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 1zxz_1_A DATA FIRST_RESID 2 DATA SEQUENCE DLPEIVASGD PVLHEKAREV DPGEIGSERI QKIIDDMIKV MRLAPGVGLA DATA SEQUENCE APQIGVPLRI IVLEDTKEYI SYAPKEEILA QERRHFDLMV MVNPVLKERS DATA SEQUENCE NKKALFFEGC LSVDGFRAAV ERYLEVVVTG YDRQGKRIEV NASGWQARIL DATA SEQUENCE QHECDHLDGN LYVDKMVPRT FRTVDNLDLP LAEGCPKLGS HH 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.305 176.300 0.008 0.000 2.045 2 D CA 0.000 54.005 54.000 0.008 0.000 0.868 2 D CB 0.000 40.805 40.800 0.008 0.000 0.688 3 L N 5.203 126.431 121.223 0.009 0.000 2.313 3 L HA 0.513 4.862 4.340 0.015 0.000 0.282 3 L C -1.609 175.267 176.870 0.011 0.000 1.092 3 L CA -0.650 54.196 54.840 0.010 0.000 0.831 3 L CB 0.543 42.609 42.059 0.011 0.000 1.159 3 L HN 0.271 nan 8.230 nan 0.000 0.442 4 P HA 0.066 nan 4.420 nan 0.000 0.270 4 P C -1.379 175.929 177.300 0.013 0.000 1.227 4 P CA -0.165 62.942 63.100 0.012 0.000 0.788 4 P CB 0.454 32.161 31.700 0.011 0.000 0.926 5 E N 0.440 120.649 120.200 0.015 0.000 2.227 5 E HA 0.485 4.844 4.350 0.015 0.000 0.268 5 E C -0.145 176.467 176.600 0.019 0.000 0.907 5 E CA -1.116 55.294 56.400 0.018 0.000 0.786 5 E CB 1.427 31.139 29.700 0.020 0.000 1.191 5 E HN 0.332 nan 8.360 nan 0.000 0.411 6 I N 2.534 123.117 120.570 0.021 0.000 2.618 6 I HA -0.048 4.131 4.170 0.015 0.000 0.284 6 I C 0.443 176.580 176.117 0.033 0.000 1.146 6 I CA -0.184 61.130 61.300 0.022 0.000 1.425 6 I CB 0.600 38.616 38.000 0.026 0.000 1.383 6 I HN 0.365 nan 8.210 nan 0.000 0.562 7 V N 5.351 125.285 119.914 0.032 0.000 2.904 7 V HA 0.846 4.975 4.120 0.015 0.000 0.305 7 V C 0.161 176.293 176.094 0.064 0.000 1.067 7 V CA -0.385 61.943 62.300 0.046 0.000 1.044 7 V CB 1.481 33.331 31.823 0.045 0.000 1.050 7 V HN 0.797 nan 8.190 nan 0.000 0.475 8 A N 2.620 125.490 122.820 0.082 0.000 2.344 8 A HA 0.770 5.098 4.320 0.015 0.000 0.307 8 A C 0.316 177.985 177.584 0.142 0.000 1.151 8 A CA -0.632 51.468 52.037 0.106 0.000 0.842 8 A CB 1.106 20.166 19.000 0.100 0.000 1.350 8 A HN 1.143 nan 8.150 nan 0.000 0.459 9 S N -0.543 115.255 115.700 0.162 0.000 2.626 9 S HA 0.380 4.859 4.470 0.015 0.000 0.303 9 S C 1.268 175.997 174.600 0.215 0.000 1.256 9 S CA 1.444 59.792 58.200 0.247 0.000 1.069 9 S CB 0.206 63.520 63.200 0.189 0.000 0.807 9 S HN 2.126 nan 8.310 nan 0.000 0.500 10 G N 3.326 112.300 108.800 0.289 0.000 2.909 10 G HA2 -0.171 3.798 3.960 0.015 0.000 0.198 10 G HA3 -0.171 3.798 3.960 0.015 0.000 0.198 10 G C -0.182 174.749 174.900 0.052 0.000 1.124 10 G CA -0.226 44.887 45.100 0.021 0.000 0.796 10 G HN 0.651 nan 8.290 nan 0.000 0.489 11 D N 2.632 123.132 120.400 0.166 0.000 2.401 11 D HA 0.321 4.970 4.640 0.015 0.000 0.254 11 D C -0.757 175.681 176.300 0.230 0.000 1.192 11 D CA -1.105 52.977 54.000 0.137 0.000 0.885 11 D CB 1.596 42.462 40.800 0.111 0.000 1.147 11 D HN 0.073 nan 8.370 nan 0.000 0.478 12 P HA -0.197 nan 4.420 nan 0.000 0.217 12 P C 1.504 178.910 177.300 0.177 0.000 1.151 12 P CA 0.471 63.669 63.100 0.163 0.000 0.849 12 P CB 0.271 32.011 31.700 0.066 0.000 0.787 13 V N -1.266 118.718 119.914 0.117 0.000 2.828 13 V HA -0.179 3.950 4.120 0.015 0.000 0.260 13 V C 1.830 177.961 176.094 0.062 0.000 1.101 13 V CA 1.513 63.859 62.300 0.075 0.000 1.123 13 V CB -0.920 30.934 31.823 0.051 0.000 0.704 13 V HN 0.005 nan 8.190 nan 0.000 0.493 14 L N -0.420 120.846 121.223 0.071 0.000 2.307 14 L HA 0.176 4.525 4.340 0.015 0.000 0.211 14 L C 1.660 178.361 176.870 -0.283 0.000 1.099 14 L CA 1.562 56.341 54.840 -0.101 0.000 0.816 14 L CB -0.472 41.473 42.059 -0.190 0.000 0.952 14 L HN 0.546 nan 8.230 nan 0.000 0.455 15 H N -1.916 117.178 119.070 0.039 0.000 2.528 15 H HA 0.435 5.000 4.556 0.016 0.000 0.282 15 H C -0.350 174.985 175.328 0.012 0.000 1.097 15 H CA -0.333 55.725 56.048 0.017 0.000 1.121 15 H CB 0.177 29.941 29.762 0.004 0.000 1.590 15 H HN 0.213 nan 8.280 nan 0.000 0.553 16 E N 0.896 121.156 120.200 0.100 0.000 2.266 16 E HA 0.232 4.591 4.350 0.015 0.000 0.268 16 E C -0.564 176.060 176.600 0.041 0.000 0.879 16 E CA -1.083 55.356 56.400 0.065 0.000 0.762 16 E CB 2.326 32.064 29.700 0.063 0.000 1.199 16 E HN 0.088 nan 8.360 nan 0.000 0.422 17 K N 1.459 121.877 120.400 0.031 0.000 2.472 17 K HA 0.145 4.474 4.320 0.015 0.000 0.280 17 K C -0.802 175.813 176.600 0.025 0.000 1.028 17 K CA -0.006 56.295 56.287 0.024 0.000 1.045 17 K CB 0.399 32.910 32.500 0.018 0.000 0.902 17 K HN 0.515 nan 8.250 nan 0.000 0.478 18 A N 5.369 128.205 122.820 0.026 0.000 2.320 18 A HA 0.268 4.597 4.320 0.015 0.000 0.287 18 A C -0.274 177.324 177.584 0.024 0.000 1.181 18 A CA -0.517 51.536 52.037 0.026 0.000 0.831 18 A CB 0.463 19.481 19.000 0.030 0.000 1.102 18 A HN 0.855 nan 8.150 nan 0.000 0.513 19 R N 1.613 122.126 120.500 0.021 0.000 2.539 19 R HA 0.218 4.566 4.340 0.015 0.000 0.275 19 R C -0.079 176.233 176.300 0.021 0.000 1.077 19 R CA -0.261 55.851 56.100 0.019 0.000 1.097 19 R CB 0.723 31.032 30.300 0.015 0.000 1.018 19 R HN 0.815 nan 8.270 nan 0.000 0.483 20 E N 0.801 121.014 120.200 0.023 0.000 2.422 20 E HA 0.022 4.381 4.350 0.015 0.000 0.260 20 E C -0.353 176.255 176.600 0.013 0.000 1.108 20 E CA -0.117 56.299 56.400 0.027 0.000 0.943 20 E CB 0.861 30.582 29.700 0.036 0.000 0.961 20 E HN 0.245 nan 8.360 nan 0.000 0.443 21 V N 0.475 120.393 119.914 0.007 0.000 2.439 21 V HA 0.167 4.296 4.120 0.015 0.000 0.282 21 V C -0.422 175.641 176.094 -0.051 0.000 1.039 21 V CA -0.810 61.479 62.300 -0.018 0.000 0.913 21 V CB 1.589 33.401 31.823 -0.020 0.000 0.983 21 V HN 0.600 nan 8.190 nan 0.000 0.460 22 D N 7.269 127.636 120.400 -0.054 0.000 2.363 22 D HA 0.279 4.927 4.640 0.015 0.000 0.263 22 D C -2.432 173.784 176.300 -0.139 0.000 1.258 22 D CA -1.279 52.675 54.000 -0.076 0.000 0.907 22 D CB 0.897 41.666 40.800 -0.052 0.000 1.107 22 D HN 0.541 nan 8.370 nan 0.000 0.495 23 P HA 0.126 nan 4.420 nan 0.000 0.256 23 P C 0.504 177.666 177.300 -0.231 0.000 1.189 23 P CA 0.458 63.314 63.100 -0.408 0.000 0.808 23 P CB 0.563 31.904 31.700 -0.599 0.000 0.793 24 G N 3.017 111.709 108.800 -0.180 0.000 2.672 24 G HA2 -0.137 3.832 3.960 0.015 0.000 0.197 24 G HA3 -0.137 3.832 3.960 0.015 0.000 0.197 24 G C 0.850 175.705 174.900 -0.076 0.000 0.995 24 G CA -0.328 44.709 45.100 -0.105 0.000 0.754 24 G HN 0.408 nan 8.290 nan 0.000 0.505 25 E N 0.193 120.342 120.200 -0.084 0.000 2.447 25 E HA 0.303 4.662 4.350 0.015 0.000 0.204 25 E C 2.492 179.060 176.600 -0.053 0.000 0.977 25 E CA -0.015 56.351 56.400 -0.056 0.000 0.950 25 E CB 0.297 29.967 29.700 -0.049 0.000 0.975 25 E HN 0.612 nan 8.360 nan 0.000 0.496 26 I N 0.448 120.972 120.570 -0.077 0.000 2.423 