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 1fv1_1_E DATA FIRST_RESID 1 DATA SEQUENCE GDTRPRFLQQ DKYEcHFFNG TERVRFLHRD IYNQEEDLRF DSDVGEYRAV DATA SEQUENCE TELGRPDAEY WNSQKDFLED RRAAVDTYcR HNYGVGESFT VQRRVEPKVT DATA SEQUENCE VYPARTQTLQ HHNLLVcSVN GFYPGSIEVR WFRNSQEEKA GVVSTGLIQN DATA SEQUENCE GDWTFQTLVM LETVPRSGEV YTcQVEHPSV TSPLTVEWRA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.994 3.960 0.056 0.000 0.244 1 G C 0.000 174.896 174.900 -0.006 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 2 D N 2.318 122.713 120.400 -0.008 0.000 2.374 2 D HA 0.337 5.011 4.640 0.056 0.000 0.240 2 D C 1.440 177.730 176.300 -0.017 0.000 1.229 2 D CA 0.440 54.434 54.000 -0.009 0.000 0.895 2 D CB 1.136 41.931 40.800 -0.009 0.000 1.046 2 D HN 0.167 nan 8.370 nan 0.000 0.498 3 T N 0.528 115.073 114.554 -0.016 0.000 3.134 3 T HA 0.235 4.619 4.350 0.056 0.000 0.260 3 T C 0.968 175.650 174.700 -0.030 0.000 1.027 3 T CA -0.517 61.568 62.100 -0.024 0.000 0.913 3 T CB 0.222 69.080 68.868 -0.017 0.000 1.046 3 T HN 0.146 nan 8.240 nan 0.000 0.553 4 R N 2.394 122.879 120.500 -0.025 0.000 2.679 4 R HA 0.304 4.677 4.340 0.056 0.000 0.268 4 R C -2.486 173.766 176.300 -0.080 0.000 1.044 4 R CA -1.374 54.712 56.100 -0.024 0.000 1.105 4 R CB -0.281 30.021 30.300 0.003 0.000 0.989 4 R HN 0.215 nan 8.270 nan 0.000 0.447 5 P HA 0.043 nan 4.420 nan 0.000 0.265 5 P C -0.681 176.305 177.300 -0.523 0.000 1.193 5 P CA 0.032 62.945 63.100 -0.311 0.000 0.765 5 P CB 0.622 32.178 31.700 -0.241 0.000 0.823 6 R N 2.327 122.451 120.500 -0.626 0.000 2.604 6 R HA 0.672 5.046 4.340 0.056 0.000 0.287 6 R C -1.200 174.597 176.300 -0.838 0.000 0.970 6 R CA -0.517 55.272 56.100 -0.517 0.000 0.946 6 R CB 0.433 30.581 30.300 -0.254 0.000 1.127 6 R HN 0.314 nan 8.270 nan 0.000 0.473 7 F N 3.791 123.730 119.950 -0.019 0.000 2.539 7 F HA 0.434 4.994 4.527 0.054 0.000 0.328 7 F C -0.862 174.912 175.800 -0.044 0.000 1.148 7 F CA -0.875 57.106 58.000 -0.032 0.000 0.940 7 F CB 1.502 40.552 39.000 0.084 0.000 1.194 7 F HN 0.184 nan 8.300 nan 0.000 0.438 8 L N 3.503 124.710 121.223 -0.028 0.000 2.341 8 L HA 0.674 5.047 4.340 0.056 0.000 0.278 8 L C -0.879 176.003 176.870 0.020 0.000 1.005 8 L CA -0.515 54.318 54.840 -0.013 0.000 0.818 8 L CB 1.720 43.739 42.059 -0.067 0.000 1.259 8 L HN 0.647 nan 8.230 nan 0.000 0.418 9 Q N 3.375 123.238 119.800 0.106 0.000 2.331 9 Q HA 0.560 4.934 4.340 0.056 0.000 0.267 9 Q C -1.705 174.359 176.000 0.107 0.000 1.006 9 Q CA -0.215 55.681 55.803 0.155 0.000 0.818 9 Q CB 1.598 30.446 28.738 0.184 0.000 1.276 9 Q HN 0.699 nan 8.270 nan 0.000 0.450 10 Q N 2.525 122.385 119.800 0.099 0.000 2.375 10 Q HA 0.537 4.911 4.340 0.056 0.000 0.271 10 Q C -1.294 174.752 176.000 0.077 0.000 1.074 10 Q CA -0.869 54.981 55.803 0.077 0.000 0.808 10 Q CB 2.264 31.031 28.738 0.049 0.000 1.327 10 Q HN 0.620 nan 8.270 nan 0.000 0.441 11 D N 2.108 122.549 120.400 0.069 0.000 2.757 11 D HA 0.324 4.998 4.640 0.056 0.000 0.249 11 D C -1.076 175.186 176.300 -0.062 0.000 1.168 11 D CA -0.438 53.571 54.000 0.014 0.000 0.870 11 D CB 1.906 42.757 40.800 0.085 0.000 1.411 11 D HN 0.235 nan 8.370 nan 0.000 0.525 12 K N 2.213 122.517 120.400 -0.160 0.000 2.426 12 K HA 0.351 4.705 4.320 0.056 0.000 0.254 12 K C -1.162 175.295 176.600 -0.239 0.000 0.936 12 K CA -0.695 55.535 56.287 -0.096 0.000 0.801 12 K CB 1.946 34.441 32.500 -0.008 0.000 1.139 12 K HN 0.317 nan 8.250 nan 0.000 0.424 13 Y N 1.873 122.255 120.300 0.136 0.000 2.417 13 Y HA 0.181 4.766 4.550 0.058 0.000 0.336 13 Y C 0.039 176.063 175.900 0.208 0.000 0.961 13 Y CA -0.666 57.510 58.100 0.126 0.000 1.215 13 Y CB 1.130 39.675 38.460 0.140 0.000 1.120 13 Y HN 0.406 nan 8.280 nan 0.000 0.499 14 E N 2.631 122.932 120.200 0.168 0.000 2.191 14 E HA 0.500 4.884 4.350 0.056 0.000 0.278 14 E C -1.123 175.597 176.600 0.201 0.000 0.972 14 E CA -0.731 55.761 56.400 0.154 0.000 0.804 14 E CB 1.474 31.261 29.700 0.144 0.000 1.110 14 E HN 0.460 nan 8.360 nan 0.000 0.394 15 c N 3.285 121.929 118.600 0.073 0.000 2.316 15 c HA 0.288 4.892 4.570 0.056 0.000 0.324 15 c C -0.396 173.404 174.090 -0.483 0.000 1.226 15 c CA -0.704 55.559 56.329 -0.110 0.000 1.450 15 c CB -0.270 42.184 42.510 -0.094 0.000 2.123 15 c HN 0.688 nan 8.230 nan 0.000 0.454 16 H N 2.550 121.391 119.070 -0.380 0.000 2.488 16 H HA 0.412 5.002 4.556 0.056 0.000 0.322 16 H C -0.924 174.096 175.328 -0.512 0.000 1.078 16 H CA 0.094 55.953 56.048 -0.314 0.000 1.260 16 H CB 1.119 30.883 29.762 0.003 0.000 1.425 16 H HN 0.510 nan 8.280 nan 0.000 0.471 17 F N 3.080 122.933 119.950 -0.161 0.000 2.458 17 F HA 0.343 4.905 4.527 0.059 0.000 0.336 17 F C -0.445 175.104 175.800 -0.420 0.000 1.114 17 F CA -0.798 57.120 58.000 -0.137 0.000 0.987 17 F CB 1.088 40.044 39.000 -0.073 0.000 1.130 17 F HN 0.325 nan 8.300 nan 0.000 0.458 18 F N 1.103 121.158 119.950 0.175 0.000 2.518 18 F HA 0.394 4.953 4.527 0.054 0.000 0.323 18 F C -0.266 175.577 175.800 0.071 0.000 1.129 18 F CA -1.742 56.323 58.000 0.108 0.000 0.920 18 F CB 1.471 40.511 39.000 0.067 0.000 1.160 18 F HN 0.436 nan 8.300 nan 0.000 0.440 19 N N 2.261 121.074 118.700 0.188 0.000 2.586 19 N HA -0.027 4.747 4.740 0.056 0.000 0.282 19 N C 0.476 176.025 175.510 0.065 0.000 1.171 19 N CA 1.297 54.415 53.050 0.113 0.000 0.733 19 N CB -0.849 37.703 38.487 0.109 0.000 0.910 19 N HN 1.261 nan 8.380 nan 0.000 0.548 20 G N 0.737 109.557 108.800 0.033 0.000 2.550 20 G HA2 -0.359 3.634 3.960 0.056 0.000 0.277 20 G HA3 -0.359 3.634 3.960 0.056 0.000 0.277 20 G C 0.691 175.452 174.900 -0.232 0.000 1.190 20 G CA 1.149 46.202 45.100 -0.078 0.000 0.971 20 G HN 1.384 nan 8.290 nan 0.000 0.559 21 T N -1.909 112.484 114.554 -0.269 0.000 3.215 21 T HA 0.523 4.906 4.350 0.056 0.000 0.271 21 T C 1.322 176.026 174.700 0.005 0.000 1.012 21 T CA 1.109 63.114 62.100 -0.159 0.000 0.899 21 T CB 1.019 69.724 68.868 -0.272 0.000 1.089 21 T HN 0.705 nan 8.240 nan 0.000 0.552 22 E N 1.684 121.899 120.200 0.025 0.000 2.070 22 E HA -0.158 4.226 4.350 0.056 0.000 0.197 22 E C 1.029 177.670 176.600 0.069 0.000 1.004 22 E CA 0.797 57.224 56.400 0.045 0.000 0.805 22 E CB 0.215 29.948 29.700 0.054 0.000 0.744 22 E HN 0.465 nan 8.360 nan 0.000 0.451 23 R N 0.102 120.679 120.500 0.128 0.000 2.476 23 R HA 0.367 4.741 4.340 0.056 0.000 0.305 23 R C -1.796 174.642 176.300 0.229 0.000 0.965 23 R CA -0.414 55.761 56.100 0.124 0.000 0.867 23 R CB 1.735 32.067 30.300 0.053 0.000 1.176 23 R HN -0.068 nan 8.270 nan 0.000 0.447 24 V N 4.592 124.592 119.914 0.143 0.000 2.604 24 V HA 0.547 4.701 4.120 0.056 0.000 0.305 