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 1voy_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 1.048 122.284 121.223 0.022 0.000 2.081 2 L HA 0.227 4.567 4.340 -0.000 0.000 0.212 2 L C 1.166 178.044 176.870 0.013 0.000 1.080 2 L CA 1.667 56.519 54.840 0.020 0.000 0.754 2 L CB -0.606 41.472 42.059 0.032 0.000 0.893 2 L HN 0.833 nan 8.230 nan 0.000 0.433 3 A N -0.888 121.940 122.820 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 -0.594 51.449 52.037 0.010 0.000 0.651 3 A CB 0.359 19.363 19.000 0.008 0.000 1.296 3 A HN 0.191 nan 8.150 nan 0.000 0.431 4 D N 0.577 120.982 120.400 0.009 0.000 2.325 4 D HA 0.269 4.909 4.640 -0.000 0.000 0.262 4 D C 0.974 177.280 176.300 0.010 0.000 1.263 4 D CA 0.223 54.228 54.000 0.009 0.000 1.020 4 D CB 0.304 41.108 40.800 0.007 0.000 1.117 4 D HN 0.517 nan 8.370 nan 0.000 0.545 5 K N -0.649 119.757 120.400 0.010 0.000 2.020 5 K HA -0.171 4.149 4.320 -0.000 0.000 0.212 5 K C 0.420 177.025 176.600 0.007 0.000 1.050 5 K CA 1.485 57.777 56.287 0.010 0.000 0.929 5 K CB -0.399 32.106 32.500 0.008 0.000 0.714 5 K HN 0.412 nan 8.250 nan 0.000 0.443 6 E N 0.888 121.091 120.200 0.005 0.000 2.053 6 E HA -0.023 4.327 4.350 -0.000 0.000 0.297 6 E C 0.382 176.984 176.600 0.003 0.000 1.173 6 E CA -0.004 56.398 56.400 0.003 0.000 1.219 6 E CB 0.160 29.861 29.700 0.001 0.000 1.103 6 E HN 0.292 nan 8.360 nan 0.000 0.476 7 S N 0.448 116.151 115.700 0.005 0.000 3.019 7 S HA 0.086 4.556 4.470 -0.000 0.000 0.258 7 S C 0.974 175.577 174.600 0.006 0.000 1.082 7 S CA -0.421 57.783 58.200 0.006 0.000 0.836 7 S CB -0.013 63.193 63.200 0.010 0.000 0.834 7 S HN 0.300 nan 8.310 nan 0.000 0.457 8 L N 2.420 123.647 121.223 0.007 0.000 2.968 8 L HA 0.452 4.792 4.340 -0.000 0.000 0.235 8 L C 0.793 177.662 176.870 -0.002 0.000 1.323 8 L CA -0.088 54.755 54.840 0.005 0.000 1.159 8 L CB -0.552 41.511 42.059 0.006 0.000 1.523 8 L HN 0.359 nan 8.230 nan 0.000 0.468 9 I N -0.467 120.102 120.570 -0.002 0.000 2.956 9 I HA -0.082 4.088 4.170 -0.000 0.000 0.233 9 I C 2.045 178.158 176.117 -0.007 0.000 1.054 9 I CA 0.590 61.886 61.300 -0.006 0.000 1.456 9 I CB 0.078 38.075 38.000 -0.005 0.000 1.297 9 I HN 0.253 nan 8.210 nan 0.000 0.448 10 E N 1.049 121.246 120.200 -0.005 0.000 2.476 10 E HA 0.045 4.395 4.350 -0.000 0.000 0.191 10 E C 1.605 178.206 176.600 0.003 0.000 1.064 10 E CA 0.394 56.793 56.400 -0.003 0.000 0.866 10 E CB 0.303 30.003 29.700 -0.001 0.000 0.952 10 E HN 0.468 nan 8.360 nan 0.000 0.492 11 A N 0.343 123.165 122.820 0.002 0.000 1.881 11 A HA 0.153 4.473 4.320 -0.000 0.000 0.210 11 A C 1.034 178.623 177.584 0.007 0.000 1.239 11 A CA 0.334 52.376 52.037 0.009 0.000 0.629 11 A CB 0.255 19.262 19.000 0.011 