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 2gbv_1_E DATA FIRST_RESID 1 DATA SEQUENCE ATKAVAVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGATSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH AIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLAAGVIG DATA SEQUENCE IAQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.616 177.584 0.053 0.000 1.274 1 A CA 0.000 52.066 52.037 0.049 0.000 0.836 1 A CB 0.000 19.030 19.000 0.049 0.000 0.831 2 T N 2.194 116.788 114.554 0.066 0.000 2.893 2 T HA 0.685 5.035 4.350 0.000 0.000 0.291 2 T C -0.484 174.273 174.700 0.097 0.000 1.028 2 T CA -0.528 61.611 62.100 0.065 0.000 0.995 2 T CB 1.643 70.540 68.868 0.048 0.000 1.051 2 T HN 0.626 nan 8.240 nan 0.000 0.470 3 K N 0.698 121.152 120.400 0.090 0.000 2.435 3 K HA 0.873 5.193 4.320 0.000 0.000 0.251 3 K C -0.996 175.654 176.600 0.084 0.000 0.954 3 K CA -0.937 55.423 56.287 0.122 0.000 0.820 3 K CB 2.534 35.109 32.500 0.124 0.000 1.292 3 K HN 0.706 nan 8.250 nan 0.000 0.436 4 A N 0.825 123.715 122.820 0.117 0.000 2.593 4 A HA 0.833 5.153 4.320 0.000 0.000 0.290 4 A C -1.762 175.920 177.584 0.164 0.000 1.126 4 A CA -0.715 51.363 52.037 0.068 0.000 0.695 4 A CB 2.037 20.986 19.000 -0.085 0.000 1.290 4 A HN 0.399 nan 8.150 nan 0.000 0.414 5 V N -0.861 119.125 119.914 0.120 0.000 3.048 5 V HA 0.804 4.924 4.120 0.000 0.000 0.303 5 V C -1.112 175.052 176.094 0.116 0.000 1.214 5 V CA 0.274 62.651 62.300 0.129 0.000 0.984 5 V CB 1.947 33.777 31.823 0.011 0.000 1.054 5 V HN 2.258 nan 8.190 nan 0.000 0.430 6 A N 4.949 127.860 122.820 0.152 0.000 2.359 6 A HA 0.829 5.149 4.320 0.000 0.000 0.303 6 A C -1.292 176.318 177.584 0.043 0.000 1.066 6 A CA -0.500 51.597 52.037 0.100 0.000 0.730 6 A CB 1.908 21.014 19.000 0.177 0.000 1.211 6 A HN 1.116 nan 8.150 nan 0.000 0.439 7 V N 4.096 124.019 119.914 0.015 0.000 2.333 7 V HA 0.282 4.402 4.120 0.000 0.000 0.274 7 V C -0.118 175.977 176.094 0.002 0.000 1.028 7 V CA -0.177 62.124 62.300 0.000 0.000 0.851 7 V CB 0.854 32.672 31.823 -0.008 0.000 1.000 7 V HN 0.738 nan 8.190 nan 0.000 0.456 8 L N 6.236 127.462 121.223 0.005 0.000 2.281 8 L HA 0.555 4.895 4.340 0.000 0.000 0.285 8 L C 0.159 177.023 176.870 -0.011 0.000 1.074 8 L CA -0.056 54.785 54.840 0.003 0.000 0.817 8 L CB 0.561 42.634 42.059 0.023 0.000 1.168 8 L HN 0.577 nan 8.230 nan 0.000 0.434 9 K N 1.843 122.233 120.400 -0.018 0.000 2.508 9 K HA 0.806 5.126 4.320 0.000 0.000 0.260 9 K C -0.359 176.225 176.600 -0.027 0.000 0.949 9 K CA -0.763 55.511 56.287 -0.021 0.000 0.834 9 K CB 2.713 35.203 32.500 -0.018 0.000 1.365 9 K HN 0.689 nan 8.250 nan 0.000 0.437 10 G N -0.177 108.607 108.800 -0.026 0.000 2.870 10 G HA2 0.158 4.118 3.960 0.000 0.000 0.299 10 G HA3 0.158 4.118 3.960 0.000 0.000 0.299 10 G C -0.584 174.303 174.900 -0.021 0.000 1.324 10 G CA -0.426 44.657 45.100 -0.028 0.000 0.808 10 G HN 0.500 nan 8.290 nan 0.000 0.535 11 D N -0.272 120.117 120.400 -0.018 0.000 2.317 11 D HA 0.115 4.755 4.640 0.000 0.000 0.211 11 D C 1.491 177.785 176.300 -0.010 0.000 0.966 11 D CA 1.131 55.123 54.000 -0.013 0.000 0.876 11 D CB 0.327 41.121 40.800 -0.010 0.000 0.927 11 D HN 0.415 nan 8.370 nan 0.000 0.519 12 G N 0.732 109.525 108.800 -0.012 0.000 2.857 12 G HA2 0.330 4.290 3.960 0.000 0.000 0.217 12 G HA3 0.330 4.290 3.960 0.000 0.000 0.217 12 G C -1.694 173.198 174.900 -0.013 0.000 1.357 12 G CA -0.568 44.527 45.100 -0.010 0.000 1.033 12 G HN -0.097 nan 8.290 nan 0.000 0.571 13 P HA 0.123 nan 4.420 nan 0.000 0.245 13 P C 0.263 177.548 177.300 -0.026 0.000 1.206 13 P CA -0.018 63.072 63.100 -0.017 0.000 0.781 13 P CB 0.228 31.920 31.700 -0.013 0.000 0.994 14 V N 2.848 122.742 119.914 -0.033 0.000 2.521 14 V HA 0.098 4.218 4.120 0.000 0.000 0.286 14 V C 0.582 176.653 176.094 -0.038 0.000 1.034 14 V CA 0.408 62.679 62.300 -0.048 0.000 1.045 14 V CB -0.081 31.703 31.823 -0.065 0.000 0.974 14 V HN 0.321 nan 8.190 nan 0.000 0.480 15 Q N 4.026 123.803 119.800 -0.037 0.000 2.435 15 Q HA 0.848 5.188 4.340 0.000 0.000 0.282 15 Q C -0.585 175.399 176.000 -0.027 0.000 1.020 15 Q CA -0.882 54.905 55.803 -0.027 0.000 0.820 15 Q CB 2.740 31.465 28.738 -0.022 0.000 1.436 15 Q HN 0.768 nan 8.270 nan 0.000 0.395 16 G N 0.753 109.542 108.800 -0.019 0.000 2.576 16 G HA2 0.579 4.539 3.960 0.000 0.000 0.290 16 G HA3 0.579 4.539 3.960 0.000 0.000 0.290 16 G C -1.736 173.152 174.900 -0.020 0.000 1.442 16 G CA -0.870 44.217 45.100 -0.021 0.000 0.792 16 G HN 0.565 nan 8.290 nan 0.000 0.491 17 I N 1.011 121.557 120.570 -0.040 0.000 2.447 17 I HA 0.418 4.588 4.170 0.000 0.000 0.287 17 I C -0.860 175.187 176.117 -0.115 0.000 1.023 17 I CA -0.821 60.442 61.300 -0.062 0.000 1.083 17 I CB 1.985 39.943 38.000 -0.070 0.000 1.245 17 I HN 0.136 nan 8.210 nan 0.000 0.434 18 I N 5.634 126.132 120.570 -0.121 0.000 2.406 18 I HA 0.366 4.536 4.170 0.000 0.000 0.290 18 I C -0.389 175.485 176.117 -0.405 0.000 0.999 18 I CA -0.613 60.536 61.300 -0.252 0.000 1.124 18 I CB 1.531 39.467 38.000 -0.107 0.000 1.289 18 I HN 0.539 nan 8.210 nan 0.000 0.441 19 N N 5.898 124.122 118.700 -0.794 0.000 2.487 19 N HA 0.576 5.316 4.740 0.000 0.000 0.292 19 N C -1.145 173.774 175.510 -0.984 0.000 1.108 19 N CA -0.245 52.235 53.050 -0.950 0.000 0.956 19 N CB 2.061 39.511 38.487 -1.729 0.000 1.176 19 N HN 