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 1vp0_1_7 DATA FIRST_RESID 1 DATA SEQUENCE MLADKESLIE ALKLALSTEY NVKRNFTQSV EIILTFKGID XKKGDLKLRE DATA SEQUENCE IVPLPKQPSK AKRVLVVPSS EQLEYAKKAS PKVVITREEL QKLQGQKRPV DATA SEQUENCE KKLARQNEWF LINQESXALA GRILGPALGP RGKFPTPLPN TADISEYINR DATA SEQUENCE FKRSVLVKTK DQPQVQVFIG TEDXKPEDLA ENAIAVLNAI ENKAKVETNL DATA SEQUENCE RNIYVKTTXG KAVKVKR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.310 176.300 0.016 0.000 1.140 1 M CA 0.000 55.312 55.300 0.019 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 L N 1.045 122.282 121.223 0.022 0.000 2.081 2 L HA 0.234 4.574 4.340 -0.000 0.000 0.212 2 L C 1.165 178.043 176.870 0.013 0.000 1.080 2 L CA 1.656 56.508 54.840 0.020 0.000 0.754 2 L CB -0.600 41.478 42.059 0.032 0.000 0.893 2 L HN 0.833 nan 8.230 nan 0.000 0.433 3 A N -0.881 121.948 122.820 0.015 0.000 2.544 3 A HA 0.423 4.743 4.320 -0.000 0.000 0.291 3 A C -1.341 176.250 177.584 0.012 0.000 1.055 3 A CA -0.598 51.445 52.037 0.010 0.000 0.651 3 A CB 0.361 19.365 19.000 0.008 0.000 1.296 3 A HN 0.190 nan 8.150 nan 0.000 0.431 4 D N 0.581 120.986 120.400 0.009 0.000 2.325 4 D HA 0.268 4.908 4.640 -0.000 0.000 0.262 4 D C 0.975 177.281 176.300 0.010 0.000 1.263 4 D CA 0.225 54.231 54.000 0.009 0.000 1.020 4 D CB 0.305 41.109 40.800 0.007 0.000 1.117 4 D HN 0.517 nan 8.370 nan 0.000 0.545 5 K N -0.647 119.759 120.400 0.010 0.000 2.020 5 K HA -0.171 4.149 4.320 -0.000 0.000 0.212 5 K C 0.424 177.028 176.600 0.007 0.000 1.050 5 K CA 1.487 57.779 56.287 0.010 0.000 0.929 5 K CB -0.400 32.105 32.500 0.008 0.000 0.714 5 K HN 0.413 nan 8.250 nan 0.000 0.443 6 E N 0.892 121.095 120.200 0.005 0.000 2.053 6 E HA -0.023 4.327 4.350 -0.000 0.000 0.297 6 E C 0.384 176.986 176.600 0.003 0.000 1.173 6 E CA -0.003 56.399 56.400 0.003 0.000 1.219 6 E CB 0.157 29.858 29.700 0.001 0.000 1.103 6 E HN 0.292 nan 8.360 nan 0.000 0.476 7 S N 0.454 116.157 115.700 0.005 0.000 3.019 7 S HA 0.085 4.555 4.470 -0.000 0.000 0.258 7 S C 0.979 175.583 174.600 0.006 0.000 1.082 7 S CA -0.421 57.782 58.200 0.006 0.000 0.836 7 S CB -0.017 63.189 63.200 0.010 0.000 0.834 7 S HN 0.300 nan 8.310 nan 0.000 0.457 8 L N 2.416 123.643 121.223 0.007 0.000 2.939 8 L HA 0.449 4.789 4.340 -0.000 0.000 0.239 8 L C 0.800 177.670 176.870 -0.002 0.000 1.325 8 L CA -0.086 54.757 54.840 0.005 0.000 1.170 8 L CB -0.559 41.503 42.059 0.006 0.000 1.538 8 L HN 0.360 nan 8.230 nan 0.000 0.452 9 I N -0.463 120.106 120.570 -0.002 0.000 2.956 9 I HA -0.082 4.088 4.170 -0.000 0.000 0.233 9 I C 2.044 178.157 176.117 -0.007 0.000 1.054 9 I CA 0.593 61.890 61.300 -0.006 0.000 1.456 9 I CB 0.079 38.076 38.000 -0.005 0.000 1.297 9 I HN 0.252 nan 8.210 nan 0.000 0.448 10 E N 1.044 121.241 120.200 -0.005 0.000 2.476 10 E HA 0.047 4.397 4.350 -0.000 0.000 0.191 10 E C 1.599 178.201 176.600 0.003 0.000 1.064 10 E CA 0.389 56.788 56.400 -0.003 0.000 0.866 10 E CB 0.304 30.004 29.700 -0.001 0.000 0.952 10 E HN 0.468 nan 8.360 nan 0.000 0.492 11 A N 0.341 123.163 122.820 0.002 0.000 1.881 11 A HA 0.154 4.474 4.320 -0.000 0.000 0.210 11 A C 1.032 178.620 177.584 0.007 0.000 1.239 11 A CA 0.332 52.374 52.037 0.009 0.000 0.629 11 A CB 0.256 19.262 19.000 0.011 0.000 0.906 11 A HN 0.222 nan 8.150 nan 0.000 0.460 12 L N -0.059 121.162 121.223 -0.003 0.000 2.502 12 L HA 0.484 4.824 4.340 -0.000 0.000 0.247 12 L C -0.425 176.429 176.870 -0.027 0.000 1.180 12 L CA -0.118 54.712 54.840 -0.016 0.000 0.956 12 L CB 0.477 42.523 42.059 -0.022 0.000 1.282 12 L HN 0.334 nan 8.230 nan 0.000 0.470 13 K N 3.380 123.764 120.400 -0.027 0.000 2.675 13 K HA 0.405 4.725 4.320 -0.000 0.000 0.274 13 K C -2.029 174.545 176.600 -0.042 0.000 1.444 13 K CA -0.413 55.852 56.287 -0.036 0.000 0.925 13 K CB 0.965 33.447 32.500 -0.030 0.000 1.401 13 K HN 0.291 nan 8.250 nan 0.000 0.504 14 L N 1.560 122.755 121.223 -0.047 0.000 2.705 14 L HA 0.686 5.026 4.340 -0.000 0.000 0.260 14 L C -1.080 175.753 176.870 -0.061 0.000 0.921 14 L CA 0.450 55.250 54.840 -0.066 0.000 0.948 14 L CB 1.976 44.004 42.059 -0.052 0.000 1.427 14 L HN 0.385 nan 8.230 nan 0.000 0.432 15 A N 4.548 127.318 122.820 -0.082 0.000 2.011 15 A HA 0.378 4.698 4.320 -0.000 0.000 0.170 15 A C -0.403 177.133 177.584 -0.079 0.000 1.938 15 A CA -0.096 51.901 52.037 -0.065 0.000 1.498 15 A CB 0.047 19.012 19.000 -0.059 0.000 1.619 15 A HN 0.422 nan 8.150 nan 0.000 0.343 16 L N 2.891 124.055 121.223 -0.099 0.000 2.342 16 L HA 0.508 4.848 4.340 -0.000 0.000 0.285 16 L C 0.497 177.281 176.870 -0.144 0.000 1.095 16 L CA 0.435 55.218 54.840 -0.096 0.000 0.843 16 L CB 0.533 42.544 42.059 -0.080 0.000 1.201 16 L HN 0.620 nan 8.230 nan 0.000 0.445 17 S N 0.653 116.287 115.700 -0.109 0.000 3.241 17 S HA 0.489 4.959 4.470 -0.000 0.000 0.305 17 S C 0.067 174.666 174.600 -0.001 0.000 1.234 17 S CA 0.026 58.154 58.200 -0.120 0.000 1.238 17 S CB 1.495 64.496 63.200 -0.331 0.000 1.504 17 S HN 0.450 nan 8.310 nan 0.000 0.508 18 T N -1.282 113.330 114.554 0.097 0.000 3.359 18 T HA 0.370 4.720 4.350 -0.000 0.000 0.160 18 T C 1.335 176.119 174.700 0.140 0.000 0.924 18 T CA 0.701 62.861 62.100 0.100 0.000 0.951 18 T CB -0.960 67.956 68.868 0.079 0.000 1.404 18 T HN 0.508 nan 8.240 nan 0.000 0.309 19 E N 0.825 121.121 120.200 0.161 0.000 2.171 19 E HA -0.077 4.273 4.350 -0.000 0.000 0.197 19 E C 1.346 177.980 176.600 0.056 0.000 0.997 19 E CA 1.387 57.827 56.400 0.067 0.000 0.810 19 E CB -0.660 29.034 29.700 -0.010 0.000 0.738 19 E HN 0.663 nan 8.360 nan 0.000 0.467 20 Y N 0.153 120.445 120.300 -0.013 0.000 2.387 20 Y HA -0.040 4.510 4.550 -0.000 0.000 0.234 20 Y C 1.963 177.851 175.900 -0.019 0.000 1.007 20 Y CA 1.491 59.582 58.100 -0.014 0.000 1.012 20 Y CB -1.328 37.123 38.460 -0.015 0.000 1.017 20 Y HN 0.054 nan 8.280 nan 0.000 0.486 21 N N -1.051 117.762 118.700 0.189 0.000 2.295 21 N HA 0.263 5.003 4.740 -0.000 0.000 0.273 21 N C -1.457 174.073 175.510 0.033 0.000 1.318 21 N CA 0.158 53.250 53.050 0.070 0.000 0.935 21 N CB 0.083 38.587 38.487 0.028 0.000 1.061 21 N HN -0.025 nan 8.380 nan 0.000 0.462 22 V N 0.367 120.279 119.914 -0.003 0.000 2.888 22 V HA 0.310 4.430 4.120 -0.000 0.000 0.309 22 V C -0.759 175.312 176.094 -0.038 0.000 1.114 22 V CA -0.910 61.379 62.300 -0.017 0.000 0.940 22 V CB 2.028 33.833 31.823 -0.029 0.000 1.021 22 V HN 0.423 nan 8.190 nan 0.000 0.426 23 K N 4.782 125.164 120.400 -0.030 0.000 2.187 23 K HA 0.337 4.657 4.320 -0.000 0.000 0.242 23 K C 0.473 177.043 176.600 -0.049 0.000 1.179 23 K CA -0.283 55.982 56.287 -0.037 0.000 1.097 23 K CB 0.097 32.585 32.500 -0.019 0.000 1.634 23 K HN 0.506 nan 8.250 nan 0.000 0.335 24 R N 0.623 121.068 120.500 -0.091 0.000 2.983 24 R HA 0.115 4.455 4.340 -0.000 0.000 0.241 24 R C 1.288 177.544 176.300 -0.073 0.000 1.202 24 R CA -0.425 55.608 56.100 -0.112 0.000 1.080 24 R CB -0.018 30.140 30.300 -0.237 0.000 1.019 24 R HN 0.332 nan 8.270 nan 0.000 0.527 25 N N 0.227 118.899 118.700 -0.046 0.000 2.173 25 N HA -0.014 4.726 4.740 -0.000 0.000 0.184 25 N C 0.466 176.070 175.510 0.157 0.000 1.025 25 N CA 1.109 54.214 53.050 0.092 0.000 