26 I HA -0.144 4.035 4.170 0.015 0.000 0.254 26 I C 1.988 178.085 176.117 -0.033 0.000 1.151 26 I CA 1.395 62.659 61.300 -0.059 0.000 1.421 26 I CB -0.333 37.611 38.000 -0.093 0.000 1.079 26 I HN 0.010 nan 8.210 nan 0.000 0.431 27 G N 0.238 109.017 108.800 -0.035 0.000 3.088 27 G HA2 -0.020 3.948 3.960 0.015 0.000 0.212 27 G HA3 -0.020 3.948 3.960 0.015 0.000 0.212 27 G C 0.648 175.540 174.900 -0.014 0.000 1.173 27 G CA -0.018 45.071 45.100 -0.019 0.000 0.779 27 G HN 0.338 nan 8.290 nan 0.000 0.540 28 S N -0.732 114.958 115.700 -0.017 0.000 2.592 28 S HA 0.417 4.896 4.470 0.015 0.000 0.271 28 S C 1.622 176.218 174.600 -0.007 0.000 1.326 28 S CA 0.702 58.894 58.200 -0.013 0.000 1.024 28 S CB 1.237 64.427 63.200 -0.016 0.000 0.921 28 S HN 0.471 nan 8.310 nan 0.000 0.527 29 E N 3.297 123.494 120.200 -0.005 0.000 2.204 29 E HA -0.138 4.221 4.350 0.015 0.000 0.195 29 E C 1.998 178.597 176.600 -0.001 0.000 0.990 29 E CA 1.597 57.996 56.400 -0.002 0.000 0.821 29 E CB -0.571 29.128 29.700 -0.001 0.000 0.750 29 E HN 0.814 nan 8.360 nan 0.000 0.477 30 R N -0.518 119.980 120.500 -0.003 0.000 2.057 30 R HA 0.073 4.422 4.340 0.015 0.000 0.229 30 R C 2.447 178.747 176.300 -0.001 0.000 1.136 30 R CA 1.420 57.519 56.100 -0.002 0.000 0.952 30 R CB -0.316 29.982 30.300 -0.003 0.000 0.848 30 R HN 0.432 nan 8.270 nan 0.000 0.430 31 I N 0.920 121.488 120.570 -0.004 0.000 2.353 31 I HA -0.226 3.953 4.170 0.015 0.000 0.248 31 I C 2.319 178.437 176.117 0.003 0.000 1.119 31 I CA 0.792 62.091 61.300 -0.002 0.000 1.417 31 I CB -0.198 37.797 38.000 -0.008 0.000 1.078 31 I HN 0.320 nan 8.210 nan 0.000 0.421 32 Q N 0.748 120.549 119.800 0.002 0.000 2.135 32 Q HA -0.251 4.098 4.340 0.015 0.000 0.204 32 Q C 2.116 178.120 176.000 0.008 0.000 0.981 32 Q CA 1.386 57.192 55.803 0.006 0.000 0.856 32 Q CB -0.398 28.342 28.738 0.004 0.000 0.902 32 Q HN 0.451 nan 8.270 nan 0.000 0.425 33 K N 0.723 121.126 120.400 0.006 0.000 2.026 33 K HA -0.114 4.215 4.320 0.015 0.000 0.208 33 K C 2.138 178.743 176.600 0.009 0.000 1.048 33 K CA 0.920 57.212 56.287 0.007 0.000 0.929 33 K CB -0.204 32.300 32.500 0.005 0.000 0.713 33 K HN 0.170 nan 8.250 nan 0.000 0.439 34 I N 1.233 121.808 120.570 0.008 0.000 2.208 34 I HA -0.322 3.856 4.170 0.015 0.000 0.245 34 I C 2.361 178.485 176.117 0.013 0.000 1.097 34 I CA 1.239 62.544 61.300 0.010 0.000 1.363 34 I CB -0.227 37.778 38.000 0.009 0.000 1.051 34 I HN 0.194 nan 8.210 nan 0.000 0.413 35 I N 0.392 120.971 120.570 0.015 0.000 2.179 35 I HA -0.311 3.867 4.170 0.015 0.000 0.242 35 I C 2.076 178.205 176.117 0.020 0.000 1.088 35 I CA 1.393 62.705 61.300 0.020 0.000 1.357 35 I CB -0.561 37.453 38.000 0.022 0.000 1.051 35 I HN 0.237 nan 8.210 nan 0.000 0.409 36 D N 0.816 121.226 120.400 0.016 0.000 2.178 36 D HA -0.164 4.484 4.640 0.015 0.000 0.201 36 D C 1.705 178.015 176.300 0.016 0.000 0.980 36 D CA 1.172 55.181 54.000 0.016 0.000 0.842 36 D CB -0.224 40.583 40.800 0.012 0.000 0.948 36 D HN 0.316 nan 8.370 nan 0.000 0.472 37 D N 0.002 120.411 120.400 0.014 0.000 2.077 37 D HA -0.073 4.576 4.640 0.015 0.000 0.196 37 D C 2.241 178.551 176.300 0.016 0.000 0.986 37 D CA 0.586 54.594 54.000 0.014 0.000 0.829 37 D CB -0.292 40.515 40.800 0.011 0.000 0.983 37 D HN 0.179 nan 8.370 nan 0.000 0.453 38 M N 0.092 119.702 119.600 0.017 0.000 2.108 38 M HA -0.191 4.298 4.480 0.015 0.000 0.257 38 M C 2.211 178.526 176.300 0.026 0.000 1.071 38 M CA 1.256 56.567 55.300 0.018 0.000 1.093 38 M CB -0.280 32.332 32.600 0.020 0.000 1.345 38 M HN 0.047 nan 8.290 nan 0.000 0.403 39 I N -0.430 120.157 120.570 0.028 0.000 2.252 39 I HA -0.275 3.903 4.170 0.015 0.000 0.245 39 I C 2.313 178.449 176.117 0.032 0.000 1.102 39 I CA 1.245 62.565 61.300 0.033 0.000 1.385 39 I CB -0.340 37.677 38.000 0.028 0.000 1.064 39 I HN 0.253 nan 8.210 nan 0.000 0.414 40 K N 0.272 120.687 120.400 0.025 0.000 2.097 40 K HA -0.111 4.218 4.320 0.015 0.000 0.205 40 K C 2.079 178.695 176.600 0.026 0.000 1.050 40 K CA 1.092 57.393 56.287 0.024 0.000 0.938 40 K CB -0.055 32.456 32.500 0.018 0.000 0.718 40 K HN 0.133 nan 8.250 nan 0.000 0.442 41 V N 1.531 121.459 119.914 0.023 0.000 2.379 41 V HA -0.220 3.908 4.120 0.015 0.000 0.245 41 V C 2.270 178.380 176.094 0.027 0.000 1.044 41 V CA 1.381 63.694 62.300 0.021 0.000 1.036 41 V CB -0.267 31.566 31.823 0.016 0.000 0.664 41 V HN 0.392 nan 8.190 nan 0.000 0.453 42 M N -0.251 119.369 119.600 0.035 0.000 2.080 42 M HA -0.253 4.236 4.480 0.015 0.000 0.260 42 M C 2.456 178.794 176.300 0.063 0.000 1.068 42 M CA 2.030 57.358 55.300 0.048 0.000 1.109 42 M CB -0.196 32.441 32.600 0.062 0.000 1.342 42 M HN 0.211 nan 8.290 nan 0.000 0.405 43 R N -0.103 120.441 120.500 0.074 0.000 2.090 43 R HA -0.104 4.245 4.340 0.015 0.000 0.228 43 R C 2.145 178.483 176.300 0.063 0.000 1.110 43 R CA 1.287 57.449 56.100 0.102 0.000 0.973 43 R CB -0.612 29.741 30.300 0.089 0.000 0.869 43 R HN 0.401 nan 8.270 nan 0.000 0.440 44 L N 0.151 121.397 121.223 0.038 0.000 2.353 44 L HA -0.009 4.340 4.340 0.015 0.000 0.220 44 L C 0.400 177.274 176.870 0.008 0.000 1.133 44 L CA 1.312 56.165 54.840 0.022 0.000 0.798 44 L CB 0.162 42.232 42.059 0.019 0.000 0.922 44 L HN 0.052 nan 8.230 nan 0.000 0.445 45 A N -0.323 122.497 122.820 0.001 0.000 3.266 45 A HA 0.545 4.873 4.320 0.015 0.000 0.310 45 A C -2.399 175.160 177.584 -0.041 0.000 1.066 45 A CA -1.054 50.974 52.037 -0.016 0.000 0.839 45 A CB -0.360 18.638 19.000 -0.003 0.000 1.192 45 A HN 0.098 nan 8.150 nan 0.000 0.496 46 P HA 0.021 nan 4.420 nan 0.000 0.240 46 P C 0.621 177.801 177.300 -0.199 0.000 1.079 46 P CA 1.726 64.704 63.100 -0.202 0.000 0.839 46 P CB 0.136 31.649 31.700 -0.312 0.000 0.750 47 G N 0.975 109.704 108.800 -0.120 0.000 2.725 47 G HA2 0.482 4.451 3.960 0.015 0.000 0.288 47 G HA3 0.482 4.451 3.960 0.015 0.000 0.288 47 G C 0.294 175.220 174.900 0.044 0.000 1.399 47 G CA -0.662 44.406 45.100 -0.053 0.000 0.859 47 G HN 0.229 nan 8.290 nan 0.000 0.479 48 V N -2.718 117.251 119.914 0.092 0.000 3.528 48 V HA 0.673 4.801 4.120 0.015 0.000 0.294 48 V C 0.730 176.920 176.094 0.161 0.000 1.404 48 V CA 0.506 62.919 62.300 0.189 0.000 1.065 48 V CB 0.126 32.108 31.823 0.264 0.000 0.904 48 V HN 1.251 nan 8.190 nan 0.000 0.435 49 G N 0.128 108.983 108.800 0.092 0.000 2.718 49 G HA2 0.660 4.629 3.960 0.015 0.000 0.295 49 G HA3 0.660 4.629 3.960 0.015 0.000 0.295 49 G C -2.171 172.769 174.900 0.067 0.000 1.421 49 G CA -0.514 44.642 45.100 0.093 0.000 0.902 49 G HN 0.132 nan 8.290 nan 0.000 0.501 50 L N 0.480 121.743 121.223 0.067 0.000 2.549 50 L HA 0.770 5.119 4.340 0.015 0.000 0.259 50 L C -0.797 176.074 