0.228 nan 8.380 nan 0.000 0.484 20 F N 0.122 119.865 119.950 -0.345 0.000 2.532 20 F HA 0.385 4.912 4.527 -0.000 0.000 0.321 20 F C 0.455 176.337 175.800 0.136 0.000 1.089 20 F CA -0.716 57.266 58.000 -0.030 0.000 0.926 20 F CB 2.061 41.057 39.000 -0.006 0.000 1.168 20 F HN 0.307 nan 8.300 nan 0.000 0.459 21 E N 2.265 122.751 120.200 0.476 0.000 2.304 21 E HA 0.252 4.602 4.350 0.000 0.000 0.277 21 E C -1.824 174.929 176.600 0.256 0.000 0.898 21 E CA -0.657 55.967 56.400 0.374 0.000 0.764 21 E CB 2.018 31.990 29.700 0.453 0.000 1.216 21 E HN 0.745 nan 8.360 nan 0.000 0.419 22 Q N 4.582 124.489 119.800 0.179 0.000 2.490 22 Q HA 0.255 4.595 4.340 0.000 0.000 0.255 22 Q C 0.017 176.072 176.000 0.092 0.000 0.997 22 Q CA -0.301 55.579 55.803 0.129 0.000 0.709 22 Q CB 1.024 29.832 28.738 0.116 0.000 1.255 22 Q HN 0.538 nan 8.270 nan 0.000 0.486 23 K N 1.451 121.896 120.400 0.076 0.000 2.103 23 K HA -0.095 4.225 4.320 0.000 0.000 0.207 23 K C -0.185 176.442 176.600 0.045 0.000 1.048 23 K CA 1.239 57.559 56.287 0.054 0.000 0.930 23 K CB 0.294 32.816 32.500 0.037 0.000 0.716 23 K HN 0.540 nan 8.250 nan 0.000 0.444 24 E N -0.992 119.235 120.200 0.045 0.000 2.317 24 E HA 0.078 4.428 4.350 0.000 0.000 0.270 24 E C 0.398 177.022 176.600 0.041 0.000 0.885 24 E CA -0.276 56.147 56.400 0.037 0.000 0.760 24 E CB 1.997 31.715 29.700 0.030 0.000 1.227 24 E HN 0.016 nan 8.360 nan 0.000 0.434 25 S N 2.300 118.021 115.700 0.034 0.000 2.359 25 S HA -0.253 4.217 4.470 0.000 0.000 0.223 25 S C 1.201 175.824 174.600 0.038 0.000 1.039 25 S CA 1.947 60.168 58.200 0.034 0.000 1.042 25 S CB -0.395 62.820 63.200 0.025 0.000 0.915 25 S HN 0.676 nan 8.310 nan 0.000 0.439 26 N N 2.187 120.907 118.700 0.035 0.000 2.279 26 N HA 0.333 5.073 4.740 0.000 0.000 0.226 26 N C 0.306 175.841 175.510 0.041 0.000 1.126 26 N CA 0.196 53.269 53.050 0.038 0.000 0.846 26 N CB -0.219 38.286 38.487 0.030 0.000 1.050 26 N HN 0.520 nan 8.380 nan 0.000 0.502 27 G N 0.423 109.250 108.800 0.045 0.000 2.557 27 G HA2 0.535 4.495 3.960 0.000 0.000 0.302 27 G HA3 0.535 4.495 3.960 0.000 0.000 0.302 27 G C -2.706 172.230 174.900 0.060 0.000 1.311 27 G CA -1.506 43.622 45.100 0.046 0.000 1.030 27 G HN 0.092 nan 8.290 nan 0.000 0.509 28 P HA 0.254 nan 4.420 nan 0.000 0.272 28 P C -0.626 176.734 177.300 0.100 0.000 1.230 28 P CA -0.235 62.910 63.100 0.075 0.000 0.788 28 P CB 1.380 33.115 31.700 0.060 0.000 0.949 29 V N 2.554 122.547 119.914 0.130 0.000 2.398 29 V HA 0.262 4.382 4.120 0.000 0.000 0.286 29 V C 0.690 176.900 176.094 0.194 0.000 1.026 29 V CA -0.640 61.771 62.300 0.185 0.000 0.868 29 V CB 1.135 33.100 31.823 0.237 0.000 0.982 29 V HN 0.506 nan 8.190 nan 0.000 0.443 30 K N 4.039 124.570 120.400 0.219 0.000 2.258 30 K HA 0.573 4.893 4.320 0.000 0.000 0.284 30 K C -1.250 175.569 176.600 0.364 0.000 1.051 30 K CA -0.297 56.132 56.287 0.236 0.000 0.923 30 K CB 1.246 33.835 32.500 0.148 0.000 1.046 30 K HN 0.514 nan 8.250 nan 0.000 0.474 31 V N 5.949 126.017 119.914 0.258 0.000 2.444 31 V HA 0.541 4.661 4.120 0.000 0.000 0.294 31 V C -1.047 175.164 176.094 0.195 0.000 1.022 31 V CA -0.677 61.643 62.300 0.034 0.000 0.850 31 V CB 0.529 32.295 31.823 -0.096 0.000 0.992 31 V HN 0.958 nan 8.190 nan 0.000 0.426 32 W N 3.589 124.769 121.300 -0.200 0.000 3.248 32 W HA 0.917 5.577 4.660 -0.000 0.000 0.311 32 W C -0.162 176.286 176.519 -0.118 0.000 1.258 32 W CA -0.004 57.264 57.345 -0.128 0.000 1.191 32 W CB 1.192 30.602 29.460 -0.083 0.000 1.389 32 W HN 1.013 nan 8.180 nan 0.000 0.561 33 G N 0.515 109.285 108.800 -0.051 0.000 2.441 33 G HA2 0.446 4.406 3.960 0.000 0.000 0.222 33 G HA3 0.446 4.406 3.960 0.000 0.000 0.222 33 G C -1.505 173.364 174.900 -0.052 0.000 1.254 33 G CA -0.163 44.861 45.100 -0.127 0.000 0.959 33 G HN 1.161 nan 8.290 nan 0.000 0.474 34 S N -1.125 114.533 115.700 -0.070 0.000 2.556 34 S HA 0.780 5.250 4.470 0.000 0.000 0.271 34 S C -1.431 173.130 174.600 -0.064 0.000 1.135 34 S CA -0.629 57.535 58.200 -0.060 0.000 0.858 34 S CB 1.214 64.395 63.200 -0.032 0.000 1.114 34 S HN 0.811 nan 8.310 nan 0.000 0.468 35 I N 3.619 124.144 120.570 -0.075 0.000 2.533 35 I HA 0.488 4.658 4.170 0.000 0.000 0.290 35 I C -0.426 175.649 176.117 -0.070 0.000 1.056 35 I CA -0.788 60.470 61.300 -0.070 0.000 1.057 35 I CB 2.190 40.137 38.000 -0.088 0.000 1.240 35 I HN 0.629 nan 8.210 nan 0.000 0.423 36 K N 2.868 123.233 120.400 -0.058 0.000 2.352 36 K HA 0.852 5.172 4.320 0.000 0.000 0.240 36 K C 0.585 177.151 176.600 -0.058 0.000 1.017 36 K CA -0.478 55.778 56.287 -0.052 0.000 0.851 36 K CB 1.915 34.394 32.500 -0.034 0.000 1.261 36 K HN 0.739 nan 8.250 nan 0.000 0.451 37 G N 0.093 108.865 108.800 -0.047 0.000 2.159 37 G HA2 -0.226 3.734 3.960 0.000 0.000 0.256 37 G HA3 -0.226 3.734 3.960 0.000 0.000 0.256 37 G C -0.219 174.645 174.900 -0.059 0.000 0.977 37 G CA 0.244 45.319 45.100 -0.042 0.000 0.652 37 G HN 0.364 nan 8.290 nan 0.000 0.531 38 L N 1.558 122.726 121.223 -0.092 0.000 2.399 38 L HA 0.540 4.880 4.340 0.000 0.000 0.266 38 L C 1.560 178.425 176.870 -0.008 0.000 1.114 38 L CA -0.220 54.531 54.840 -0.148 0.000 0.804 38 L CB 0.941 42.806 42.059 -0.324 0.000 1.146 38 L HN 0.345 nan 8.230 nan 0.000 0.451 39 T N -1.324 113.288 114.554 0.096 0.000 2.926 39 T HA 0.143 4.493 4.350 0.000 0.000 0.307 39 T C 