0.852 25 N CB -0.090 38.528 38.487 0.217 0.000 0.998 25 N HN 0.316 nan 8.380 nan 0.000 0.427 26 F N -0.102 119.849 119.950 0.003 0.000 2.561 26 F HA 0.554 5.081 4.527 -0.000 0.000 0.321 26 F C 0.145 175.946 175.800 0.002 0.000 1.065 26 F CA -1.339 56.663 58.000 0.002 0.000 0.934 26 F CB 0.029 39.032 39.000 0.004 0.000 1.215 26 F HN -0.365 nan 8.300 nan 0.000 0.471 27 T N 2.444 117.036 114.554 0.063 0.000 2.940 27 T HA 0.155 4.505 4.350 -0.000 0.000 0.309 27 T C 0.169 174.838 174.700 -0.052 0.000 1.056 27 T CA -0.217 61.864 62.100 -0.032 0.000 1.137 27 T CB 0.563 69.446 68.868 0.026 0.000 0.976 27 T HN 0.651 nan 8.240 nan 0.000 0.547 28 Q N 1.074 120.798 119.800 -0.127 0.000 2.394 28 Q HA 0.488 4.828 4.340 -0.000 0.000 0.166 28 Q C 0.443 176.434 176.000 -0.015 0.000 1.037 28 Q CA -0.860 54.889 55.803 -0.091 0.000 1.023 28 Q CB 0.515 29.171 28.738 -0.136 0.000 2.067 28 Q HN 0.590 nan 8.270 nan 0.000 0.502 29 S N -0.805 114.878 115.700 -0.027 0.000 2.694 29 S HA 0.609 5.079 4.470 -0.000 0.000 0.286 29 S C -0.721 173.810 174.600 -0.114 0.000 1.080 29 S CA -0.729 57.426 58.200 -0.075 0.000 0.953 29 S CB 1.218 64.356 63.200 -0.103 0.000 1.313 29 S HN 0.334 nan 8.310 nan 0.000 0.555 30 V N 0.886 120.685 119.914 -0.191 0.000 2.876 30 V HA 0.520 4.640 4.120 -0.000 0.000 0.312 30 V C -0.816 175.171 176.094 -0.179 0.000 1.085 30 V CA -0.732 61.478 62.300 -0.151 0.000 0.945 30 V CB 1.905 33.648 31.823 -0.133 0.000 1.017 30 V HN 0.771 nan 8.190 nan 0.000 0.428 31 E N 2.108 122.250 120.200 -0.098 0.000 2.244 31 E HA 0.689 5.039 4.350 -0.000 0.000 0.266 31 E C -1.400 175.180 176.600 -0.033 0.000 0.914 31 E CA -0.875 55.484 56.400 -0.067 0.000 0.794 31 E CB 3.079 32.762 29.700 -0.028 0.000 1.210 31 E HN 0.535 nan 8.360 nan 0.000 0.414 32 I N 2.523 123.086 120.570 -0.011 0.000 2.503 32 I HA 0.387 4.557 4.170 -0.000 0.000 0.282 32 I C -1.838 174.297 176.117 0.031 0.000 1.059 32 I CA -0.124 61.187 61.300 0.020 0.000 1.081 32 I CB 0.544 38.559 38.000 0.024 0.000 1.210 32 I HN 0.468 nan 8.210 nan 0.000 0.450 33 I N 7.439 128.032 120.570 0.038 0.000 2.569 33 I HA 0.447 4.617 4.170 -0.000 0.000 0.290 33 I C -0.984 175.154 176.117 0.036 0.000 1.088 33 I CA -0.659 60.647 61.300 0.009 0.000 1.047 33 I CB 1.950 39.936 38.000 -0.022 0.000 1.237 33 I HN 0.418 nan 8.210 nan 0.000 0.421 34 L N 3.734 124.956 121.223 -0.001 0.000 2.391 34 L HA 0.713 5.053 4.340 -0.000 0.000 0.266 34 L C 0.117 176.897 176.870 -0.149 0.000 1.035 34 L CA -0.427 54.450 54.840 0.063 0.000 0.877 34 L CB 1.719 43.954 42.059 0.292 0.000 1.504 34 L HN 0.657 nan 8.230 nan 0.000 0.503 35 T N -2.284 112.221 114.554 -0.082 0.000 3.050 35 T HA 0.575 4.925 4.350 -0.000 0.000 0.310 35 T C -0.501 174.351 174.700 0.254 0.000 0.978 35 T CA -0.466 61.564 62.100 -0.116 0.000 1.013 35 T CB 0.074 68.735 68.868 -0.345 0.000 1.000 35 T HN 0.161 nan 8.240 nan 0.000 0.447 36 F N 1.364 121.299 119.950 -0.026 0.000 2.321 36 F HA 0.554 5.081 4.527 -0.000 0.000 0.318 36 F C 1.118 176.922 175.800 0.005 0.000 1.129 36 F CA -1.563 56.442 58.000 0.008 0.000 1.074 36 F CB 1.195 40.201 39.000 0.010 0.000 1.432 36 F HN 0.381 nan 8.300 nan 0.000 0.502 37 K N 1.036 121.560 120.400 0.205 0.000 2.530 37 K HA 0.470 4.790 4.320 -0.000 0.000 0.230 37 K C -0.183 176.465 176.600 0.079 0.000 1.002 37 K CA 0.156 56.501 56.287 0.098 0.000 1.014 37 K CB 0.522 33.050 32.500 0.047 0.000 1.286 37 K HN 0.854 nan 8.250 nan 0.000 0.480 38 G N 3.147 111.996 108.800 0.081 0.000 2.484 38 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.225 38 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.225 38 G C -1.044 173.902 174.900 0.077 0.000 1.250 38 G CA -0.267 44.870 45.100 0.061 0.000 0.926 38 G HN 0.707 nan 8.290 nan 0.000 0.581 39 I N -0.319 120.287 120.570 0.059 0.000 2.771 39 I HA 0.599 4.769 4.170 -0.000 0.000 0.291 39 I C -2.050 174.093 176.117 0.042 0.000 1.527 39 I CA -0.564 60.773 61.300 0.061 0.000 1.024 39 I CB 2.064 40.092 38.000 0.045 0.000 1.388 39 I HN 1.032 nan 8.210 nan 0.000 0.447 43 K N 0.808 121.207 120.400 -0.003 0.000 2.544 43 K HA 0.221 4.541 4.320 -0.000 0.000 0.213 43 K C 0.854 177.452 176.600 -0.002 0.000 1.392 43 K CA 0.862 57.147 56.287 -0.003 0.000 0.980 43 K CB 1.559 34.058 32.500 -0.003 0.000 1.177 43 K HN 0.210 nan 8.250 nan 0.000 0.570 44 G N 1.109 109.909 108.800 -0.000 0.000 2.487 44 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.212 44 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.212 44 G C 0.356 175.256 174.900 0.001 0.000 1.988 44 G CA 0.557 45.657 45.100 -0.001 0.000 0.724 44 G HN 0.291 nan 8.290 nan 0.000 0.755 45 D N -1.210 119.192 120.400 0.003 0.000 2.513 45 D HA 0.339 4.979 4.640 -0.000 0.000 0.222 45 D C 0.757 177.065 176.300 0.014 0.000 1.210 45 D CA -0.309 53.694 54.000 0.005 0.000 0.825 45 D CB 0.612 41.411 40.800 -0.002 0.000 1.037 45 D HN 0.178 nan 8.370 nan 0.000 0.506 46 L N 0.582 121.820 121.223 0.024 0.000 2.793 46 L HA 0.501 4.841 4.340 -0.000 0.000 0.188 46 L C -0.169 176.726 176.870 0.040 0.000 1.949 46 L CA -0.508 54.359 54.840 0.045 0.000 2.556 46 L CB -0.201 41.905 42.059 0.078 0.000 2.898 46 L HN 0.018 nan 8.230 nan 0.000 0.621 47 K N 0.862 121.292 120.400 0.051 0.000 5.393 47 K HA -0.190 4.130 4.320 -0.000 0.000 0.381 47 K C -0.887 175.732 176.600 0.031 0.000 1.015 47 K CA 0.393 56.700 56.287 0.032 0.000 1.190 47 K CB -1.186 31.318 32.500 0.007 0.000 1.752 47 K HN 0.417 nan 8.250 nan 0.000 0.409 48 L N 3.133 124.385 121.223 0.049 0.000 2.312 48 L HA 0.201 4.541 4.340 -0.000 0.000 0.287 48 L C 0.296 177.191 176.870 0.042 0.000 1.091 48 L CA -0.089 54.782 54.840 0.051 0.000 0.846 48 L CB 0.141 42.244 42.059 0.073 0.000 1.219 48 L HN 0.345 nan 8.230 nan 0.000 0.439 49 R N 4.057 124.571 120.500 0.023 0.000 2.443 49 R HA 0.316 4.656 4.340 -0.000 0.000 0.287 49 R C -0.988 175.328 176.300 0.026 0.000 1.425 49 R CA -0.454 55.656 56.100 0.016 0.000 1.300 49 R CB 0.456 30.717 30.300 -0.064 0.000 1.129 49 R HN 0.528 nan 8.270 nan 0.000 0.577 50 E N 2.812 123.049 120.200 0.062 0.000 2.281 50 E HA 0.307 4.657 4.350 -0.000 0.000 0.257 50 E C -0.100 176.580 176.600 0.133 0.000 0.971 50 E CA -0.957 55.496 56.400 0.089 0.000 0.839 50 E CB 1.653 31.411 29.700 0.096 0.000 1.238 50 E HN 0.444 nan 8.360 nan 0.000 0.412 51 I N 1.356 122.034 120.570 0.179 0.000 2.316 51 I HA 0.143 4.313 4.170 -0.000 0.000 0.286 51 I C -0.540 175.749 176.117 0.286 0.000 1.107 51 I CA -0.440 61.028 61.300 0.280 0.000 1.219 51 I CB 0.452 38.630 38.000 0.297 0.000 1.455 51 I HN -0.050 nan 8.210 nan 0.000 0.498 52 V N 7.171 127.287 119.914 0.337 0.000 2.266 52 V HA 0.289 4.409 4.120 -0.000 0.000 0.266 52 V C -2.146 174.056 176.094 0.180 0.000 1.036 52 V CA -1.339 61.107 62.300 0.243 0.000 0.828 52 V CB 0.424 32.364 31.823 0.195 0.000 1.081 52 V HN 0.442 nan 8.190 nan 0.000 0.449 53 P HA 0.418 nan 4.420 nan 0.000 0.312 53 P C -0.660 176.575 177.300 -0.109 0.000 1.307 53 P CA -0.333 62.641 63.100 -0.210 0.000 0.738 53 P CB 0.751 32.393 31.700 -0.097 0.000 1.422 54 L N -0.592 120.548 121.223 -0.139 0.000 2.410 54 L HA 0.371 4.711 4.340 -0.000 0.000 0.270 