176.870 0.001 0.000 0.934 50 L CA -0.585 54.264 54.840 0.015 0.000 0.865 50 L CB 1.657 43.726 42.059 0.016 0.000 1.352 50 L HN 0.996 nan 8.230 nan 0.000 0.410 51 A N 2.661 125.432 122.820 -0.083 0.000 2.350 51 A HA 0.751 5.080 4.320 0.015 0.000 0.324 51 A C 0.903 178.448 177.584 -0.065 0.000 1.118 51 A CA 0.209 52.212 52.037 -0.056 0.000 0.783 51 A CB 1.607 20.576 19.000 -0.052 0.000 1.236 51 A HN 1.105 nan 8.150 nan 0.000 0.457 52 A N 3.033 125.843 122.820 -0.017 0.000 1.894 52 A HA -0.143 4.185 4.320 0.015 0.000 0.220 52 A C -0.261 177.311 177.584 -0.020 0.000 1.237 52 A CA 2.622 54.654 52.037 -0.010 0.000 0.660 52 A CB -1.969 17.035 19.000 0.008 0.000 0.835 52 A HN 0.613 nan 8.150 nan 0.000 0.461 53 P HA -0.210 nan 4.420 nan 0.000 0.218 53 P C 1.247 178.528 177.300 -0.033 0.000 1.150 53 P CA 1.701 64.794 63.100 -0.011 0.000 0.841 53 P CB -0.188 31.516 31.700 0.007 0.000 0.784 54 Q N -0.961 118.786 119.800 -0.089 0.000 2.561 54 Q HA -0.068 4.281 4.340 0.015 0.000 0.217 54 Q C 1.342 177.323 176.000 -0.033 0.000 0.980 54 Q CA 0.712 56.461 55.803 -0.090 0.000 0.927 54 Q CB -0.398 28.236 28.738 -0.173 0.000 0.980 54 Q HN 0.456 nan 8.270 nan 0.000 0.525 55 I N -6.385 114.174 120.570 -0.018 0.000 3.994 55 I HA 0.457 4.636 4.170 0.015 0.000 0.323 55 I C 0.673 176.794 176.117 0.006 0.000 1.501 55 I CA 0.009 61.309 61.300 -0.001 0.000 1.112 55 I CB 0.718 38.718 38.000 -0.000 0.000 1.254 55 I HN 0.013 nan 8.210 nan 0.000 0.495 56 G N 1.643 110.448 108.800 0.008 0.000 2.143 56 G HA2 -0.202 3.767 3.960 0.015 0.000 0.249 56 G HA3 -0.202 3.767 3.960 0.015 0.000 0.249 56 G C -0.002 174.907 174.900 0.014 0.000 0.981 56 G CA 0.126 45.235 45.100 0.016 0.000 0.665 56 G HN 0.337 nan 8.290 nan 0.000 0.528 57 V N 2.084 122.004 119.914 0.009 0.000 2.304 57 V HA 0.368 4.497 4.120 0.015 0.000 0.269 57 V C -0.878 175.223 176.094 0.013 0.000 1.036 57 V CA -0.982 61.324 62.300 0.010 0.000 0.840 57 V CB 1.527 33.354 31.823 0.008 0.000 1.036 57 V HN 0.197 nan 8.190 nan 0.000 0.466 58 P HA 0.091 nan 4.420 nan 0.000 0.286 58 P C -0.266 177.045 177.300 0.019 0.000 1.577 58 P CA 0.399 63.510 63.100 0.019 0.000 0.805 58 P CB 0.093 31.805 31.700 0.020 0.000 1.706 59 L N -0.036 121.198 121.223 0.018 0.000 2.319 59 L HA 0.462 4.811 4.340 0.015 0.000 0.267 59 L C 1.128 178.013 176.870 0.026 0.000 1.011 59 L CA -1.241 53.610 54.840 0.020 0.000 0.818 59 L CB 2.018 44.087 42.059 0.015 0.000 1.316 59 L HN -0.220 nan 8.230 nan 0.000 0.432 60 R N 2.912 123.430 120.500 0.031 0.000 2.893 60 R HA 0.478 4.827 4.340 0.015 0.000 0.243 60 R C -0.999 175.328 176.300 0.046 0.000 1.481 60 R CA 0.109 56.233 56.100 0.040 0.000 1.250 60 R CB -0.385 29.942 30.300 0.045 0.000 1.213 60 R HN 0.453 nan 8.270 nan 0.000 0.609 61 I N 3.868 124.463 120.570 0.041 0.000 2.692 61 I HA 0.454 4.633 4.170 0.015 0.000 0.293 61 I C -0.258 175.885 176.117 0.043 0.000 1.200 61 I CA -1.086 60.240 61.300 0.044 0.000 1.036 61 I CB 2.380 40.401 38.000 0.035 0.000 1.258 61 I HN 0.351 nan 8.210 nan 0.000 0.421 62 I N 4.106 124.706 120.570 0.050 0.000 2.865 62 I HA 0.869 5.048 4.170 0.015 0.000 0.302 62 I C -1.119 175.035 176.117 0.062 0.000 1.140 62 I CA -0.949 60.384 61.300 0.056 0.000 1.021 62 I CB 2.304 40.344 38.000 0.066 0.000 1.233 62 I HN 0.337 nan 8.210 nan 0.000 0.427 63 V N 3.374 123.330 119.914 0.070 0.000 2.962 63 V HA 0.896 5.025 4.120 0.015 0.000 0.313 63 V C -0.849 175.314 176.094 0.115 0.000 1.099 63 V CA -0.721 61.630 62.300 0.084 0.000 0.971 63 V CB 1.716 33.579 31.823 0.066 0.000 1.028 63 V HN 1.015 nan 8.190 nan 0.000 0.430 64 L N -0.165 121.154 121.223 0.160 0.000 2.653 64 L HA 0.922 5.271 4.340 0.015 0.000 0.257 64 L C -0.952 176.085 176.870 0.279 0.000 0.969 64 L CA -0.601 54.384 54.840 0.242 0.000 0.869 64 L CB 2.135 44.379 42.059 0.308 0.000 1.439 64 L HN 0.987 nan 8.230 nan 0.000 0.414 65 E N 0.701 120.976 120.200 0.125 0.000 2.381 65 E HA 0.414 4.773 4.350 0.015 0.000 0.286 65 E C -2.233 174.091 176.600 -0.459 0.000 0.960 65 E CA -0.481 55.734 56.400 -0.309 0.000 0.793 65 E CB 2.430 32.023 29.700 -0.177 0.000 1.225 65 E HN 0.768 nan 8.360 nan 0.000 0.420 66 D N 2.773 122.564 120.400 -1.015 0.000 2.479 66 D HA 0.203 4.852 4.640 0.015 0.000 0.246 66 D C -0.948 175.096 176.300 -0.427 0.000 1.336 66 D CA -0.115 53.635 54.000 -0.418 0.000 0.967 66 D CB 1.631 42.376 40.800 -0.092 0.000 1.275 66 D HN 0.438 nan 8.370 nan 0.000 0.577 67 T N 0.539 114.813 114.554 -0.466 0.000 2.918 67 T HA 0.342 4.701 4.350 0.015 0.000 0.283 67 T C 1.464 176.064 174.700 -0.166 0.000 1.001 67 T CA -0.395 61.464 62.100 -0.402 0.000 1.041 67 T CB 1.596 70.039 68.868 -0.709 0.000 1.028 67 T HN 0.246 nan 8.240 nan 0.000 0.511 68 K N 0.596 120.878 120.400 -0.197 0.000 2.044 68 K HA -0.181 4.148 4.320 0.015 0.000 0.210 68 K C 2.213 178.768 176.600 -0.075 0.000 1.049 68 K CA 1.951 58.145 56.287 -0.154 0.000 0.927 68 K CB -0.211 32.136 32.500 -0.254 0.000 0.713 68 K HN 0.845 nan 8.250 nan 0.000 0.443 69 E N 0.597 120.746 120.200 -0.085 0.000 2.023 69 E HA -0.219 4.140 4.350 0.015 0.000 0.196 69 E C 1.898 178.569 176.600 0.119 0.000 1.003 69 E CA 1.358 57.759 56.400 0.001 0.000 0.809 69 E CB -0.219 29.483 29.700 0.003 0.000 0.755 69 E HN 0.400 nan 8.360 nan 0.000 0.449 70 Y N 0.288 120.550 120.300 -0.064 0.000 2.132 70 Y HA -0.280 4.289 4.550 0.032 0.000 0.280 70 Y C 2.384 178.245 175.900 -0.064 0.000 1.193 70 Y CA 0.937 59.003 58.100 -0.057 0.000 1.157 70 Y CB -0.143 38.285 38.460 -0.055 0.000 0.966 70 Y HN 0.190 nan 8.280 nan 0.000 0.511 71 I N -0.404 120.233 120.570 0.111 0.000 2.716 71 I HA -0.222 3.957 4.170 0.015 0.000 0.259 71 I C 2.523 178.633 176.117 -0.012 0.000 1.172 71 I CA 0.895 62.204 61.300 0.015 0.000 1.478 71 I CB -0.522 37.481 38.000 0.006 0.000 1.104 71 I HN 0.196 nan 8.210 nan 0.000 0.439 72 S N 0.988 116.688 115.700 -0.000 0.000 2.400 72 S HA -0.286 4.193 4.470 0.015 0.000 0.234 72 S C 1.162 175.748 174.600 -0.024 0.000 1.049 72 S CA 1.683 59.873 58.200 -0.016 0.000 1.039 72 S CB -1.404 61.789 63.200 -0.012 0.000 0.856 72 S HN 0.514 nan 8.310 nan 0.000 0.465 73 Y N 0.377 120.663 120.300 -0.023 0.000 2.595 73 Y HA 0.771 5.330 4.550 0.015 0.000 0.336 73 Y C 0.220 176.086 175.900 -0.057 0.000 0.996 73 Y CA -1.238 56.839 58.100 -0.038 0.000 1.260 73 Y CB -0.042 38.396 38.460 -0.037 0.000 1.108 73 Y HN 1.070 nan 8.280 nan 0.000 0.509 74 A N 4.244 127.025 122.820 -0.065 0.000 2.540 74 A HA 0.576 4.904 4.320 0.015 0.000 0.315 74 A C -3.381 174.154 177.584 -0.082 0.000 1.037 74 A CA -1.328 50.655 52.037 -0.091 0.000 0.940 74 A CB 0.425 19.352 19.000 -0.121 0.000 1.262 74 A HN 0.564 nan 