24 V C -0.462 175.694 176.094 0.102 0.000 1.043 24 V CA -0.907 61.450 62.300 0.095 0.000 0.888 24 V CB 1.939 33.782 31.823 0.034 0.000 0.995 24 V HN 0.714 nan 8.190 nan 0.000 0.429 25 R N 3.340 123.915 120.500 0.127 0.000 2.451 25 R HA 0.513 4.886 4.340 0.056 0.000 0.307 25 R C -1.673 174.753 176.300 0.211 0.000 0.965 25 R CA -0.515 55.673 56.100 0.146 0.000 0.865 25 R CB 1.237 31.599 30.300 0.104 0.000 1.174 25 R HN 0.615 nan 8.270 nan 0.000 0.455 26 F N 5.505 125.523 119.950 0.113 0.000 2.394 26 F HA 0.552 5.112 4.527 0.056 0.000 0.340 26 F C -1.524 174.411 175.800 0.226 0.000 1.105 26 F CA -0.777 57.341 58.000 0.197 0.000 1.124 26 F CB 1.008 40.148 39.000 0.234 0.000 1.145 26 F HN 0.445 nan 8.300 nan 0.000 0.505 27 L N 6.491 127.313 121.223 -0.667 0.000 2.464 27 L HA 0.358 4.731 4.340 0.056 0.000 0.266 27 L C -1.593 174.933 176.870 -0.574 0.000 0.965 27 L CA -0.451 54.101 54.840 -0.479 0.000 0.833 27 L CB 1.713 43.682 42.059 -0.150 0.000 1.296 27 L HN 0.755 nan 8.230 nan 0.000 0.405 28 H N 4.956 123.744 119.070 -0.470 0.000 2.551 28 H HA 0.565 5.163 4.556 0.070 0.000 0.321 28 H C -0.939 174.274 175.328 -0.192 0.000 1.028 28 H CA -0.875 54.976 56.048 -0.328 0.000 1.215 28 H CB 0.922 30.666 29.762 -0.031 0.000 1.414 28 H HN 0.568 nan 8.280 nan 0.000 0.480 29 R N 3.966 124.392 120.500 -0.123 0.000 2.393 29 R HA 0.130 4.504 4.340 0.056 0.000 0.315 29 R C -1.070 175.129 176.300 -0.169 0.000 0.952 29 R CA -0.747 55.256 56.100 -0.163 0.000 0.842 29 R CB 1.574 31.829 30.300 -0.075 0.000 1.163 29 R HN 0.642 nan 8.270 nan 0.000 0.450 30 D N 4.383 124.668 120.400 -0.191 0.000 2.256 30 D HA 0.311 4.985 4.640 0.056 0.000 0.240 30 D C -0.833 175.479 176.300 0.021 0.000 1.062 30 D CA -0.473 53.494 54.000 -0.056 0.000 0.832 30 D CB 1.136 41.915 40.800 -0.035 0.000 1.135 30 D HN 0.353 nan 8.370 nan 0.000 0.484 31 I N 3.981 124.589 120.570 0.063 0.000 2.436 31 I HA 0.194 4.398 4.170 0.056 0.000 0.289 31 I C -1.013 175.193 176.117 0.148 0.000 1.010 31 I CA -0.976 60.375 61.300 0.085 0.000 1.098 31 I CB 1.829 39.855 38.000 0.043 0.000 1.266 31 I HN 0.298 nan 8.210 nan 0.000 0.434 32 Y N 7.845 128.170 120.300 0.041 0.000 2.331 32 Y HA 0.413 4.999 4.550 0.061 0.000 0.338 32 Y C 0.781 176.714 175.900 0.056 0.000 0.976 32 Y CA -0.291 57.844 58.100 0.058 0.000 1.137 32 Y CB 0.316 38.812 38.460 0.060 0.000 1.172 32 Y HN 0.765 nan 8.280 nan 0.000 0.478 33 N N 2.730 121.132 118.700 -0.497 0.000 2.453 33 N HA -0.371 4.402 4.740 0.056 0.000 0.177 33 N C 0.538 175.953 175.510 -0.158 0.000 0.529 33 N CA 2.050 54.869 53.050 -0.385 0.000 1.553 33 N CB -0.871 37.322 38.487 -0.490 0.000 1.408 33 N HN 0.831 nan 8.380 nan 0.000 0.400 34 Q N 1.581 121.319 119.800 -0.103 0.000 2.118 34 Q HA 0.226 4.600 4.340 0.056 0.000 0.219 34 Q C -1.059 174.939 176.000 -0.004 0.000 0.794 34 Q CA 0.115 55.894 55.803 -0.041 0.000 1.035 34 Q CB 0.594 29.309 28.738 -0.038 0.000 1.177 34 Q HN 0.435 nan 8.270 nan 0.000 0.478 35 E N 1.478 121.692 120.200 0.022 0.000 2.145 35 E HA 0.131 4.515 4.350 0.056 0.000 0.270 35 E C -1.157 175.486 176.600 0.070 0.000 0.906 35 E CA -0.323 56.109 56.400 0.053 0.000 0.761 35 E CB 1.651 31.399 29.700 0.081 0.000 1.116 35 E HN 0.149 nan 8.360 nan 0.000 0.408 36 E N 4.012 124.239 120.200 0.045 0.000 2.299 36 E HA -0.060 4.324 4.350 0.056 0.000 0.272 36 E C 0.017 176.647 176.600 0.049 0.000 1.043 36 E CA 0.078 56.501 56.400 0.037 0.000 0.895 36 E CB 0.511 30.218 29.700 0.012 0.000 1.011 36 E HN 0.613 nan 8.360 nan 0.000 0.432 37 D N 4.503 124.940 120.400 0.061 0.000 2.423 37 D HA 0.035 4.709 4.640 0.056 0.000 0.212 37 D C 0.310 176.645 176.300 0.059 0.000 1.060 37 D CA -0.217 53.822 54.000 0.064 0.000 0.872 37 D CB 0.372 41.220 40.800 0.080 0.000 1.012 37 D HN 0.280 nan 8.370 nan 0.000 0.503 38 L N 0.423 121.675 121.223 0.048 0.000 2.434 38 L HA 0.534 4.908 4.340 0.056 0.000 0.260 38 L C -1.608 175.273 176.870 0.019 0.000 0.983 38 L CA -0.603 54.286 54.840 0.081 0.000 0.820 38 L CB 2.604 44.743 42.059 0.133 0.000 1.361 38 L HN -0.035 nan 8.230 nan 0.000 0.410 39 R N 3.474 124.012 120.500 0.063 0.000 2.626 39 R HA 0.511 4.884 4.340 0.056 0.000 0.274 39 R C -2.278 173.961 176.300 -0.102 0.000 1.031 39 R CA -0.612 55.458 56.100 -0.050 0.000 0.898 39 R CB 1.655 31.914 30.300 -0.069 0.000 1.222 39 R HN 0.630 nan 8.270 nan 0.000 0.455 40 F N 3.962 123.676 119.950 -0.393 0.000 2.445 40 F HA 0.351 4.905 4.527 0.045 0.000 0.348 40 F C -1.112 174.516 175.800 -0.288 0.000 1.125 40 F CA -0.716 56.954 58.000 -0.551 0.000 0.983 40 F CB 1.307 39.703 39.000 -1.006 0.000 1.198 40 F HN 0.421 nan 8.300 nan 0.000 0.436 41 D N 3.489 123.481 120.400 -0.680 0.000 2.280 41 D HA 0.131 4.804 4.640 0.056 0.000 0.236 41 D C 1.052 176.999 176.300 -0.587 0.000 1.082 41 D CA 0.099 53.834 54.000 -0.442 0.000 0.834 41 D CB 1.999 42.619 40.800 -0.300 0.000 1.100 41 D HN 0.625 nan 8.370 nan 0.000 0.486 42 S N 2.851 118.439 115.700 -0.188 0.000 2.420 42 S HA -0.212 4.292 4.470 0.056 0.000 0.237 42 S C 1.027 175.566 174.600 -0.101 0.000 1.023 42 S CA 0.931 59.136 58.200 0.008 0.000 0.991 42 S CB 0.028 63.400 63.200 0.287 0.000 0.792 42 S HN 0.474 nan 8.310 nan 0.000 0.488 43 D N 0.913 121.232 120.400 -0.136 0.000 2.312 43 D HA 0.072 4.745 4.640 0.056 0.000 0.211 43 D C 1.828 178.041 176.300 -0.145 0.000 0.964 43 D CA 0.599 54.528 54.000 -0.117 0.000 0.877 43 D CB 0.001 40.732 40.800 -0.115 0.000 0.924 43 D HN 0.439 nan 8.370 nan 0.000 0.515 44 V N -0.704 119.069 119.914 -0.235 0.000 2.795 44 V HA 0.224 4.378 4.120 0.056 0.000 0.243 44 V C 1.964 177.938 176.094 -0.201 0.000 1.069 44 V CA 1.078 63.251 62.300 -0.213 0.000 1.089 44 V CB 0.186 31.861 31.823 -0.247 0.000 0.756 44 V HN 0.321 nan 8.190 nan 0.000 0.471 45 G N 1.126 109.729 108.800 -0.328 0.000 2.213 45 G HA2 -0.218 3.776 3.960 0.056 0.000 0.236 45 G HA3 -0.218 3.776 3.960 0.056 0.000 0.236 45 G C 0.098 174.992 174.900 -0.010 0.000 0.991 45 G CA 0.363 45.385 45.100 -0.131 0.000 0.629 45 G HN 0.708 nan 8.290 nan 0.000 0.517 46 E N -1.170 118.925 120.200 -0.175 0.000 2.430 46 E HA 0.650 5.034 4.350 0.056 0.000 0.279 46 E C -1.020 175.634 176.600 0.089 0.000 1.003 46 E CA -1.411 55.084 56.400 0.158 0.000 0.801 46 E CB 0.911 30.725 29.700 0.189 0.000 1.313 46 E HN 0.117 nan 8.360 nan 0.000 0.459 47 Y N 0.603 121.126 120.300 0.371 0.000 2.411 47 Y HA 0.344 4.913 4.550 0.031 0.000 0.333 47 Y C 0.405 176.404 175.900 0.164 0.000 1.186 47 Y CA 0.315 58.608 58.100 0.322 0.000 1.381 47 Y CB 0.987 39.704 38.460 0.428 0.000 1.273 47 Y HN 0.245 nan 8.280 nan 0.000 0.546 48 R N 1.496 122.141 