54 L C -1.869 174.975 176.870 -0.042 0.000 0.983 54 L CA -1.816 52.983 54.840 -0.068 0.000 0.822 54 L CB 2.028 44.041 42.059 -0.078 0.000 1.285 54 L HN 0.204 nan 8.230 nan 0.000 0.409 55 P HA -0.091 nan 4.420 nan 0.000 0.205 55 P C 0.185 177.480 177.300 -0.008 0.000 1.193 55 P CA 0.783 63.883 63.100 -0.001 0.000 0.929 55 P CB 0.176 31.881 31.700 0.009 0.000 0.772 56 K N 0.633 121.029 120.400 -0.007 0.000 2.455 56 K HA -0.049 4.271 4.320 -0.000 0.000 0.269 56 K C 0.399 176.989 176.600 -0.017 0.000 0.972 56 K CA 0.538 56.821 56.287 -0.008 0.000 0.938 56 K CB -0.130 32.367 32.500 -0.004 0.000 0.931 56 K HN 0.163 nan 8.250 nan 0.000 0.507 57 Q N 3.489 123.280 119.800 -0.015 0.000 2.431 57 Q HA 0.239 4.579 4.340 -0.000 0.000 0.249 57 Q C -2.056 173.935 176.000 -0.015 0.000 1.025 57 Q CA -1.644 54.146 55.803 -0.020 0.000 0.835 57 Q CB 0.987 29.715 28.738 -0.016 0.000 1.207 57 Q HN 0.316 nan 8.270 nan 0.000 0.490 58 P HA 0.177 nan 4.420 nan 0.000 0.320 58 P C -0.475 176.821 177.300 -0.005 0.000 1.421 58 P CA -0.170 62.929 63.100 -0.003 0.000 0.868 58 P CB 0.400 32.106 31.700 0.009 0.000 2.140 59 S N -2.015 113.685 115.700 0.001 0.000 2.998 59 S HA 0.375 4.845 4.470 -0.000 0.000 0.307 59 S C -0.226 174.367 174.600 -0.012 0.000 1.063 59 S CA -0.811 57.386 58.200 -0.005 0.000 0.895 59 S CB 0.009 63.211 63.200 0.003 0.000 1.362 59 S HN 0.201 nan 8.310 nan 0.000 0.657 60 K N 1.179 121.571 120.400 -0.015 0.000 2.163 60 K HA 0.364 4.684 4.320 -0.000 0.000 0.267 60 K C 0.668 177.261 176.600 -0.012 0.000 1.098 60 K CA 0.127 56.399 56.287 -0.025 0.000 1.062 60 K CB -0.502 31.980 32.500 -0.031 0.000 1.033 60 K HN 0.609 nan 8.250 nan 0.000 0.396 61 A N 5.084 127.888 122.820 -0.027 0.000 2.536 61 A HA 0.170 4.490 4.320 -0.000 0.000 0.219 61 A C 0.107 177.645 177.584 -0.077 0.000 1.926 61 A CA 0.483 52.507 52.037 -0.020 0.000 0.710 61 A CB 0.013 18.993 19.000 -0.032 0.000 1.364 61 A HN 0.512 nan 8.150 nan 0.000 0.522 62 K N -0.551 119.773 120.400 -0.127 0.000 2.240 62 K HA 0.621 4.941 4.320 -0.000 0.000 0.237 62 K C -0.631 175.915 176.600 -0.090 0.000 1.027 62 K CA -0.515 55.701 56.287 -0.119 0.000 0.937 62 K CB 0.853 33.300 32.500 -0.089 0.000 1.171 62 K HN 0.293 nan 8.250 nan 0.000 0.479 63 R N -0.492 119.954 120.500 -0.089 0.000 2.832 63 R HA 0.607 4.947 4.340 -0.000 0.000 0.271 63 R C -1.073 175.136 176.300 -0.153 0.000 0.996 63 R CA -0.698 55.339 56.100 -0.106 0.000 0.977 63 R CB 1.492 31.728 30.300 -0.106 0.000 1.168 63 R HN 0.334 nan 8.270 nan 0.000 0.482 64 V N 2.532 122.349 119.914 -0.162 0.000 3.007 64 V HA 0.544 4.664 4.120 -0.000 0.000 0.311 64 V C -1.082 174.877 176.094 -0.225 0.000 1.120 64 V CA -0.977 61.183 62.300 -0.233 0.000 0.980 64 V CB 2.175 33.948 31.823 -0.083 0.000 1.033 64 V HN 0.606 nan 8.190 nan 0.000 0.429 65 L N 2.659 123.701 121.223 -0.302 0.000 2.385 65 L HA 0.836 5.176 4.340 -0.000 0.000 0.273 65 L C -1.325 175.517 176.870 -0.047 0.000 0.990 65 L CA -0.456 54.289 54.840 -0.159 0.000 0.821 65 L CB 1.952 43.910 42.059 -0.168 0.000 1.279 65 L HN 0.519 nan 8.230 nan 0.000 0.412 66 V N 4.775 124.690 119.914 0.002 0.000 2.680 66 V HA 0.470 4.590 4.120 -0.000 0.000 0.309 66 V C -0.431 175.694 176.094 0.052 0.000 1.052 66 V CA -0.630 61.697 62.300 0.046 0.000 0.908 66 V CB 1.969 33.819 31.823 0.045 0.000 1.001 66 V HN 0.469 nan 8.190 nan 0.000 0.431 67 V N 6.133 126.089 119.914 0.069 0.000 2.313 67 V HA 0.255 4.375 4.120 -0.000 0.000 0.262 67 V C -1.585 174.542 176.094 0.056 0.000 1.011 67 V CA -0.880 61.456 62.300 0.060 0.000 0.858 67 V CB 0.979 32.843 31.823 0.068 0.000 1.104 67 V HN 0.749 nan 8.190 nan 0.000 0.456 68 P HA 0.189 nan 4.420 nan 0.000 0.200 68 P C 0.403 177.726 177.300 0.037 0.000 1.048 68 P CA 1.089 64.216 63.100 0.046 0.000 0.734 68 P CB 0.754 32.483 31.700 0.049 0.000 0.648 69 S N -2.829 112.892 115.700 0.035 0.000 3.047 69 S HA 0.209 4.679 4.470 -0.000 0.000 0.308 69 S C 0.977 175.594 174.600 0.029 0.000 1.245 69 S CA 0.173 58.391 58.200 0.029 0.000 1.109 69 S CB 0.094 63.309 63.200 0.025 0.000 1.417 69 S HN 0.236 nan 8.310 nan 0.000 0.555 70 S N -0.441 115.274 115.700 0.026 0.000 2.503 70 S HA 0.265 4.735 4.470 -0.000 0.000 0.215 70 S C 0.705 175.324 174.600 0.032 0.000 1.003 70 S CA 0.600 58.815 58.200 0.026 0.000 0.910 70 S CB -0.393 62.819 63.200 0.020 0.000 0.790 70 S HN 0.566 nan 8.310 nan 0.000 0.514 71 E N 0.812 121.032 120.200 0.033 0.000 2.481 71 E HA 0.273 4.623 4.350 -0.000 0.000 0.198 71 E C 0.533 177.167 176.600 0.057 0.000 1.027 71 E CA 0.197 56.621 56.400 0.039 0.000 0.900 71 E CB 0.511 30.226 29.700 0.025 0.000 0.993 71 E HN 0.472 nan 8.360 nan 0.000 0.482 72 Q N -0.215 119.621 119.800 0.060 0.000 2.088 72 Q HA 0.167 4.507 4.340 -0.000 0.000 0.270 72 Q C 0.460 176.513 176.000 0.087 0.000 0.854 72 Q CA -0.054 55.797 55.803 0.080 0.000 1.104 72 Q CB 0.754 29.523 28.738 0.053 0.000 1.251 72 Q HN 0.146 nan 8.270 nan 0.000 0.436 73 L N 0.538 121.806 121.223 0.074 0.000 2.051 73 L HA 0.035 4.375 4.340 -0.000 0.000 0.202 73 L C 1.988 178.885 176.870 0.044 0.000 1.097 73 L CA 1.891 56.761 54.840 0.051 0.000 0.762 73 L CB -0.043 42.035 42.059 0.032 0.000 0.913 73 L HN 0.113 nan 8.230 nan 0.000 0.447 74 E N -0.789 119.424 120.200 0.021 0.000 2.160 74 E HA -0.243 4.107 4.350 -0.000 0.000 0.195 74 E C 1.606 178.166 176.600 -0.067 0.000 0.991 74 E CA 1.171 57.545 56.400 -0.044 0.000 0.810 74 E CB -0.228 29.413 29.700 -0.099 0.000 0.742 74 E HN 0.532 nan 8.360 nan 0.000 0.466 75 Y N -0.203 120.100 120.300 0.005 0.000 2.465 75 Y HA 0.140 4.690 4.550 -0.000 0.000 0.311 75 Y C 1.048 176.954 175.900 0.010 0.000 1.204 75 Y CA 0.206 58.309 58.100 0.006 0.000 1.272 75 Y CB 0.281 38.745 38.460 0.006 0.000 1.083 75 Y HN -0.067 nan 8.280 nan 0.000 0.508 76 A N -0.716 122.178 122.820 0.124 0.000 2.610 76 A HA 0.391 4.711 4.320 -0.000 0.000 0.290 76 A C 0.910 178.521 177.584 0.045 0.000 1.001 76 A CA -0.365 51.726 52.037 0.089 0.000 1.004 76 A CB 0.168 19.215 19.000 0.079 0.000 1.220 76 A HN 0.284 nan 8.150 nan 0.000 0.507 77 K N -0.066 120.348 120.400 0.023 0.000 2.562 77 K HA 0.159 4.479 4.320 -0.000 0.000 0.201 77 K C -0.041 176.551 176.600 -0.013 0.000 1.131 77 K CA -0.085 56.200 56.287 -0.003 0.000 1.059 77 K CB 0.751 33.240 32.500 -0.019 0.000 0.913 77 K HN 0.186 nan 8.250 nan 0.000 0.563 78 K N 1.297 121.699 120.400 0.003 0.000 3.233 78 K HA 0.153 4.473 4.320 -0.000 0.000 0.283 78 K C 0.346 176.945 176.600 -0.001 0.000 1.209 78 K CA 0.098 56.384 56.287 -0.002 0.000 1.197 78 K CB 0.336 32.853 32.500 0.028 0.000 1.431 78 K HN 0.219 nan 8.250 nan 0.000 0.326 79 A N 0.045 122.858 122.820 -0.013 0.000 2.487 79 A HA -0.033 4.287 4.320 -0.000 0.000 0.192 79 A C 0.411 177.979 177.584 -0.028 0.000 1.709 79 A CA 0.091 52.117 52.037 -0.019 0.000 1.105 79 A CB -0.132 18.857 19.000 -0.018 0.000 1.081 79 A HN 0.397 nan 8.150 nan 0.000 0.445 80 S N -0.580 115.104 115.700 -0.028 0.000 3.524 80 S HA -0.162 4.308 4.470 -0.000 0.000 0.377 80 S C -0.928 173.649 174.600 -0.038 0.000 0.949 80 S CA 1.047 59.227 58.200 -0.032 0.000 1.264 80 S CB -2.178 61.002 63.200 -0.033 0.000 