0.000 0.906 11 A HN 0.221 nan 8.150 nan 0.000 0.460 12 L N -0.062 121.159 121.223 -0.003 0.000 2.502 12 L HA 0.483 4.823 4.340 -0.000 0.000 0.247 12 L C -0.424 176.430 176.870 -0.027 0.000 1.180 12 L CA -0.117 54.714 54.840 -0.016 0.000 0.956 12 L CB 0.479 42.524 42.059 -0.022 0.000 1.282 12 L HN 0.334 nan 8.230 nan 0.000 0.470 13 K N 3.372 123.756 120.400 -0.027 0.000 2.675 13 K HA 0.405 4.725 4.320 -0.000 0.000 0.274 13 K C -2.028 174.546 176.600 -0.042 0.000 1.444 13 K CA -0.413 55.853 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 1.551 122.745 121.223 -0.047 0.000 2.705 14 L HA 0.686 5.026 4.340 -0.000 0.000 0.260 14 L C -1.078 175.756 176.870 -0.061 0.000 0.921 14 L CA 0.448 55.249 54.840 -0.066 0.000 0.948 14 L CB 1.978 44.005 42.059 -0.052 0.000 1.427 14 L HN 0.383 nan 8.230 nan 0.000 0.432 15 A N 4.554 127.325 122.820 -0.082 0.000 2.011 15 A HA 0.377 4.697 4.320 -0.000 0.000 0.170 15 A C -0.407 177.130 177.584 -0.079 0.000 1.938 15 A CA -0.097 51.900 52.037 -0.066 0.000 1.498 15 A CB 0.048 19.012 19.000 -0.059 0.000 1.619 15 A HN 0.421 nan 8.150 nan 0.000 0.343 16 L N 2.886 124.050 121.223 -0.099 0.000 2.342 16 L HA 0.510 4.850 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 0.434 55.217 54.840 -0.096 0.000 0.843 16 L CB 0.550 42.561 42.059 -0.080 0.000 1.201 16 L HN 0.619 nan 8.230 nan 0.000 0.445 17 S N 0.654 116.289 115.700 -0.109 0.000 3.241 17 S HA 0.488 4.958 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 0.027 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 0.451 nan 8.310 nan 0.000 0.508 18 T N -1.286 113.326 114.554 0.098 0.000 3.359 18 T HA 0.369 4.719 4.350 -0.000 0.000 0.160 18 T C 1.337 176.121 174.700 0.140 0.000 0.924 18 T CA 0.703 62.863 62.100 0.100 0.000 0.951 18 T CB -0.961 67.954 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 1.347 177.980 176.600 0.056 0.000 0.997 19 E CA 1.384 57.824 56.400 0.067 0.000 0.810 19 E CB -0.659 29.035 29.700 -0.010 0.000 0.738 19 E HN 0.663 nan 8.360 nan 0.000 0.467 20 Y N 0.156 120.448 120.300 -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 1.492 59.584 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 0.160 53.251 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 0.365 120.277 119.914 -0.003 0.000 2.888 22 V HA 0.310 4.430 4.120 -0.000 0.000 0.309 22 V C -0.758 175.313 176.094 -0.038 0.000 1.114 22 V CA -0.911 61.379 62.300 -0.017 0.000 0.940 22 V CB 2.027 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 4.779 125.161 120.400 -0.030 0.000 2.187 23 K HA 0.338 4.658 4.320 -0.000 0.000 0.242 23 K C 0.473 177.044 176.600 -0.049 0.000 1.179 23 K CA -0.284 55.981 56.287 -0.038 0.000 1.097 23 K CB 0.100 32.588 32.500 -0.019 