8.150 nan 0.000 0.377 75 P HA 0.202 nan 4.420 nan 0.000 0.253 75 P C 1.414 178.676 177.300 -0.063 0.000 1.159 75 P CA 1.285 64.349 63.100 -0.060 0.000 0.779 75 P CB 0.574 32.242 31.700 -0.053 0.000 0.745 76 K N 3.523 123.894 120.400 -0.049 0.000 2.127 76 K HA -0.315 4.013 4.320 0.015 0.000 0.212 76 K C 2.062 178.637 176.600 -0.043 0.000 1.050 76 K CA 2.740 59.000 56.287 -0.044 0.000 0.929 76 K CB -1.925 30.557 32.500 -0.029 0.000 0.715 76 K HN 0.572 nan 8.250 nan 0.000 0.457 77 E N 0.773 120.954 120.200 -0.032 0.000 2.077 77 E HA -0.205 4.154 4.350 0.015 0.000 0.193 77 E C 1.995 178.579 176.600 -0.027 0.000 0.989 77 E CA 1.623 58.013 56.400 -0.017 0.000 0.800 77 E CB -0.568 29.131 29.700 -0.003 0.000 0.746 77 E HN 0.898 nan 8.360 nan 0.000 0.452 78 E N -0.108 120.062 120.200 -0.051 0.000 2.038 78 E HA -0.162 4.197 4.350 0.015 0.000 0.195 78 E C 2.261 178.753 176.600 -0.181 0.000 1.000 78 E CA 1.362 57.707 56.400 -0.092 0.000 0.803 78 E CB -0.299 29.328 29.700 -0.121 0.000 0.750 78 E HN 0.577 nan 8.360 nan 0.000 0.448 79 I N 0.658 121.120 120.570 -0.180 0.000 2.300 79 I HA -0.301 3.878 4.170 0.015 0.000 0.252 79 I C 2.401 178.430 176.117 -0.145 0.000 1.119 79 I CA 0.585 61.766 61.300 -0.198 0.000 1.384 79 I CB -0.215 37.709 38.000 -0.127 0.000 1.062 79 I HN 0.247 nan 8.210 nan 0.000 0.426 80 L N 0.595 121.765 121.223 -0.088 0.000 1.982 80 L HA -0.099 4.250 4.340 0.015 0.000 0.206 80 L C 2.695 179.546 176.870 -0.031 0.000 1.078 80 L CA 2.205 57.018 54.840 -0.045 0.000 0.749 80 L CB -0.954 41.094 42.059 -0.018 0.000 0.894 80 L HN 0.179 nan 8.230 nan 0.000 0.436 81 A N -1.187 121.638 122.820 0.009 0.000 1.927 81 A HA -0.312 4.016 4.320 0.015 0.000 0.220 81 A C 2.120 179.744 177.584 0.066 0.000 1.185 81 A CA 2.153 54.263 52.037 0.122 0.000 0.639 81 A CB -0.711 18.434 19.000 0.241 0.000 0.820 81 A HN 0.667 nan 8.150 nan 0.000 0.451 82 Q N -1.264 118.359 119.800 -0.296 0.000 2.435 82 Q HA -0.004 4.345 4.340 0.015 0.000 0.207 82 Q C -0.524 175.351 176.000 -0.209 0.000 0.956 82 Q CA 0.489 55.888 55.803 -0.673 0.000 0.917 82 Q CB -0.004 28.128 28.738 -1.009 0.000 0.997 82 Q HN 0.727 nan 8.270 nan 0.000 0.497 83 E N 1.036 121.170 120.200 -0.111 0.000 2.230 83 E HA -0.214 4.145 4.350 0.015 0.000 0.206 83 E C -0.446 176.165 176.600 0.018 0.000 1.309 83 E CA 0.093 56.480 56.400 -0.022 0.000 0.697 83 E CB -0.710 29.005 29.700 0.024 0.000 1.146 83 E HN 0.210 nan 8.360 nan 0.000 0.363 84 R N 1.734 122.204 120.500 -0.052 0.000 2.255 84 R HA 0.360 4.709 4.340 0.015 0.000 0.326 84 R C -0.335 175.993 176.300 0.046 0.000 0.986 84 R CA -0.308 55.794 56.100 0.003 0.000 0.847 84 R CB 0.661 30.814 30.300 -0.246 0.000 1.111 84 R HN 0.121 nan 8.270 nan 0.000 0.452 85 R N 3.011 123.588 120.500 0.127 0.000 2.686 85 R HA 0.229 4.578 4.340 0.015 0.000 0.286 85 R C -0.126 176.276 176.300 0.171 0.000 0.969 85 R CA -1.006 55.159 56.100 0.108 0.000 0.898 85 R CB 1.823 32.150 30.300 0.044 0.000 1.183 85 R HN 0.696 nan 8.270 nan 0.000 0.456 86 H N 1.759 120.891 119.070 0.103 0.000 2.745 86 H HA 0.225 4.781 4.556 -0.001 0.000 0.373 86 H C -0.641 174.783 175.328 0.160 0.000 1.226 86 H CA 0.104 56.169 56.048 0.027 0.000 1.435 86 H CB 0.587 30.305 29.762 -0.073 0.000 1.461 86 H HN 0.539 nan 8.280 nan 0.000 0.616 87 F N -1.183 118.726 119.950 -0.069 0.000 2.654 87 F HA 0.282 4.812 4.527 0.005 0.000 0.314 87 F C -1.375 174.442 175.800 0.027 0.000 1.116 87 F CA -1.370 56.572 58.000 -0.098 0.000 1.017 87 F CB 0.620 39.573 39.000 -0.078 0.000 1.285 87 F HN 0.308 nan 8.300 nan 0.000 0.448 88 D N 2.550 123.032 120.400 0.137 0.000 2.419 88 D HA 0.134 4.783 4.640 0.015 0.000 0.236 88 D C 0.079 176.434 176.300 0.091 0.000 1.165 88 D CA 0.081 54.120 54.000 0.064 0.000 0.882 88 D CB 0.676 41.525 40.800 0.082 0.000 1.201 88 D HN 0.772 nan 8.370 nan 0.000 0.443 89 L N 1.720 122.950 121.223 0.011 0.000 2.615 89 L HA 0.009 4.357 4.340 0.015 0.000 0.284 89 L C -0.289 176.650 176.870 0.116 0.000 1.237 89 L CA 0.981 55.847 54.840 0.043 0.000 0.905 89 L CB -0.160 41.906 42.059 0.010 0.000 1.149 89 L HN 0.419 nan 8.230 nan 0.000 0.499 90 M N 5.221 124.920 119.600 0.164 0.000 2.395 90 M HA 0.631 5.120 4.480 0.015 0.000 0.307 90 M C -1.675 174.687 176.300 0.105 0.000 1.091 90 M CA -0.688 54.698 55.300 0.142 0.000 0.919 90 M CB 1.800 34.507 32.600 0.179 0.000 1.662 90 M HN 0.381 nan 8.290 nan 0.000 0.440 91 V N 5.598 125.558 119.914 0.077 0.000 2.588 91 V HA 0.612 4.741 4.120 0.015 0.000 0.304 91 V C -0.736 175.395 176.094 0.063 0.000 1.042 91 V CA -0.538 61.802 62.300 0.067 0.000 0.877 91 V CB 2.160 34.018 31.823 0.058 0.000 0.996 91 V HN 0.922 nan 8.190 nan 0.000 0.425 92 M N 5.281 124.918 119.600 0.062 0.000 2.224 92 M HA 0.524 5.012 4.480 0.015 0.000 0.281 92 M C -0.922 175.424 176.300 0.077 0.000 1.025 92 M CA -0.688 54.650 55.300 0.063 0.000 0.954 92 M CB 2.227 34.850 32.600 0.038 0.000 1.639 92 M HN 0.574 nan 8.290 nan 0.000 0.461 93 V N 1.375 121.359 119.914 0.117 0.000 2.612 93 V HA 0.608 4.737 4.120 0.015 0.000 0.301 93 V C 0.352 176.554 176.094 0.180 0.000 1.046 93 V CA -0.554 61.822 62.300 0.128 0.000 0.946 93 V CB 1.603 33.496 31.823 0.116 0.000 1.003 93 V HN 1.004 nan 8.190 nan 0.000 0.459 94 N N 1.145 119.926 118.700 0.135 0.000 2.725 94 N HA -0.112 4.637 4.740 0.015 0.000 0.251 94 N C -2.261 173.297 175.510 0.079 0.000 1.031 94 N CA 1.225 54.355 53.050 0.134 0.000 0.720 94 N CB -1.523 37.111 38.487 0.245 0.000 0.930 94 N HN 0.880 nan 8.380 nan 0.000 0.543 95 P HA 0.207 nan 4.420 nan 0.000 0.275 95 P C -0.273 177.022 177.300 -0.009 0.000 1.228 95 P CA -0.179 62.924 63.100 0.005 0.000 0.786 95 P CB 1.309 33.015 31.700 0.010 0.000 0.927 96 V N 4.331 124.225 119.914 -0.034 0.000 2.445 96 V HA 0.222 4.351 4.120 0.015 0.000 0.283 96 V C 0.246 176.308 176.094 -0.053 0.000 1.014 96 V CA -0.572 61.705 62.300 -0.038 0.000 0.852 96 V CB 1.305 33.102 31.823 -0.043 0.000 1.021 96 V HN 0.484 nan 8.190 nan 0.000 0.435 97 L N 4.590 125.781 121.223 -0.052 0.000 2.326 97 L HA 0.717 5.066 4.340 0.015 0.000 0.278 97 L C -0.256 176.556 176.870 -0.097 0.000 1.092 97 L CA -0.095 54.703 54.840 -0.070 0.000 0.810 97 L CB 1.192 43.214 42.059 -0.061 0.000 1.153 97 L HN 0.619 nan 8.230 nan 0.000 0.439 98 K N 3.454 123.782 120.400 -0.120 0.000 2.525 98 K HA 0.257 4.585 4.320 0.015 0.000 0.254 98 K C -1.178 175.298 176.600 -0.206 0.000 0.934 98 K CA -0.648 55.541 56.287 -0.162 0.000 0.802 98 K CB 1.255 33.684 32.500 -0.118 0.000 1.295 98 K HN 0.563 nan 8.250 nan 0.000 0.433 99 E N 4.524 124.512 120.200 -0.353 0.000 2.392 99 E HA 0.052 4.411 4.350 0.015 0.000 0.264 99 E C -0.376 176.125 176.600 -0.165 0.000 1.024 99 E CA 0.113 56.287 56.400 -0.377 0.000 0.903 99 E CB 0.847 30.006 29.700 -0.900 0.000 0.963 99 E HN 0.683 nan 8.360 nan 0.000 0.432 100 R N 1.185 121.645 120.500 -0.066 0.000 2.276 100 R HA 0.064 4.413 4.340 0.015 0.000 0.196 100 R C 0.665 176.976 176.300 0.020 0.000 0.961 100 R CA 0.699 56.787 56.100 -0.020 0.000 1.024 100 R CB 0.058 30.356 30.300 -0.004 0.000 0.940 100 R HN 0.759 nan 8.270 nan 0.000 0.480 101 S N -0.502 115.237 115.700 0.066 0.000 2.703 101 S HA 0.061 4.540 4.470 0.015 0.000 0.273 101 S C -0.649 174.079 174.600 0.214 0.000 1.178 101 S CA -0.977 57.288 58.200 0.108 0.000 0.838 101 S CB 0.630 63.892 63.200 0.102 0.000 1.178 101 S HN 0.333 nan 8.310 nan 0.000 0.494 102 N N -0.440 118.368 118.700 0.180 0.000 2.235 102 N HA 0.180 4.929 4.740 0.015 0.000 0.209 102 N C -0.332 175.279 175.510 0.168 0.000 1.122 102 N CA -0.763 52.408 53.050 0.201 0.000 0.845 102 N CB 0.094 38.647 38.487 0.111 0.000 1.004 102 N HN 0.321 nan 8.380 nan 0.000 0.499 103 K N 1.450 121.972 120.400 0.203 0.000 2.298 103 K HA 0.245 4.573 4.320 0.015 0.000 0.280 103 K C -0.169 176.544 176.600 0.190 0.000 1.032 103 K CA 0.073 56.527 56.287 0.278 0.000 0.958 103 K CB 1.356 34.002 32.500 0.243 0.000 0.978 103 K HN 0.157 nan 8.250 nan 0.000 0.472 104 K N 0.508 120.999 120.400 0.152 0.000 2.279 104 K HA 0.777 5.106 4.320 0.015 0.000 0.238 104 K C -1.083 175.355 176.600 -0.271 0.000 1.084 104 K CA -1.065 55.133 56.287 -0.147 0.000 0.885 104 K CB 1.985 34.358 32.500 -0.212 0.000 1.319 104 K HN 0.632 nan 8.250 nan 0.000 0.494 105 A N 0.780 123.483 122.820 -0.196 0.000 2.605 105 A HA 0.550 4.879 4.320 0.015 0.000 0.294 105 A C -1.998 175.498 177.584 -0.147 0.000 1.062 105 A CA -0.662 51.291 52.037 -0.139 0.000 0.682 105 A CB 1.277 20.366 19.000 0.150 0.000 1.278 105 A HN 0.532 nan 8.150 nan 0.000 0.410 106 L N 1.637 122.647 121.223 -0.355 0.000 2.349 106 L HA 0.861 5.210 4.340 0.015 0.000 0.278 106 L C -1.797 174.648 176.870 -0.708 0.000 0.996 106 L CA -0.453 54.159 54.840 -0.381 0.000 0.825 106 L CB 1.093 42.937 42.059 -0.359 0.000 1.243 106 L HN 0.828 nan 8.230 nan 0.000 0.412 107 F N 2.155 122.086 119.950 -0.032 0.000 2.745 107 F HA 0.397 4.935 4.527 0.018 0.000 0.316 107 F C -0.665 175.127 175.800 -0.014 0.000 1.155 107 F CA -0.548 57.497 58.000 0.076 0.000 0.937 107 F CB 1.597 40.808 39.000 0.352 0.000 1.361 107 F HN 0.116 nan 8.300 nan 0.000 0.472 108 F N 1.452 121.639 119.950 0.395 0.000 2.410 108 F HA 0.389 4.924 4.527 0.013 0.000 0.348 108 F C 0.209 176.141 175.800 0.221 0.000 1.106 108 F CA -0.036 58.114 58.000 0.250 0.000 1.163 108 F CB 0.842 39.952 39.000 0.182 0.000 1.129 108 F HN 0.243 nan 8.300 nan 0.000 0.516 109 E N 0.945 121.295 120.200 0.249 0.000 2.244 109 E HA 0.705 5.064 4.350 0.015 0.000 0.266 109 E C -0.355 176.076 176.600 -0.281 0.000 0.914 109 E CA -0.894 55.490 56.400 -0.028 0.000 0.794 109 E CB 2.342 31.961 29.700 -0.135 0.000 1.210 109 E HN 0.776 nan 8.360 nan 0.000 0.414 110 G N -0.034 108.551 108.800 -0.358 0.000 2.680 110 G HA2 0.561 4.530 3.960 0.015 0.000 0.290 110 G HA3 0.561 4.530 3.960 0.015 0.000 0.290 110 G C -1.626 173.097 174.900 -0.294 0.000 1.355 110 G CA -0.388 44.513 45.100 -0.333 0.000 0.903 110 G HN 0.583 nan 8.290 nan 0.000 0.474 111 C N 0.782 120.078 119.300 -0.006 0.000 2.880 111 C HA 0.527 4.996 4.460 0.015 0.000 0.320 111 C C 1.343 176.447 174.990 0.191 0.000 1.176 111 C CA -0.599 58.529 59.018 0.184 0.000 1.390 111 C CB 0.656 28.684 27.740 0.481 0.000 1.846 111 C HN 0.794 nan 8.230 nan 0.000 0.478 112 L N 2.959 124.268 121.223 0.143 0.000 2.456 112 L HA 0.014 4.363 4.340 0.015 0.000 0.224 112 L C 2.098 179.049 176.870 0.135 0.000 1.148 112 L CA 1.129 56.034 54.840 0.108 0.000 0.825 112 L CB 0.126 42.221 42.059 0.060 0.000 0.937 112 L HN 0.843 nan 8.230 nan 0.000 0.450 113 S N -1.485 114.329 115.700 0.189 0.000 2.558 113 S HA 0.119 4.597 4.470 0.015 0.000 0.217 113 S C 0.395 175.121 174.600 0.210 0.000 0.975 113 S CA 0.082 58.390 58.200 0.181 0.000 0.912 113 S CB 0.464 63.780 63.200 0.193 0.000 0.776 113 S HN 0.078 nan 8.310 nan 0.000 0.526 114 V N 3.578 123.655 119.914 0.271 0.000 2.538 114 V HA 0.253 4.382 4.120 0.015 0.000 0.265 114 V C -0.888 175.407 176.094 0.335 0.000 0.977 114 V CA -1.142 61.340 62.300 0.303 0.000 0.852 114 V CB 1.129 33.183 31.823 0.386 0.000 1.058 114 V HN 0.315 nan 8.190 nan 0.000 0.462 115 D N 2.280 122.843 120.400 0.272 0.000 2.340 115 D HA 0.588 5.236 4.640 0.015 0.000 0.251 115 D C 1.091 177.575 176.300 0.306 0.000 1.080 115 D CA 0.264 54.403 54.000 0.232 0.000 0.971 115 D CB 2.026 42.910 40.800 0.139 0.000 1.137 115 D HN 0.770 nan 8.370 nan 0.000 0.475 116 G N -0.597 108.283 108.800 0.133 0.000 2.195 116 G HA2 -0.198 3.770 3.960 0.015 0.000 0.246 116 G HA3 -0.198 3.770 3.960 0.015 0.000 0.246 116 G C -0.120 174.497 174.900 -0.471 0.000 0.984 116 G CA 0.307 45.347 45.100 -0.101 0.000 0.633 116 G HN 0.484 nan 8.290 nan 0.000 0.525 117 F N -0.432 119.502 119.950 -0.027 0.000 2.629 117 F HA 0.922 5.457 4.527 0.014 0.000 0.316 117 F C 0.497 176.263 175.800 -0.057 0.000 1.081 117 F CA -1.208 56.694 58.000 -0.163 0.000 0.954 117 F CB 1.648 40.439 39.000 -0.349 0.000 1.337 117 F HN -0.038 nan 8.300 nan 0.000 0.474 118 R N 0.858 121.389 120.500 0.051 0.000 2.781 118 R HA 0.907 5.256 4.340 0.015 0.000 0.269 118 R C -1.777 174.764 176.300 0.401 0.000 1.025 118 R CA -1.457 54.791 56.100 0.247 0.000 0.914 118 R CB 1.947 32.323 30.300 0.126 0.000 1.236 118 R HN 0.819 nan 8.270 nan 0.000 0.465 119 A N 0.141 123.386 122.820 0.708 0.000 2.582 119 A HA 0.644 4.972 4.320 0.015 0.000 0.297 119 A C -1.357 176.397 177.584 0.283 0.000 1.059 119 A CA -0.300 52.119 52.037 0.637 0.000 0.705 119 A CB 1.520 20.942 19.000 0.702 0.000 1.279 119 A HN 0.742 nan 8.150 nan 0.000 0.404 120 A N 0.941 123.577 122.820 -0.307 0.000 2.450 120 A HA 0.605 4.934 4.320 0.015 0.000 0.255 120 A C 0.393 177.896 177.584 -0.133 0.000 1.096 120 A CA 0.391 52.086 52.037 -0.570 0.000 0.778 120 A CB -0.148 18.326 19.000 -0.878 0.000 1.031 120 A HN 2.332 nan 8.150 nan 0.000 0.494 121 V N 0.847 120.726 119.914 -0.058 0.000 2.876 121 V HA 0.648 4.777 4.120 0.015 0.000 0.312 121 V C -0.446 175.630 176.094 -0.031 0.000 1.085 121 V CA -0.812 61.493 62.300 0.008 0.000 0.945 121 V CB 1.770 33.655 31.823 0.104 0.000 1.017 121 V HN 0.947 nan 8.190 nan 0.000 0.428 122 E N 3.629 123.801 120.200 -0.047 0.000 2.259 122 E HA 0.521 4.879 4.350 0.015 0.000 0.281 122 E C -0.854 175.703 176.600 -0.071 0.000 1.027 122 E CA -0.723 55.627 56.400 -0.083 0.000 0.838 122 E CB 0.779 30.414 29.700 -0.109 0.000 