0.918 80 S HN 0.429 nan 8.310 nan 0.000 0.517 81 P HA 0.168 nan 4.420 nan 0.000 0.199 81 P C 1.499 178.766 177.300 -0.055 0.000 1.169 81 P CA 1.142 64.210 63.100 -0.053 0.000 0.900 81 P CB 0.117 31.781 31.700 -0.059 0.000 0.733 82 K N -2.339 118.027 120.400 -0.057 0.000 2.641 82 K HA 0.398 4.718 4.320 -0.000 0.000 0.222 82 K C -0.902 175.675 176.600 -0.039 0.000 1.474 82 K CA 0.276 56.532 56.287 -0.051 0.000 0.873 82 K CB 0.330 32.791 32.500 -0.064 0.000 1.817 82 K HN -0.004 nan 8.250 nan 0.000 0.419 83 V N 1.272 121.163 119.914 -0.038 0.000 2.924 83 V HA 0.624 4.745 4.120 -0.000 0.000 0.300 83 V C -1.956 174.127 176.094 -0.018 0.000 1.227 83 V CA -0.699 61.586 62.300 -0.024 0.000 0.954 83 V CB 2.076 33.888 31.823 -0.019 0.000 1.055 83 V HN 0.006 nan 8.190 nan 0.000 0.429 84 V N 6.732 126.640 119.914 -0.009 0.000 2.656 84 V HA 0.664 4.784 4.120 -0.000 0.000 0.307 84 V C -0.357 175.742 176.094 0.008 0.000 1.051 84 V CA -0.474 61.828 62.300 0.003 0.000 0.893 84 V CB 1.793 33.621 31.823 0.007 0.000 0.999 84 V HN 0.769 nan 8.190 nan 0.000 0.426 85 I N 2.018 122.598 120.570 0.016 0.000 3.861 85 I HA 0.666 4.836 4.170 -0.000 0.000 0.262 85 I C 0.879 177.009 176.117 0.022 0.000 1.269 85 I CA -0.437 60.873 61.300 0.017 0.000 1.140 85 I CB 1.421 39.431 38.000 0.018 0.000 1.424 85 I HN 0.790 nan 8.210 nan 0.000 0.527 86 T N -1.370 113.197 114.554 0.021 0.000 2.675 86 T HA 0.448 4.798 4.350 -0.000 0.000 0.241 86 T C 0.909 175.624 174.700 0.025 0.000 0.949 86 T CA -0.376 61.738 62.100 0.023 0.000 1.077 86 T CB 1.965 70.844 68.868 0.020 0.000 1.797 86 T HN 0.619 nan 8.240 nan 0.000 0.551 87 R N 0.014 120.527 120.500 0.022 0.000 1.966 87 R HA 0.182 4.522 4.340 -0.000 0.000 0.191 87 R C 2.267 178.578 176.300 0.018 0.000 1.542 87 R CA 0.067 56.180 56.100 0.022 0.000 1.210 87 R CB -0.270 30.043 30.300 0.021 0.000 1.039 87 R HN 0.570 nan 8.270 nan 0.000 0.476 88 E N 1.555 121.764 120.200 0.016 0.000 2.038 88 E HA -0.164 4.186 4.350 -0.000 0.000 0.195 88 E C 0.560 177.168 176.600 0.013 0.000 1.000 88 E CA 1.218 57.626 56.400 0.013 0.000 0.803 88 E CB -0.165 29.541 29.700 0.012 0.000 0.750 88 E HN 0.452 nan 8.360 nan 0.000 0.448 89 E N 0.533 120.741 120.200 0.013 0.000 2.975 89 E HA 0.046 4.396 4.350 -0.000 0.000 0.301 89 E C -0.469 176.139 176.600 0.013 0.000 1.554 89 E CA -0.079 56.328 56.400 0.011 0.000 1.716 89 E CB -0.309 29.397 29.700 0.010 0.000 1.365 89 E HN -0.104 nan 8.360 nan 0.000 0.469 90 L N 0.739 121.970 121.223 0.014 0.000 2.564 90 L HA 0.130 4.470 4.340 -0.000 0.000 0.259 90 L C -0.894 175.986 176.870 0.016 0.000 1.101 90 L CA 0.291 55.141 54.840 0.016 0.000 0.900 90 L CB 0.967 43.038 42.059 0.020 0.000 1.110 90 L HN -0.004 nan 8.230 nan 0.000 0.468 91 Q N 2.583 122.392 119.800 0.014 0.000 2.063 91 Q HA 0.208 4.548 4.340 -0.000 0.000 0.258 91 Q C 0.704 176.712 176.000 0.012 0.000 0.855 91 Q CA -0.112 55.700 55.803 0.014 0.000 1.057 91 Q CB 1.113 29.858 28.738 0.012 0.000 1.267 91 Q HN 0.616 nan 8.270 nan 0.000 0.419 92 K N 0.567 120.974 120.400 0.013 0.000 2.323 92 K HA 0.174 4.494 4.320 -0.000 0.000 0.197 92 K C 0.741 177.349 176.600 0.013 0.000 1.043 92 K CA 0.324 56.618 56.287 0.011 0.000 0.997 92 K CB 0.527 33.033 32.500 0.010 0.000 0.807 92 K HN 0.187 nan 8.250 nan 0.000 0.497 93 L N 1.396 122.629 121.223 0.017 0.000 2.888 93 L HA 0.183 4.523 4.340 -0.000 0.000 0.237 93 L C 0.507 177.388 176.870 0.018 0.000 1.288 93 L CA 0.171 55.022 54.840 0.019 0.000 1.110 93 L CB 0.254 42.328 42.059 0.025 0.000 1.441 93 L HN 0.175 nan 8.230 nan 0.000 0.474 94 Q N -0.868 118.941 119.800 0.015 0.000 2.040 94 Q HA 0.181 4.521 4.340 -0.000 0.000 0.240 94 Q C 0.684 176.691 176.000 0.011 0.000 0.844 94 Q CA 0.112 55.923 55.803 0.013 0.000 1.003 94 Q CB 0.953 29.699 28.738 0.014 0.000 1.281 94 Q HN 0.402 nan 8.270 nan 0.000 0.402 95 G N -0.537 108.269 108.800 0.010 0.000 2.735 95 G HA2 0.068 4.028 3.960 -0.000 0.000 0.204 95 G HA3 0.068 4.028 3.960 -0.000 0.000 0.204 95 G C 0.542 175.446 174.900 0.007 0.000 1.218 95 G CA 0.165 45.270 45.100 0.008 0.000 0.612 95 G HN 0.190 nan 8.290 nan 0.000 0.913 96 Q N -0.214 119.591 119.800 0.008 0.000 2.591 96 Q HA 0.377 4.717 4.340 -0.000 0.000 0.204 96 Q C 0.904 176.908 176.000 0.007 0.000 1.148 96 Q CA 0.148 55.955 55.803 0.007 0.000 0.981 96 Q CB 0.317 29.059 28.738 0.007 0.000 3.255 96 Q HN 0.002 nan 8.270 nan 0.000 0.512 97 K N -0.494 119.911 120.400 0.007 0.000 2.722 97 K HA 0.138 4.458 4.320 -0.000 0.000 0.239 97 K C 1.782 178.387 176.600 0.008 0.000 1.658 97 K CA -0.050 56.241 56.287 0.007 0.000 0.908 97 K CB -0.692 31.811 32.500 0.006 0.000 2.016 97 K HN 0.075 nan 8.250 nan 0.000 0.370 98 R N 2.082 122.586 120.500 0.007 0.000 2.073 98 R HA 0.029 4.369 4.340 -0.000 0.000 0.229 98 R C -1.139 175.166 176.300 0.008 0.000 1.120 98 R CA 1.374 57.478 56.100 0.007 0.000 0.967 98 R CB -1.510 28.793 30.300 0.005 0.000 0.862 98 R HN 0.106 nan 8.270 nan 0.000 0.436 99 P HA -0.119 nan 4.420 nan 0.000 0.222 99 P C 0.716 178.022 177.300 0.010 0.000 1.142 99 P CA 0.890 63.994 63.100 0.007 0.000 0.788 99 P CB 0.046 31.750 31.700 0.006 0.000 0.767 100 V N -0.327 119.594 119.914 0.012 0.000 2.626 100 V HA -0.176 3.944 4.120 -0.000 0.000 0.252 100 V C 1.206 177.311 176.094 0.019 0.000 1.067 100 V CA 1.480 63.789 62.300 0.016 0.000 1.081 100 V CB -1.083 30.750 31.823 0.017 0.000 0.686 100 V HN 0.239 nan 8.190 nan 0.000 0.468 101 K N 0.879 121.288 120.400 0.016 0.000 3.006 101 K HA 0.233 4.553 4.320 -0.000 0.000 0.262 101 K C 0.534 177.142 176.600 0.014 0.000 1.289 101 K CA 0.076 56.373 56.287 0.017 0.000 1.245 101 K CB -0.049 32.459 32.500 0.014 0.000 1.614 101 K HN 0.394 nan 8.250 nan 0.000 0.322 102 K N 0.370 120.779 120.400 0.014 0.000 2.585 102 K HA 0.191 4.511 4.320 -0.000 0.000 0.210 102 K C 0.165 176.769 176.600 0.006 0.000 1.294 102 K CA 0.004 56.295 56.287 0.008 0.000 1.025 102 K CB 0.864 33.367 32.500 0.004 0.000 1.076 102 K HN 0.111 nan 8.250 nan 0.000 0.613 103 L N 0.420 121.653 121.223 0.017 0.000 3.186 103 L HA 0.426 4.766 4.340 -0.000 0.000 0.292 103 L C 0.413 177.312 176.870 0.049 0.000 1.303 103 L CA -0.111 54.739 54.840 0.017 0.000 0.940 103 L CB 1.208 43.280 42.059 0.021 0.000 1.358 103 L HN 0.110 nan 8.230 nan 0.000 0.581 104 A N -0.824 122.030 122.820 0.056 0.000 2.233 104 A HA 0.107 4.427 4.320 -0.000 0.000 0.163 104 A C 1.828 179.465 177.584 0.088 0.000 1.845 104 A CA -0.172 51.936 52.037 0.119 0.000 1.390 104 A CB 0.137 19.204 19.000 0.113 0.000 1.601 104 A HN 0.270 nan 8.150 nan 0.000 0.398 105 R N 0.862 121.387 120.500 0.041 0.000 2.075 105 R HA -0.041 4.299 4.340 -0.000 0.000 0.226 105 R C 1.246 177.552 176.300 0.009 0.000 1.114 105 R CA 1.675 57.790 56.100 0.025 0.000 0.972 105 R CB -0.072 30.236 30.300 0.014 0.000 0.869 105 R HN 0.650 nan 8.270 nan 0.000 0.437 106 Q N 0.360 120.156 119.800 -0.007 0.000 2.341 106 Q HA 0.220 4.560 4.340 -0.000 0.000 0.325 106 Q C -1.170 174.795 176.000 -0.059 0.000 0.920 106 Q CA -0.342 55.445 55.803 -0.026 0.000 1.065 106 Q CB 0.516 29.239 28.738 -0.024 0.000 1.218 106 Q HN 0.062 nan 8.270 nan 0.000 0.434 107 N