0.000 0.939 45 K CA -0.678 55.602 56.287 -0.012 0.000 0.812 45 K CB 2.042 34.540 32.500 -0.004 0.000 1.301 45 K HN 0.409 nan 8.250 nan 0.000 0.433 46 F N 1.756 121.785 119.950 0.132 0.000 2.469 46 F HA 0.535 5.063 4.527 0.001 0.000 0.332 46 F C -0.289 175.461 175.800 -0.084 0.000 1.103 46 F CA -1.110 57.032 58.000 0.237 0.000 0.979 46 F CB 1.186 40.352 39.000 0.277 0.000 1.137 46 F HN 0.283 nan 8.300 nan 0.000 0.463 47 F N 2.112 122.336 119.950 0.455 0.000 2.593 47 F HA 0.610 5.138 4.527 0.001 0.000 0.320 47 F C -0.674 175.268 175.800 0.236 0.000 1.060 47 F CA -0.901 57.264 58.000 0.275 0.000 0.940 47 F CB 1.899 41.029 39.000 0.215 0.000 1.268 47 F HN 0.128 nan 8.300 nan 0.000 0.475 48 L N 3.082 124.510 121.223 0.343 0.000 2.322 48 L HA 0.561 4.902 4.340 0.001 0.000 0.281 48 L C -0.922 176.064 176.870 0.194 0.000 1.014 48 L CA -0.577 54.399 54.840 0.227 0.000 0.815 48 L CB 1.896 44.029 42.059 0.124 0.000 1.247 48 L HN 0.498 nan 8.230 nan 0.000 0.421 49 I N 3.331 123.988 120.570 0.146 0.000 2.428 49 I HA 0.380 4.551 4.170 0.001 0.000 0.279 49 I C 0.967 177.145 176.117 0.102 0.000 1.040 49 I CA -0.037 61.308 61.300 0.076 0.000 1.171 49 I CB 0.968 38.923 38.000 -0.074 0.000 1.312 49 I HN 0.900 nan 8.210 nan 0.000 0.470 50 G N 5.801 114.658 108.800 0.095 0.000 2.574 50 G HA2 -0.378 3.582 3.960 0.001 0.000 0.301 50 G HA3 -0.378 3.582 3.960 0.001 0.000 0.301 50 G C 0.456 175.408 174.900 0.086 0.000 1.166 50 G CA 0.701 45.854 45.100 0.088 0.000 0.971 50 G HN 0.756 nan 8.290 nan 0.000 0.542 51 D N 0.651 121.106 120.400 0.091 0.000 2.402 51 D HA 0.337 4.977 4.640 0.001 0.000 0.216 51 D C 0.879 177.254 176.300 0.124 0.000 1.128 51 D CA -0.217 53.834 54.000 0.084 0.000 0.833 51 D CB -0.185 40.654 40.800 0.065 0.000 0.971 51 D HN 0.642 nan 8.370 nan 0.000 0.503 52 I N 1.133 121.799 120.570 0.160 0.000 2.352 52 I HA 0.164 4.335 4.170 0.001 0.000 0.290 52 I C -0.286 176.004 176.117 0.288 0.000 1.036 52 I CA -0.984 60.444 61.300 0.213 0.000 1.336 52 I CB 0.727 38.874 38.000 0.244 0.000 1.407 52 I HN 0.008 nan 8.210 nan 0.000 0.497 53 W N 8.540 129.882 121.300 0.071 0.000 2.358 53 W HA 0.474 5.134 4.660 0.001 0.000 0.307 53 W C -1.149 175.431 176.519 0.101 0.000 1.203 53 W CA -0.759 56.619 57.345 0.055 0.000 1.279 53 W CB 0.608 30.051 29.460 -0.028 0.000 1.264 53 W HN 0.083 nan 8.180 nan 0.000 0.474 54 V N 6.787 126.979 119.914 0.464 0.000 2.459 54 V HA 0.738 4.858 4.120 0.001 0.000 0.295 54 V C 0.159 176.504 176.094 0.418 0.000 1.029 54 V CA -1.011 61.485 62.300 0.326 0.000 0.874 54 V CB 0.786 32.833 31.823 0.373 0.000 0.985 54 V HN 0.647 nan 8.190 nan 0.000 0.438 55 A N 6.397 129.326 122.820 0.183 0.000 2.330 55 A HA 0.938 5.258 4.320 0.001 