0.000 1.634 23 K HN 0.507 nan 8.250 nan 0.000 0.335 24 R N 0.622 121.068 120.500 -0.091 0.000 2.983 24 R HA 0.114 4.454 4.340 -0.000 0.000 0.241 24 R C 1.287 177.543 176.300 -0.073 0.000 1.202 24 R CA -0.423 55.610 56.100 -0.112 0.000 1.080 24 R CB -0.017 30.141 30.300 -0.237 0.000 1.019 24 R HN 0.332 nan 8.270 nan 0.000 0.527 25 N N 0.226 118.898 118.700 -0.046 0.000 2.173 25 N HA -0.014 4.726 4.740 -0.000 0.000 0.184 25 N C 0.465 176.069 175.510 0.157 0.000 1.025 25 N CA 1.108 54.214 53.050 0.092 0.000 0.852 25 N CB -0.089 38.529 38.487 0.218 0.000 0.998 25 N HN 0.315 nan 8.380 nan 0.000 0.427 26 F N -0.099 119.853 119.950 0.003 0.000 2.561 26 F HA 0.554 5.081 4.527 -0.000 0.000 0.321 26 F C 0.148 175.949 175.800 0.002 0.000 1.065 26 F CA -1.340 56.661 58.000 0.002 0.000 0.934 26 F CB 0.026 39.028 39.000 0.004 0.000 1.215 26 F HN -0.365 nan 8.300 nan 0.000 0.471 27 T N 2.437 117.029 114.554 0.063 0.000 2.940 27 T HA 0.156 4.506 4.350 -0.000 0.000 0.309 27 T C 0.168 174.836 174.700 -0.053 0.000 1.056 27 T CA -0.219 61.862 62.100 -0.032 0.000 1.137 27 T CB 0.564 69.447 68.868 0.025 0.000 0.976 27 T HN 0.651 nan 8.240 nan 0.000 0.547 28 Q N 1.069 120.792 119.800 -0.128 0.000 2.394 28 Q HA 0.490 4.830 4.340 -0.000 0.000 0.166 28 Q C 0.438 176.428 176.000 -0.015 0.000 1.037 28 Q CA -0.861 54.887 55.803 -0.091 0.000 1.023 28 Q CB 0.517 29.173 28.738 -0.137 0.000 2.067 28 Q HN 0.589 nan 8.270 nan 0.000 0.502 29 S N -0.804 114.880 115.700 -0.028 0.000 2.694 29 S HA 0.609 5.079 4.470 -0.000 0.000 0.286 29 S C -0.727 173.805 174.600 -0.114 0.000 1.080 29 S CA -0.729 57.426 58.200 -0.075 0.000 0.953 29 S CB 1.226 64.364 63.200 -0.104 0.000 1.313 29 S HN 0.334 nan 8.310 nan 0.000 0.555 30 V N 0.894 120.694 119.914 -0.190 0.000 2.876 30 V HA 0.519 4.639 4.120 -0.000 0.000 0.312 30 V C -0.809 175.178 176.094 -0.179 0.000 1.085 30 V CA -0.731 61.479 62.300 -0.151 0.000 0.945 30 V CB 1.900 33.644 31.823 -0.133 0.000 1.017 30 V HN 0.771 nan 8.190 nan 0.000 0.428 31 E N 2.121 122.263 120.200 -0.098 0.000 2.244 31 E HA 0.690 5.040 4.350 -0.000 0.000 0.266 31 E C -1.398 175.182 176.600 -0.033 0.000 0.914 31 E CA -0.876 55.483 56.400 -0.067 0.000 0.794 31 E CB 3.076 32.760 29.700 -0.028 0.000 1.210 31 E HN 0.534 nan 8.360 nan 0.000 0.414 32 I N 2.510 123.073 120.570 -0.011 0.000 2.503 32 I HA 0.387 4.557 4.170 -0.000 0.000 0.282 32 I C -1.840 174.296 176.117 0.031 0.000 1.059 32 I CA -0.124 61.188 61.300 0.020 0.000 1.081 32 I CB 0.547 38.562 38.000 0.024 0.000 1.210 32 I HN 0.468 nan 8.210 nan 0.000 0.450 33 I N 7.437 128.030 120.570 0.038 0.000 2.569 33 I HA 0.447 4.617 4.170 -0.000 0.000 0.290 33 I C -0.986 175.153 176.117 0.036 0.000 1.088 