0.032 174.876 174.700 0.239 0.000 1.059 39 T CA -0.927 61.272 62.100 0.165 0.000 1.122 39 T CB 0.555 69.531 68.868 0.180 0.000 0.972 39 T HN 0.679 nan 8.240 nan 0.000 0.545 40 E N 1.566 121.841 120.200 0.124 0.000 2.415 40 E HA 0.439 4.789 4.350 0.000 0.000 0.262 40 E C 0.760 177.413 176.600 0.089 0.000 1.038 40 E CA -0.479 55.979 56.400 0.098 0.000 0.921 40 E CB -0.212 29.517 29.700 0.048 0.000 0.950 40 E HN 1.257 nan 8.360 nan 0.000 0.438 41 G N 1.507 110.349 108.800 0.069 0.000 2.447 41 G HA2 -0.144 3.816 3.960 0.000 0.000 0.220 41 G HA3 -0.144 3.816 3.960 0.000 0.000 0.220 41 G C -0.730 174.159 174.900 -0.019 0.000 1.261 41 G CA -0.461 44.640 45.100 0.001 0.000 1.000 41 G HN 0.543 nan 8.290 nan 0.000 0.515 42 L N 1.394 122.544 121.223 -0.122 0.000 2.326 42 L HA 0.528 4.868 4.340 0.000 0.000 0.278 42 L C 0.009 176.704 176.870 -0.291 0.000 1.092 42 L CA -0.534 54.245 54.840 -0.102 0.000 0.810 42 L CB 1.094 43.118 42.059 -0.057 0.000 1.153 42 L HN 0.565 nan 8.230 nan 0.000 0.439 43 H N 1.627 120.716 119.070 0.033 0.000 2.689 43 H HA 0.212 4.768 4.556 0.000 0.000 0.346 43 H C 0.092 175.477 175.328 0.095 0.000 1.037 43 H CA -0.574 55.520 56.048 0.076 0.000 1.234 43 H CB 2.188 31.990 29.762 0.067 0.000 1.572 43 H HN 0.795 nan 8.280 nan 0.000 0.524 44 G N 1.767 110.703 108.800 0.227 0.000 2.414 44 G HA2 0.145 4.105 3.960 0.000 0.000 0.236 44 G HA3 0.145 4.105 3.960 0.000 0.000 0.236 44 G C -0.908 174.033 174.900 0.068 0.000 1.293 44 G CA 0.180 45.337 45.100 0.094 0.000 0.869 44 G HN 0.404 nan 8.290 nan 0.000 0.556 45 F N 2.575 122.185 119.950 -0.567 0.000 2.828 45 F HA 0.462 4.989 4.527 -0.000 0.000 0.355 45 F C -0.547 174.983 175.800 -0.450 0.000 1.200 45 F CA -0.943 56.872 58.000 -0.309 0.000 1.062 45 F CB 1.132 40.064 39.000 -0.114 0.000 1.351 45 F HN 0.620 nan 8.300 nan 0.000 0.504 46 H N 2.746 121.792 119.070 -0.041 0.000 2.895 46 H HA 0.651 5.207 4.556 0.000 0.000 0.373 46 H C -1.141 174.168 175.328 -0.031 0.000 1.174 46 H CA -1.324 54.663 56.048 -0.102 0.000 1.144 46 H CB 2.032 31.617 29.762 -0.296 0.000 1.793 46 H HN 0.205 nan 8.280 nan 0.000 0.551 47 V N 3.086 123.058 119.914 0.096 0.000 2.432 47 V HA 0.097 4.217 4.120 0.000 0.000 0.271 47 V C 0.254 176.455 176.094 0.178 0.000 1.046 47 V CA -0.277 62.091 62.300 0.113 0.000 0.945 47 V CB 0.043 31.904 31.823 0.062 0.000 0.992 47 V HN 0.737 nan 8.190 nan 0.000 0.471 48 H N 2.720 121.825 119.070 0.058 0.000 2.496 48 H HA 0.236 4.792 4.556 0.000 0.000 0.342 48 H C 0.846 176.137 175.328 -0.062 0.000 1.170 48 H CA -0.483 55.608 56.048 0.072 0.000 1.274 48 H CB 2.242 32.064 29.762 0.100 0.000 1.538 48 H HN 0.740 nan 8.280 nan 0.000 0.542 49 E N 1.791 121.954 120.200 -0.062 0.000 2.058 49 E HA -0.123 4.227 4.350 0.000 0.000 0.194 49 E C -0.441 175.870 176.600 -0.483 0.000 0.997 49 E CA 1.143 57.327 56.400 -0.361 0.000 0.801 49 E CB 0.245 29.485 29.700 -0.767 0.000 0.746 49 E HN 0.242 nan 8.360 nan 0.000 0.450 50 F N -0.754 119.220 119.950 0.040 0.000 2.443 50 F HA 0.399 4.926 4.527 -0.000 0.000 0.335 50 F C 1.043 176.828 175.800 -0.025 0.000 1.104 50 F CA -0.742 57.256 58.000 -0.004 0.000 1.013 50 F CB 1.716 40.725 39.000 0.015 0.000 1.136 50 F HN -0.133 nan 8.300 nan 0.000 0.470 51 G N 1.037 109.920 108.800 0.139 0.000 3.452 51 G HA2 0.020 3.980 3.960 0.000 0.000 0.258 51 G HA3 0.020 3.980 3.960 0.000 0.000 0.258 51 G C -0.560 174.371 174.900 0.051 0.000 1.305 51 G CA -0.092 45.036 45.100 0.047 0.000 1.514 51 G HN 0.493 nan 8.290 nan 0.000 0.593 52 D N 0.186 120.638 120.400 0.087 0.000 2.392 52 D HA 0.113 4.753 4.640 0.000 0.000 0.228 52 D C 0.180 176.494 176.300 0.024 0.000 1.074 52 D CA -0.508 53.515 54.000 0.039 0.000 0.838 52 D CB 0.564 41.375 40.800 0.019 0.000 1.067 52 D HN 0.157 nan 8.370 nan 0.000 0.511 53 N N 2.460 121.161 118.700 0.002 0.000 2.275 53 N HA -0.044 4.696 4.740 0.000 0.000 0.236 53 N C 1.067 176.569 175.510 -0.012 0.000 1.154 53 N CA 0.075 53.120 53.050 -0.008 0.000 0.866 53 N CB 0.589 39.068 38.487 -0.014 0.000 1.093 53 N HN 0.441 nan 8.380 nan 0.000 0.515 54 T N -2.211 112.336 114.554 -0.013 0.000 2.788 54 T HA -0.040 4.310 4.350 0.000 0.000 0.268 54 T C 1.295 175.986 174.700 -0.015 0.000 1.044 54 T CA 0.995 63.085 62.100 -0.017 0.000 1.139 54 T CB -0.072 68.781 68.868 -0.024 0.000 0.867 54 T HN 0.155 nan 8.240 nan 0.000 0.454 55 A N 0.855 123.668 122.820 -0.012 0.000 2.965 55 A HA 0.730 5.050 4.320 0.000 0.000 0.304 55 A C 1.225 178.803 177.584 -0.010 0.000 1.214 55 A CA 0.030 52.062 52.037 -0.010 0.000 0.977 55 A CB -0.927 18.070 19.000 -0.007 0.000 1.127 55 A HN 1.165 nan 8.150 nan 0.000 0.572 56 G N -0.063 108.728 108.800 -0.014 0.000 2.569 56 G HA2 0.037 3.997 3.960 0.000 0.000 0.259 56 G HA3 0.037 3.997 3.960 0.000 0.000 0.259 56 G C 1.253 176.136 174.900 -0.028 0.000 1.263 56 G CA 0.232 45.319 45.100 -0.022 0.000 0.928 56 G HN 1.593 nan 8.290 nan 0.000 0.572 57 A N -1.774 121.016 122.820 -0.049 0.000 2.019 57 A HA 0.114 4.434 4.320 0.000 0.000 0.219 57 A C 2.577 180.126 177.584 -0.059 0.000 1.164 57 A CA 3.007 54.993 52.037 -0.085 0.000 0.644 57 A CB -0.985 17.932 19.000 -0.139 0.000 0.805 57 A HN 1.528 nan 8.150 nan 0.000 0.449 58 T N 0.960 115.501 114.554 -0.022 0.000 2.759 58 T HA -0.156 4.194 4.350 0.000 0.000 0.269 58 T C 1.967 176.694 174.700 0.044 0.000 