0.000 0.327 55 A C -0.565 177.232 177.584 0.355 0.000 1.155 55 A CA -0.605 51.649 52.037 0.361 0.000 0.803 55 A CB 0.965 20.022 19.000 0.096 0.000 1.208 55 A HN 0.981 nan 8.150 nan 0.000 0.477 56 I N -0.639 120.206 120.570 0.459 0.000 2.569 56 I HA 0.821 4.992 4.170 0.001 0.000 0.296 56 I C -0.765 175.528 176.117 0.293 0.000 1.028 56 I CA -1.039 60.485 61.300 0.375 0.000 1.082 56 I CB 2.029 40.273 38.000 0.407 0.000 1.264 56 I HN 0.592 nan 8.210 nan 0.000 0.429 57 M N 4.178 123.919 119.600 0.236 0.000 2.457 57 M HA 0.406 4.886 4.480 0.001 0.000 0.300 57 M C -0.700 175.699 176.300 0.165 0.000 1.141 57 M CA -0.494 54.914 55.300 0.180 0.000 0.901 57 M CB 2.287 34.979 32.600 0.153 0.000 1.687 57 M HN 0.640 nan 8.290 nan 0.000 0.449 58 Q N 1.244 121.122 119.800 0.130 0.000 2.313 58 Q HA 0.569 4.909 4.340 0.001 0.000 0.266 58 Q C -0.306 175.757 176.000 0.104 0.000 0.989 58 Q CA 0.309 56.181 55.803 0.115 0.000 0.890 58 Q CB 0.859 29.649 28.738 0.087 0.000 1.200 58 Q HN 0.931 nan 8.270 nan 0.000 0.396 59 G N 3.003 111.867 108.800 0.107 0.000 2.450 59 G HA2 0.120 4.080 3.960 0.001 0.000 0.273 59 G HA3 0.120 4.080 3.960 0.001 0.000 0.273 59 G C -1.427 173.525 174.900 0.087 0.000 1.221 59 G CA -0.693 44.462 45.100 0.092 0.000 0.900 59 G HN 0.541 nan 8.290 nan 0.000 0.483 60 E N 1.006 121.252 120.200 0.077 0.000 2.349 60 E HA 0.536 4.886 4.350 0.001 0.000 0.265 60 E C 0.647 177.287 176.600 0.066 0.000 1.064 60 E CA -0.195 56.241 56.400 0.061 0.000 0.886 60 E CB 1.122 30.849 29.700 0.045 0.000 1.036 60 E HN 0.796 nan 8.360 nan 0.000 0.413 61 K N 1.955 122.378 120.400 0.038 0.000 2.180 61 K HA 0.243 4.563 4.320 0.001 0.000 0.251 61 K C 0.543 177.126 176.600 -0.028 0.000 1.014 61 K CA -0.386 55.900 56.287 -0.001 0.000 0.913 61 K CB -0.053 32.436 32.500 -0.018 0.000 1.008 61 K HN 0.466 nan 8.250 nan 0.000 0.490 62 L N 1.683 122.841 121.223 -0.108 0.000 2.490 62 L HA 0.143 4.484 4.340 0.001 0.000 0.274 62 L C 2.145 178.985 176.870 -0.051 0.000 1.201 62 L CA 0.083 54.877 54.840 -0.078 0.000 0.869 62 L CB 0.814 42.792 42.059 -0.135 0.000 1.123 62 L HN 0.990 nan 8.230 nan 0.000 0.484 63 A N 3.636 126.442 122.820 -0.023 0.000 1.873 63 A HA -0.098 4.223 4.320 0.001 0.000 0.218 63 A C 0.845 178.413 177.584 -0.027 0.000 1.193 63 A CA 1.371 53.397 52.037 -0.018 0.000 0.629 63 A CB -0.079 18.918 19.000 -0.006 0.000 0.826 63 A HN 0.764 nan 8.150 nan 0.000 0.447 64 E N -1.536 118.649 120.200 -0.025 0.000 2.369 64 E HA 0.460 4.811 4.350 0.001 0.000 0.270 64 E C -1.006 175.579 176.600 -0.025 0.000 0.909 64 E CA -0.793 55.591 56.400 -0.027 0.000 0.775 64 E CB 1.454 31.147 29.700 -0.011 0.000 1.270 64 E HN 0.321 nan 8.360 nan 0.000 0.445 65 R N 0.444 120.924 