120.500 0.242 0.000 2.548 48 R HA 0.616 4.990 4.340 0.056 0.000 0.280 48 R C -1.229 175.147 176.300 0.128 0.000 1.061 48 R CA -1.082 55.103 56.100 0.142 0.000 0.915 48 R CB 1.752 32.082 30.300 0.051 0.000 1.210 48 R HN 0.725 nan 8.270 nan 0.000 0.442 49 A N 2.089 124.975 122.820 0.111 0.000 2.450 49 A HA 0.169 4.523 4.320 0.056 0.000 0.255 49 A C 0.919 178.534 177.584 0.052 0.000 1.096 49 A CA -0.328 51.760 52.037 0.086 0.000 0.778 49 A CB 0.903 19.946 19.000 0.072 0.000 1.031 49 A HN 0.619 nan 8.150 nan 0.000 0.494 50 V N 2.755 122.695 119.914 0.043 0.000 2.992 50 V HA 0.128 4.281 4.120 0.056 0.000 0.250 50 V C 1.016 177.127 176.094 0.028 0.000 1.090 50 V CA 2.244 64.560 62.300 0.026 0.000 1.101 50 V CB -0.314 31.519 31.823 0.017 0.000 0.743 50 V HN 1.156 nan 8.190 nan 0.000 0.468 51 T N -3.747 110.829 114.554 0.036 0.000 2.901 51 T HA 0.420 4.804 4.350 0.056 0.000 0.293 51 T C 0.608 175.327 174.700 0.031 0.000 1.084 51 T CA -0.054 62.067 62.100 0.035 0.000 1.008 51 T CB 1.714 70.609 68.868 0.045 0.000 1.170 51 T HN 0.270 nan 8.240 nan 0.000 0.509 52 E N 0.201 120.415 120.200 0.024 0.000 2.130 52 E HA -0.113 4.271 4.350 0.056 0.000 0.196 52 E C 1.887 178.491 176.600 0.006 0.000 0.998 52 E CA 1.213 57.622 56.400 0.014 0.000 0.806 52 E CB -0.416 29.290 29.700 0.010 0.000 0.738 52 E HN 0.508 nan 8.360 nan 0.000 0.459 53 L N 0.106 121.332 121.223 0.005 0.000 2.187 53 L HA -0.129 4.245 4.340 0.056 0.000 0.213 53 L C 2.314 179.177 176.870 -0.010 0.000 1.100 53 L CA 1.098 55.925 54.840 -0.022 0.000 0.765 53 L CB -0.337 41.700 42.059 -0.035 0.000 0.904 53 L HN 0.261 nan 8.230 nan 0.000 0.437 54 G N -1.310 107.505 108.800 0.024 0.000 2.777 54 G HA2 -0.117 3.877 3.960 0.056 0.000 0.211 54 G HA3 -0.117 3.877 3.960 0.056 0.000 0.211 54 G C 1.583 176.517 174.900 0.055 0.000 1.149 54 G CA -0.140 44.991 45.100 0.051 0.000 0.785 54 G HN 0.198 nan 8.290 nan 0.000 0.536 55 R N 0.968 121.488 120.500 0.034 0.000 2.112 55 R HA -0.119 4.255 4.340 0.056 0.000 0.242 55 R C -0.232 176.078 176.300 0.018 0.000 1.137 55 R CA 2.023 58.142 56.100 0.031 0.000 0.944 55 R CB -0.775 29.534 30.300 0.015 0.000 0.857 55 R HN 0.270 nan 8.270 nan 0.000 0.435 56 P HA -0.137 nan 4.420 nan 0.000 0.215 56 P C 0.317 177.579 177.300 -0.064 0.000 1.153 56 P CA 1.491 64.563 63.100 -0.047 0.000 0.853 56 P CB -0.049 31.604 31.700 -0.078 0.000 0.788 57 D N -0.594 119.782 120.400 -0.041 0.000 2.097 57 D HA -0.108 4.566 4.640 0.056 0.000 0.197 57 D C 2.044 178.354 176.300 0.017 0.000 0.984 57 D CA 1.534 55.498 54.000 -0.061 0.000 0.826 57 D CB -0.844 40.028 40.800 0.121 0.000 0.973 57 D HN 0.045 nan 8.370 nan 0.000 0.460 58 A N 1.339 124.242 122.820 0.138 0.000 1.917 58 A HA -0.256 4.098 4.320 0.056 0.000 0.219 58 A C 2.097 179.773 177.584 0.154 0.000 1.182 58 A CA 1.765 53.939 52.037 0.228 0.000 0.633 58 A CB -0.636 18.494 19.000 0.218 0.000 0.819 58 A HN 0.234 nan 8.150 nan 0.000 0.448 59 E N -1.935 118.308 120.200 0.072 0.000 2.077 59 E HA -0.196 4.187 4.350 0.056 0.000 0.193 59 E C 1.926 178.525 176.600 -0.001 0.000 0.989 59 E CA 1.478 57.904 56.400 0.043 0.000 0.800 59 E CB -0.310 29.404 29.700 0.022 0.000 0.746 59 E HN 0.791 nan 8.360 nan 0.000 0.452 60 Y N -0.024 120.140 120.300 -0.226 0.000 2.109 60 Y HA -0.228 4.345 4.550 0.039 0.000 0.285 60 Y C 1.754 177.444 175.900 -0.350 0.000 1.131 60 Y CA 1.616 59.483 58.100 -0.388 0.000 1.121 60 Y CB -0.614 37.432 38.460 -0.691 0.000 0.987 60 Y HN 0.076 nan 8.280 nan 0.000 0.495 61 W N 0.880 122.051 121.300 -0.215 0.000 2.342 61 W HA -0.257 4.425 4.660 0.037 0.000 0.297 61 W C 2.255 178.726 176.519 -0.080 0.000 1.213 61 W CA 0.864 58.009 57.345 -0.333 0.000 1.251 61 W CB -0.456 28.722 29.460 -0.470 0.000 1.136 61 W HN 0.091 nan 8.180 nan 0.000 0.526 62 N N 0.143 118.991 118.700 0.246 0.000 2.166 62 N HA -0.155 4.619 4.740 0.056 0.000 0.186 62 N C 1.767 177.347 175.510 0.116 0.000 1.019 62 N CA 1.904 55.111 53.050 0.261 0.000 0.856 62 N CB -1.029 37.598 38.487 0.233 0.000 0.993 62 N HN 0.110 nan 8.380 nan 0.000 0.426 63 S N 0.214 115.901 115.700 -0.022 0.000 2.595 63 S HA -0.016 4.487 4.470 0.056 0.000 0.235 63 S C 0.474 175.015 174.600 -0.099 0.000 0.974 63 S CA 0.346 58.504 58.200 -0.070 0.000 0.942 63 S CB -0.019 63.106 63.200 -0.125 0.000 0.766 63 S HN 0.091 nan 8.310 nan 0.000 0.536 64 Q N 1.156 120.920 119.800 -0.060 0.000 2.834 64 Q HA 0.371 4.745 4.340 0.056 0.000 0.271 64 Q C 1.342 177.427 176.000 0.142 0.000 1.196 64 Q CA 0.229 56.033 55.803 0.002 0.000 1.063 64 Q CB 0.624 29.357 28.738 -0.009 0.000 1.265 64 Q HN 0.614 nan 8.270 nan 0.000 0.526 65 K N 1.666 122.121 120.400 0.093 0.000 2.049 65 K HA -0.288 4.066 4.320 0.056 0.000 0.219 65 K C 1.346 178.010 176.600 0.107 0.000 1.056 65 K CA 2.361 58.708 56.287 0.099 0.000 0.946 65 K CB -0.727 31.811 32.500 0.063 0.000 0.723 65 K HN 0.345 nan 8.250 nan 0.000 0.453 66 D N -0.842 119.618 120.400 0.101 0.000 2.108 66 D HA -0.123 4.550 4.640 0.056 0.000 0.190 66 D C 1.739 178.103 176.300 0.107 0.000 0.995 66 D CA 1.590 55.644 54.000 0.089 0.000 0.834 66 D CB -0.563 40.292 40.800 0.091 0.000 0.967 66 D HN 0.492 nan 8.370 nan 0.000 0.446 67 F N 0.674 120.637 119.950 0.022 0.000 2.091 67 F HA -0.211 4.348 4.527 0.052 0.000 0.299 67 F C 2.142 177.945 175.800 0.006 0.000 1.103 67 F CA 0.976 58.980 58.000 0.006 0.000 1.228 67 F CB -0.325 38.708 39.000 0.056 0.000 0.984 67 F HN -0.032 nan 8.300 nan 0.000 0.477 68 L N 0.745 122.100 121.223 0.221 0.000 2.079 68 L HA -0.197 4.177 4.340 0.056 0.000 0.210 68 L C 2.293 179.165 176.870 0.004 0.000 1.081 68 L CA 1.809 56.746 54.840 0.162 0.000 0.752 68 L CB -0.927 41.297 42.059 0.276 0.000 0.896 68 L HN 0.109 nan 8.230 nan 0.000 0.433 69 E N -0.456 119.743 120.200 -0.001 0.000 2.072 69 E HA -0.232 4.152 4.350 0.056 0.000 0.191 69 E C 1.906 178.433 176.600 -0.121 0.000 0.985 69 E CA 1.179 57.564 56.400 -0.025 0.000 0.801 69 E CB -0.429 29.267 29.700 -0.006 0.000 0.750 69 E HN 0.564 nan 8.360 nan 0.000 0.452 70 D N 0.667 120.940 120.400 -0.211 0.000 2.106 70 D HA -0.177 4.497 4.640 0.056 0.000 0.191 70 D C 1.795 177.841 176.300 -0.423 0.000 0.997 70 D CA 0.942 54.757 54.000 -0.309 0.000 0.834 70 D CB 0.152 40.716 40.800 -0.394 0.000 0.956 70 D HN -0.038 nan 8.370 nan 0.000 0.448 71 R N 0.390 120.529 120.500 -0.602 0.000 2.200 71 R HA -0.036 4.338 4.340 0.056 0.000 0.234 71 R C 2.365 178.402 176.300 -0.438 0.000 1.127 71 R CA 0.526 56.176 56.100 -0.750 0.000 0.989 71 R CB -0.485 29.096 30.300 -1.197 0.000 0.869 71 R HN 0.322 nan 8.270 nan 0.000 0.459 72 R N -0.318 120.093 120.500 -0.147 