1.042 58 T CA 1.838 63.946 62.100 0.013 0.000 1.140 58 T CB -0.455 68.421 68.868 0.013 0.000 0.864 58 T HN 0.773 nan 8.240 nan 0.000 0.455 59 S N 1.063 116.785 115.700 0.035 0.000 2.603 59 S HA 0.387 4.857 4.470 0.000 0.000 0.220 59 S C 1.967 176.647 174.600 0.132 0.000 0.967 59 S CA 0.271 58.505 58.200 0.056 0.000 0.920 59 S CB -0.225 62.983 63.200 0.014 0.000 0.773 59 S HN 0.491 nan 8.310 nan 0.000 0.529 60 A N 1.314 124.214 122.820 0.134 0.000 2.206 60 A HA 0.536 4.856 4.320 0.000 0.000 0.211 60 A C 1.555 179.347 177.584 0.346 0.000 1.158 60 A CA 0.483 52.641 52.037 0.202 0.000 0.761 60 A CB -1.202 17.824 19.000 0.044 0.000 0.801 60 A HN 1.333 nan 8.150 nan 0.000 0.473 61 G N -0.515 108.506 108.800 0.367 0.000 2.645 61 G HA2 -0.180 3.780 3.960 0.000 0.000 0.239 61 G HA3 -0.180 3.780 3.960 0.000 0.000 0.239 61 G C -2.434 172.622 174.900 0.261 0.000 1.331 61 G CA -0.196 45.111 45.100 0.345 0.000 0.890 61 G HN 0.471 nan 8.290 nan 0.000 0.572 62 P HA 0.273 nan 4.420 nan 0.000 0.293 62 P C -0.064 177.108 177.300 -0.213 0.000 1.304 62 P CA -0.455 62.592 63.100 -0.087 0.000 0.767 62 P CB 0.235 31.827 31.700 -0.181 0.000 1.247 63 H N -1.072 117.700 119.070 -0.497 0.000 3.001 63 H HA -0.016 4.540 4.556 0.000 0.000 0.334 63 H C 0.113 175.268 175.328 -0.288 0.000 1.034 63 H CA -0.629 55.131 56.048 -0.481 0.000 1.420 63 H CB -0.220 29.375 29.762 -0.277 0.000 1.405 63 H HN 0.265 nan 8.280 nan 0.000 0.593 64 F N 3.758 123.606 119.950 -0.170 0.000 2.571 64 F HA -0.068 4.459 4.527 0.000 0.000 0.390 64 F C 0.277 175.971 175.800 -0.177 0.000 1.043 64 F CA -0.216 57.674 58.000 -0.183 0.000 1.164 64 F CB -0.146 38.781 39.000 -0.122 0.000 1.049 64 F HN 0.499 nan 8.300 nan 0.000 0.552 65 N N 7.995 126.340 118.700 -0.592 0.000 2.687 65 N HA 0.310 5.050 4.740 0.000 0.000 0.275 65 N C -2.051 173.121 175.510 -0.563 0.000 1.789 65 N CA -1.520 51.200 53.050 -0.550 0.000 0.806 65 N CB 0.559 38.726 38.487 -0.533 0.000 1.256 65 N HN 0.232 nan 8.380 nan 0.000 0.500 66 P HA -0.070 nan 4.420 nan 0.000 0.218 66 P C 0.896 177.924 177.300 -0.453 0.000 1.149 66 P CA 0.871 63.551 63.100 -0.699 0.000 0.817 66 P CB 0.519 31.473 31.700 -1.242 0.000 0.785 67 L N -0.838 120.148 121.223 -0.395 0.000 2.612 67 L HA 0.139 4.479 4.340 0.000 0.000 0.230 67 L C 0.445 177.238 176.870 -0.128 0.000 1.140 67 L CA -0.027 54.687 54.840 -0.209 0.000 0.896 67 L CB -0.797 41.163 42.059 -0.164 0.000 1.065 67 L HN -0.140 nan 8.230 nan 0.000 0.447 68 S N 0.530 116.144 115.700 -0.142 0.000 3.631 68 S HA -0.183 4.287 4.470 0.000 0.000 0.366 68 S C 0.520 175.106 174.600 -0.023 0.000 0.993 68 S CA 0.699 58.849 58.200 -0.083 0.000 1.167 68 S CB -1.186 61.975 63.200 -0.066 0.000 0.909 68 S HN 0.517 nan 8.310 nan 0.000 0.478 69 R N 0.455 120.969 120.500 0.022 0.000 2.705 69 R HA 0.542 4.882 4.340 0.000 0.000 0.246 69 R C 0.312 176.691 176.300 0.130 0.000 1.142 69 R CA -0.929 55.199 56.100 0.047 0.000 1.114 69 R CB 0.784 31.090 30.300 0.010 0.000 1.256 69 R HN 0.178 nan 8.270 nan 0.000 0.536 70 K N 0.463 120.877 120.400 0.023 0.000 2.098 70 K HA 0.115 4.435 4.320 0.000 0.000 0.257 70 K C -0.285 176.118 176.600 -0.327 0.000 0.999 70 K CA -0.550 55.727 56.287 -0.018 0.000 0.924 70 K CB 0.588 33.074 32.500 -0.024 0.000 1.028 70 K HN 0.428 nan 8.250 nan 0.000 0.466 71 H N -0.435 118.300 119.070 -0.558 0.000 2.897 71 H HA 0.260 4.816 4.556 -0.000 0.000 0.347 71 H C -0.000 175.133 175.328 -0.325 0.000 1.068 71 H CA 1.056 56.660 56.048 -0.740 0.000 1.426 71 H CB 0.533 30.093 29.762 -0.336 0.000 1.410 71 H HN 0.665 nan 8.280 nan 0.000 0.597 72 G N 1.810 110.072 108.800 -0.896 0.000 2.749 72 G HA2 0.502 4.462 3.960 0.000 0.000 0.300 72 G HA3 0.502 4.462 3.960 0.000 0.000 0.300 72 G C -0.450 174.137 174.900 -0.522 0.000 1.352 72 G CA -0.539 44.239 45.100 -0.536 0.000 0.789 72 G HN 0.885 nan 8.290 nan 0.000 0.509 73 G N -0.773 107.884 108.800 -0.239 0.000 2.504 73 G HA2 0.552 4.512 3.960 0.000 0.000 0.288 73 G HA3 0.552 4.512 3.960 0.000 0.000 0.288 73 G C -0.955 173.892 174.900 -0.089 0.000 1.182 73 G CA -0.960 44.066 45.100 -0.124 0.000 0.894 73 G HN 0.331 nan 8.290 nan 0.000 0.521 74 P HA -0.097 nan 4.420 nan 0.000 0.219 74 P C 1.220 178.515 177.300 -0.009 0.000 1.146 74 P CA 1.189 64.287 63.100 -0.003 0.000 0.808 74 P CB 0.299 32.021 31.700 0.037 0.000 0.779 75 K N -0.732 119.660 120.400 -0.013 0.000 2.366 75 K HA 0.003 4.323 4.320 0.000 0.000 0.198 75 K C 0.416 177.002 176.600 -0.023 0.000 1.044 75 K CA 0.350 56.630 56.287 -0.012 0.000 0.973 75 K CB -0.188 32.307 32.500 -0.008 0.000 0.767 75 K HN 0.244 nan 8.250 nan 0.000 0.475 76 D N 1.083 121.457 120.400 -0.043 0.000 2.345 76 D HA -0.034 4.606 4.640 0.000 0.000 0.247 76 D C 0.919 177.190 176.300 -0.048 0.000 1.108 76 D CA 0.177 54.146 54.000 -0.052 0.000 0.894 76 D CB 1.689 42.441 40.800 -0.081 0.000 1.203 76 D HN -0.022 nan 8.370 nan 0.000 0.430 77 E N 1.212 121.389 120.200 -0.039 0.000 2.072 77 E HA -0.193 4.157 4.350 0.000 0.000 0.191 77 E C 0.194 176.766 176.600 -0.046 0.000 0.985 77 E CA 0.994 57.374 56.400 -0.033 0.000 0.801 77 E CB 0.111 29.796 29.700 -0.024 0.000 0.750 77 E HN 0.336 nan 8.360 nan 0.000 0.452 78 E N 0.898 121.063 120.200 -0.057 0.000 1.932 78 E HA 0.141 4.491 4.350 0.000 0.000 0.275 78 E C -0.772 175.755 176.600 -0.122 0.000 1.159 78 E