120.500 -0.034 0.000 2.539 65 R HA 0.340 4.681 4.340 0.001 0.000 0.275 65 R C 0.348 176.687 176.300 0.065 0.000 1.077 65 R CA 0.174 56.278 56.100 0.007 0.000 1.097 65 R CB 0.761 31.009 30.300 -0.088 0.000 1.018 65 R HN 0.620 nan 8.270 nan 0.000 0.483 66 S N 0.655 116.429 115.700 0.123 0.000 2.794 66 S HA 0.196 4.666 4.470 0.001 0.000 0.299 66 S C -0.675 174.051 174.600 0.209 0.000 1.179 66 S CA -0.805 57.477 58.200 0.137 0.000 0.838 66 S CB 0.736 63.990 63.200 0.091 0.000 1.206 66 S HN 0.669 nan 8.310 nan 0.000 0.523 67 Y N 1.469 121.806 120.300 0.062 0.000 2.468 67 Y HA 0.410 4.960 4.550 0.001 0.000 0.268 67 Y C 0.314 176.303 175.900 0.149 0.000 1.177 67 Y CA -0.748 57.404 58.100 0.087 0.000 1.265 67 Y CB -0.218 38.269 38.460 0.046 0.000 1.103 67 Y HN 0.579 nan 8.280 nan 0.000 0.522 68 N N 2.788 121.529 118.700 0.069 0.000 2.454 68 N HA 0.003 4.744 4.740 0.001 0.000 0.260 68 N C -0.620 174.841 175.510 -0.082 0.000 1.218 68 N CA 0.883 53.907 53.050 -0.043 0.000 0.904 68 N CB 0.172 38.648 38.487 -0.019 0.000 1.065 68 N HN 0.505 nan 8.380 nan 0.000 0.462 69 H N -0.537 118.397 119.070 -0.228 0.000 3.042 69 H HA 0.380 4.936 4.556 0.001 0.000 0.346 69 H C -1.481 173.705 175.328 -0.236 0.000 1.294 69 H CA -0.804 55.067 56.048 -0.295 0.000 1.141 69 H CB 0.973 30.519 29.762 -0.361 0.000 1.872 69 H HN 0.152 nan 8.280 nan 0.000 0.541 70 I N 1.653 122.137 120.570 -0.143 0.000 2.433 70 I HA 0.527 4.698 4.170 0.001 0.000 0.292 70 I C 0.118 176.227 176.117 -0.013 0.000 1.001 70 I CA -0.548 60.676 61.300 -0.127 0.000 1.119 70 I CB 1.135 39.105 38.000 -0.049 0.000 1.289 70 I HN 0.783 nan 8.210 nan 0.000 0.438 71 A N 6.679 129.423 122.820 -0.127 0.000 2.318 71 A HA 0.809 5.130 4.320 0.001 0.000 0.317 71 A C -1.138 176.313 177.584 -0.221 0.000 1.159 71 A CA -0.367 51.654 52.037 -0.028 0.000 0.799 71 A CB 0.654 19.676 19.000 0.037 0.000 1.194 71 A HN 0.444 nan 8.150 nan 0.000 0.479 72 F N 1.007 121.032 119.950 0.125 0.000 2.432 72 F HA 0.579 5.106 4.527 0.001 0.000 0.329 72 F C 0.588 176.427 175.800 0.065 0.000 1.076 72 F CA -0.535 57.521 58.000 0.093 0.000 1.018 72 F CB 1.793 40.874 39.000 0.136 0.000 1.201 72 F HN 0.504 nan 8.300 nan 0.000 0.489 73 K N 3.406 123.935 120.400 0.215 0.000 2.201 73 K HA 0.652 4.972 4.320 0.001 0.000 0.278 73 K C -1.025 175.605 176.600 0.049 0.000 1.027 73 K CA -0.245 56.106 56.287 0.106 0.000 0.909 73 K CB 0.443 32.990 32.500 0.079 0.000 1.062 73 K HN 0.605 nan 8.250 nan 0.000 0.465 74 I N -1.491 119.068 120.570 -0.018 0.000 3.145 74 I HA 0.572 4.742 4.170 0.001 0.000 0.313 74 I C -0.914 175.202 176.117 -0.002 0.000 1.122 74 I CA -1.235 60.030 61.300 -0.058 0.000 0.987 74 I CB 2.114 39.959 38.000 -0.258 0.000 1.236 