0.000 2.236 72 R HA 0.098 4.472 4.340 0.056 0.000 0.208 72 R C 1.628 177.923 176.300 -0.009 0.000 1.036 72 R CA 0.888 57.044 56.100 0.093 0.000 1.001 72 R CB 0.156 30.532 30.300 0.127 0.000 0.896 72 R HN 0.088 nan 8.270 nan 0.000 0.464 73 A N 0.150 122.897 122.820 -0.121 0.000 2.308 73 A HA 0.299 4.653 4.320 0.056 0.000 0.217 73 A C 1.964 179.447 177.584 -0.169 0.000 1.216 73 A CA 0.504 52.475 52.037 -0.110 0.000 0.864 73 A CB 0.079 19.016 19.000 -0.105 0.000 0.902 73 A HN 0.277 nan 8.150 nan 0.000 0.499 74 A N 0.550 123.165 122.820 -0.341 0.000 1.908 74 A HA -0.096 4.258 4.320 0.056 0.000 0.218 74 A C 2.238 179.691 177.584 -0.218 0.000 1.181 74 A CA 2.144 53.877 52.037 -0.507 0.000 0.627 74 A CB -1.347 16.782 19.000 -1.451 0.000 0.818 74 A HN 1.160 nan 8.150 nan 0.000 0.445 75 V N -1.817 118.034 119.914 -0.105 0.000 2.527 75 V HA -0.295 3.858 4.120 0.056 0.000 0.255 75 V C 1.564 177.702 176.094 0.073 0.000 1.081 75 V CA 2.567 64.909 62.300 0.068 0.000 1.092 75 V CB -0.788 31.099 31.823 0.106 0.000 0.673 75 V HN 0.505 nan 8.190 nan 0.000 0.470 76 D N 0.727 121.148 120.400 0.035 0.000 2.652 76 D HA -0.018 4.656 4.640 0.056 0.000 0.261 76 D C 2.516 178.858 176.300 0.070 0.000 1.024 76 D CA 1.957 55.991 54.000 0.057 0.000 0.958 76 D CB -0.398 40.421 40.800 0.033 0.000 1.113 76 D HN 0.682 nan 8.370 nan 0.000 0.471 77 T N -1.358 113.208 114.554 0.020 0.000 2.915 77 T HA -0.170 4.213 4.350 0.056 0.000 0.269 77 T C 1.855 176.595 174.700 0.066 0.000 1.071 77 T CA 0.887 62.993 62.100 0.010 0.000 1.132 77 T CB -0.211 68.617 68.868 -0.066 0.000 0.878 77 T HN 0.106 nan 8.240 nan 0.000 0.479 78 Y N 0.193 120.449 120.300 -0.073 0.000 2.453 78 Y HA 0.271 4.856 4.550 0.059 0.000 0.273 78 Y C 2.619 178.607 175.900 0.146 0.000 1.130 78 Y CA -0.474 57.609 58.100 -0.028 0.000 1.271 78 Y CB -0.418 37.935 38.460 -0.178 0.000 1.253 78 Y HN 0.217 nan 8.280 nan 0.000 0.512 79 c N 1.840 120.473 118.600 0.054 0.000 2.413 79 c HA -0.162 4.441 4.570 0.056 0.000 0.278 79 c C 2.700 177.011 174.090 0.367 0.000 1.224 79 c CA 1.709 58.125 56.329 0.144 0.000 1.732 79 c CB -1.252 41.350 42.510 0.152 0.000 2.050 79 c HN 0.532 nan 8.230 nan 0.000 0.463 80 R N -0.534 120.142 120.500 0.294 0.000 2.096 80 R HA -0.143 4.230 4.340 0.056 0.000 0.235 80 R C 2.089 178.493 176.300 0.174 0.000 1.127 80 R CA 1.732 57.980 56.100 0.246 0.000 0.968 80 R CB -0.629 29.759 30.300 0.146 0.000 0.861 80 R HN 0.733 nan 8.270 nan 0.000 0.440 81 H N 1.267 120.384 119.070 0.079 0.000 2.267 81 H HA -0.082 4.508 4.556 0.056 0.000 0.297 81 H C 1.792 177.135 175.328 0.024 0.000 1.080 81 H CA 2.054 58.127 56.048 0.043 0.000 1.278 81 H CB -0.023 29.757 29.762 0.030 0.000 1.365 81 H HN 0.078 nan 8.280 nan 0.000 0.489 82 N N -0.408 118.352 118.700 0.099 0.000 2.166 82 N HA -0.192 4.581 4.740 0.056 0.000 0.186 82 N C 1.737 177.191 175.510 -0.093 0.000 1.019 82 N CA 1.279 54.330 53.050 0.002 0.000 0.856 82 N CB -0.683 37.777 38.487 -0.045 0.000 0.993 82 N HN 0.474 nan 8.380 nan 0.000 0.426 83 Y N 1.334 121.514 120.300 -0.200 0.000 2.181 83 Y HA -0.079 4.505 4.550 0.056 0.000 0.288 83 Y C 2.319 178.023 175.900 -0.327 0.000 1.146 83 Y CA 1.774 59.623 58.100 -0.418 0.000 1.164 83 Y CB -0.637 37.388 38.460 -0.726 0.000 0.982 83 Y HN 0.023 nan 8.280 nan 0.000 0.515 84 G N -0.826 107.963 108.800 -0.017 0.000 2.408 84 G HA2 -0.198 3.796 3.960 0.056 0.000 0.217 84 G HA3 -0.198 3.796 3.960 0.056 0.000 0.217 84 G C 1.695 176.482 174.900 -0.189 0.000 1.150 84 G CA 1.176 46.231 45.100 -0.076 0.000 0.776 84 G HN 0.353 nan 8.290 nan 0.000 0.542 85 V N 1.151 120.925 119.914 -0.234 0.000 2.358 85 V HA -0.014 4.140 4.120 0.056 0.000 0.246 85 V C 2.919 178.919 176.094 -0.156 0.000 1.047 85 V CA 2.084 64.284 62.300 -0.167 0.000 1.035 85 V CB -0.643 31.099 31.823 -0.135 0.000 0.658 85 V HN 0.444 nan 8.190 nan 0.000 0.452 86 G N -1.419 107.171 108.800 -0.350 0.000 2.838 86 G HA2 -0.081 3.913 3.960 0.056 0.000 0.210 86 G HA3 -0.081 3.913 3.960 0.056 0.000 0.210 86 G C 1.342 175.657 174.900 -0.975 0.000 1.153 86 G CA 0.492 45.126 45.100 -0.776 0.000 0.778 86 G HN 0.521 nan 8.290 nan 0.000 0.539 87 E N 1.861 121.628 120.200 -0.722 0.000 2.086 87 E HA -0.308 4.075 4.350 0.056 0.000 0.205 87 E C 2.677 179.004 176.600 -0.455 0.000 1.027 87 E CA 2.070 58.063 56.400 -0.678 0.000 0.830 87 E CB -0.246 29.147 29.700 -0.513 0.000 0.751 87 E HN 0.489 nan 8.360 nan 0.000 0.456 88 S N 0.299 115.820 115.700 -0.298 0.000 2.374 88 S HA -0.217 4.286 4.470 0.056 0.000 0.227 88 S C 1.675 176.232 174.600 -0.072 0.000 1.037 88 S CA 1.690 59.821 58.200 -0.116 0.000 1.024 88 S CB -0.802 62.409 63.200 0.018 0.000 0.861 88 S HN 0.507 nan 8.310 nan 0.000 0.456 89 F N 1.399 121.239 119.950 -0.184 0.000 2.654 89 F HA 0.541 5.102 4.527 0.056 0.000 0.303 89 F C 1.331 176.969 175.800 -0.270 0.000 1.099 89 F CA -0.074 57.789 58.000 -0.229 0.000 1.270 89 F CB -0.386 38.445 39.000 -0.281 0.000 1.024 89 F HN 0.343 nan 8.300 nan 0.000 0.548 90 T N -3.722 110.546 114.554 -0.477 0.000 3.400 90 T HA 0.120 4.504 4.350 0.056 0.000 0.228 90 T C 1.524 176.198 174.700 -0.044 0.000 0.992 90 T CA 0.841 62.805 62.100 -0.225 0.000 1.222 90 T CB -0.774 67.900 68.868 -0.323 0.000 1.236 90 T HN -0.051 nan 8.240 nan 0.000 0.357 91 V N 2.579 122.372 119.914 -0.203 0.000 2.392 91 V HA -0.144 4.009 4.120 0.056 0.000 0.249 91 V C 2.488 178.572 176.094 -0.016 0.000 1.059 91 V CA 2.098 64.329 62.300 -0.115 0.000 1.051 91 V CB -0.922 30.732 31.823 -0.281 0.000 0.658 91 V HN 0.573 nan 8.190 nan 0.000 0.455 92 Q N -0.672 119.093 119.800 -0.059 0.000 2.320 92 Q HA 0.088 4.461 4.340 0.056 0.000 0.201 92 Q C 1.084 177.118 176.000 0.056 0.000 0.910 92 Q CA -0.225 55.579 55.803 0.001 0.000 0.946 92 Q CB 0.147 28.867 28.738 -0.030 0.000 1.062 92 Q HN 0.519 nan 8.270 nan 0.000 0.503 93 R N 1.555 122.111 120.500 0.093 0.000 2.537 93 R HA 0.164 4.538 4.340 0.056 0.000 0.280 93 R C -0.705 175.772 176.300 0.294 0.000 1.058 93 R CA 0.412 56.584 56.100 0.120 0.000 1.057 93 R CB 0.486 30.768 30.300 -0.030 0.000 0.973 93 R HN 0.008 nan 8.270 nan 0.000 0.438 94 R N 3.229 123.877 120.500 0.246 0.000 2.508 94 R HA 0.333 4.707 4.340 0.056 0.000 0.283 94 R C -1.721 174.744 176.300 0.274 0.000 1.120 94 R CA -0.736 55.553 56.100 0.314 0.000 0.958 94 R CB 2.431 32.857 30.300 0.209 0.000 1.215 94 R HN 0.333 nan 8.270 nan 0.000 0.427 95 V N 2.434 122.566 119.914 0.364 0.000 2.525 95 V HA 0.247 4.400 4.120 0.056 0.000 0.299 95 V C -0.061 176.163 176.094 0.217 0.000 1.034 95 V CA -0.942 61.510 62.300 0.254 0.000 0.863 95 V CB 1.973 33.943 31.823 0.245 