CA -0.186 56.171 56.400 -0.073 0.000 0.905 78 E CB -0.103 29.559 29.700 -0.064 0.000 1.059 78 E HN 0.226 nan 8.360 nan 0.000 0.400 79 R N 1.980 122.404 120.500 -0.126 0.000 2.734 79 R HA 0.450 4.790 4.340 0.000 0.000 0.271 79 R C -0.816 175.413 176.300 -0.119 0.000 1.021 79 R CA -0.964 55.017 56.100 -0.199 0.000 0.893 79 R CB 0.712 30.921 30.300 -0.152 0.000 1.244 79 R HN 0.361 nan 8.270 nan 0.000 0.464 80 H N -0.197 118.833 119.070 -0.067 0.000 2.629 80 H HA 0.100 4.656 4.556 0.000 0.000 0.357 80 H C 1.102 176.380 175.328 -0.083 0.000 1.121 80 H CA -0.706 55.300 56.048 -0.071 0.000 1.406 80 H CB 1.699 31.469 29.762 0.014 0.000 1.456 80 H HN 0.266 nan 8.280 nan 0.000 0.579 81 V N 2.556 122.455 119.914 -0.024 0.000 2.380 81 V HA -0.228 3.892 4.120 0.000 0.000 0.251 81 V C 2.242 178.396 176.094 0.099 0.000 1.063 81 V CA 2.374 64.658 62.300 -0.026 0.000 1.055 81 V CB -0.657 31.056 31.823 -0.184 0.000 0.657 81 V HN 1.074 nan 8.190 nan 0.000 0.455 82 G N -0.805 108.080 108.800 0.142 0.000 3.026 82 G HA2 -0.049 3.911 3.960 0.000 0.000 0.208 82 G HA3 -0.049 3.911 3.960 0.000 0.000 0.208 82 G C 0.099 175.065 174.900 0.110 0.000 1.169 82 G CA -0.131 45.066 45.100 0.163 0.000 0.788 82 G HN 0.442 nan 8.290 nan 0.000 0.533 83 D N 0.861 121.325 120.400 0.106 0.000 2.402 83 D HA 0.205 4.845 4.640 0.000 0.000 0.235 83 D C 1.031 177.393 176.300 0.103 0.000 1.226 83 D CA 0.015 54.080 54.000 0.109 0.000 0.918 83 D CB 1.198 41.975 40.800 -0.039 0.000 1.043 83 D HN 0.127 nan 8.370 nan 0.000 0.506 84 L N 1.323 122.626 121.223 0.134 0.000 2.769 84 L HA 0.253 4.593 4.340 0.000 0.000 0.240 84 L C 1.558 178.529 176.870 0.167 0.000 1.163 84 L CA -0.287 54.646 54.840 0.155 0.000 0.962 84 L CB -0.153 42.030 42.059 0.206 0.000 1.258 84 L HN 0.540 nan 8.230 nan 0.000 0.513 85 G N 1.102 109.976 108.800 0.124 0.000 2.523 85 G HA2 -0.262 3.698 3.960 0.000 0.000 0.271 85 G HA3 -0.262 3.698 3.960 0.000 0.000 0.271 85 G C -0.164 174.790 174.900 0.089 0.000 1.146 85 G CA -0.338 44.823 45.100 0.102 0.000 0.961 85 G HN 0.306 nan 8.290 nan 0.000 0.549 86 N N 0.306 119.047 118.700 0.070 0.000 2.269 86 N HA 0.590 5.330 4.740 0.000 0.000 0.304 86 N C 0.023 175.519 175.510 -0.024 0.000 1.072 86 N CA 0.265 53.342 53.050 0.046 0.000 0.802 86 N CB 2.334 40.843 38.487 0.036 0.000 1.348 86 N HN 1.203 nan 8.380 nan 0.000 0.484 87 V N -0.959 118.908 119.914 -0.079 0.000 2.713 87 V HA 0.724 4.844 4.120 0.000 0.000 0.307 87 V C 0.092 176.166 176.094 -0.032 0.000 1.052 87 V CA -0.358 61.838 62.300 -0.174 0.000 0.967 87 V CB 1.603 33.166 31.823 -0.435 0.000 1.019 87 V HN 0.555 nan 8.190 nan 0.000 0.459 88 T N 3.185 117.716 114.554 -0.038 0.000 2.815 88 T HA 0.743 5.093 4.350 0.000 0.000 0.289 88 T C -0.004 174.708 174.700 0.020 0.000 1.000 88 T CA 0.086 62.196 62.100 0.016 0.000 0.958 88 T CB 1.150 70.016 68.868 -0.004 0.000 0.944 88 T HN 1.309 nan 8.240 nan 0.000 0.442 89 A N 3.567 126.435 122.820 0.080 0.000 2.328 89 A HA 0.607 4.927 4.320 0.000 0.000 0.284 89 A C 0.441 178.047 177.584 0.037 0.000 1.160 89 A CA -0.845 51.220 52.037 0.047 0.000 0.818 89 A CB 0.185 19.226 19.000 0.068 0.000 1.087 89 A HN 0.865 nan 8.150 nan 0.000 0.504 90 D N 1.522 121.930 120.400 0.013 0.000 2.414 90 D HA 0.043 4.683 4.640 0.000 0.000 0.259 90 D C 1.150 177.459 176.300 0.015 0.000 1.269 90 D CA -0.051 53.955 54.000 0.011 0.000 1.028 90 D CB 0.379 41.180 40.800 0.001 0.000 1.093 90 D HN 0.562 nan 8.370 nan 0.000 0.545 91 K N -1.052 119.355 120.400 0.011 0.000 2.360 91 K HA -0.149 4.171 4.320 0.000 0.000 0.201 91 K C 0.075 176.681 176.600 0.011 0.000 1.046 91 K CA 1.206 57.500 56.287 0.012 0.000 0.945 91 K CB -0.193 32.312 32.500 0.008 0.000 0.750 91 K HN 0.218 nan 8.250 nan 0.000 0.464 92 D N 0.445 120.848 120.400 0.006 0.000 2.328 92 D HA 0.085 4.725 4.640 0.000 0.000 0.221 92 D C 0.803 177.103 176.300 -0.000 0.000 1.072 92 D CA 0.777 54.779 54.000 0.002 0.000 0.850 92 D CB 0.744 41.543 40.800 -0.001 0.000 0.922 92 D HN 0.515 nan 8.370 nan 0.000 0.516 93 G N 0.453 109.255 108.800 0.004 0.000 2.136 93 G HA2 -0.265 3.695 3.960 0.000 0.000 0.242 93 G HA3 -0.265 3.695 3.960 0.000 0.000 0.242 93 G C 0.235 175.120 174.900 -0.025 0.000 0.989 93 G CA 0.147 45.245 45.100 -0.004 0.000 0.682 93 G HN 0.279 nan 8.290 nan 0.000 0.522 94 V N 0.641 120.542 119.914 -0.021 0.000 2.370 94 V HA 0.765 4.885 4.120 0.000 0.000 0.283 94 V C 0.589 176.661 176.094 -0.037 0.000 1.023 94 V CA -0.220 62.061 62.300 -0.032 0.000 0.857 94 V CB 1.590 33.399 31.823 -0.023 0.000 0.985 94 V HN 1.120 nan 8.190 nan 0.000 0.443 95 A N 3.769 126.552 122.820 -0.061 0.000 2.256 95 A HA 0.563 4.883 4.320 0.000 0.000 0.317 95 A C -0.338 177.195 177.584 -0.085 0.000 1.318 95 A CA -0.605 51.386 52.037 -0.077 0.000 0.894 95 A CB 0.136 19.068 19.000 -0.114 0.000 1.165 95 A HN 0.758 nan 8.150 nan 0.000 0.525 96 D N 2.426 122.788 120.400 -0.063 0.000 2.316 96 D HA 0.320 4.960 4.640 0.000 0.000 0.245 96 D C -0.269 175.988 176.300 -0.071 0.000 1.171 96 D CA 0.297 54.268 54.000 -0.049 0.000 0.856 96 D CB 1.663 42.451 40.800 -0.020 0.000 1.090 96 D HN 0.194 nan 8.370 nan 0.000 0.476 97 V N 1.996 121.859 119.914 -0.085 0.000 2.439 97 V HA 0.393 4.513 4.120 0.000 0.000 0.282 97 V C 0.405 176.496 176.094 -0.005 0.000 1.039 97 V CA -0.242 61.982 62.300 -0.126 0.000 