74 I HN 0.525 nan 8.210 nan 0.000 0.453 75 D N 1.089 121.517 120.400 0.046 0.000 2.255 75 D HA 0.149 4.789 4.640 0.001 0.000 0.249 75 D C 0.551 176.900 176.300 0.082 0.000 1.078 75 D CA -0.052 53.980 54.000 0.054 0.000 0.896 75 D CB 1.642 42.482 40.800 0.067 0.000 1.194 75 D HN 0.739 nan 8.370 nan 0.000 0.429 76 D N 2.261 122.693 120.400 0.053 0.000 2.190 76 D HA -0.210 4.431 4.640 0.001 0.000 0.200 76 D C 1.747 178.115 176.300 0.113 0.000 0.992 76 D CA 1.593 55.634 54.000 0.068 0.000 0.854 76 D CB 0.040 40.842 40.800 0.002 0.000 0.936 76 D HN 0.442 nan 8.370 nan 0.000 0.462 77 A N -0.057 122.818 122.820 0.092 0.000 2.067 77 A HA -0.119 4.201 4.320 0.001 0.000 0.219 77 A C 1.458 179.119 177.584 0.129 0.000 1.158 77 A CA 1.437 53.529 52.037 0.091 0.000 0.661 77 A CB -0.112 18.924 19.000 0.061 0.000 0.801 77 A HN 0.156 nan 8.150 nan 0.000 0.452 78 D N -1.835 118.672 120.400 0.178 0.000 2.349 78 D HA 0.100 4.741 4.640 0.001 0.000 0.214 78 D C 1.096 177.575 176.300 0.298 0.000 1.063 78 D CA -0.175 53.957 54.000 0.221 0.000 0.847 78 D CB -0.245 40.756 40.800 0.334 0.000 0.933 78 D HN 0.464 nan 8.370 nan 0.000 0.513 79 F N 2.083 122.107 119.950 0.123 0.000 2.065 79 F HA -0.250 4.278 4.527 0.002 0.000 0.298 79 F C 1.673 177.529 175.800 0.094 0.000 1.112 79 F CA 1.654 59.719 58.000 0.107 0.000 1.212 79 F CB 0.265 39.297 39.000 0.054 0.000 0.975 79 F HN -0.165 nan 8.300 nan 0.000 0.476 80 D N -0.190 120.364 120.400 0.257 0.000 2.117 80 D HA -0.154 4.486 4.640 0.001 0.000 0.198 80 D C 2.366 178.649 176.300 -0.029 0.000 0.982 80 D CA 1.039 55.106 54.000 0.111 0.000 0.828 80 D CB -0.477 40.406 40.800 0.140 0.000 0.967 80 D HN 0.264 nan 8.370 nan 0.000 0.464 81 R N -0.477 119.997 120.500 -0.042 0.000 2.096 81 R HA -0.196 4.145 4.340 0.001 0.000 0.240 81 R C 2.308 178.438 176.300 -0.284 0.000 1.139 81 R CA 1.405 57.405 56.100 -0.167 0.000 0.952 81 R CB -0.334 29.841 30.300 -0.209 0.000 0.854 81 R HN 0.270 nan 8.270 nan 0.000 0.436 82 Y N -0.646 119.538 120.300 -0.194 0.000 2.293 82 Y HA -0.118 4.432 4.550 0.001 0.000 0.291 82 Y C 2.288 177.984 175.900 -0.340 0.000 1.137 82 Y CA 1.076 59.012 58.100 -0.273 0.000 1.202 82 Y CB -0.144 38.154 38.460 -0.270 0.000 0.990 82 Y HN 0.219 nan 8.280 nan 0.000 0.537 83 A N 0.115 122.800 122.820 -0.225 0.000 1.902 83 A HA -0.218 4.103 4.320 0.001 0.000 0.217 83 A C 2.010 179.485 177.584 -0.182 0.000 1.181 83 A CA 1.820 53.711 52.037 -0.245 0.000 0.623 83 A CB -0.586 18.260 19.000 -0.256 0.000 0.818 83 A HN 0.495 nan 8.150 nan 0.000 0.443 84 E N -0.490 119.612 120.200 -0.162 0.000 2.058 84 E HA -0.229 4.122 4.350 0.001 0.000 0.194 84 E C 2.356 178.843 176.600 -0.187 0.000 0.997 84 E CA 1.437 57.748 56.400 -0.148 0.000 0.801 84 E CB -0.169 29.449 29.700 -0.137 0.000 0.746 84 E HN 0.548 nan 8.360 nan 0.000 0.450 85 R N 0.182 120.532 120.500 -0.248 0.000 2.083 85 R HA -0.144 4.197 4.340 0.001 0.000 0.237 85 R C 2.462 178.582 176.300 -0.299 0.000 1.137 85 R CA 1.351 57.282 56.100 -0.281 0.000 0.951 85 R CB -0.473 29.614 30.300 -0.356 0.000 0.851 85 R HN 0.064 nan 8.270 nan 0.000 0.434 86 V N 0.363 120.064 119.914 -0.356 0.000 2.332 86 V HA -0.218 3.902 4.120 0.001 0.000 0.248 86 V C 2.411 178.362 176.094 -0.238 0.000 1.055 86 V CA 2.155 64.204 62.300 -0.419 0.000 1.038 86 V CB -1.095 30.422 31.823 -0.510 0.000 0.651 86 V HN 0.597 nan 8.190 nan 0.000 0.450 87 G N 0.053 108.750 108.800 -0.173 0.000 2.491 87 G HA2 -0.373 3.587 3.960 0.001 0.000 0.218 87 G HA3 -0.373 3.587 3.960 0.001 0.000 0.218 87 G C 1.810 176.650 174.900 -0.099 0.000 1.180 87 G CA 1.747 46.783 45.100 -0.107 0.000 0.774 87 G HN 0.578 nan 8.290 nan 0.000 0.562 88 K N 0.290 120.619 120.400 -0.120 0.000 2.283 88 K HA 0.294 4.615 4.320 0.001 0.000 0.202 88 K C 2.308 178.851 176.600 -0.094 0.000 1.048 88 K CA 1.274 57.501 56.287 -0.099 0.000 0.948 88 K CB -0.542 31.894 32.500 -0.108 0.000 0.742 88 K HN 0.409 nan 8.250 nan 0.000 0.458 89 L N -0.929 120.222 121.223 -0.120 0.000 2.492 89 L HA 0.191 4.532 4.340 0.001 0.000 0.223 89 L C 1.676 178.511 176.870 -0.058 0.000 1.132 89 L CA 0.607 55.387 54.840 -0.100 0.000 0.850 89 L CB 0.114 42.087 42.059 -0.144 0.000 0.966 89 L HN 0.584 nan 8.230 nan 0.000 0.454 90 G N 0.706 109.475 108.800 -0.052 0.000 2.160 90 G HA2 -0.265 3.696 3.960 0.001 0.000 0.244 90 G HA3 -0.265 3.696 3.960 0.001 0.000 0.244 90 G C 0.090 174.999 174.900 0.016 0.000 1.022 90 G CA -0.221 44.870 45.100 -0.016 0.000 0.741 90 G HN 0.209 nan 8.290 nan 0.000 0.508 91 L N 0.562 121.794 121.223 0.014 0.000 2.350 91 L HA 0.371 4.711 4.340 0.001 0.000 0.275 91 L C 0.334 177.297 176.870 0.154 0.000 1.099 91 L CA -1.037 53.864 54.840 0.101 0.000 0.808 91 L CB 0.559 42.683 42.059 0.109 0.000 1.149 91 L HN 0.018 nan 8.230 nan 0.000 0.442 92 D N 3.696 124.233 120.400 0.228 0.000 2.399 92 D HA 0.325 4.966 4.640 0.001 0.000 0.241 92 D C -0.017 176.519 176.300 0.393 0.000 1.133 92 D CA 0.457 54.617 54.000 0.266 0.000 0.890 92 D CB 1.018 41.956 40.800 0.231 0.000 1.201 92 D HN 0.372 nan 8.370 nan 0.000 0.432 93 M N -0.470 119.316 119.600 0.311 0.000 2.575 93 M HA 0.526 5.007 4.480 0.001 0.000 0.284 93 M C -0.538 175.925 176.300 0.271 0.000 1.253 93 M CA -1.147 54.331 55.300 0.296 0.000 0.861 93 M CB 2.516 35.244 32.600 0.213 0.000 1.733 93 M HN -0.117 nan 8.290 nan 0.000 0.462 94 R N 0.812 121.458 120.500 0.245 0.000 2.582 94 R HA 0.523 4.864 4.340 0.001 0.000 0.271 94 R C -2.540 173.871 176.300 0.184 0.000 1.078 94 R CA -1.357 54.863 56.100 0.200 0.000 1.127 94 R CB -0.016 30.370 30.300 0.144 0.000 1.038 94 R HN 0.460 nan 8.270 nan 0.000 0.500 95 P HA 0.149 nan 4.420 nan 0.000 0.275 95 P C -2.302 175.099 177.300 0.169 0.000 1.227 95 P CA -1.193 61.988 63.100 0.135 0.000 0.781 95 P CB -0.075 31.684 31.700 0.098 0.000 0.906 96 P HA 0.238 nan 4.420 nan 0.000 0.271 96 P C -0.207 177.195 177.300 0.169 0.000 1.226 96 P CA -0.152 63.091 63.100 0.238 0.000 0.765 96 P CB 0.684 32.553 31.700 0.282 0.000 0.835 97 R N 2.911 123.511 120.500 0.168 0.000 2.594 97 R HA 0.514 4.855 4.340 0.001 0.000 0.272 97 R C -0.817 175.523 176.300 0.067 0.000 1.074 97 R CA -0.112 56.053 56.100 0.108 0.000 1.105 97 R CB -1.125 29.244 30.300 0.115 0.000 1.008 97 R HN 0.468 nan 8.270 nan 0.000 0.472 105 R N -0.555 119.955 120.500 0.017 0.000 2.836 105 R HA 0.907 5.248 4.340 0.001 0.000 0.269 105 R C -0.916 175.566 176.300 0.304 0.000 1.010 105 R CA -0.990 55.163 56.100 0.089 0.000 0.930 105 R CB 1.963 32.135 30.300 -0.213 0.000 1.218 105 R HN 0.454 nan 8.270 nan 0.000 0.473 106 S N 0.401 116.330 115.700 0.382 0.000 2.569 106 S HA 0.556 5.027 4.470 0.001 0.000 0.280 106 S C -0.704 174.060 174.600 0.273 0.000 1.111 106 S CA -0.789 57.566 58.200 0.257 0.000 0.887 106 S CB 1.541 64.673 63.200 -0.113 0.000 1.095 106 S HN 0.470 nan 8.310 nan 0.000 0.476 107 I N 2.375 122.946 120.570 0.000 0.000 2.378 107 I HA 0.425 4.595 4.170 0.001 0.000 0.291 107 I C -1.447 174.599 176.117 -0.118 0.000 0.992 107 I CA -0.511 60.771 61.300 -0.031 0.000 1.154 107 I CB 0.964 38.861 38.000 -0.171 0.000 1.315 107 I HN 0.551 nan 8.210 nan 0.000 0.448 108 Y N 6.689 127.033 120.300 0.073 0.000 2.364 108 Y HA 0.643 5.193 4.550 0.001 0.000 0.340 108 Y C -0.233 175.658 175.900 -0.016 0.000 0.975 108 Y CA -0.845 57.215 58.100 -0.068 0.000 1.089 108 Y CB 1.513 39.856 38.460 -0.196 0.000 1.192 108 Y HN 0.456 nan 8.280 nan 0.000 0.454 109 F N -0.074 119.822 119.950 -0.089 0.000 2.664 109 F HA 0.811 5.338 4.527 0.001 0.000 0.317 109 F C -2.223 173.441 175.800 -0.226 0.000 1.108 109 F CA -2.023 55.914 58.000 -0.104 0.000 0.957 109 F CB 1.366 40.364 39.000 -0.003 0.000 1.365 109 F HN 0.263 nan 8.300 nan 0.000 0.475 110 Y N 0.958 121.414 120.300 0.261 0.000 2.468 110 Y HA 0.383 4.934 4.550 0.001 0.000 0.342 110 Y C 0.105 176.203 175.900 0.330 0.000 1.021 110 Y CA -0.816 57.384 58.100 0.166 0.000 1.079 110 Y CB 1.239 39.767 38.460 0.113 0.000 1.226 110 Y HN 0.762 nan 8.280 nan 0.000 0.460 111 D N -0.518 120.165 120.400 0.472 0.000 2.342 111 D HA 0.002 4.643 4.640 0.001 0.000 0.284 111 D C 0.041 176.507 176.300 0.276 0.000 1.198 111 D CA 0.040 54.279 54.000 0.397 0.000 