0.000 0.999 95 V HN 0.682 nan 8.190 nan 0.000 0.423 96 E N 5.133 125.414 120.200 0.135 0.000 2.384 96 E HA 0.204 4.588 4.350 0.056 0.000 0.266 96 E C -2.365 174.250 176.600 0.026 0.000 1.012 96 E CA -1.354 55.080 56.400 0.056 0.000 0.901 96 E CB 0.846 30.583 29.700 0.061 0.000 0.967 96 E HN 0.449 nan 8.360 nan 0.000 0.435 97 P HA 0.041 nan 4.420 nan 0.000 0.275 97 P C -0.721 176.602 177.300 0.037 0.000 1.228 97 P CA -0.137 62.975 63.100 0.020 0.000 0.786 97 P CB 0.544 32.128 31.700 -0.193 0.000 0.927 98 K N 2.968 123.419 120.400 0.085 0.000 2.281 98 K HA 0.320 4.673 4.320 0.056 0.000 0.272 98 K C -1.281 175.358 176.600 0.065 0.000 1.048 98 K CA -0.532 55.794 56.287 0.065 0.000 0.898 98 K CB 0.541 33.084 32.500 0.072 0.000 1.128 98 K HN 0.189 nan 8.250 nan 0.000 0.460 99 V N 3.819 123.756 119.914 0.038 0.000 2.427 99 V HA 0.489 4.643 4.120 0.056 0.000 0.286 99 V C 0.167 176.297 176.094 0.060 0.000 1.034 99 V CA -0.693 61.624 62.300 0.029 0.000 0.893 99 V CB 1.432 33.240 31.823 -0.024 0.000 0.982 99 V HN 0.907 nan 8.190 nan 0.000 0.452 100 T N 1.357 115.969 114.554 0.097 0.000 2.916 100 T HA 0.787 5.171 4.350 0.056 0.000 0.305 100 T C -1.063 173.755 174.700 0.197 0.000 1.119 100 T CA -0.712 61.486 62.100 0.164 0.000 1.008 100 T CB 1.820 70.813 68.868 0.208 0.000 1.129 100 T HN 0.302 nan 8.240 nan 0.000 0.480 101 V N 3.467 123.518 119.914 0.228 0.000 2.604 101 V HA 0.855 5.009 4.120 0.056 0.000 0.305 101 V C -1.252 174.995 176.094 0.255 0.000 1.043 101 V CA -0.843 61.553 62.300 0.159 0.000 0.888 101 V CB 1.131 33.068 31.823 0.190 0.000 0.995 101 V HN 1.100 nan 8.190 nan 0.000 0.429 102 Y N 3.497 123.795 120.300 -0.003 0.000 2.620 102 Y HA 0.711 5.295 4.550 0.056 0.000 0.331 102 Y C -3.212 172.590 175.900 -0.164 0.000 1.173 102 Y CA -2.782 55.296 58.100 -0.036 0.000 1.076 102 Y CB 1.465 39.948 38.460 0.038 0.000 1.336 102 Y HN 0.434 nan 8.280 nan 0.000 0.459 103 P HA 0.265 nan 4.420 nan 0.000 0.276 103 P C -0.152 177.142 177.300 -0.011 0.000 1.230 103 P CA 0.286 63.268 63.100 -0.197 0.000 0.776 103 P CB 1.286 32.925 31.700 -0.102 0.000 0.888 104 A N 4.747 127.510 122.820 -0.095 0.000 2.584 104 A HA -0.075 4.279 4.320 0.056 0.000 0.239 104 A C 1.430 179.051 177.584 0.062 0.000 1.043 104 A CA 0.176 52.215 52.037 0.004 0.000 0.756 104 A CB -0.329 18.641 19.000 -0.050 0.000 0.963 104 A HN 0.481 nan 8.150 nan 0.000 0.511 105 R N 0.943 121.508 120.500 0.110 0.000 2.323 105 R HA 0.018 4.391 4.340 0.056 0.000 0.198 105 R C -0.476 175.851 176.300 0.044 0.000 0.988 105 R CA 0.717 56.864 56.100 0.078 0.000 1.041 105 R CB -0.115 30.229 30.300 0.073 0.000 0.926 105 R HN 0.684 nan 8.270 nan 0.000 0.476 106 T N 1.595 116.169 114.554 0.032 0.000 3.143 106 T HA 0.213 4.597 4.350 0.056 0.000 0.312 106 T C -1.036 173.666 174.700 0.004 0.000 0.986 106 T CA -0.799 61.311 62.100 0.018 0.000 1.024 106 T CB 1.957 70.836 68.868 0.018 0.000 1.030 106 T HN 0.108 nan 8.240 nan 0.000 0.448 107 Q N 0.743 120.544 119.800 0.001 0.000 2.379 107 Q HA 0.744 5.117 4.340 0.056 0.000 0.278 107 Q C -1.067 174.932 176.000 -0.002 0.000 1.068 107 Q CA -1.284 54.514 55.803 -0.008 0.000 0.816 107 Q CB 1.911 30.639 28.738 -0.017 0.000 1.387 107 Q HN 0.602 nan 8.270 nan 0.000 0.413 108 T N -2.362 112.188 114.554 -0.006 0.000 2.855 108 T HA 0.746 5.129 4.350 0.056 0.000 0.281 108 T C 0.292 175.000 174.700 0.013 0.000 1.007 108 T CA -0.106 61.995 62.100 0.002 0.000 1.009 108 T CB 1.169 70.034 68.868 -0.005 0.000 0.983 108 T HN 1.760 nan 8.240 nan 0.000 0.455 109 L N -1.708 119.532 121.223 0.027 0.000 1.997 109 L HA 0.407 4.781 4.340 0.056 0.000 0.543 109 L C 0.025 176.929 176.870 0.057 0.000 1.001 109 L CA 0.242 55.118 54.840 0.060 0.000 1.210 109 L CB -2.339 nan 42.059 nan 0.000 1.886 109 L HN 1.856 nan 8.230 nan 0.000 0.996 110 Q N 0.330 120.151 119.800 0.035 0.000 2.815 110 Q HA 0.799 5.173 4.340 0.056 0.000 0.329 110 Q C 0.919 176.915 176.000 -0.008 0.000 1.037 110 Q CA 1.415 57.228 55.803 0.018 0.000 1.002 110 Q CB 0.055 nan 28.738 nan 0.000 1.274 110 Q HN 2.971 nan 8.270 nan 0.000 0.452 111 H N -2.049 117.003 119.070 -0.031 0.000 3.032 111 H HA 0.213 4.803 4.556 0.056 0.000 0.202 111 H C 0.634 175.874 175.328 -0.146 0.000 0.984 111 H CA 0.585 56.568 56.048 -0.109 0.000 0.921 111 H CB 0.101 nan 29.762 nan 0.000 0.990 111 H HN 0.643 nan 8.280 nan 0.000 0.622 112 H N 0.376 119.434 119.070 -0.020 0.000 2.490 112 H HA 0.463 5.052 4.556 0.056 0.000 0.354 112 H C -0.573 174.722 175.328 -0.056 0.000 1.365 112 H CA 0.070 56.095 56.048 -0.039 0.000 1.413 112 H CB 1.365 31.095 29.762 -0.053 0.000 1.631 112 H HN 0.663 nan 8.280 nan 0.000 0.607 113 N N 0.704 119.435 118.700 0.050 0.000 2.478 113 N HA 0.111 4.885 4.740 0.056 0.000 0.291 113 N C -1.686 173.697 175.510 -0.213 0.000 1.090 113 N CA -0.569 52.434 53.050 -0.077 0.000 0.911 113 N CB 1.488 39.925 38.487 -0.082 0.000 1.546 113 N HN 0.110 nan 8.380 nan 0.000 0.500 114 L N 4.508 125.604 121.223 -0.211 0.000 2.268 114 L HA 0.461 4.835 4.340 0.056 0.000 0.289 114 L C -1.308 175.324 176.870 -0.397 0.000 1.064 114 L CA -0.275 54.399 54.840 -0.277 0.000 0.824 114 L CB 0.434 42.385 42.059 -0.181 0.000 1.202 114 L HN 0.501 nan 8.230 nan 0.000 0.433 115 L N 5.746 126.625 121.223 -0.572 0.000 2.307 115 L HA 0.519 4.892 4.340 0.056 0.000 0.282 115 L C -0.339 176.267 176.870 -0.440 0.000 1.051 115 L CA -0.068 54.352 54.840 -0.700 0.000 0.804 115 L CB 1.806 43.221 42.059 -1.073 0.000 1.197 115 L HN 0.290 nan 8.230 nan 0.000 0.431 116 V N 2.230 121.890 119.914 -0.422 0.000 2.459 116 V HA 0.365 4.519 4.120 0.056 0.000 0.295 116 V C -0.480 175.487 176.094 -0.211 0.000 1.029 116 V CA -0.706 61.384 62.300 -0.350 0.000 0.874 116 V CB 1.790 33.166 31.823 -0.745 0.000 0.985 116 V HN 0.868 nan 8.190 nan 0.000 0.438 117 c N 4.592 123.220 118.600 0.046 0.000 2.271 117 c HA 0.643 5.247 4.570 0.056 0.000 0.323 117 c C 0.548 174.610 174.090 -0.047 0.000 1.245 117 c CA -0.262 56.024 56.329 -0.073 0.000 1.548 117 c CB 0.104 42.401 42.510 -0.356 0.000 2.214 117 c HN 0.901 nan 8.230 nan 0.000 0.477 118 S N 4.443 120.155 115.700 0.020 0.000 2.422 118 S HA 0.616 5.120 4.470 0.056 0.000 0.308 118 S C -0.549 174.114 174.600 0.104 0.000 1.097 118 S CA -0.388 57.881 58.200 0.115 0.000 1.099 118 S CB 0.574 63.937 63.200 0.272 0.000 0.976 118 S HN 0.692 nan 8.310 nan 0.000 0.471 119 V N 7.460 127.446 119.914 0.120 0.000 2.311 119 V HA 0.463 4.617 4.120 0.056 0.000 0.275 119 V C -0.165 176.131 176.094 0.336 0.000 1.022 119 V CA -0.899 61.489 62.300 0.147 0.000 0.830 119 V CB 0.806 32.647 31.823 0.029 0.000 1.012 119 