N 1.425 120.082 118.700 -0.072 0.000 2.609 107 N HA 0.054 4.794 4.740 -0.000 0.000 0.268 107 N C -0.447 174.981 175.510 -0.137 0.000 1.106 107 N CA -0.133 52.812 53.050 -0.175 0.000 0.823 107 N CB 2.036 40.318 38.487 -0.340 0.000 1.263 107 N HN 0.287 nan 8.380 nan 0.000 0.533 108 E N 1.793 121.941 120.200 -0.087 0.000 1.987 108 E HA -0.037 4.313 4.350 -0.000 0.000 0.200 108 E C -0.306 176.290 176.600 -0.007 0.000 0.990 108 E CA 1.342 57.718 56.400 -0.039 0.000 0.859 108 E CB 0.074 29.765 29.700 -0.016 0.000 0.805 108 E HN 0.397 nan 8.360 nan 0.000 0.499 109 W N -0.496 120.705 121.300 -0.166 0.000 2.150 109 W HA 0.301 4.961 4.660 -0.000 0.000 0.341 109 W C -0.387 176.089 176.519 -0.071 0.000 1.276 109 W CA -0.034 57.242 57.345 -0.115 0.000 1.238 109 W CB 0.155 29.459 29.460 -0.258 0.000 1.128 109 W HN 0.049 nan 8.180 nan 0.000 0.581 110 F N 1.649 121.690 119.950 0.152 0.000 2.538 110 F HA 0.480 5.007 4.527 -0.000 0.000 0.325 110 F C 0.334 176.359 175.800 0.374 0.000 1.066 110 F CA -0.955 57.150 58.000 0.175 0.000 0.946 110 F CB 1.216 40.243 39.000 0.046 0.000 1.199 110 F HN -0.003 nan 8.300 nan 0.000 0.473 111 L N 3.289 124.735 121.223 0.371 0.000 3.431 111 L HA 0.378 4.718 4.340 -0.000 0.000 0.316 111 L C -0.529 176.468 176.870 0.211 0.000 1.305 111 L CA 0.021 55.029 54.840 0.280 0.000 0.995 111 L CB 0.108 42.275 42.059 0.180 0.000 1.411 111 L HN 0.437 nan 8.230 nan 0.000 0.610 112 I N 0.646 121.367 120.570 0.252 0.000 2.752 112 I HA -0.124 4.046 4.170 -0.000 0.000 0.289 112 I C 0.532 176.732 176.117 0.138 0.000 1.197 112 I CA 0.093 61.506 61.300 0.188 0.000 1.432 112 I CB 0.021 38.148 38.000 0.212 0.000 1.359 112 I HN 0.290 nan 8.210 nan 0.000 0.571 113 N N 4.553 123.312 118.700 0.099 0.000 2.416 113 N HA -0.067 4.673 4.740 -0.000 0.000 0.246 113 N C 0.765 176.311 175.510 0.059 0.000 1.260 113 N CA -0.008 53.082 53.050 0.067 0.000 0.897 113 N CB 0.300 38.818 38.487 0.050 0.000 1.110 113 N HN 0.572 nan 8.380 nan 0.000 0.439 114 Q N 0.588 120.410 119.800 0.036 0.000 2.561 114 Q HA -0.166 4.174 4.340 -0.000 0.000 0.217 114 Q C -0.315 175.702 176.000 0.029 0.000 0.980 114 Q CA 0.922 56.743 55.803 0.030 0.000 0.927 114 Q CB 0.041 28.785 28.738 0.008 0.000 0.980 114 Q HN 0.682 nan 8.270 nan 0.000 0.525 115 E N -0.749 119.470 120.200 0.031 0.000 2.542 115 E HA 0.287 4.637 4.350 -0.000 0.000 0.224 115 E C -0.668 175.952 176.600 0.035 0.000 1.110 115 E CA -0.344 56.072 56.400 0.027 0.000 1.350 115 E CB 0.832 30.545 29.700 0.021 0.000 1.302 115 E HN -0.059 nan 8.360 nan 0.000 0.435 119 L N 0.439 121.682 121.223 0.032 0.000 2.447 119 L HA 0.288 4.628 4.340 -0.000 0.000 0.225 119 L C 1.658 178.555 176.870 0.045 0.000 1.148 119 L CA 2.617 57.478 54.840 0.035 0.000 0.808 119 L CB -0.048 42.032 42.059 0.035 0.000 0.928 119 L HN 0.873 nan 8.230 nan 0.000 0.448 120 A N -3.147 119.705 122.820 0.053 0.000 2.732 120 A HA 0.464 4.784 4.320 -0.000 0.000 0.201 120 A C 1.704 179.326 177.584 0.063 0.000 1.390 120 A CA 0.308 52.389 52.037 0.073 0.000 1.064 120 A CB -0.729 18.334 19.000 0.105 0.000 1.348 120 A HN 0.333 nan 8.150 nan 0.000 0.565 121 G N 0.647 109.471 108.800 0.040 0.000 2.699 121 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.214 121 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.214 121 G C 1.209 176.111 174.900 0.003 0.000 1.350 121 G CA 0.595 45.704 45.100 0.014 0.000 0.873 121 G HN 0.377 nan 8.290 nan 0.000 0.570 122 R N 0.034 120.538 120.500 0.006 0.000 2.357 122 R HA 0.134 4.474 4.340 -0.000 0.000 0.202 122 R C 2.074 178.379 176.300 0.009 0.000 1.047 122 R CA 0.261 56.363 56.100 0.003 0.000 1.034 122 R CB -0.199 30.103 30.300 0.004 0.000 0.875 122 R HN 0.444 nan 8.270 nan 0.000 0.473 123 I N -0.854 119.727 120.570 0.018 0.000 3.172 123 I HA -0.039 4.131 4.170 -0.000 0.000 0.278 123 I C 1.113 177.250 176.117 0.034 0.000 1.174 123 I CA 0.771 62.086 61.300 0.025 0.000 1.445 123 I CB 0.457 38.476 38.000 0.031 0.000 1.175 123 I HN 0.039 nan 8.210 nan 0.000 0.447 124 L N -0.053 121.198 121.223 0.046 0.000 3.524 124 L HA 0.409 4.749 4.340 -0.000 0.000 0.337 124 L C 0.550 177.455 176.870 0.060 0.000 1.330 124 L CA -0.228 54.658 54.840 0.076 0.000 0.966 124 L CB 0.881 43.012 42.059 0.121 0.000 1.395 124 L HN 0.143 nan 8.230 nan 0.000 0.616 125 G N 0.283 109.059 108.800 -0.039 0.000 2.890 125 G HA2 0.227 4.187 3.960 -0.000 0.000 0.199 125 G HA3 0.227 4.187 3.960 -0.000 0.000 0.199 125 G C -1.821 172.993 174.900 -0.143 0.000 1.729 125 G CA 0.158 45.136 45.100 -0.202 0.000 0.767 125 G HN -0.043 nan 8.290 nan 0.000 0.804 126 P HA -0.028 nan 4.420 nan 0.000 0.227 126 P C 1.360 178.650 177.300 -0.017 0.000 1.145 126 P CA 1.681 64.769 63.100 -0.021 0.000 0.769 126 P CB 0.042 31.738 31.700 -0.007 0.000 0.769 127 A N -0.175 122.632 122.820 -0.022 0.000 2.072 127 A HA 0.033 4.353 4.320 -0.000 0.000 0.216 127 A C 1.533 179.113 177.584 -0.007 0.000 1.156 127 A CA 0.160 52.191 52.037 -0.009 0.000 0.701 127 A CB -0.945 18.053 19.000 -0.003 0.000 0.816 127 A HN 0.173 nan 8.150 nan 0.000 0.458 128 L N 1.147 122.361 121.223 -0.015 0.000 2.451 128 L HA 0.146 4.486 4.340 -0.000 0.000 0.272 128 L C 1.805 178.671 176.870 -0.007 0.000 1.258 128 L CA -0.285 54.550 54.840 -0.009 0.000 1.132 128 L CB -0.272 41.779 42.059 -0.013 0.000 1.361 128 L HN 0.375 nan 8.230 nan 0.000 0.438 129 G N 3.609 112.407 108.800 -0.002 0.000 2.511 129 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.216 129 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.216 129 G C -0.125 174.775 174.900 -0.000 0.000 1.218 129 G CA 0.718 45.818 45.100 -0.000 0.000 0.788 129 G HN 0.538 nan 8.290 nan 0.000 0.560 130 P HA -0.116 nan 4.420 nan 0.000 0.213 130 P C 1.563 178.859 177.300 -0.007 0.000 1.170 130 P CA 1.210 64.308 63.100 -0.004 0.000 0.898 130 P CB -0.227 31.471 31.700 -0.003 0.000 0.787 131 R N -0.765 119.730 120.500 -0.009 0.000 2.152 131 R HA 0.090 4.430 4.340 -0.000 0.000 0.232 131 R C 1.394 177.673 176.300 -0.035 0.000 1.117 131 R CA 0.847 56.935 56.100 -0.019 0.000 0.981 131 R CB -1.086 29.207 30.300 -0.012 0.000 0.870 131 R HN 0.285 nan 8.270 nan 0.000 0.451 132 G N 2.095 110.882 108.800 -0.022 0.000 2.370 132 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.295 132 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.295 132 G C -0.616 174.243 174.900 -0.068 0.000 1.045 132 G CA 0.201 45.303 45.100 0.003 0.000 1.199 132 G HN 0.275 nan 8.290 nan 0.000 0.513 133 K N -0.615 119.695 120.400 -0.151 0.000 2.238 133 K HA 0.906 5.226 4.320 -0.000 0.000 0.239 133 K C -0.013 176.315 176.600 -0.454 0.000 0.987 133 K CA -0.756 55.241 56.287 -0.483 0.000 0.857 133 K CB 1.625 33.898 32.500 -0.378 0.000 1.154 133 K HN 0.579 nan 8.250 nan 0.000 0.439 134 F N -1.773 117.840 119.950 -0.561 0.000 2.807 134 F HA 0.466 4.993 4.527 -0.000 0.000 0.316 134 F C -3.071 172.444 175.800 -0.475 0.000 1.162 134 F CA -2.384 55.346 58.000 -0.450 0.000 0.910 134 F CB 0.363 39.219 39.000 -0.240 0.000 1.314 134 F HN 0.276 nan 8.300 nan 0.000 0.454 135 P HA 0.391 nan 4.420 nan 0.000 0.294 135 P C -1.134 176.313 177.300 0.245 0.000 1.294 135 P