1.061 111 D CB 0.273 41.328 40.800 0.424 0.000 1.130 111 D HN 0.443 nan 8.370 nan 0.000 0.541 112 D N -1.391 119.133 120.400 0.206 0.000 2.339 112 D HA 0.078 4.719 4.640 0.001 0.000 0.217 112 D C -0.257 176.094 176.300 0.085 0.000 1.050 112 D CA 0.306 54.384 54.000 0.129 0.000 0.856 112 D CB 0.119 40.981 40.800 0.104 0.000 0.922 112 D HN 0.330 nan 8.370 nan 0.000 0.518 113 D N 0.500 120.944 120.400 0.074 0.000 2.740 113 D HA 0.052 4.692 4.640 0.001 0.000 0.301 113 D C -0.000 176.150 176.300 -0.249 0.000 1.408 113 D CA -0.319 53.645 54.000 -0.060 0.000 0.808 113 D CB 0.545 41.342 40.800 -0.005 0.000 1.128 113 D HN -0.108 nan 8.370 nan 0.000 0.465 114 N N 0.673 119.315 118.700 -0.096 0.000 2.778 114 N HA -0.186 4.555 4.740 0.001 0.000 0.249 114 N C -0.414 175.074 175.510 -0.037 0.000 1.069 114 N CA 0.880 53.888 53.050 -0.070 0.000 0.831 114 N CB -1.899 36.523 38.487 -0.109 0.000 1.142 114 N HN 0.580 nan 8.380 nan 0.000 0.573 115 H N 0.166 119.288 119.070 0.085 0.000 2.722 115 H HA 0.308 4.864 4.556 0.001 0.000 0.328 115 H C 1.001 176.214 175.328 -0.191 0.000 1.067 115 H CA -0.039 55.945 56.048 -0.106 0.000 1.447 115 H CB 0.784 30.375 29.762 -0.286 0.000 1.469 115 H HN 0.143 nan 8.280 nan 0.000 0.544 116 M N 4.159 123.624 119.600 -0.225 0.000 2.233 116 M HA 0.346 4.826 4.480 0.001 0.000 0.355 116 M C -1.516 174.342 176.300 -0.737 0.000 1.191 116 M CA -0.292 54.730 55.300 -0.464 0.000 1.101 116 M CB 0.447 32.828 32.600 -0.365 0.000 1.592 116 M HN 0.478 nan 8.290 nan 0.000 0.461 117 F N 1.880 121.483 119.950 -0.577 0.000 2.598 117 F HA 0.543 5.070 4.527 0.001 0.000 0.327 117 F C -0.239 175.283 175.800 -0.463 0.000 1.057 117 F CA -0.608 57.101 58.000 -0.485 0.000 0.957 117 F CB 1.811 40.386 39.000 -0.709 0.000 1.278 117 F HN 0.495 nan 8.300 nan 0.000 0.484 118 E N 1.832 122.053 120.200 0.036 0.000 2.292 118 E HA 0.572 4.923 4.350 0.001 0.000 0.272 118 E C -2.021 174.647 176.600 0.114 0.000 0.881 118 E CA -0.644 55.661 56.400 -0.159 0.000 0.754 118 E CB 1.804 31.284 29.700 -0.366 0.000 1.201 118 E HN 0.605 nan 8.360 nan 0.000 0.425 119 L N 3.942 125.194 121.223 0.047 0.000 2.305 119 L HA 0.449 4.789 4.340 0.001 0.000 0.284 119 L C -0.665 176.238 176.870 0.055 0.000 1.013 119 L CA -0.887 53.993 54.840 0.068 0.000 0.819 119 L CB 1.229 43.244 42.059 -0.073 0.000 1.227 119 L HN 0.536 nan 8.230 nan 0.000 0.417 120 H N 0.963 120.024 119.070 -0.014 0.000 2.529 120 H HA 0.279 4.836 4.556 0.001 0.000 0.348 120 H C 0.598 175.953 175.328 0.044 0.000 1.079 120 H CA -0.490 55.562 56.048 0.007 0.000 1.198 120 H CB 1.957 31.715 29.762 -0.007 0.000 1.521 120 H HN 0.603 nan 8.280 nan 0.000 0.514 121 T N 0.629 114.971 114.554 -0.354 0.000 3.081 121 T HA 