1.066 122 E HN 0.663 nan 8.360 nan 0.000 0.401 123 R N 2.883 123.339 120.500 -0.075 0.000 2.837 123 R HA 0.282 4.631 4.340 0.015 0.000 0.271 123 R C -1.140 175.117 176.300 -0.071 0.000 0.993 123 R CA -0.951 55.130 56.100 -0.031 0.000 0.931 123 R CB 0.746 31.050 30.300 0.007 0.000 1.206 123 R HN 0.509 nan 8.270 nan 0.000 0.474 124 Y N 1.047 121.350 120.300 0.005 0.000 2.411 124 Y HA 0.060 4.619 4.550 0.014 0.000 0.333 124 Y C 1.986 177.899 175.900 0.022 0.000 1.186 124 Y CA 0.246 58.358 58.100 0.020 0.000 1.381 124 Y CB 0.601 39.069 38.460 0.013 0.000 1.273 124 Y HN 0.476 nan 8.280 nan 0.000 0.546 125 L N 1.597 122.918 121.223 0.163 0.000 2.156 125 L HA -0.084 4.265 4.340 0.015 0.000 0.208 125 L C 0.321 177.257 176.870 0.110 0.000 1.095 125 L CA 1.235 56.150 54.840 0.124 0.000 0.770 125 L CB -0.017 42.116 42.059 0.124 0.000 0.914 125 L HN 0.718 nan 8.230 nan 0.000 0.439 126 E N -1.302 118.975 120.200 0.128 0.000 2.292 126 E HA 0.545 4.904 4.350 0.015 0.000 0.272 126 E C -1.182 175.448 176.600 0.050 0.000 0.881 126 E CA -0.577 55.867 56.400 0.073 0.000 0.754 126 E CB 2.826 32.567 29.700 0.068 0.000 1.201 126 E HN -0.161 nan 8.360 nan 0.000 0.425 127 V N 1.817 121.730 119.914 -0.001 0.000 3.206 127 V HA 0.643 4.771 4.120 0.015 0.000 0.305 127 V C -1.698 174.363 176.094 -0.055 0.000 1.257 127 V CA -0.736 61.538 62.300 -0.043 0.000 1.057 127 V CB 2.343 34.133 31.823 -0.055 0.000 1.075 127 V HN 0.598 nan 8.190 nan 0.000 0.443 128 V N 3.484 123.357 119.914 -0.069 0.000 2.735 128 V HA 0.859 4.988 4.120 0.015 0.000 0.310 128 V C -1.333 174.718 176.094 -0.072 0.000 1.061 128 V CA -0.192 62.069 62.300 -0.066 0.000 0.913 128 V CB 2.176 33.962 31.823 -0.060 0.000 1.005 128 V HN 0.889 nan 8.190 nan 0.000 0.428 129 V N 4.415 124.287 119.914 -0.070 0.000 2.612 129 V HA 0.573 4.702 4.120 0.015 0.000 0.301 129 V C -0.073 175.976 176.094 -0.075 0.000 1.059 129 V CA -0.360 61.898 62.300 -0.069 0.000 0.886 129 V CB 1.763 33.548 31.823 -0.062 0.000 1.007 129 V HN 1.008 nan 8.190 nan 0.000 0.426 130 T N 0.942 115.444 114.554 -0.086 0.000 2.929 130 T HA 0.979 5.338 4.350 0.015 0.000 0.284 130 T C 0.265 174.875 174.700 -0.150 0.000 1.014 130 T CA 0.078 62.107 62.100 -0.119 0.000 1.051 130 T CB 2.027 70.821 68.868 -0.122 0.000 1.028 130 T HN 1.689 nan 8.240 nan 0.000 0.485 131 G N 0.487 109.140 108.800 -0.245 0.000 2.367 131 G HA2 0.397 4.366 3.960 0.015 0.000 0.272 131 G HA3 0.397 4.366 3.960 0.015 0.000 0.272 131 G C -2.218 172.415 174.900 -0.445 0.000 1.271 131 G CA -1.036 43.868 45.100 -0.327 0.000 0.893 131 G HN 0.729 nan 8.290 nan 0.000 0.485 132 Y N 1.063 121.364 120.300 0.001 0.000 2.509 132 Y HA 0.590 5.146 4.550 0.010 0.000 0.341 132 Y C 0.385 176.289 175.900 0.007 0.000 1.038 132 Y CA -0.425 57.678 58.100 0.004 0.000 1.089 132 Y CB 1.867 40.329 38.460 0.004 0.000 1.241 132 Y HN 0.794 nan 8.280 nan 0.000 0.468 133 D N -0.363 120.138 120.400 0.168 0.000 2.539 133 D HA 0.300 4.949 4.640 0.015 0.000 0.276 133 D C 1.032 177.387 176.300 0.092 0.000 1.206 133 D CA -0.586 53.474 54.000 0.101 0.000 1.081 133 D CB 0.514 41.356 40.800 0.069 0.000 1.142 133 D HN 0.396 nan 8.370 nan 0.000 0.595 134 R N -1.048 119.489 120.500 0.062 0.000 2.136 134 R HA -0.223 4.126 4.340 0.015 0.000 0.242 134 R C 1.715 178.036 176.300 0.036 0.000 1.131 134 R CA 2.018 58.145 56.100 0.045 0.000 0.937 134 R CB -0.449 29.873 30.300 0.036 0.000 0.863 134 R HN 0.504 nan 8.270 nan 0.000 0.435 135 Q N -1.061 118.762 119.800 0.039 0.000 2.466 135 Q HA 0.119 4.468 4.340 0.015 0.000 0.210 135 Q C 0.778 176.796 176.000 0.029 0.000 0.961 135 Q CA 0.766 56.586 55.803 0.028 0.000 0.953 135 Q CB 0.479 29.234 28.738 0.028 0.000 1.011 135 Q HN 0.631 nan 8.270 nan 0.000 0.516 136 G N 0.691 109.519 108.800 0.046 0.000 2.147 136 G HA2 -0.348 3.621 3.960 0.015 0.000 0.244 136 G HA3 -0.348 3.621 3.960 0.015 0.000 0.244 136 G C -0.031 174.961 174.900 0.155 0.000 1.005 136 G CA 0.213 45.331 45.100 0.031 0.000 0.713 136 G HN 0.297 nan 8.290 nan 0.000 0.515 137 K N 0.705 121.204 120.400 0.166 0.000 2.258 137 K HA 0.383 4.712 4.320 0.015 0.000 0.284 137 K C 0.872 177.587 176.600 0.191 0.000 1.051 137 K CA -0.806 55.576 56.287 0.159 0.000 0.923 137 K CB 0.351 32.901 32.500 0.084 0.000 1.046 137 K HN 0.316 nan 8.250 nan 0.000 0.474 138 R N 4.223 124.820 120.500 0.162 0.000 2.522 138 R HA 0.113 4.462 4.340 0.015 0.000 0.284 138 R C 0.333 176.589 176.300 -0.073 0.000 1.032 138 R CA 0.386 56.450 56.100 -0.060 0.000 1.049 138 R CB -0.015 30.246 30.300 -0.064 0.000 0.956 138 R HN 0.595 nan 8.270 nan 0.000 0.422 139 I N -2.306 118.182 120.570 -0.138 0.000 3.191 139 I HA 0.574 4.752 4.170 0.015 0.000 0.313 139 I C -1.063 174.992 176.117 -0.103 0.000 1.193 139 I CA -1.078 60.172 61.300 -0.083 0.000 0.968 139 I CB 2.743 40.718 38.000 -0.041 0.000 1.262 139 I HN 0.453 nan 8.210 nan 0.000 0.456 140 E N 1.626 121.784 120.200 -0.070 0.000 2.290 140 E HA 0.654 5.013 4.350 0.015 0.000 0.274 140 E C -1.924 174.643 176.600 -0.055 0.000 0.889 140 E CA -0.693 55.666 56.400 -0.069 0.000 0.760 140 E CB 3.076 32.739 29.700 -0.062 0.000 1.206 140 E HN 0.526 nan 8.360 nan 0.000 0.419 141 V N 4.125 124.004 119.914 -0.060 0.000 2.588 141 V HA 0.409 4.538 4.120 0.015 0.000 0.304 141 V C -0.549 175.506 176.094 -0.065 0.000 1.042 141 V CA -0.917 61.347 62.300 -0.060 0.000 0.877 141 V CB 1.960 33.743 31.823 -0.067 0.000 0.996 141 V HN 0.626 nan 8.190 nan 0.000 0.425 142 N N 3.212 121.876 118.700 -0.060 0.000 2.417 142 N HA 0.790 5.539 4.740 0.015 0.000 0.274 142 N C -0.488 174.981 175.510 -0.068 0.000 0.987 142 N CA -0.133 52.883 53.050 -0.056 0.000 0.912 142 N CB 2.619 41.083 38.487 -0.038 0.000 1.177 142 N HN 0.831 nan 8.380 nan 0.000 0.490 143 A N 1.244 124.020 122.820 -0.074 0.000 2.530 143 A HA 0.863 5.192 4.320 0.015 0.000 0.288 143 A C -0.699 176.855 177.584 -0.050 0.000 1.172 143 A CA -0.530 51.453 52.037 -0.091 0.000 0.733 143 A CB 1.470 20.373 19.000 -0.162 0.000 1.320 143 A HN 0.622 nan 8.150 nan 0.000 0.419 144 S N -1.596 114.079 115.700 -0.042 0.000 2.643 144 S HA 0.858 5.337 4.470 0.015 0.000 0.270 144 S C 0.427 175.036 174.600 0.015 0.000 1.166 144 S CA 0.327 58.529 58.200 0.003 0.000 0.815 144 S CB 0.584 63.797 63.200 0.022 0.000 1.139 144 S HN 2.830 nan 8.310 nan 0.000 0.472 145 G N 0.904 109.737 108.800 0.054 0.000 2.569 145 G HA2 -0.316 3.653 3.960 0.015 0.000 0.259 145 G HA3 -0.316 3.653 3.960 0.015 0.000 0.259 145 G C 0.621 175.595 174.900 0.123 0.000 1.263 145 G CA 0.370 45.529 45.100 0.098 0.000 0.928 145 G HN 1.064 nan 8.290 nan 0.000 0.572 146 W N 0.866 122.131 121.300 -0.059 0.000 2.335 