0.913 97 V CB 1.590 33.267 31.823 -0.243 0.000 0.983 97 V HN 0.476 nan 8.190 nan 0.000 0.460 98 S N 5.729 121.427 115.700 -0.005 0.000 2.680 98 S HA 0.690 5.160 4.470 0.000 0.000 0.262 98 S C -1.105 173.516 174.600 0.036 0.000 1.138 98 S CA -0.369 57.863 58.200 0.053 0.000 1.072 98 S CB 0.304 63.521 63.200 0.027 0.000 1.097 98 S HN 0.566 nan 8.310 nan 0.000 0.468 99 I N 3.043 123.656 120.570 0.072 0.000 2.686 99 I HA 0.478 4.648 4.170 0.000 0.000 0.295 99 I C -0.493 175.680 176.117 0.093 0.000 1.114 99 I CA -0.603 60.743 61.300 0.075 0.000 1.038 99 I CB 2.367 40.431 38.000 0.107 0.000 1.238 99 I HN 0.529 nan 8.210 nan 0.000 0.420 100 E N 4.095 124.340 120.200 0.075 0.000 2.210 100 E HA 0.439 4.789 4.350 0.000 0.000 0.266 100 E C -1.794 174.857 176.600 0.084 0.000 0.883 100 E CA -0.535 55.913 56.400 0.081 0.000 0.761 100 E CB 1.969 31.700 29.700 0.051 0.000 1.156 100 E HN 0.533 nan 8.360 nan 0.000 0.412 101 D N 1.452 121.915 120.400 0.105 0.000 2.780 101 D HA 0.200 4.840 4.640 0.000 0.000 0.242 101 D C -0.003 176.353 176.300 0.094 0.000 1.135 101 D CA -0.435 53.625 54.000 0.100 0.000 0.859 101 D CB 1.614 42.490 40.800 0.126 0.000 1.530 101 D HN 0.307 nan 8.370 nan 0.000 0.493 102 S N 1.129 116.872 115.700 0.072 0.000 2.535 102 S HA 0.065 4.535 4.470 0.000 0.000 0.214 102 S C 1.301 175.940 174.600 0.065 0.000 0.980 102 S CA -0.078 58.160 58.200 0.064 0.000 0.907 102 S CB 0.324 63.551 63.200 0.046 0.000 0.790 102 S HN 0.304 nan 8.310 nan 0.000 0.510 103 V N 2.651 122.606 119.914 0.070 0.000 2.492 103 V HA 0.255 4.375 4.120 0.000 0.000 0.241 103 V C 1.351 177.500 176.094 0.092 0.000 1.041 103 V CA 0.571 62.910 62.300 0.065 0.000 1.057 103 V CB -0.532 31.319 31.823 0.046 0.000 0.711 103 V HN 0.674 nan 8.190 nan 0.000 0.468 104 I N -0.811 119.828 120.570 0.116 0.000 2.938 104 I HA 0.435 4.605 4.170 0.000 0.000 0.285 104 I C 0.101 176.295 176.117 0.128 0.000 1.182 104 I CA 0.636 62.022 61.300 0.143 0.000 1.388 104 I CB 0.685 38.783 38.000 0.163 0.000 1.390 104 I HN 0.128 nan 8.210 nan 0.000 0.600 105 S N 3.467 119.240 115.700 0.120 0.000 2.556 105 S HA 0.530 5.000 4.470 0.000 0.000 0.271 105 S C 0.168 174.796 174.600 0.046 0.000 1.135 105 S CA -0.905 57.349 58.200 0.091 0.000 0.858 105 S CB 1.672 64.927 63.200 0.092 0.000 1.114 105 S HN 0.722 nan 8.310 nan 0.000 0.468 106 L N 2.385 123.626 121.223 0.030 0.000 2.567 106 L HA 0.249 4.589 4.340 0.000 0.000 0.225 106 L C 0.803 177.670 176.870 -0.006 0.000 1.119 106 L CA 0.085 54.915 54.840 -0.016 0.000 0.871 106 L CB -0.187 41.871 42.059 -0.002 0.000 1.036 106 L HN 0.655 nan 8.230 nan 0.000 0.459 107 S N -1.155 114.556 115.700 0.019 0.000 2.715 107 S HA 0.869 5.339 4.470 0.000 0.000 0.307 107 S C 0.089 174.703 174.600 0.023 0.000 1.119 107 S CA -0.182 58.027 58.200 0.015 0.000 0.937 107 S CB 2.306 65.516 63.200 0.018 0.000 1.150 107 S HN 0.268 nan 8.310 nan 0.000 0.521 108 G N 1.113 109.917 108.800 0.006 0.000 2.756 108 G HA2 -0.098 3.862 3.960 0.000 0.000 0.678 108 G HA3 -0.098 3.862 3.960 0.000 0.000 0.678 108 G C -0.050 174.835 174.900 -0.025 0.000 1.349 108 G CA 0.179 45.273 45.100 -0.011 0.000 0.847 108 G HN 1.153 nan 8.290 nan 0.000 0.548 109 D N -1.179 119.160 120.400 -0.101 0.000 2.310 109 D HA -0.064 4.576 4.640 0.000 0.000 0.212 109 D C 1.228 177.495 176.300 -0.055 0.000 0.965 109 D CA 1.876 55.798 54.000 -0.131 0.000 0.879 109 D CB -0.349 40.310 40.800 -0.235 0.000 0.921 109 D HN 0.793 nan 8.370 nan 0.000 0.510 110 H N -0.318 118.824 119.070 0.119 0.000 2.503 110 H HA 0.577 5.133 4.556 0.000 0.000 0.296 110 H C 0.313 175.789 175.328 0.246 0.000 1.097 110 H CA -0.518 55.681 56.048 0.252 0.000 1.055 110 H CB 0.585 30.456 29.762 0.181 0.000 1.580 110 H HN 0.172 nan 8.280 nan 0.000 0.546 111 A N 1.394 124.315 122.820 0.169 0.000 2.483 111 A HA 0.093 4.413 4.320 0.000 0.000 0.238 111 A C 1.395 178.918 177.584 -0.102 0.000 1.070 111 A CA -0.246 51.818 52.037 0.044 0.000 0.770 111 A CB -0.141 18.852 19.000 -0.012 0.000 1.008 111 A HN 0.708 nan 8.150 nan 0.000 0.497 112 I N 0.174 120.649 120.570 -0.159 0.000 3.684 112 I HA 0.182 4.352 4.170 0.000 0.000 0.304 112 I C -0.162 175.757 176.117 -0.329 0.000 1.278 112 I CA -0.356 60.744 61.300 -0.333 0.000 1.272 112 I CB -0.250 37.588 38.000 -0.270 0.000 1.029 112 I HN 0.277 nan 8.210 nan 0.000 0.458 113 I N 3.868 124.292 120.570 -0.244 0.000 2.741 113 I HA 0.053 4.223 4.170 0.000 0.000 0.288 113 I C 1.547 177.556 176.117 -0.180 0.000 1.192 113 I CA 1.392 62.569 61.300 -0.204 0.000 1.426 113 I CB -0.415 37.506 38.000 -0.131 0.000 1.367 113 I HN 0.625 nan 8.210 nan 0.000 0.563 114 G N 6.184 114.888 108.800 -0.160 0.000 2.176 114 G HA2 -0.250 3.710 3.960 0.000 0.000 0.253 114 G HA3 -0.250 3.710 3.960 0.000 0.000 0.253 114 G C 0.597 175.424 174.900 -0.123 0.000 0.979 114 G CA -0.149 44.883 45.100 -0.114 0.000 0.641 114 G HN 0.585 nan 8.290 nan 0.000 0.530 115 R N -0.527 119.857 120.500 -0.194 0.000 2.719 115 R HA 0.712 5.052 4.340 0.000 0.000 0.233 115 R C -0.473 175.751 176.300 -0.128 0.000 1.257 115 R CA -0.287 55.696 56.100 -0.195 0.000 1.109 115 R CB 0.620 30.688 30.300 -0.388 0.000 1.447 115 R HN 0.115 nan 8.270 nan 0.000 0.537 116 T N 1.580 116.091 114.554 -0.072 0.000 2.807 116 T HA 0.301 4.651 4.350 0.000 0.000 0.279 116 T C -0.952 173.741 174.700 -0.012 0.000 0.993 116 T CA -0.614 61.467 62.100 -0.033 0.000 0.970 116 T CB 1.179 70.043 68.868 -0.006 0.000 0.950 116 T HN 0.154 nan 8.240 nan 0.000 0.441 117 L N 5.281 126.485 121.223 -0.031 0.000 2.292 117 L HA 0.682 5.022 4.340 0.000 0.000 0.284 117 L C -0.929 175.900 176.870 -0.068 0.000 1.065 117 L CA -0.085 54.726 54.840 -0.049 0.000 0.806 117 L CB 0.686 42.738 42.059 -0.012 0.000 1.175 117 L HN 0.433 nan 8.230 nan 0.000 0.431 118 V N 5.463 125.336 119.914 -0.069 0.000 2.735 118 V HA 0.538 4.658 4.120 0.000 0.000 0.310 118 V C -0.650 175.455 176.094 0.019 0.000 1.061 118 V CA -0.830 61.418 62.300 -0.086 0.000 0.913 118 V CB 1.965 33.635 31.823 -0.254 0.000 1.005 118 V HN 0.554 nan 8.190 nan 0.000 0.428 119 V N 4.115 124.052 119.914 0.039 0.000 2.459 119 V HA 0.582 4.702 4.120 0.000 0.000 0.295 119 V C -0.458 175.671 176.094 0.059 0.000 1.029 119 V CA -0.190 62.223 62.300 0.189 0.000 0.874 119 V CB 1.411 33.355 31.823 0.201 0.000 0.985 119 V HN 0.925 nan 8.190 nan 0.000 0.438 120 H N 3.394 122.593 119.070 0.214 0.000 2.559 120 H HA 0.303 4.859 4.556 0.000 0.000 0.343 120 H C 0.651 176.155 175.328 0.293 0.000 1.209 120 H CA 0.087 56.275 56.048 0.233 0.000 1.287 120 H CB 2.051 31.982 29.762 0.282 0.000 1.650 120 H HN 0.854 nan 8.280 nan 0.000 0.567 121 E N 1.123 121.535 120.200 0.354 0.000 2.058 121 E HA -0.147 4.203 4.350 0.000 0.000 0.194 121 E C -0.162 176.581 176.600 0.239 0.000 0.997 121 E CA 1.397 57.968 56.400 0.285 0.000 0.801 121 E CB 0.289 30.100 29.700 0.186 0.000 0.746 121 E HN 0.544 nan 8.360 nan 0.000 0.450 122 K N -1.472 119.022 120.400 0.157 0.000 2.263 122 K HA 0.661 4.981 4.320 0.000 0.000 0.249 122 K C -0.990 175.610 176.600 0.000 0.000 1.076 122 K CA -0.605 55.675 56.287 -0.012 0.000 0.884 122 K CB 1.070 33.577 32.500 0.011 0.000 1.394 122 K HN -0.008 nan 8.250 nan 0.000 0.476 123 A N 1.064 123.856 122.820 -0.048 0.000 2.498 123 A HA 0.044 4.364 4.320 0.000 0.000 0.239 123 A C -0.338 177.282 177.584 0.060 0.000 1.068 123 A CA 0.096 52.129 52.037 -0.006 0.000 0.766 123 A CB -0.129 18.859 19.000 -0.021 0.000 1.003 123 A HN 0.683 nan 8.150 nan 0.000 0.497 124 D N 1.483 121.945 120.400 0.103 0.000 2.317 124 D HA 0.130 4.770 4.640 0.000 0.000 0.252 124 D C 0.401 176.784 176.300 0.138 0.000 1.174 124 D CA -0.196 53.908 54.000 0.174 0.000 0.866 124 D CB 0.954 41.924 40.800 0.284 0.000 1.127 124 D HN 0.541 nan 8.370 nan 0.000 0.467 125 D N 3.964 124.439 120.400 0.125 0.000 2.363 125 D HA -0.095 4.545 4.640 0.000 0.000 0.226 125 D C 1.203 177.564 176.300 0.102 0.000 1.020 125 D CA -0.024 54.029 54.000 0.090 0.000 0.892 125 D CB -0.493 40.344 40.800 0.062 0.000 0.900 125 D HN 0.573 nan 8.370 nan 0.000 0.531 126 L N -1.547 119.774 121.223 0.163 0.000 4.040 126 L HA -0.224 4.116 4.340 0.000 0.000 0.410 126 L C 1.330 178.201 176.870 0.001 0.000 1.187 126 L CA 0.156 55.027 54.840 0.052 0.000 0.956 126 L CB -2.194 39.871 42.059 0.010 0.000 2.022 126 L HN 0.422 nan 8.230 nan 0.000 0.897 127 G N -0.940 107.949 108.800 0.148 0.000 2.162 127 G HA2 -0.302 3.658 3.960 0.000 0.000 0.260 127 G HA3 -0.302 3.658 3.960 0.000 0.000 0.260 127 G C 0.713 175.636 174.900 0.038 0.000 0.976 127 G CA 0.585 45.747 45.100 0.102 0.000 0.655 127 G HN 0.381 nan 8.290 nan 0.000 0.533 128 K N 0.502 120.923 120.400 0.035 0.000 2.372 128 K HA 0.263 4.583 4.320 0.000 0.000 0.200 128 K C 2.138 178.750 176.600 0.019 0.000 1.022 128 K CA 0.584 56.881 56.287 0.017 0.000 1.125 128 K CB 0.459 32.965 32.500 0.010 0.000 0.855 128 K HN 0.379 nan 8.250 nan 0.000 0.524 129 G N 1.013 109.829 108.800 0.028 0.000 2.534 129 G HA2 -0.017 3.943 3.960 0.000 0.000 0.217 129 G HA3 -0.017 3.943 3.960 0.000 0.000 0.217 129 G C 1.090 175.997 174.900 0.012 0.000 1.128 129 G CA 0.621 45.733 45.100 0.020 0.000 0.784 129 G HN 0.382 nan 8.290 nan 0.000 0.542 130 G N -0.261 108.545 108.800 0.010 0.000 2.162 130 G HA2 -0.287 3.673 3.960 0.000 0.000 0.260 130 G HA3 -0.287 3.673 3.960 0.000 0.000 0.260 130 G C 0.185 175.087 174.900 0.003 0.000 0.976 130 G CA 0.698 45.801 45.100 0.005 0.000 0.655 130 G HN 1.080 nan 8.290 nan 0.000 0.533 131 N N -1.170 117.532 118.700 0.003 0.000 2.545 131 N HA 0.605 5.345 4.740 0.000 0.000 0.289 131 N C 0.720 176.228 175.510 -0.003 0.000 1.279 131 N CA -0.343 52.706 53.050 -0.001 0.000 0.824 131 N CB 0.632 39.118 38.487 -0.002 0.000 1.395 131 N HN 0.067 nan 8.380 nan 0.000 0.526 132 E N -0.692 119.503 120.200 -0.007 0.000 2.110 132 E HA -0.239 4.111 4.350 0.000 0.000 0.193 132 E C 0.741 177.329 176.600 -0.020 0.000 0.988 132 E CA 1.250 57.644 56.400 -0.010 0.000 0.804 132 E CB -0.004 29.689 29.700 -0.011 0.000 0.745 132 E HN 0.702 nan 8.360 nan 0.000 0.458 133 E N 0.598 120.782 120.200 -0.026 0.000 2.150 133 E HA -0.144 4.206 4.350 0.000 0.000 0.193 133 E C 1.988 178.548 176.600 -0.066 0.000 0.985 133 E CA 1.054 57.425 56.400 -0.047 0.000 0.814 133 E CB -0.211 29.467 29.700 -0.037 0.000 0.752 133 E HN 0.049 nan 8.360 nan 0.000 0.466 134 S N -0.940 114.741 115.700 -0.031 0.000 2.382 134 S HA -0.158 4.312 4.470 0.000 0.000 0.228 134 S C 1.963 176.577 174.600 0.024 0.000 1.027 134 S CA 1.997 60.194 58.200 -0.005 0.000 0.991 134 S CB -0.688 62.527 63.200 0.025 0.000 0.823 134 S HN 0.600 nan 8.310 nan 0.000 0.469 135 T N -1.568 112.995 114.554 0.015 0.000 3.118 135 