0.292 4.643 4.350 0.001 0.000 0.250 121 T C 0.975 175.445 174.700 -0.383 0.000 1.100 121 T CA 0.252 62.201 62.100 -0.251 0.000 1.038 121 T CB -0.020 68.807 68.868 -0.068 0.000 0.962 121 T HN 0.528 nan 8.240 nan 0.000 0.516 122 G N 0.967 109.250 108.800 -0.862 0.000 2.613 122 G HA2 0.597 4.557 3.960 0.001 0.000 0.303 122 G HA3 0.597 4.557 3.960 0.001 0.000 0.303 122 G C -0.488 174.318 174.900 -0.157 0.000 1.312 122 G CA -0.299 44.545 45.100 -0.426 0.000 1.036 122 G HN 0.535 nan 8.290 nan 0.000 0.513 123 T N -2.465 112.106 114.554 0.028 0.000 2.907 123 T HA 0.409 4.760 4.350 0.001 0.000 0.290 123 T C 1.133 175.899 174.700 0.111 0.000 1.066 123 T CA -0.563 61.583 62.100 0.076 0.000 1.012 123 T CB 1.539 70.427 68.868 0.034 0.000 1.184 123 T HN 0.423 nan 8.240 nan 0.000 0.522 124 L N 1.220 122.493 121.223 0.083 0.000 2.017 124 L HA 0.025 4.366 4.340 0.001 0.000 0.208 124 L C 2.533 179.432 176.870 0.049 0.000 1.073 124 L CA 2.320 57.197 54.840 0.062 0.000 0.745 124 L CB -1.517 40.565 42.059 0.038 0.000 0.894 124 L HN 0.960 nan 8.230 nan 0.000 0.432 125 T N -0.576 114.001 114.554 0.038 0.000 2.720 125 T HA -0.206 4.144 4.350 0.001 0.000 0.268 125 T C 1.719 176.439 174.700 0.033 0.000 1.037 125 T CA 1.839 63.957 62.100 0.029 0.000 1.144 125 T CB -0.234 68.647 68.868 0.022 0.000 0.864 125 T HN 0.466 nan 8.240 nan 0.000 0.444 126 E N 0.411 120.635 120.200 0.040 0.000 2.047 126 E HA -0.111 4.239 4.350 0.001 0.000 0.191 126 E C 2.443 179.074 176.600 0.052 0.000 0.987 126 E CA 0.843 57.268 56.400 0.041 0.000 0.799 126 E CB -0.088 29.636 29.700 0.041 0.000 0.752 126 E HN 0.158 nan 8.360 nan 0.000 0.449 127 R N 0.945 121.488 120.500 0.073 0.000 2.103 127 R HA -0.139 4.202 4.340 0.001 0.000 0.242 127 R C 2.049 178.377 176.300 0.047 0.000 1.142 127 R CA 1.335 57.478 56.100 0.072 0.000 0.960 127 R CB -0.382 29.968 30.300 0.084 0.000 0.858 127 R HN 0.154 nan 8.270 nan 0.000 0.439 128 L N -0.563 120.683 121.223 0.038 0.000 2.217 128 L HA 0.056 4.396 4.340 0.001 0.000 0.211 128 L C 2.384 179.268 176.870 0.023 0.000 1.107 128 L CA 0.959 55.815 54.840 0.027 0.000 0.783 128 L CB -0.441 41.631 42.059 0.022 0.000 0.919 128 L HN 0.286 nan 8.230 nan 0.000 0.442 129 A N 0.459 123.294 122.820 0.024 0.000 2.016 129 A HA 0.063 4.384 4.320 0.001 0.000 0.217 129 A C 1.906 179.502 177.584 0.020 0.000 1.162 129 A CA 1.006 53.054 52.037 0.020 0.000 0.662 129 A CB -0.566 18.446 19.000 0.019 0.000 0.812 129 A HN 0.335 nan 8.150 nan 0.000 0.450 130 R N 0.000 120.515 120.500 0.026 0.000 2.786 130 R HA 0.000 4.341 4.340 0.001 0.000 0.208 130 R CA 0.000 56.115 56.100 0.026 0.000 0.921 130 R CB 0.000 30.320 30.300 0.034 0.000 0.687 130 R HN 0.000 nan 8.270 nan 0.000 0.535