146 W HA -0.147 4.518 4.660 0.009 0.000 0.311 146 W C 2.769 179.278 176.519 -0.016 0.000 1.213 146 W CA 2.288 59.605 57.345 -0.046 0.000 1.274 146 W CB -0.168 29.268 29.460 -0.040 0.000 1.148 146 W HN 0.764 nan 8.180 nan 0.000 0.498 147 Q N 0.215 120.049 119.800 0.057 0.000 2.181 147 Q HA -0.201 4.148 4.340 0.015 0.000 0.205 147 Q C 2.234 178.100 176.000 -0.223 0.000 0.980 147 Q CA 1.948 57.630 55.803 -0.202 0.000 0.862 147 Q CB -0.329 28.108 28.738 -0.501 0.000 0.905 147 Q HN 0.214 nan 8.270 nan 0.000 0.429 148 A N 0.835 123.571 122.820 -0.141 0.000 1.969 148 A HA -0.176 4.153 4.320 0.015 0.000 0.218 148 A C 2.045 179.563 177.584 -0.110 0.000 1.169 148 A CA 1.314 53.289 52.037 -0.102 0.000 0.635 148 A CB -0.483 18.496 19.000 -0.034 0.000 0.810 148 A HN 0.371 nan 8.150 nan 0.000 0.445 149 R N -0.171 120.214 120.500 -0.191 0.000 2.073 149 R HA -0.006 4.343 4.340 0.015 0.000 0.229 149 R C 1.886 178.045 176.300 -0.235 0.000 1.120 149 R CA 1.425 57.368 56.100 -0.261 0.000 0.967 149 R CB -0.348 29.621 30.300 -0.551 0.000 0.862 149 R HN 0.534 nan 8.270 nan 0.000 0.436 150 I N 1.041 121.441 120.570 -0.283 0.000 2.163 150 I HA -0.328 3.851 4.170 0.015 0.000 0.243 150 I C 2.276 178.380 176.117 -0.022 0.000 1.085 150 I CA 1.275 62.487 61.300 -0.146 0.000 1.347 150 I CB -0.335 37.627 38.000 -0.063 0.000 1.044 150 I HN 0.247 nan 8.210 nan 0.000 0.408 151 L N 0.157 121.344 121.223 -0.059 0.000 2.042 151 L HA -0.284 4.064 4.340 0.015 0.000 0.210 151 L C 2.748 179.622 176.870 0.006 0.000 1.076 151 L CA 1.670 56.493 54.840 -0.028 0.000 0.749 151 L CB -0.555 41.461 42.059 -0.072 0.000 0.893 151 L HN 0.341 nan 8.230 nan 0.000 0.432 152 Q N -1.350 118.450 119.800 -0.001 0.000 2.046 152 Q HA -0.262 4.086 4.340 0.015 0.000 0.200 152 Q C 2.090 178.108 176.000 0.031 0.000 0.975 152 Q CA 1.825 57.637 55.803 0.015 0.000 0.836 152 Q CB -0.308 28.447 28.738 0.028 0.000 0.896 152 Q HN 0.551 nan 8.270 nan 0.000 0.428 153 H N 0.777 119.820 119.070 -0.044 0.000 2.289 153 H HA -0.155 4.410 4.556 0.014 0.000 0.296 153 H C 1.920 177.274 175.328 0.044 0.000 1.091 153 H CA 1.844 57.873 56.048 -0.033 0.000 1.274 153 H CB 0.297 30.028 29.762 -0.051 0.000 1.364 153 H HN 0.121 nan 8.280 nan 0.000 0.490 154 E N 0.048 120.426 120.200 0.296 0.000 2.051 154 E HA -0.161 4.198 4.350 0.015 0.000 0.192 154 E C 2.730 179.427 176.600 0.162 0.000 0.991 154 E CA 1.154 57.737 56.400 0.306 0.000 0.799 154 E CB -0.915 28.911 29.700 0.209 0.000 0.748 154 E HN 0.530 nan 8.360 nan 0.000 0.449 155 C N 1.387 120.734 119.300 0.077 0.000 2.413 155 C HA -0.144 4.325 4.460 0.015 0.000 0.276 155 C C 2.279 177.275 174.990 0.011 0.000 1.248 155 C CA 0.670 59.711 59.018 0.039 0.000 1.742 155 C CB -0.918 26.829 27.740 0.011 0.000 2.017 155 C HN 0.402 nan 8.230 nan 0.000 0.481 156 D N -0.257 120.116 120.400 -0.045 0.000 2.116 156 D HA -0.148 4.501 4.640 0.015 0.000 0.193 156 D C 1.988 178.220 176.300 -0.112 0.000 0.998 156 D CA 1.244 55.176 54.000 -0.113 0.000 0.836 156 D CB -0.618 40.052 40.800 -0.217 0.000 0.951 156 D HN 0.567 nan 8.370 nan 0.000 0.449 157 H N -0.008 119.001 119.070 -0.102 0.000 2.394 157 H HA -0.099 4.466 4.556 0.015 0.000 0.297 157 H C 2.203 177.503 175.328 -0.046 0.000 1.113 157 H CA 0.814 56.813 56.048 -0.082 0.000 1.277 157 H CB -0.355 29.377 29.762 -0.050 0.000 1.370 157 H HN 0.234 nan 8.280 nan 0.000 0.506 158 L N 0.130 121.412 121.223 0.097 0.000 2.362 158 L HA -0.112 4.237 4.340 0.015 0.000 0.219 158 L C 0.996 177.883 176.870 0.029 0.000 1.134 158 L CA 0.821 55.695 54.840 0.056 0.000 0.807 158 L CB -0.054 42.033 42.059 0.046 0.000 0.927 158 L HN 0.093 nan 8.230 nan 0.000 0.447 159 D N -0.263 120.143 120.400 0.010 0.000 2.462 159 D HA 0.155 4.804 4.640 0.015 0.000 0.221 159 D C 1.204 177.501 176.300 -0.006 0.000 1.173 159 D CA 0.565 54.566 54.000 0.001 0.000 0.831 159 D CB 0.868 41.663 40.800 -0.009 0.000 1.001 159 D HN 0.260 nan 8.370 nan 0.000 0.499 160 G N 1.895 110.690 108.800 -0.008 0.000 2.198 160 G HA2 -0.246 3.723 3.960 0.015 0.000 0.257 160 G HA3 -0.246 3.723 3.960 0.015 0.000 0.257 160 G C -0.045 174.816 174.900 -0.064 0.000 1.042 160 G CA -0.255 44.831 45.100 -0.022 0.000 0.791 160 G HN 0.214 nan 8.290 nan 0.000 0.502 161 N N -0.209 118.423 118.700 -0.114 0.000 2.321 161 N HA 0.710 5.458 4.740 0.015 0.000 0.299 161 N C 0.082 175.433 175.510 -0.265 0.000 1.048 161 N CA -0.393 52.572 53.050 -0.142 0.000 0.836 161 N CB 1.978 40.400 38.487 -0.108 0.000 1.269 161 N HN 0.248 nan 8.380 nan 0.000 0.486 162 L N 1.310 122.410 121.223 -0.204 0.000 2.319 162 L HA 0.378 4.727 4.340 0.015 0.000 0.267 162 L C 1.567 178.391 176.870 -0.076 0.000 1.011 162 L CA -1.034 53.684 54.840 -0.203 0.000 0.818 162 L CB 1.165 43.156 42.059 -0.113 0.000 1.316 162 L HN 0.651 nan 8.230 nan 0.000 0.432 163 Y N 0.948 121.168 120.300 -0.134 0.000 2.207 163 Y HA -0.187 4.372 4.550 0.016 0.000 0.287 163 Y C 1.946 177.862 175.900 0.027 0.000 1.156 163 Y CA 1.417 59.506 58.100 -0.018 0.000 1.182 163 Y CB -1.003 37.518 38.460 0.102 0.000 0.979 163 Y HN 0.350 nan 8.280 nan 0.000 0.521 164 V N -1.221 118.322 119.914 -0.617 0.000 2.546 164 V HA -0.283 3.845 4.120 0.015 0.000 0.254 164 V C 1.333 177.274 176.094 -0.254 0.000 1.076 164 V CA 2.268 64.258 62.300 -0.516 0.000 1.087 164 V CB -0.653 30.846 31.823 -0.542 0.000 0.674 164 V HN 0.472 nan 8.190 nan 0.000 0.470 165 D N 0.085 120.386 120.400 -0.165 0.000 2.339 165 D HA 0.113 4.762 4.640 0.015 0.000 0.217 165 D C 1.435 177.696 176.300 -0.065 0.000 1.050 165 D CA 0.513 54.449 54.000 -0.106 0.000 0.856 165 D CB 0.304 41.057 40.800 -0.079 0.000 0.922 165 D HN 0.589 nan 8.370 nan 0.000 0.518 166 K N 0.310 120.686 120.400 -0.040 0.000 2.564 166 K HA 0.199 4.528 4.320 0.015 0.000 0.201 166 K C 0.602 177.212 176.600 0.016 0.000 1.086 166 K CA -0.142 56.140 56.287 -0.008 0.000 1.062 166 K CB 0.986 33.491 32.500 0.008 0.000 0.849 166 K HN 0.126 nan 8.250 nan 0.000 0.529 167 M N -0.606 119.005 119.600 0.018 0.000 2.291 167 M HA 0.319 4.807 4.480 0.015 0.000 0.324 167 M C 0.152 176.466 176.300 0.024 0.000 1.148 167 M CA -0.624 54.711 55.300 0.059 0.000 1.104 167 M CB 0.920 33.593 32.600 0.123 0.000 1.483 167 M HN -0.358 nan 8.290 nan 0.000 0.467 168 V N 2.578 122.503 119.914 0.018 0.000 2.585 168 V HA 0.167 4.296 4.120 0.015 0.000 0.296 168 V C -1.943 174.166 176.094 0.025 0.000 1.035 168 V CA -0.966 61.332 62.300 -0.004 0.000 1.084 168 V CB 0.098 31.894 31.823 -0.046 0.000 0.953 168 V HN 0.751 nan 8.190 nan 0.000 0.483 169 P HA 0.055 nan 4.420 nan 0.000 0.266 169 P C 0.158 177.493 177.300 0.058 0.000 1.193 169 P CA -0.021 63.095 63.100 0.026 