V HN 0.781 nan 8.190 nan 0.000 0.452 120 N N 3.162 122.021 118.700 0.265 0.000 2.319 120 N HA 0.488 5.262 4.740 0.056 0.000 0.305 120 N C 0.892 176.520 175.510 0.197 0.000 1.103 120 N CA 0.132 53.312 53.050 0.217 0.000 0.815 120 N CB 2.119 40.681 38.487 0.126 0.000 1.288 120 N HN 0.905 nan 8.380 nan 0.000 0.493 121 G N 1.081 109.923 108.800 0.070 0.000 2.273 121 G HA2 -0.253 3.741 3.960 0.056 0.000 0.280 121 G HA3 -0.253 3.741 3.960 0.056 0.000 0.280 121 G C -0.169 174.804 174.900 0.121 0.000 1.047 121 G CA 0.621 45.749 45.100 0.046 0.000 0.869 121 G HN 0.576 nan 8.290 nan 0.000 0.502 122 F N -1.856 118.159 119.950 0.108 0.000 2.411 122 F HA 0.901 5.462 4.527 0.056 0.000 0.324 122 F C -0.157 175.859 175.800 0.359 0.000 1.086 122 F CA -2.587 55.448 58.000 0.058 0.000 1.028 122 F CB 1.187 40.013 39.000 -0.290 0.000 1.284 122 F HN 0.182 nan 8.300 nan 0.000 0.501 123 Y N 0.844 121.447 120.300 0.504 0.000 2.465 123 Y HA 0.433 5.016 4.550 0.056 0.000 0.323 123 Y C -3.016 173.222 175.900 0.563 0.000 1.191 123 Y CA -2.381 56.054 58.100 0.559 0.000 1.082 123 Y CB 2.005 40.716 38.460 0.419 0.000 1.334 123 Y HN 0.421 nan 8.280 nan 0.000 0.449 124 P HA 0.232 nan 4.420 nan 0.000 0.282 124 P C 0.539 177.655 177.300 -0.307 0.000 1.286 124 P CA 0.624 63.345 63.100 -0.631 0.000 0.777 124 P CB 0.779 32.220 31.700 -0.431 0.000 1.184 125 G N -0.985 107.300 108.800 -0.858 0.000 2.443 125 G HA2 -0.146 3.847 3.960 0.056 0.000 0.219 125 G HA3 -0.146 3.847 3.960 0.056 0.000 0.219 125 G C 0.737 175.406 174.900 -0.385 0.000 1.131 125 G CA 0.430 44.791 45.100 -1.232 0.000 0.775 125 G HN 0.585 nan 8.290 nan 0.000 0.547 126 S N 0.110 115.638 115.700 -0.287 0.000 2.555 126 S HA 0.375 4.879 4.470 0.056 0.000 0.293 126 S C -0.296 174.216 174.600 -0.146 0.000 1.248 126 S CA -0.190 57.894 58.200 -0.193 0.000 1.096 126 S CB -0.195 62.888 63.200 -0.196 0.000 0.881 126 S HN 0.267 nan 8.310 nan 0.000 0.498 127 I N 3.174 123.671 120.570 -0.121 0.000 3.004 127 I HA 0.495 4.699 4.170 0.056 0.000 0.305 127 I C -1.627 174.413 176.117 -0.129 0.000 1.312 127 I CA -0.665 60.547 61.300 -0.146 0.000 0.992 127 I CB 2.267 40.050 38.000 -0.362 0.000 1.282 127 I HN 0.540 nan 8.210 nan 0.000 0.449 128 E N 4.035 124.160 120.200 -0.124 0.000 2.244 128 E HA 0.564 4.947 4.350 0.056 0.000 0.260 128 E C -1.850 174.690 176.600 -0.101 0.000 0.884 128 E CA -0.361 55.986 56.400 -0.088 0.000 0.777 128 E CB 1.988 31.655 29.700 -0.055 0.000 1.197 128 E HN 0.287 nan 8.360 nan 0.000 0.416 129 V N 5.464 125.318 119.914 -0.101 0.000 2.448 129 V HA 0.627 4.781 4.120 0.056 0.000 0.295 129 V C -0.218 175.806 176.094 -0.118 0.000 1.025 129 V CA -0.683 61.535 62.300 -0.136 0.000 0.859 129 V CB 1.551 33.275 31.823 -0.166 0.000 0.988 129 V HN 0.591 nan 8.190 nan 0.000 0.431 130 R N 2.716 123.142 120.500 -0.123 0.000 2.725 130 R HA 0.514 4.887 4.340 0.056 0.000 0.277 130 R C -1.784 174.436 176.300 -0.133 0.000 0.987 130 R CA -0.723 55.323 56.100 -0.089 0.000 0.901 130 R CB 2.461 32.765 30.300 0.007 0.000 1.207 130 R HN 0.588 nan 8.270 nan 0.000 0.463 131 W N 1.391 122.611 121.300 -0.134 0.000 2.512 131 W HA 0.476 5.169 4.660 0.056 0.000 0.335 131 W C -0.622 175.720 176.519 -0.294 0.000 1.088 131 W CA -0.287 57.021 57.345 -0.061 0.000 1.236 131 W CB 1.078 30.518 29.460 -0.034 0.000 1.307 131 W HN 0.332 nan 8.180 nan 0.000 0.567 132 F N 1.980 122.148 119.950 0.363 0.000 2.579 132 F HA 0.311 4.872 4.527 0.056 0.000 0.325 132 F C 0.257 176.137 175.800 0.132 0.000 1.162 132 F CA -1.160 56.953 58.000 0.187 0.000 0.946 132 F CB 1.686 40.750 39.000 0.106 0.000 1.211 132 F HN 0.162 nan 8.300 nan 0.000 0.447 133 R N 3.043 123.618 120.500 0.125 0.000 3.235 133 R HA 0.468 4.842 4.340 0.056 0.000 0.232 133 R C 0.861 177.128 176.300 -0.055 0.000 1.475 133 R CA 1.355 57.366 56.100 -0.148 0.000 1.405 133 R CB -0.519 29.622 30.300 -0.265 0.000 1.266 133 R HN 1.051 nan 8.270 nan 0.000 0.650 134 N N 0.488 119.196 118.700 0.013 0.000 1.576 134 N HA -0.248 4.526 4.740 0.056 0.000 0.209 134 N C 0.621 176.174 175.510 0.073 0.000 1.399 134 N CA 1.027 54.094 53.050 0.028 0.000 4.231 134 N CB -1.799 nan 38.487 nan 0.000 0.683 134 N HN 0.770 nan 8.380 nan 0.000 0.305 135 S N -1.419 114.355 115.700 0.124 0.000 2.814 135 S HA 0.720 5.223 4.470 0.056 0.000 0.193 135 S C -0.027 174.719 174.600 0.244 0.000 0.786 135 S CA 1.833 60.115 58.200 0.135 0.000 0.913 135 S CB -0.776 nan 63.200 nan 0.000 1.543 135 S HN 2.338 nan 8.310 nan 0.000 0.552 136 Q N 0.791 120.793 119.800 0.337 0.000 2.483 136 Q HA 0.642 5.016 4.340 0.056 0.000 0.245 136 Q C -0.674 175.365 176.000 0.065 0.000 0.902 136 Q CA -0.485 55.448 55.803 0.217 0.000 0.767 136 Q CB 0.131 28.918 28.738 0.081 0.000 1.341 136 Q HN 0.634 nan 8.270 nan 0.000 0.453 137 E N 1.493 121.561 120.200 -0.220 0.000 2.614 137 E HA 0.263 4.647 4.350 0.056 0.000 0.245 137 E C 0.388 176.794 176.600 -0.323 0.000 1.039 137 E CA 0.771 56.657 56.400 -0.857 0.000 0.948 137 E CB 0.370 29.509 29.700 -0.934 0.000 0.937 137 E HN 0.810 nan 8.360 nan 0.000 0.498 138 E N 5.286 125.363 120.200 -0.206 0.000 2.053 138 E HA -0.022 4.361 4.350 0.056 0.000 0.297 138 E C 0.369 176.926 176.600 -0.072 0.000 1.173 138 E CA -0.041 56.310 56.400 -0.082 0.000 1.219 138 E CB -0.392 29.294 29.700 -0.022 0.000 1.103 138 E HN 0.531 nan 8.360 nan 0.000 0.476 139 K N 0.095 120.441 120.400 -0.090 0.000 2.519 139 K HA 0.131 4.484 4.320 0.056 0.000 0.196 139 K C 0.919 177.496 176.600 -0.039 0.000 1.041 139 K CA 0.695 56.945 56.287 -0.062 0.000 0.954 139 K CB 0.105 32.569 32.500 -0.060 0.000 0.774 139 K HN 0.523 nan 8.250 nan 0.000 0.480 140 A N -0.083 122.711 122.820 -0.044 0.000 2.330 140 A HA 0.603 4.956 4.320 0.056 0.000 0.329 140 A C 0.718 178.265 177.584 -0.063 0.000 1.135 140 A CA -0.074 51.936 52.037 -0.044 0.000 0.817 140 A CB 0.915 19.893 19.000 -0.038 0.000 1.269 140 A HN 0.242 nan 8.150 nan 0.000 0.469 141 G N -0.651 108.106 108.800 -0.072 0.000 2.249 141 G HA2 -0.048 3.946 3.960 0.056 0.000 0.273 141 G HA3 -0.048 3.946 3.960 0.056 0.000 0.273 141 G C -0.135 174.690 174.900 -0.124 0.000 1.036 141 G CA 0.436 45.471 45.100 -0.107 0.000 0.824 141 G HN 1.453 nan 8.290 nan 0.000 0.504 142 V N 0.014 119.884 119.914 -0.073 0.000 2.407 142 V HA 0.618 4.772 4.120 0.056 0.000 0.291 142 V C 0.168 176.258 176.094 -0.007 0.000 1.018 142 V CA -0.814 61.467 62.300 -0.032 0.000 0.842 142 V CB 1.977 33.828 31.823 0.047 0.000 0.996 142 V HN 0.286 nan 8.190 nan 0.000 0.426 143 V N 3.654 123.564 119.914 -0.006 0.000 2.555 143 V HA 0.702 4.856 4.120 0.056 0.000 0.302 143 V C 0.014 176.126 