CA -0.196 62.952 63.100 0.082 0.000 0.827 135 P CB 1.924 33.661 31.700 0.062 0.000 0.992 136 T N 0.034 114.766 114.554 0.297 0.000 2.908 136 T HA 0.625 4.975 4.350 -0.000 0.000 0.290 136 T C -2.193 172.660 174.700 0.254 0.000 1.034 136 T CA -2.056 60.239 62.100 0.324 0.000 1.010 136 T CB 1.231 70.389 68.868 0.484 0.000 1.068 136 T HN 0.242 nan 8.240 nan 0.000 0.481 137 P HA 0.448 nan 4.420 nan 0.000 0.296 137 P C -0.711 176.614 177.300 0.042 0.000 1.295 137 P CA -0.585 62.571 63.100 0.093 0.000 0.754 137 P CB 0.589 32.320 31.700 0.052 0.000 1.311 138 L N -2.798 118.353 121.223 -0.119 0.000 2.341 138 L HA 0.513 4.853 4.340 -0.000 0.000 0.254 138 L C -2.367 174.224 176.870 -0.464 0.000 1.040 138 L CA -2.347 52.227 54.840 -0.442 0.000 0.837 138 L CB 1.218 43.099 42.059 -0.297 0.000 1.425 138 L HN 0.184 nan 8.230 nan 0.000 0.414 139 P HA 0.110 nan 4.420 nan 0.000 0.272 139 P C -1.091 176.070 177.300 -0.233 0.000 1.254 139 P CA -0.459 62.408 63.100 -0.388 0.000 0.795 139 P CB 0.326 31.782 31.700 -0.407 0.000 1.022 140 N N 0.735 119.347 118.700 -0.147 0.000 2.868 140 N HA 0.165 4.905 4.740 -0.000 0.000 0.252 140 N C -0.498 174.959 175.510 -0.088 0.000 1.130 140 N CA 0.101 53.090 53.050 -0.101 0.000 1.026 140 N CB -0.176 38.270 38.487 -0.069 0.000 1.335 140 N HN 0.445 nan 8.380 nan 0.000 0.516 141 T N -3.663 110.833 114.554 -0.097 0.000 2.916 141 T HA 0.515 4.865 4.350 -0.000 0.000 0.305 141 T C 0.715 175.370 174.700 -0.075 0.000 1.119 141 T CA -0.944 61.108 62.100 -0.080 0.000 1.008 141 T CB 1.837 70.654 68.868 -0.084 0.000 1.129 141 T HN 0.109 nan 8.240 nan 0.000 0.480 142 A N 1.189 123.970 122.820 -0.065 0.000 2.255 142 A HA 0.250 4.570 4.320 -0.000 0.000 0.206 142 A C 0.228 177.764 177.584 -0.079 0.000 1.193 142 A CA 0.287 52.287 52.037 -0.063 0.000 0.794 142 A CB -0.528 18.439 19.000 -0.054 0.000 0.794 142 A HN 0.813 nan 8.150 nan 0.000 0.481 143 D N -0.010 120.337 120.400 -0.089 0.000 2.649 143 D HA 0.452 5.092 4.640 -0.000 0.000 0.249 143 D C -1.023 175.225 176.300 -0.086 0.000 1.112 143 D CA -0.193 53.738 54.000 -0.114 0.000 0.850 143 D CB 1.718 42.435 40.800 -0.137 0.000 1.399 143 D HN -0.042 nan 8.370 nan 0.000 0.503 144 I N 1.624 122.153 120.570 -0.069 0.000 2.466 144 I HA 0.239 4.409 4.170 -0.000 0.000 0.279 144 I C 0.405 176.543 176.117 0.035 0.000 1.033 144 I CA -0.286 61.006 61.300 -0.012 0.000 1.123 144 I CB 0.852 38.853 38.000 0.003 0.000 1.237 144 I HN 0.289 nan 8.210 nan 0.000 0.460 145 S N 3.251 118.987 115.700 0.061 0.000 4.696 145 S HA -0.039 4.431 4.470 -0.000 0.000 0.185 145 S C 1.353 176.014 174.600 0.102 0.000 1.139 145 S CA -0.174 58.091 58.200 0.108 0.000 1.227 145 S CB 0.379 63.667 63.200 0.147 0.000 1.682 145 S HN 0.575 nan 8.310 nan 0.000 0.551 146 E N 1.398 121.651 120.200 0.088 0.000 2.204 146 E HA -0.089 4.261 4.350 -0.000 0.000 0.195 146 E C 1.477 178.140 176.600 0.105 0.000 0.990 146 E CA 1.247 57.696 56.400 0.082 0.000 0.821 146 E CB -0.383 29.358 29.700 0.068 0.000 0.750 146 E HN 0.554 nan 8.360 nan 0.000 0.477 147 Y N 0.430 120.711 120.300 -0.032 0.000 2.333 147 Y HA -0.099 4.451 4.550 -0.000 0.000 0.290 147 Y C 1.715 177.587 175.900 -0.048 0.000 1.144 147 Y CA 1.315 59.368 58.100 -0.078 0.000 1.228 147 Y CB -0.115 38.252 38.460 -0.155 0.000 0.985 147 Y HN 0.100 nan 8.280 nan 0.000 0.542 148 I N -0.269 120.310 120.570 0.016 0.000 2.226 148 I HA -0.342 3.828 4.170 -0.000 0.000 0.245 148 I C 2.052 178.155 176.117 -0.023 0.000 1.100 148 I CA 1.358 62.655 61.300 -0.006 0.000 1.374 148 I CB -0.438 37.584 38.000 0.038 0.000 1.057 148 I HN 0.216 nan 8.210 nan 0.000 0.413 149 N N 0.879 119.570 118.700 -0.016 0.000 2.171 149 N HA -0.139 4.601 4.740 -0.000 0.000 0.184 149 N C 1.560 177.032 175.510 -0.064 0.000 1.021 149 N CA 0.869 53.899 53.050 -0.032 0.000 0.854 149 N CB -0.237 38.244 38.487 -0.010 0.000 0.994 149 N HN 0.267 nan 8.380 nan 0.000 0.426 150 R N -0.293 120.171 120.500 -0.060 0.000 3.907 150 R HA 0.034 4.374 4.340 -0.000 0.000 0.241 150 R C -0.154 176.101 176.300 -0.076 0.000 1.784 150 R CA 0.070 56.129 56.100 -0.069 0.000 1.509 150 R CB -0.254 30.047 30.300 0.002 0.000 1.275 150 R HN 0.074 nan 8.270 nan 0.000 0.642 151 F N -1.871 117.809 119.950 -0.450 0.000 2.801 151 F HA 0.194 4.721 4.527 -0.000 0.000 0.381 151 F C 1.192 176.612 175.800 -0.632 0.000 0.861 151 F CA -0.066 57.574 58.000 -0.598 0.000 1.039 151 F CB 0.425 39.129 39.000 -0.493 0.000 1.041 151 F HN -0.099 nan 8.300 nan 0.000 0.596 152 K N 0.847 121.080 120.400 -0.278 0.000 2.021 152 K HA -0.041 4.279 4.320 -0.000 0.000 0.205 152 K C 1.795 178.164 176.600 -0.384 0.000 1.047 152 K CA 1.520 57.643 56.287 -0.273 0.000 0.943 152 K CB -0.206 32.217 32.500 -0.129 0.000 0.725 152 K HN 0.221 nan 8.250 nan 0.000 0.439 153 R N 1.275 121.596 120.500 -0.298 0.000 2.341 153 R HA 0.059 4.399 4.340 -0.000 0.000 0.213 153 R C 0.673 176.767 176.300 -0.343 0.000 1.082 153 R CA 0.366 56.324 56.100 -0.237 0.000 1.017 153 R CB -0.351 29.864 30.300 -0.142 0.000 0.860 153 R HN -0.101 nan 8.270 nan 0.000 0.473 154 S N 0.724 116.014 115.700 -0.683 0.000 2.641 154 S HA 0.251 4.721 4.470 -0.000 0.000 0.251 154 S C 0.198 174.437 174.600 -0.601 0.000 1.332 154 S CA -0.098 57.566 58.200 -0.894 0.000 0.968 154 S CB 1.273 63.300 63.200 -1.955 0.000 0.987 154 S HN 0.284 nan 8.310 nan 0.000 0.587 155 V N -0.057 119.761 119.914 -0.160 0.000 2.612 155 V HA 0.734 4.854 4.120 -0.000 0.000 0.301 155 V C -1.027 175.461 176.094 0.655 0.000 1.059 155 V CA -0.888 61.613 62.300 0.336 0.000 0.886 155 V CB 1.154 33.154 31.823 0.296 0.000 1.007 155 V HN 0.582 nan 8.190 nan 0.000 0.426 156 L N 4.841 126.419 121.223 0.591 0.000 2.330 156 L HA 0.857 5.197 4.340 -0.000 0.000 0.271 156 L C -0.308 176.588 176.870 0.043 0.000 1.013 156 L CA -0.378 54.513 54.840 0.086 0.000 0.816 156 L CB 2.301 43.938 42.059 -0.704 0.000 1.287 156 L HN 0.614 nan 8.230 nan 0.000 0.435 157 V N 5.186 125.115 119.914 0.024 0.000 2.250 157 V HA 0.299 4.419 4.120 -0.000 0.000 0.268 157 V C -0.244 175.859 176.094 0.015 0.000 1.043 157 V CA -1.037 61.289 62.300 0.043 0.000 0.814 157 V CB 0.502 32.370 31.823 0.076 0.000 1.072 157 V HN 0.741 nan 8.190 nan 0.000 0.451 158 K N 1.839 122.230 120.400 -0.015 0.000 2.485 158 K HA 0.127 4.447 4.320 -0.000 0.000 0.277 158 K C 0.286 176.901 176.600 0.025 0.000 0.990 158 K CA 0.014 56.302 56.287 0.001 0.000 0.994 158 K CB 0.265 32.746 32.500 -0.032 0.000 0.906 158 K HN 0.614 nan 8.250 nan 0.000 0.488 159 T N -0.718 113.864 114.554 0.046 0.000 2.882 159 T HA 0.422 4.772 4.350 -0.000 0.000 0.287 159 T C 0.271 174.984 174.700 0.021 0.000 0.992 159 T CA -0.548 61.572 62.100 0.032 0.000 1.076 159 T CB 2.130 71.014 68.868 0.026 0.000 0.961 159 T HN 0.852 nan 8.240 nan 0.000 0.490 160 K N 0.922 121.329 120.400 0.011 0.000 2.475 160 K HA 0.153 4.473 4.320 -0.000 0.000 0.304 160 K C -1.299 175.302 176.600 0.001 0.000 2.145 160 K CA 0.277 56.566 56.287 0.004 0.000 1.121 160 K CB 0.308 32.806 32.500 -0.004 0.000 3.238 160 K HN 0.713 nan 8.250 nan 0.000 0.873 161 D N 1.334 121.728 120.400 -0.010 0.000 3.888 161 D HA 0.124 4.764 4.640 -0.000 0.000 0.271 161 D C -1.336 174.943 176.300 -0.035 0.000 1.399 161 D CA -0.275 53.718 54.000 -0.012 0.000 0.775 161 D CB -0.108 40.688 40.800 -0.005 0.000 1.356 161 D HN 0.291 nan 8.370 nan 0.000 0.753 162 Q N 1.202 120.962 119.800 -0.066 0.000 2.321 162 Q HA 0.418 4.758 4.340 -0.000 0.000 0.270 162 Q C -2.493 173.363 176.000 -0.240 0.000 1.032 162 Q CA -1.861 53.872 55.803 -0.118 0.000 0.784 162 Q CB 3.059 31.735 28.738 -0.104 0.000 1.264 162 Q HN 0.037 nan 8.270 nan 0.000 0.448 163 P HA -0.058 nan 4.420 nan 0.000 0.241 163 P C -1.249 175.530 177.300 -0.869 0.000 1.760 163 P CA 0.318 63.060 63.100 -0.597 0.000 1.081 163 P CB -0.070 31.489 31.700 -0.234 0.000 1.975 164 Q N 0.149 119.364 119.800 -0.975 0.000 2.518 164 Q HA 0.159 4.499 4.340 -0.000 0.000 0.254 164 Q C -1.440 174.368 176.000 -0.320 0.000 0.962 164 Q CA -0.850 54.596 55.803 -0.596 0.000 0.982 164 Q CB 0.474 29.044 28.738 -0.279 0.000 1.516 164 Q HN -0.116 nan 8.270 nan 0.000 0.426 165 V N 2.799 122.659 119.914 -0.089 0.000 2.157 165 V HA 0.016 4.136 4.120 -0.000 0.000 0.241 165 V C 0.322 176.446 176.094 0.051 0.000 1.349 165 V CA 0.261 62.606 62.300 0.076 0.000 1.319 165 V CB -0.592 31.349 31.823 0.196 0.000 1.421 165 V HN 0.593 nan 8.190 nan 0.000 0.501 166 Q N 2.455 122.270 119.800 0.024 0.000 2.286 166 Q HA 0.248 4.588 4.340 -0.000 0.000 0.265 166 Q C -0.448 175.609 176.000 0.094 0.000 1.080 166 Q CA -0.021 55.813 55.803 0.051 0.000 0.906 166 Q CB 1.135 29.898 28.738 0.042 0.000 1.227 166 Q HN 0.568 nan 8.270 nan 0.000 0.409 167 V N 4.831 124.804 119.914 0.100 0.000 2.315 167 V HA 0.174 4.294 4.120 -0.000 0.000 0.265 167 V C -0.276 175.900 176.094 0.136 0.000 1.019 167 V CA -0.679 61.695 62.300 0.123 0.000 0.824 167 V CB -0.396 31.483 31.823 0.093 0.000 1.072 167 V HN 0.645 nan 8.190 nan 0.000 0.448 168 F N 2.760 122.743 119.950 0.056 0.000 2.589 168 F HA 0.206 4.733 4.527 -0.000 0.000 0.352 168 F C 1.029 176.857 175.800 0.048 0.000 1.168 168 F CA 0.884 58.915 58.000 0.052 0.000 1.353 168 F CB 0.933 39.974 39.000 0.069 0.000 1.116 168 F HN 0.392 nan 8.300 nan 0.000 0.608 169 I N 1.242 121.830 120.570 0.030 0.000 5.157 169 I HA 0.377 4.547 4.170 -0.000 0.000 0.350 169 I C 0.362 176.525 176.117 0.075 0.000 1.233 169 I CA 1.093 62.438 61.300 0.074 0.000 1.476 169 I CB 0.415 38.408 38.000 -0.012 0.000 1.619 169 I HN 0.751 nan 8.210 nan 0.000 0.557 170 G N -0.032 108.759 108.800 -0.014 0.000 2.341 170 G HA2 0.271 4.231 3.960 -0.000 0.000 0.059 170 G HA3 0.271 4.231 3.960 -0.000 0.000 0.059 170 G C -0.126 174.754 174.900 -0.033 0.000 0.897 170 G CA 0.587 45.730 45.100 0.072 0.000 1.142 170 G HN 0.438 nan 8.290 nan 0.000 0.433 171 T N -2.130 112.403 114.554 -0.035 0.000 2.570 171 T HA 0.683 5.034 4.350 -0.000 0.000 0.239 171 T C -1.217 173.454 174.700 -0.048 0.000 0.829 171 T CA 0.640 62.718 62.100 -0.037 0.000 1.264 171 T CB 1.761 70.648 68.868 0.033 0.000 1.546 171 T HN 1.557 nan 8.240 nan 0.000 0.465 172 E N 0.668 120.856 120.200 -0.021 0.000 2.762 172 E HA 0.517 4.867 4.350 -0.000 0.000 0.384 172 E C -1.959 174.634 176.600 -0.011 0.000 1.086 172 E CA -0.789 55.595 56.400 -0.026 0.000 0.769 172 E CB -0.234 29.440 29.700 -0.044 0.000 1.560 172 E HN 0.845 nan 8.360 nan 0.000 0.384 176 P HA -0.214 nan 4.420 nan 0.000 0.219 176 P C 0.269 177.558 177.300 -0.017 0.000 1.144 176 P CA 1.181 64.269 63.100 -0.020 0.000 0.806 176 P CB 0.308 31.991 31.700 -0.027 0.000 0.771 177 E N -1.005 119.187 120.200 -0.014 0.000 2.526 177 E HA -0.085 4.265 4.350 -0.000 0.000 0.198 177 E C 0.881 177.476 176.600 -0.008 0.000 1.091 177 E CA 0.421 56.814 56.400 -0.011 0.000 0.880 177 E CB -1.087 28.607 29.700 -0.011 0.000 0.873 177 E HN 0.284 nan 8.360 nan 0.000 0.527 178 D N -0.084 120.311 120.400 -0.007 0.000 2.338 178 D HA -0.032 4.608 4.640 -0.000 0.000 0.239 178 D C 0.398 176.697 176.300 -0.002 0.000 1.095 178 D CA 0.277 54.274 54.000 -0.004 0.000 0.888 178 D CB 0.161 40.959 40.800 -0.004 0.000 0.899 178 D HN 0.304 nan 8.370 nan 0.000 0.525 179 L N 0.273 121.494 121.223 -0.003 0.000 2.715 179 L HA 0.180 4.520 4.340 -0.000 0.000 0.238 179 L C 2.067 178.939 176.870 0.003 0.000 1.212 179 L CA -0.316 54.524 54.840 0.000 0.000 1.017 179 L CB -0.169 41.889 42.059 -0.002 0.000 1.269 179 L HN -0.091 nan 8.230 nan 0.000 0.452 180 A N 0.339 123.161 122.820 0.003 0.000 2.019 180 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 180 A C 2.003 179.592 177.584 0.007 0.000 1.164 180 A CA 1.919 53.959 52.037 0.004 0.000 0.644 180 A CB -0.007 18.995 19.000 0.003 0.000 0.805 180 A HN 0.592 nan 8.150 nan 0.000 0.449 181 E N -3.179 117.026 120.200 0.009 0.000 2.318 181 E HA -0.050 4.300 4.350 -0.000 0.000 0.180 181 E C 1.156 177.766 176.600 0.016 0.000 0.931 181 E CA 0.321 56.729 56.400 0.013 0.000 1.396 181 E CB -0.298 29.410 29.700 0.013 0.000 2.229 181 E HN 0.396 nan 8.360 nan 0.000 0.855 182 N N 1.288 119.997 118.700 0.014 0.000 2.106 182 N HA -0.077 4.663 4.740 -0.000 0.000 0.188 182 N C 1.681 177.204 175.510 0.021 0.000 1.029 182 N CA 1.713 54.772 53.050 0.015 0.000 0.848 182 N CB 0.007 38.500 38.487 0.010 0.000 1.007 182 N HN 0.234 nan 8.380 nan 0.000 0.423 183 A N 0.982 123.813 122.820 0.018 0.000 2.015 183 A HA -0.026 4.294 4.320 -0.000 0.000 0.219 183 A C 1.906 179.507 177.584 0.028 0.000 1.163 183 A CA 0.721 52.771 52.037 0.022 0.000 0.646 183 A CB -0.330 18.678 19.000 0.014 0.000 0.806 183 A HN 0.335 nan 8.150 nan 0.000 0.448 184 I N -0.814 119.771 120.570 0.024 0.000 3.251 184 I HA 0.010 4.180 4.170 -0.000 0.000 0.277 184 I C 1.813 177.949 176.117 0.032 0.000 1.268 184 I CA 0.969 62.285 61.300 0.026 0.000 1.449 184 I CB -1.336 36.676 38.000 0.021 0.000 1.083 184 I HN 0.309 nan 8.210 nan 0.000 0.464 185 A N 0.107 122.948 122.820 0.034 0.000 2.708 185 A HA 0.497 4.817 4.320 -0.000 0.000 0.293 185 A C 1.313 178.929 177.584 0.052 0.000 1.303 185 A CA 0.004 52.065 52.037 0.041 0.000 0.949 185 A CB -0.068 18.954 19.000 0.037 0.000 1.121 185 A HN 0.112 nan 8.150 nan 0.000 0.542 186 V N -1.537 118.410 119.914 0.056 0.000 4.197 186 V HA 0.124 4.244 4.120 -0.000 0.000 0.176 186 V C 1.992 178.130 176.094 0.073 0.000 1.208 186 V CA 0.392 62.735 62.300 0.071 0.000 1.306 186 V CB -0.796 31.071 31.823 0.073 0.000 1.585 186 V HN 0.430 nan 8.190 nan 0.000 0.552 187 L N 0.552 121.814 121.223 0.065 0.000 2.022 187 L HA -0.003 4.337 4.340 -0.000 0.000 0.204 187 L C 2.197 179.098 176.870 0.052 0.000 1.076 187 L CA 1.996 56.874 54.840 0.063 0.000 0.749 187 L CB -0.714 41.382 42.059 0.061 0.000 0.903 187 L HN 0.415 nan 8.230 nan 0.000 0.439 188 N N 0.172 118.898 118.700 0.044 0.000 2.205 188 N HA -0.191 4.549 4.740 -0.000 0.000 0.186 188 N C 1.874 177.406 175.510 0.037 0.000 1.015 188 N CA 0.918 53.989 53.050 0.036 0.000 0.862 188 N CB -0.154 38.351 38.487 0.029 0.000 0.986 188 N HN 0.338 nan 8.380 nan 0.000 0.429 189 A N 1.939 124.784 122.820 0.043 0.000 1.865 189 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 189 A C 1.181 178.793 177.584 0.047 0.000 1.191 189 A CA 0.836 52.900 52.037 0.045 0.000 0.623 189 A CB -0.710 18.321 19.000 0.052 0.000 0.826 189 