0.000 0.770 169 P CB 0.119 31.825 31.700 0.010 0.000 0.836 170 R N -0.110 120.440 120.500 0.082 0.000 3.387 170 R HA -0.204 4.145 4.340 0.015 0.000 0.254 170 R C 0.290 176.687 176.300 0.161 0.000 1.006 170 R CA 1.234 57.405 56.100 0.118 0.000 0.677 170 R CB -3.187 27.163 30.300 0.083 0.000 1.063 170 R HN 0.639 nan 8.270 nan 0.000 0.453 171 T N -4.500 110.183 114.554 0.215 0.000 2.954 171 T HA 0.117 4.476 4.350 0.015 0.000 0.252 171 T C 0.461 175.417 174.700 0.426 0.000 0.983 171 T CA -0.350 61.917 62.100 0.279 0.000 0.941 171 T CB 0.151 69.103 68.868 0.139 0.000 1.141 171 T HN 0.294 nan 8.240 nan 0.000 0.500 172 F N 4.832 124.919 119.950 0.229 0.000 2.623 172 F HA 0.274 4.810 4.527 0.014 0.000 0.386 172 F C 0.768 176.742 175.800 0.290 0.000 1.068 172 F CA 0.061 58.220 58.000 0.265 0.000 1.265 172 F CB 0.457 39.549 39.000 0.152 0.000 1.026 172 F HN 0.337 nan 8.300 nan 0.000 0.568 173 R N 2.630 123.036 120.500 -0.157 0.000 2.728 173 R HA 0.396 4.745 4.340 0.015 0.000 0.274 173 R C -1.378 174.761 176.300 -0.267 0.000 1.030 173 R CA -1.156 54.888 56.100 -0.094 0.000 0.876 173 R CB 0.757 31.043 30.300 -0.024 0.000 1.259 173 R HN 0.418 nan 8.270 nan 0.000 0.468 174 T N 0.903 115.266 114.554 -0.319 0.000 2.913 174 T HA 0.120 4.479 4.350 0.015 0.000 0.297 174 T C 1.643 176.121 174.700 -0.371 0.000 1.029 174 T CA -0.043 61.717 62.100 -0.566 0.000 1.104 174 T CB 1.325 69.907 68.868 -0.478 0.000 0.964 174 T HN 0.530 nan 8.240 nan 0.000 0.532 175 V N 1.070 120.765 119.914 -0.365 0.000 2.380 175 V HA -0.173 3.956 4.120 0.015 0.000 0.251 175 V C 1.764 177.736 176.094 -0.204 0.000 1.063 175 V CA 1.842 64.001 62.300 -0.235 0.000 1.055 175 V CB -0.561 31.153 31.823 -0.181 0.000 0.657 175 V HN 0.831 nan 8.190 nan 0.000 0.455 176 D N 0.852 121.131 120.400 -0.203 0.000 2.264 176 D HA -0.098 4.551 4.640 0.015 0.000 0.208 176 D C 1.344 177.557 176.300 -0.145 0.000 0.966 176 D CA 1.370 55.278 54.000 -0.153 0.000 0.864 176 D CB -0.152 40.566 40.800 -0.137 0.000 0.933 176 D HN 0.588 nan 8.370 nan 0.000 0.499 177 N N 0.765 119.363 118.700 -0.170 0.000 2.236 177 N HA -0.017 4.732 4.740 0.015 0.000 0.196 177 N C 1.799 177.192 175.510 -0.195 0.000 1.114 177 N CA -0.176 52.787 53.050 -0.145 0.000 0.859 177 N CB 0.507 38.924 38.487 -0.116 0.000 0.982 177 N HN 0.095 nan 8.380 nan 0.000 0.493 178 L N 1.764 122.835 121.223 -0.253 0.000 2.030 178 L HA -0.194 4.155 4.340 0.015 0.000 0.222 178 L C 0.377 177.008 176.870 -0.399 0.000 1.082 178 L CA 1.962 56.568 54.840 -0.390 0.000 0.785 178 L CB -0.538 41.332 42.059 -0.316 0.000 0.895 178 L HN 0.042 nan 8.230 nan 0.000 0.439 179 D N 0.380 120.643 120.400 -0.228 0.000 3.168 179 D HA 0.218 4.867 4.640 0.015 0.000 0.255 179 D C -0.121 176.124 176.300 -0.092 0.000 1.314 179 D CA 0.047 53.957 54.000 -0.150 0.000 0.900 179 D CB -0.053 40.687 40.800 -0.100 0.000 1.072 179 D HN 0.245 nan 8.370 nan 0.000 0.487 180 L N 0.973 122.140 121.223 -0.093 0.000 2.325 180 L HA 0.370 4.719 4.340 0.015 0.000 0.278 180 L C -1.972 174.901 176.870 0.005 0.000 1.023 180 L CA -1.810 53.007 54.840 -0.038 0.000 0.811 180 L CB 1.617 43.654 42.059 -0.037 0.000 1.249 180 L HN -0.200 nan 8.230 nan 0.000 0.431 181 P HA -0.096 nan 4.420 nan 0.000 0.264 181 P C -0.581 176.757 177.300 0.064 0.000 1.156 181 P CA 0.404 63.527 63.100 0.037 0.000 0.756 181 P CB 0.343 32.059 31.700 0.027 0.000 0.764 182 L N 2.343 123.615 121.223 0.081 0.000 2.360 182 L HA 0.275 4.624 4.340 0.015 0.000 0.276 182 L C 0.911 177.824 176.870 0.071 0.000 1.121 182 L CA -0.676 54.226 54.840 0.103 0.000 0.845 182 L CB 0.532 42.651 42.059 0.101 0.000 1.143 182 L HN 0.483 nan 8.230 nan 0.000 0.452 183 A N 3.179 126.044 122.820 0.074 0.000 2.531 183 A HA 0.328 4.657 4.320 0.015 0.000 0.236 183 A C 0.670 178.280 177.584 0.042 0.000 1.062 183 A CA 0.168 52.238 52.037 0.055 0.000 0.760 183 A CB 0.032 19.069 19.000 0.061 0.000 0.995 183 A HN 0.827 nan 8.150 nan 0.000 0.501 184 E N 0.485 120.705 120.200 0.032 0.000 2.568 184 E HA 0.392 4.750 4.350 0.015 0.000 0.262 184 E C 1.503 178.116 176.600 0.022 0.000 0.961 184 E CA 0.793 57.207 56.400 0.024 0.000 0.945 184 E CB -0.438 29.274 29.700 0.020 0.000 0.924 184 E HN 2.587 nan 8.360 nan 0.000 0.467 185 G N 0.433 109.243 108.800 0.017 0.000 2.213 185 G HA2 -0.254 3.715 3.960 0.015 0.000 0.236 185 G HA3 -0.254 3.715 3.960 0.015 0.000 0.236 185 G C 0.630 175.536 174.900 0.010 0.000 0.991 185 G CA 0.131 45.239 45.100 0.013 0.000 0.629 185 G HN 1.226 nan 8.290 nan 0.000 0.517 186 C N 4.201 123.510 119.300 0.015 0.000 2.514 186 C HA 0.593 5.062 4.460 0.015 0.000 0.392 186 C C -0.584 174.400 174.990 -0.010 0.000 1.294 186 C CA -1.141 57.881 59.018 0.008 0.000 1.957 186 C CB 0.666 28.422 27.740 0.026 0.000 2.541 186 C HN 0.534 nan 8.230 nan 0.000 0.569 187 P HA 0.252 nan 4.420 nan 0.000 0.269 187 P C -0.509 176.752 177.300 -0.065 0.000 1.211 187 P CA 0.197 63.268 63.100 -0.048 0.000 0.781 187 P CB 0.459 32.120 31.700 -0.065 0.000 0.877 188 K N 2.648 123.005 120.400 -0.072 0.000 2.185 188 K HA 0.376 4.704 4.320 0.015 0.000 0.269 188 K C 0.456 176.958 176.600 -0.163 0.000 0.987 188 K CA -0.833 55.404 56.287 -0.083 0.000 0.865 188 K CB 0.023 32.495 32.500 -0.046 0.000 1.090 188 K HN 0.492 nan 8.250 nan 0.000 0.450 189 L N 1.526 122.630 121.223 -0.198 0.000 2.573 189 L HA 0.406 4.755 4.340 0.015 0.000 0.290 189 L C 1.154 177.758 176.870 -0.443 0.000 1.247 189 L CA 1.127 55.724 54.840 -0.405 0.000 0.876 189 L CB -0.028 41.856 42.059 -0.292 0.000 1.123 189 L HN 1.158 nan 8.230 nan 0.000 0.505 190 G N 1.687 110.020 108.800 -0.778 0.000 2.357 190 G HA2 0.256 4.225 3.960 0.015 0.000 0.289 190 G HA3 0.256 4.225 3.960 0.015 0.000 0.289 190 G C -1.278 173.448 174.900 -0.291 0.000 1.302 190 G CA -0.199 44.664 45.100 -0.395 0.000 0.936 190 G HN 0.881 nan 8.290 nan 0.000 0.513 191 S N -1.739 113.910 115.700 -0.085 0.000 2.569 191 S HA 0.667 5.146 4.470 0.015 0.000 0.280 191 S C 0.682 175.254 174.600 -0.047 0.000 1.111 191 S CA -0.304 57.833 58.200 -0.106 0.000 0.887 191 S CB 1.771 65.006 63.200 0.059 0.000 1.095 191 S HN 0.776 nan 8.310 nan 0.000 0.476 192 H N 1.351 120.453 119.070 0.055 0.000 2.352 192 H HA 0.032 4.597 4.556 0.015 0.000 0.299 192 H C 0.897 176.314 175.328 0.148 0.000 1.097 192 H CA 2.164 58.256 56.048 0.073 0.000 1.311 192 H CB -0.192 29.607 29.762 0.062 0.000 1.377 192 H HN 0.815 nan 8.280 nan 0.000 0.504 193 H N 0.000 119.164 119.070 0.156 0.000 2.539 193 H HA 0.000 4.565 4.556 0.015 0.000 0.296 193 H CA 0.000 56.112 56.048 0.106 0.000 1.023 193 H CB 0.000 29.820 29.762 0.097 0.000 1.292 193 H HN 0.000 nan 8.280 nan 0.000 0.496