176.094 0.030 0.000 1.038 143 V CA -0.332 61.968 62.300 0.001 0.000 0.887 143 V CB 2.114 33.924 31.823 -0.023 0.000 0.991 143 V HN 0.837 nan 8.190 nan 0.000 0.434 144 S N 1.585 117.303 115.700 0.031 0.000 2.566 144 S HA 0.442 4.946 4.470 0.056 0.000 0.298 144 S C 1.017 175.639 174.600 0.036 0.000 1.083 144 S CA 0.196 58.422 58.200 0.042 0.000 0.978 144 S CB 2.019 65.245 63.200 0.044 0.000 1.073 144 S HN 1.009 nan 8.310 nan 0.000 0.491 145 T N 0.756 115.338 114.554 0.047 0.000 3.088 145 T HA 0.453 4.836 4.350 0.056 0.000 0.259 145 T C 1.246 175.978 174.700 0.052 0.000 1.122 145 T CA 0.636 62.764 62.100 0.046 0.000 1.095 145 T CB -1.026 67.876 68.868 0.056 0.000 0.930 145 T HN 1.755 nan 8.240 nan 0.000 0.508 146 G N 1.134 109.969 108.800 0.057 0.000 2.782 146 G HA2 -0.062 3.932 3.960 0.056 0.000 0.228 146 G HA3 -0.062 3.932 3.960 0.056 0.000 0.228 146 G C -0.729 174.226 174.900 0.092 0.000 1.372 146 G CA -0.487 44.648 45.100 0.059 0.000 0.862 146 G HN 0.693 nan 8.290 nan 0.000 0.547 147 L N 0.200 121.479 121.223 0.094 0.000 2.410 147 L HA 0.692 5.066 4.340 0.056 0.000 0.273 147 L C 0.480 177.451 176.870 0.168 0.000 1.152 147 L CA 0.079 55.005 54.840 0.145 0.000 0.855 147 L CB 0.350 42.456 42.059 0.078 0.000 1.129 147 L HN 0.478 nan 8.230 nan 0.000 0.463 148 I N 4.839 125.531 120.570 0.204 0.000 2.466 148 I HA 0.304 4.508 4.170 0.056 0.000 0.289 148 I C -0.363 175.803 176.117 0.082 0.000 1.026 148 I CA -0.671 60.704 61.300 0.126 0.000 1.078 148 I CB 1.738 39.778 38.000 0.067 0.000 1.249 148 I HN 0.556 nan 8.210 nan 0.000 0.429 149 Q N 4.598 124.373 119.800 -0.041 0.000 2.243 149 Q HA 0.289 4.663 4.340 0.056 0.000 0.252 149 Q C 0.170 176.028 176.000 -0.237 0.000 0.909 149 Q CA -0.428 55.184 55.803 -0.317 0.000 0.922 149 Q CB 1.634 30.176 28.738 -0.326 0.000 1.215 149 Q HN 0.521 nan 8.270 nan 0.000 0.427 150 N N 0.876 119.400 118.700 -0.293 0.000 2.373 150 N HA 0.038 4.812 4.740 0.056 0.000 0.181 150 N C 0.878 176.298 175.510 -0.150 0.000 1.082 150 N CA 0.876 53.824 53.050 -0.171 0.000 0.885 150 N CB 0.824 39.225 38.487 -0.143 0.000 0.977 150 N HN 0.931 nan 8.380 nan 0.000 0.462 151 G N 1.867 110.538 108.800 -0.215 0.000 2.176 151 G HA2 -0.244 3.750 3.960 0.056 0.000 0.253 151 G HA3 -0.244 3.750 3.960 0.056 0.000 0.253 151 G C -0.034 174.808 174.900 -0.097 0.000 0.979 151 G CA 0.578 45.579 45.100 -0.165 0.000 0.641 151 G HN 0.517 nan 8.290 nan 0.000 0.530 152 D N -1.917 118.445 120.400 -0.065 0.000 2.696 152 D HA 0.309 4.983 4.640 0.056 0.000 0.269 152 D C 0.659 177.102 176.300 0.238 0.000 1.319 152 D CA -0.928 53.130 54.000 0.098 0.000 0.826 152 D CB -0.798 40.031 40.800 0.049 0.000 1.086 152 D HN 0.645 nan 8.370 nan 0.000 0.481 153 W N 0.400 121.609 121.300 -0.151 0.000 3.382 153 W HA -0.221 4.473 4.660 0.056 0.000 0.323 153 W C -0.062 176.427 176.519 -0.049 0.000 1.237 153 W CA 0.824 58.079 57.345 -0.149 0.000 0.652 153 W CB -2.662 26.649 29.460 -0.249 0.000 2.310 153 W HN 0.331 nan 8.180 nan 0.000 1.304 154 T N -2.920 111.622 114.554 -0.020 0.000 2.903 154 T HA 0.822 5.206 4.350 0.056 0.000 0.299 154 T C -0.610 173.872 174.700 -0.363 0.000 1.093 154 T CA -0.867 61.220 62.100 -0.021 0.000 1.002 154 T CB 2.277 71.141 68.868 -0.007 0.000 1.127 154 T HN -0.055 nan 8.240 nan 0.000 0.488 155 F N 0.801 120.471 119.950 -0.468 0.000 2.575 155 F HA 0.735 5.295 4.527 0.055 0.000 0.330 155 F C 0.196 175.419 175.800 -0.962 0.000 1.056 155 F CA -0.727 56.828 58.000 -0.740 0.000 0.964 155 F CB 2.302 40.686 39.000 -1.027 0.000 1.258 155 F HN 0.890 nan 8.300 nan 0.000 0.484 156 Q N -0.228 119.388 119.800 -0.306 0.000 2.377 156 Q HA 0.692 5.066 4.340 0.056 0.000 0.279 156 Q C -1.616 174.498 176.000 0.189 0.000 1.049 156 Q CA -0.965 54.830 55.803 -0.013 0.000 0.825 156 Q CB 2.532 31.285 28.738 0.024 0.000 1.401 156 Q HN 0.621 nan 8.270 nan 0.000 0.404 157 T N 1.548 116.294 114.554 0.321 0.000 3.041 157 T HA 0.575 4.959 4.350 0.056 0.000 0.321 157 T C -2.014 172.781 174.700 0.158 0.000 1.184 157 T CA -0.461 61.778 62.100 0.233 0.000 1.050 157 T CB 1.217 70.250 68.868 0.274 0.000 1.159 157 T HN 0.493 nan 8.240 nan 0.000 0.469 158 L N 4.387 125.674 121.223 0.107 0.000 2.333 158 L HA 0.715 5.088 4.340 0.056 0.000 0.280 158 L C -0.474 176.436 176.870 0.066 0.000 1.004 158 L CA -0.667 54.219 54.840 0.077 0.000 0.820 158 L CB 2.080 44.181 42.059 0.070 0.000 1.247 158 L HN 0.471 nan 8.230 nan 0.000 0.416 159 V N 4.238 124.197 119.914 0.075 0.000 2.326 159 V HA 0.452 4.605 4.120 0.056 0.000 0.281 159 V C 0.028 176.288 176.094 0.277 0.000 1.015 159 V CA -0.480 61.906 62.300 0.144 0.000 0.823 159 V CB 1.245 33.138 31.823 0.116 0.000 1.009 159 V HN 0.654 nan 8.190 nan 0.000 0.436 160 M N 5.193 124.872 119.600 0.132 0.000 2.314 160 M HA 0.578 5.091 4.480 0.056 0.000 0.342 160 M C -0.736 175.496 176.300 -0.114 0.000 1.171 160 M CA -0.279 55.026 55.300 0.010 0.000 1.098 160 M CB 1.400 33.954 32.600 -0.076 0.000 1.559 160 M HN 0.524 nan 8.290 nan 0.000 0.459 161 L N 1.782 122.750 121.223 -0.425 0.000 2.376 161 L HA 0.668 5.042 4.340 0.056 0.000 0.275 161 L C -0.408 176.159 176.870 -0.504 0.000 0.987 161 L CA -0.107 54.348 54.840 -0.642 0.000 0.828 161 L CB 1.329 42.525 42.059 -1.439 0.000 1.249 161 L HN 0.829 nan 8.230 nan 0.000 0.409 162 E N 2.353 122.349 120.200 -0.341 0.000 2.259 162 E HA 0.612 4.996 4.350 0.056 0.000 0.281 162 E C -0.043 176.420 176.600 -0.228 0.000 1.037 162 E CA 0.146 56.376 56.400 -0.283 0.000 0.854 162 E CB 0.552 30.088 29.700 -0.272 0.000 1.051 162 E HN 0.801 nan 8.360 nan 0.000 0.409 163 T N -2.633 111.813 114.554 -0.179 0.000 2.804 163 T HA 0.687 5.070 4.350 0.056 0.000 0.290 163 T C -0.794 173.965 174.700 0.097 0.000 1.099 163 T CA -0.405 61.665 62.100 -0.051 0.000 1.011 163 T CB 1.386 70.110 68.868 -0.239 0.000 1.291 163 T HN 0.681 nan 8.240 nan 0.000 0.523 164 V N 1.896 121.895 119.914 0.142 0.000 2.419 164 V HA 0.417 4.571 4.120 0.056 0.000 0.287 164 V C -2.668 173.510 176.094 0.141 0.000 1.017 164 V CA -1.779 60.588 62.300 0.110 0.000 0.844 164 V CB 1.078 32.944 31.823 0.072 0.000 1.011 164 V HN 0.813 nan 8.190 nan 0.000 0.429 165 P HA 0.109 nan 4.420 nan 0.000 0.253 165 P C -0.257 177.116 177.300 0.122 0.000 1.170 165 P CA 0.629 63.828 63.100 0.165 0.000 0.806 165 P CB 0.102 31.885 31.700 0.138 0.000 0.775 166 R N 2.325 122.916 120.500 0.152 0.000 2.561 166 R HA 0.368 4.742 4.340 0.056 0.000 0.297 166 R C -0.185 176.159 176.300 0.074 0.000 0.969 166 R CA -0.694 55.462 56.100 0.093 0.000 0.879 166 R CB 1.572 31.925 30.300 0.087 0.000 1.178 166 R HN 0.309 nan 8.270 nan 0.000 