T HA 0.175 4.525 4.350 0.000 0.000 0.260 135 T C 1.418 176.144 174.700 0.044 0.000 1.139 135 T CA 0.562 62.684 62.100 0.038 0.000 1.085 135 T CB -0.076 68.802 68.868 0.017 0.000 0.934 135 T HN 0.416 nan 8.240 nan 0.000 0.518 136 K N 0.780 121.156 120.400 -0.040 0.000 2.266 136 K HA 0.122 4.442 4.320 0.000 0.000 0.209 136 K C 2.348 178.745 176.600 -0.339 0.000 1.065 136 K CA 1.154 57.393 56.287 -0.080 0.000 0.946 136 K CB 0.234 32.666 32.500 -0.115 0.000 1.069 136 K HN 0.431 nan 8.250 nan 0.000 0.472 137 T N -3.014 111.254 114.554 -0.476 0.000 3.003 137 T HA 0.215 4.565 4.350 0.000 0.000 0.261 137 T C 1.275 175.557 174.700 -0.697 0.000 1.003 137 T CA 0.446 62.139 62.100 -0.678 0.000 0.917 137 T CB 0.906 69.545 68.868 -0.382 0.000 1.084 137 T HN 0.351 nan 8.240 nan 0.000 0.522 138 G N 2.763 111.208 108.800 -0.593 0.000 2.168 138 G HA2 -0.340 3.620 3.960 0.000 0.000 0.257 138 G HA3 -0.340 3.620 3.960 0.000 0.000 0.257 138 G C 0.372 175.246 174.900 -0.044 0.000 0.997 138 G CA 0.134 45.134 45.100 -0.167 0.000 0.708 138 G HN 0.636 nan 8.290 nan 0.000 0.520 139 N N -2.244 116.408 118.700 -0.081 0.000 2.721 139 N HA -0.280 4.460 4.740 0.000 0.000 0.249 139 N C 1.418 176.935 175.510 0.013 0.000 1.072 139 N CA 1.448 54.484 53.050 -0.024 0.000 0.710 139 N CB -1.314 37.172 38.487 -0.001 0.000 0.993 139 N HN 1.508 nan 8.380 nan 0.000 0.547 140 A N -0.211 122.611 122.820 0.004 0.000 2.167 140 A HA 0.422 4.742 4.320 0.000 0.000 0.214 140 A C 1.572 179.250 177.584 0.156 0.000 1.151 140 A CA 1.698 53.775 52.037 0.066 0.000 0.735 140 A CB -0.116 18.895 19.000 0.019 0.000 0.802 140 A HN 1.175 nan 8.150 nan 0.000 0.467 141 G N -0.436 108.448 108.800 0.140 0.000 2.553 141 G HA2 -0.095 3.865 3.960 0.000 0.000 0.242 141 G HA3 -0.095 3.865 3.960 0.000 0.000 0.242 141 G C 0.409 175.496 174.900 0.312 0.000 1.277 141 G CA 0.364 45.571 45.100 0.180 0.000 0.910 141 G HN 1.736 nan 8.290 nan 0.000 0.576 142 S N -0.343 115.489 115.700 0.220 0.000 2.596 142 S HA 0.561 5.031 4.470 0.000 0.000 0.260 142 S C 0.466 175.135 174.600 0.114 0.000 1.336 142 S CA 0.427 58.726 58.200 0.165 0.000 0.993 142 S CB 0.887 64.141 63.200 0.090 0.000 0.923 142 S HN 0.834 nan 8.310 nan 0.000 0.567 143 R N 1.226 121.705 120.500 -0.035 0.000 2.204 143 R HA 0.366 4.706 4.340 0.000 0.000 0.341 143 R C 0.463 176.693 176.300 -0.118 0.000 1.035 143 R CA -0.307 55.654 56.100 -0.233 0.000 0.887 143 R CB 0.434 30.579 30.300 -0.259 0.000 1.114 143 R HN 0.623 nan 8.270 nan 0.000 0.473 144 L N 1.339 122.507 121.223 -0.093 0.000 2.131 144 L HA 0.184 4.524 4.340 0.000 0.000 0.206 144 L C 0.864 177.700 176.870 -0.056 0.000 1.087 144 L CA 0.678 55.492 54.840 -0.043 0.000 0.767 144 L CB 0.022 42.069 42.059 -0.019 0.000 0.917 144 L HN 0.598 nan 8.230 nan 0.000 0.441 145 A N -0.819 121.957 122.820 -0.073 0.000 2.604 145 A HA 0.831 5.151 4.320 0.000 0.000 0.295 145 A C -1.516 176.026 177.584 -0.069 0.000 1.067 145 A CA 0.041 52.044 52.037 -0.057 0.000 0.683 145 A CB 1.498 20.477 19.000 -0.035 0.000 1.281 145 A HN 0.045 nan 8.150 nan 0.000 0.407 146 A N -0.277 122.509 122.820 -0.058 0.000 2.606 146 A HA 0.976 5.296 4.320 0.000 0.000 0.293 146 A C -0.298 177.264 177.584 -0.036 0.000 1.082 146 A CA -0.108 51.890 52.037 -0.065 0.000 0.685 146 A CB 1.576 20.516 19.000 -0.100 0.000 1.284 146 A HN 2.521 nan 8.150 nan 0.000 0.408 147 G N -0.433 108.350 108.800 -0.029 0.000 2.759 147 G HA2 0.591 4.551 3.960 0.000 0.000 0.297 147 G HA3 0.591 4.551 3.960 0.000 0.000 0.297 147 G C -1.236 173.651 174.900 -0.022 0.000 1.434 147 G CA -0.429 44.661 45.100 -0.016 0.000 0.980 147 G HN 1.128 nan 8.290 nan 0.000 0.531 148 V N 2.350 122.248 119.914 -0.027 0.000 2.555 148 V HA 0.208 4.328 4.120 0.000 0.000 0.286 148 V C 0.700 176.759 176.094 -0.058 0.000 1.044 148 V CA -0.170 62.104 62.300 -0.043 0.000 1.026 148 V CB 1.146 32.948 31.823 -0.036 0.000 0.981 148 V HN 0.559 nan 8.190 nan 0.000 0.480 149 I N 4.723 125.226 120.570 -0.110 0.000 2.363 149 I HA 0.365 4.535 4.170 0.000 0.000 0.292 149 I C 1.004 177.033 176.117 -0.148 0.000 1.075 149 I CA 0.560 61.754 61.300 -0.177 0.000 1.333 149 I CB 0.434 38.213 38.000 -0.369 0.000 1.415 149 I HN 0.750 nan 8.210 nan 0.000 0.502 150 G N 6.592 115.336 108.800 -0.094 0.000 2.454 150 G HA2 0.661 4.621 3.960 0.000 0.000 0.329 150 G HA3 0.661 4.621 3.960 0.000 0.000 0.329 150 G C -0.378 174.488 174.900 -0.057 0.000 1.177 150 G CA -0.820 44.240 45.100 -0.067 0.000 0.951 150 G HN 0.469 nan 8.290 nan 0.000 0.485 151 I N 1.276 121.820 120.570 -0.043 0.000 2.598 151 I HA 0.309 4.479 4.170 0.000 0.000 0.284 151 I C 0.959 177.073 176.117 -0.005 0.000 1.140 151 I CA 0.093 61.378 61.300 -0.024 0.000 1.420 151 I CB 0.981 38.969 38.000 -0.019 0.000 1.387 151 I HN 0.482 nan 8.210 nan 0.000 0.553 152 A N 6.273 129.100 122.820 0.012 0.000 2.299 152 A HA 0.480 4.800 4.320 0.000 0.000 0.332 152 A C -0.249 177.353 177.584 0.030 0.000 1.131 152 A CA -0.554 51.496 52.037 0.022 0.000 0.844 152 A CB 1.246 20.265 19.000 0.032 0.000 1.251 152 A HN 0.735 nan 8.150 nan 0.000 0.486 153 Q N 0.000 119.818 119.800 0.031 0.000 2.315 153 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 153 Q CA 0.000 55.823 55.803 0.033 0.000 1.022 153 Q CB 0.000 28.755 28.738 0.028 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481