A HN 0.199 nan 8.150 nan 0.000 0.444 190 I N 0.441 121.043 120.570 0.053 0.000 2.725 190 I HA -0.010 4.160 4.170 -0.000 0.000 0.296 190 I C 1.037 177.179 176.117 0.042 0.000 1.155 190 I CA 0.863 62.195 61.300 0.052 0.000 1.450 190 I CB -0.158 37.878 38.000 0.059 0.000 1.478 190 I HN 0.629 nan 8.210 nan 0.000 0.642 191 E N 3.921 124.143 120.200 0.036 0.000 2.439 191 E HA -0.011 4.339 4.350 -0.000 0.000 0.185 191 E C 0.566 177.181 176.600 0.026 0.000 0.959 191 E CA 0.033 56.450 56.400 0.029 0.000 1.481 191 E CB 0.327 30.042 29.700 0.026 0.000 2.277 191 E HN 0.570 nan 8.360 nan 0.000 0.950 192 N N 0.344 119.061 118.700 0.029 0.000 2.234 192 N HA 0.146 4.886 4.740 -0.000 0.000 0.227 192 N C 0.615 176.142 175.510 0.029 0.000 1.151 192 N CA 0.304 53.370 53.050 0.026 0.000 0.865 192 N CB 0.610 39.113 38.487 0.027 0.000 1.066 192 N HN -0.047 nan 8.380 nan 0.000 0.515 193 K N -0.529 119.890 120.400 0.032 0.000 2.638 193 K HA 0.510 4.830 4.320 -0.000 0.000 0.207 193 K C 0.337 176.954 176.600 0.030 0.000 1.429 193 K CA 0.434 56.742 56.287 0.034 0.000 0.957 193 K CB -0.364 32.163 32.500 0.044 0.000 1.733 193 K HN 0.033 nan 8.250 nan 0.000 0.474 194 A N 1.156 123.995 122.820 0.032 0.000 2.307 194 A HA 0.352 4.672 4.320 -0.000 0.000 0.271 194 A C -0.790 176.806 177.584 0.020 0.000 1.188 194 A CA 0.397 52.450 52.037 0.027 0.000 0.810 194 A CB 0.004 19.023 19.000 0.031 0.000 1.123 194 A HN 0.234 nan 8.150 nan 0.000 0.509 195 K N -0.236 120.173 120.400 0.016 0.000 2.562 195 K HA 0.494 4.814 4.320 -0.000 0.000 0.206 195 K C -0.949 175.657 176.600 0.009 0.000 1.033 195 K CA -0.016 56.278 56.287 0.011 0.000 1.029 195 K CB 1.129 33.634 32.500 0.008 0.000 1.393 195 K HN 0.709 nan 8.250 nan 0.000 0.539 196 V N -1.918 118.002 119.914 0.010 0.000 3.206 196 V HA 0.685 4.805 4.120 -0.000 0.000 0.305 196 V C -0.067 176.030 176.094 0.005 0.000 1.257 196 V CA -0.777 61.527 62.300 0.007 0.000 1.057 196 V CB 2.322 34.151 31.823 0.011 0.000 1.075 196 V HN 0.430 nan 8.190 nan 0.000 0.443 197 E N 0.040 120.240 120.200 0.000 0.000 2.097 197 E HA 0.208 4.558 4.350 -0.000 0.000 0.231 197 E C 0.420 177.017 176.600 -0.005 0.000 1.073 197 E CA 1.103 57.502 56.400 -0.001 0.000 1.554 197 E CB 0.650 30.350 29.700 -0.000 0.000 3.728 197 E HN 1.288 nan 8.360 nan 0.000 1.007 198 T N -1.731 112.816 114.554 -0.011 0.000 2.618 198 T HA 0.299 4.649 4.350 -0.000 0.000 0.286 198 T C -0.130 174.551 174.700 -0.032 0.000 1.027 198 T CA -0.127 61.962 62.100 -0.019 0.000 1.063 198 T CB 0.649 69.508 68.868 -0.016 0.000 1.440 198 T HN 0.398 nan 8.240 nan 0.000 0.505 199 N N -0.876 117.800 118.700 -0.039 0.000 2.765 199 N HA -0.197 4.543 4.740 -0.000 0.000 0.248 199 N C 0.207 175.659 175.510 -0.097 0.000 1.063 199 N CA 0.220 53.237 53.050 -0.054 0.000 0.862 199 N CB -1.486 36.975 38.487 -0.043 0.000 1.145 199 N HN 0.619 nan 8.380 nan 0.000 0.581 200 L N 1.654 122.806 121.223 -0.119 0.000 2.464 200 L HA 0.247 4.587 4.340 -0.000 0.000 0.264 200 L C 1.279 178.017 176.870 -0.219 0.000 1.199 200 L CA 0.192 54.893 54.840 -0.232 0.000 0.818 200 L CB 0.797 42.706 42.059 -0.249 0.000 1.102 200 L HN 0.228 nan 8.230 nan 0.000 0.473 201 R N 1.305 121.606 120.500 -0.331 0.000 3.255 201 R HA -0.044 4.296 4.340 -0.000 0.000 0.268 201 R C 0.131 176.420 176.300 -0.017 0.000 1.121 201 R CA -0.245 55.769 56.100 -0.143 0.000 1.133 201 R CB 0.127 30.368 30.300 -0.098 0.000 1.038 201 R HN 0.730 nan 8.270 nan 0.000 0.523 202 N N -0.352 118.404 118.700 0.093 0.000 2.267 202 N HA 0.064 4.804 4.740 -0.000 0.000 0.226 202 N C -0.507 175.106 175.510 0.172 0.000 1.314 202 N CA 0.508 53.616 53.050 0.097 0.000 0.887 202 N CB 0.267 38.825 38.487 0.119 0.000 1.120 202 N HN 0.293 nan 8.380 nan 0.000 0.440 203 I N 0.812 121.399 120.570 0.028 0.000 2.433 203 I HA 0.330 4.500 4.170 -0.000 0.000 0.292 203 I C -1.004 175.097 176.117 -0.026 0.000 1.001 203 I CA -0.620 60.740 61.300 0.099 0.000 1.119 203 I CB 0.848 38.873 38.000 0.041 0.000 1.289 203 I HN 0.341 nan 8.210 nan 0.000 0.438 204 Y N 4.672 125.014 120.300 0.070 0.000 2.570 204 Y HA 0.756 5.306 4.550 -0.000 0.000 0.345 204 Y C -0.061 175.860 175.900 0.036 0.000 1.014 204 Y CA -0.928 57.200 58.100 0.048 0.000 1.063 204 Y CB 2.225 40.712 38.460 0.045 0.000 1.272 204 Y HN 0.309 nan 8.280 nan 0.000 0.477 205 V N -0.776 119.248 119.914 0.184 0.000 3.188 205 V HA 0.910 5.030 4.120 -0.000 0.000 0.305 205 V C -1.231 174.922 176.094 0.097 0.000 1.232 205 V CA -1.296 61.068 62.300 0.106 0.000 1.043 205 V CB 2.304 34.163 31.823 0.060 0.000 1.068 205 V HN 0.906 nan 8.190 nan 0.000 0.439 206 K N -0.308 120.130 120.400 0.063 0.000 2.670 206 K HA 0.678 4.998 4.320 -0.000 0.000 0.289 206 K C -0.497 176.125 176.600 0.038 0.000 1.045 206 K CA -0.218 56.104 56.287 0.058 0.000 0.834 206 K CB 1.348 33.881 32.500 0.055 0.000 1.531 206 K HN 1.050 nan 8.250 nan 0.000 0.376 207 T N -1.336 113.245 114.554 0.045 0.000 2.852 207 T HA 0.350 4.700 4.350 -0.000 0.000 0.281 207 T C 0.450 175.157 174.700 0.013 0.000 0.993 207 T CA -0.455 61.665 62.100 0.034 0.000 0.933 207 T CB 0.968 69.879 68.868 0.072 0.000 1.187 207 T HN 0.519 nan 8.240 nan 0.000 0.559 211 K N -0.466 119.938 120.400 0.007 0.000 1.956 211 K HA 0.826 5.146 4.320 -0.000 0.000 0.245 211 K C -1.071 175.540 176.600 0.018 0.000 1.015 211 K CA -0.278 56.004 56.287 -0.008 0.000 0.864 211 K CB 2.114 34.582 32.500 -0.053 0.000 1.570 211 K HN 0.633 nan 8.250 nan 0.000 0.577 212 A N 0.639 123.472 122.820 0.022 0.000 2.475 212 A HA 0.660 4.980 4.320 -0.000 0.000 0.301 212 A C -0.714 176.909 177.584 0.066 0.000 1.059 212 A CA -0.599 51.468 52.037 0.051 0.000 0.710 212 A CB 1.148 20.180 19.000 0.055 0.000 1.288 212 A HN 0.304 nan 8.150 nan 0.000 0.408 213 V N 0.580 120.545 119.914 0.085 0.000 3.770 213 V HA 0.689 4.809 4.120 -0.000 0.000 0.288 213 V C 0.053 176.196 176.094 0.082 0.000 1.291 213 V CA -0.767 61.580 62.300 0.077 0.000 0.948 213 V CB 1.151 33.017 31.823 0.072 0.000 1.269 213 V HN 0.943 nan 8.190 nan 0.000 0.469 214 K N -1.081 119.340 120.400 0.034 0.000 2.522 214 K HA 0.777 5.097 4.320 -0.000 0.000 0.275 214 K C -1.508 175.065 176.600 -0.045 0.000 1.006 214 K CA -0.582 55.685 56.287 -0.033 0.000 0.890 214 K CB 2.402 34.857 32.500 -0.075 0.000 1.475 214 K HN 0.385 nan 8.250 nan 0.000 0.441 215 V N -0.105 119.748 119.914 -0.101 0.000 3.344 215 V HA 0.585 4.705 4.120 -0.000 0.000 0.301 215 V C -0.647 175.399 176.094 -0.079 0.000 1.286 215 V CA -0.947 61.315 62.300 -0.065 0.000 1.028 215 V CB 1.637 33.432 31.823 -0.047 0.000 1.223 215 V HN 0.656 nan 8.190 nan 0.000 0.478 216 K N -0.651 119.715 120.400 -0.056 0.000 2.522 216 K HA 0.537 4.857 4.320 -0.000 0.000 0.275 216 K C -0.930 175.647 176.600 -0.038 0.000 1.006 216 K CA -0.913 55.343 56.287 -0.050 0.000 0.890 216 K CB 2.963 35.443 32.500 -0.034 0.000 1.475 216 K HN 0.572 nan 8.250 nan 0.000 0.441 217 R N 0.000 120.480 120.500 -0.034 0.000 2.786 217 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 217 R CA 0.000 56.085 56.100 -0.025 0.000 0.921 217 R CB 0.000 30.285 30.300 -0.024 0.000 0.687 217 R HN 0.000 nan 8.270 nan 0.000 0.535