0.445 167 S N 0.785 116.507 115.700 0.037 0.000 2.558 167 S HA 0.163 4.667 4.470 0.056 0.000 0.293 167 S C 1.241 175.852 174.600 0.018 0.000 1.292 167 S CA 1.135 59.345 58.200 0.017 0.000 1.063 167 S CB 0.927 64.131 63.200 0.006 0.000 0.831 167 S HN 0.970 nan 8.310 nan 0.000 0.499 168 G N 2.248 111.052 108.800 0.008 0.000 2.217 168 G HA2 -0.217 3.776 3.960 0.056 0.000 0.246 168 G HA3 -0.217 3.776 3.960 0.056 0.000 0.246 168 G C -0.168 174.739 174.900 0.013 0.000 0.990 168 G CA -0.065 45.038 45.100 0.006 0.000 0.627 168 G HN 0.665 nan 8.290 nan 0.000 0.522 169 E N -0.120 120.103 120.200 0.039 0.000 2.366 169 E HA 0.480 4.863 4.350 0.056 0.000 0.266 169 E C -0.373 176.280 176.600 0.087 0.000 1.051 169 E CA -0.114 56.307 56.400 0.034 0.000 0.884 169 E CB 1.961 31.711 29.700 0.082 0.000 1.006 169 E HN 0.180 nan 8.360 nan 0.000 0.417 170 V N 4.147 124.085 119.914 0.040 0.000 2.443 170 V HA 0.129 4.282 4.120 0.056 0.000 0.272 170 V C -1.164 175.053 176.094 0.205 0.000 1.002 170 V CA -0.795 61.596 62.300 0.151 0.000 0.840 170 V CB -0.306 31.569 31.823 0.087 0.000 1.042 170 V HN 0.537 nan 8.190 nan 0.000 0.446 171 Y N 1.602 122.089 120.300 0.312 0.000 2.411 171 Y HA 0.514 5.098 4.550 0.056 0.000 0.333 171 Y C 1.110 177.278 175.900 0.447 0.000 1.186 171 Y CA 0.073 58.414 58.100 0.402 0.000 1.381 171 Y CB 0.906 39.628 38.460 0.437 0.000 1.273 171 Y HN 0.457 nan 8.280 nan 0.000 0.546 172 T N 2.208 117.119 114.554 0.594 0.000 2.928 172 T HA 0.242 4.625 4.350 0.056 0.000 0.296 172 T C -1.243 173.617 174.700 0.267 0.000 1.000 172 T CA -0.652 61.679 62.100 0.385 0.000 0.989 172 T CB 0.909 69.920 68.868 0.239 0.000 1.005 172 T HN 0.791 nan 8.240 nan 0.000 0.442 173 c N 4.447 122.993 118.600 -0.089 0.000 2.285 173 c HA 0.592 5.196 4.570 0.056 0.000 0.335 173 c C 0.212 174.181 174.090 -0.201 0.000 1.267 173 c CA -0.293 55.725 56.329 -0.518 0.000 1.762 173 c CB -0.544 41.416 42.510 -0.916 0.000 2.365 173 c HN 0.960 nan 8.230 nan 0.000 0.527 174 Q N 4.512 124.256 119.800 -0.094 0.000 2.307 174 Q HA 0.669 5.043 4.340 0.056 0.000 0.262 174 Q C -1.462 174.492 176.000 -0.078 0.000 0.961 174 Q CA -0.425 55.358 55.803 -0.033 0.000 0.882 174 Q CB 1.471 30.252 28.738 0.071 0.000 1.264 174 Q HN 0.704 nan 8.270 nan 0.000 0.446 175 V N 4.475 124.333 119.914 -0.094 0.000 2.409 175 V HA 0.351 4.505 4.120 0.056 0.000 0.291 175 V C -0.549 175.500 176.094 -0.076 0.000 1.020 175 V CA -0.704 61.528 62.300 -0.113 0.000 0.848 175 V CB 1.659 33.389 31.823 -0.155 0.000 0.990 175 V HN 0.797 nan 8.190 nan 0.000 0.430 176 E N 4.298 124.457 120.200 -0.068 0.000 2.151 176 E HA 0.472 4.855 4.350 0.056 0.000 0.275 176 E C -1.044 175.542 176.600 -0.022 0.000 0.936 176 E CA -0.418 55.958 56.400 -0.040 0.000 0.777 176 E CB 2.136 31.813 29.700 -0.039 0.000 1.108 176 E HN 0.708 nan 8.360 nan 0.000 0.401 177 H N 3.715 122.713 119.070 -0.120 0.000 3.038 177 H HA 0.153 4.742 4.556 0.056 0.000 0.362 177 H C -2.117 173.173 175.328 -0.062 0.000 1.167 177 H CA -1.800 54.172 56.048 -0.127 0.000 1.197 177 H CB 2.536 32.196 29.762 -0.170 0.000 1.840 177 H HN 0.193 nan 8.280 nan 0.000 0.540 178 P HA -0.172 nan 4.420 nan 0.000 0.222 178 P C 1.087 178.346 177.300 -0.068 0.000 1.142 178 P CA 1.395 64.338 63.100 -0.260 0.000 0.788 178 P CB 0.166 31.675 31.700 -0.318 0.000 0.767 179 S N -0.960 114.807 115.700 0.112 0.000 2.522 179 S HA 0.064 4.568 4.470 0.056 0.000 0.227 179 S C 0.986 175.665 174.600 0.131 0.000 0.986 179 S CA 0.159 58.486 58.200 0.212 0.000 0.929 179 S CB -1.086 62.340 63.200 0.377 0.000 0.769 179 S HN 0.128 nan 8.310 nan 0.000 0.529 180 V N -0.279 119.697 119.914 0.103 0.000 2.604 180 V HA 0.649 4.802 4.120 0.056 0.000 0.305 180 V C 1.146 177.254 176.094 0.024 0.000 1.043 180 V CA -0.259 62.074 62.300 0.056 0.000 0.888 180 V CB 1.066 32.918 31.823 0.048 0.000 0.995 180 V HN 0.298 nan 8.190 nan 0.000 0.429 181 T N 0.333 114.896 114.554 0.016 0.000 2.904 181 T HA 0.033 4.416 4.350 0.056 0.000 0.267 181 T C 0.942 175.640 174.700 -0.004 0.000 1.059 181 T CA 1.295 63.398 62.100 0.004 0.000 1.137 181 T CB -0.051 68.819 68.868 0.004 0.000 0.879 181 T HN 0.982 nan 8.240 nan 0.000 0.467 182 S N 1.942 117.640 115.700 -0.004 0.000 2.542 182 S HA 0.574 5.077 4.470 0.056 0.000 0.293 182 S C -2.870 171.721 174.600 -0.015 0.000 1.089 182 S CA -1.902 56.290 58.200 -0.013 0.000 0.961 182 S CB 1.534 64.725 63.200 -0.015 0.000 1.062 182 S HN 0.162 nan 8.310 nan 0.000 0.483 183 P HA 0.156 nan 4.420 nan 0.000 0.267 183 P C -0.897 176.382 177.300 -0.035 0.000 1.200 183 P CA -0.179 62.901 63.100 -0.033 0.000 0.772 183 P CB 0.309 31.983 31.700 -0.044 0.000 0.855 184 L N 2.591 123.791 121.223 -0.038 0.000 2.326 184 L HA 0.443 4.816 4.340 0.056 0.000 0.278 184 L C 1.077 177.918 176.870 -0.048 0.000 1.092 184 L CA -0.206 54.612 54.840 -0.037 0.000 0.810 184 L CB 1.053 43.089 42.059 -0.039 0.000 1.153 184 L HN 0.491 nan 8.230 nan 0.000 0.439 185 T N -0.190 114.343 114.554 -0.035 0.000 2.893 185 T HA 0.718 5.101 4.350 0.056 0.000 0.293 185 T C -0.707 173.991 174.700 -0.004 0.000 1.027 185 T CA -0.747 61.334 62.100 -0.032 0.000 0.988 185 T CB 2.113 70.961 68.868 -0.033 0.000 1.043 185 T HN 0.190 nan 8.240 nan 0.000 0.461 186 V N 2.429 122.346 119.914 0.005 0.000 2.569 186 V HA 0.423 4.577 4.120 0.056 0.000 0.301 186 V C -0.257 175.912 176.094 0.125 0.000 1.044 186 V CA -0.789 61.544 62.300 0.055 0.000 0.874 186 V CB 1.660 33.508 31.823 0.042 0.000 1.002 186 V HN 0.997 nan 8.190 nan 0.000 0.424 187 E N 2.776 123.074 120.200 0.164 0.000 2.283 187 E HA 0.346 4.729 4.350 0.056 0.000 0.267 187 E C -1.376 175.437 176.600 0.355 0.000 1.045 187 E CA -0.614 55.934 56.400 0.247 0.000 0.884 187 E CB 1.931 31.733 29.700 0.170 0.000 1.106 187 E HN 0.610 nan 8.360 nan 0.000 0.408 188 W N 0.864 122.295 121.300 0.219 0.000 2.393 188 W HA 0.421 5.115 4.660 0.057 0.000 0.315 188 W C -0.455 176.165 176.519 0.169 0.000 1.009 188 W CA -0.223 57.237 57.345 0.192 0.000 1.313 188 W CB 0.349 29.936 29.460 0.212 0.000 1.269 188 W HN 0.655 nan 8.180 nan 0.000 0.420 189 R N 3.939 124.240 120.500 -0.333 0.000 2.779 189 R HA 0.333 4.707 4.340 0.056 0.000 0.301 189 R C 0.727 176.938 176.300 -0.148 0.000 0.963 189 R CA 1.074 56.938 56.100 -0.395 0.000 0.683 189 R CB -2.421 27.410 30.300 -0.783 0.000 1.794 189 R HN 2.670 nan 8.270 nan 0.000 0.458 190 A N 0.000 122.781 122.820 -0.066 0.000 2.254 190 A HA 0.000 4.354 4.320 0.056 0.000 0.244 190 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 190 A CB 0.000 18.979 19.000 -0.036 0.000 0.831 190 A HN 0.000 nan 8.150 nan 0.000 0.486