33 I CA -0.659 60.647 61.300 0.009 0.000 1.047 33 I CB 1.951 39.938 38.000 -0.022 0.000 1.237 33 I HN 0.419 nan 8.210 nan 0.000 0.421 34 L N 3.731 124.953 121.223 -0.001 0.000 2.391 34 L HA 0.713 5.053 4.340 -0.000 0.000 0.266 34 L C 0.113 176.893 176.870 -0.150 0.000 1.035 34 L CA -0.428 54.450 54.840 0.063 0.000 0.877 34 L CB 1.724 43.958 42.059 0.292 0.000 1.504 34 L HN 0.657 nan 8.230 nan 0.000 0.503 35 T N -2.282 112.222 114.554 -0.083 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 -0.465 61.565 62.100 -0.117 0.000 1.013 35 T CB 0.071 68.732 68.868 -0.345 0.000 1.000 35 T HN 0.161 nan 8.240 nan 0.000 0.447 36 F N 1.368 121.303 119.950 -0.026 0.000 2.291 36 F HA 0.553 5.080 4.527 -0.000 0.000 0.305 36 F C 1.119 176.922 175.800 0.005 0.000 1.171 36 F CA -1.559 56.445 58.000 0.008 0.000 1.090 36 F CB 1.193 40.199 39.000 0.010 0.000 1.436 36 F HN 0.381 nan 8.300 nan 0.000 0.509 37 K N 1.040 121.563 120.400 0.205 0.000 2.530 37 K HA 0.470 4.790 4.320 -0.000 0.000 0.230 37 K C -0.180 176.467 176.600 0.079 0.000 1.002 37 K CA 0.156 56.502 56.287 0.098 0.000 1.014 37 K CB 0.526 33.054 32.500 0.047 0.000 1.286 37 K HN 0.854 nan 8.250 nan 0.000 0.480 38 G N 3.159 112.008 108.800 0.080 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 -1.040 173.906 174.900 0.077 0.000 1.250 38 G CA -0.266 44.871 45.100 0.061 0.000 0.926 38 G HN 0.710 nan 8.290 nan 0.000 0.581 39 I N -0.325 120.281 120.570 0.059 0.000 2.771 39 I HA 0.598 4.768 4.170 -0.000 0.000 0.291 39 I C -2.054 174.088 176.117 0.042 0.000 1.527 39 I CA -0.562 60.774 61.300 0.061 0.000 1.024 39 I CB 2.063 40.091 38.000 0.045 0.000 1.388 39 I HN 1.033 nan 8.210 nan 0.000 0.447 43 K N 0.809 121.207 120.400 -0.003 0.000 2.544 43 K HA 0.221 4.541 4.320 -0.000 0.000 0.213 43 K C 0.855 177.454 176.600 -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 34.057 32.500 -0.003 0.000 1.177 43 K HN 0.211 nan 8.250 nan 0.000 0.570 44 G N 1.107 109.907 108.800 -0.000 0.000 2.463 44 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.211 44 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.211 44 G C 0.363 175.263 174.900 0.001 0.000 1.881 44 G CA 0.558 45.658 45.100 -0.001 0.000 0.722 44 G HN 0.291 nan 8.290 nan 0.000 0.709 45 D N -1.216 119.186 120.400 0.003 0.000 2.513 45 D HA 0.338 4.978 4.640 -0.000 0.000 0.222 45 D C 0.761 177.070 176.300 0.014 0.000 1.210 45 D CA -0.307 53.696 54.000 0.005 0.000 0.825 45 D CB 0.610 41.409 40.800 -0.002 0.000 1.037 45 D HN 0.179 nan 8.370 nan 0.000 0.506 46 L N 0.583 121.820 121.223 0.024 0.000 2.793 46 L HA 0.501 4.841 4.340 -0.000 0.000 0.188 46 L C -0.172 176.722 176.870 0.040 0.000 1.949 46 L CA -0.509 54.358 54.840 0.045 0.000 2.556 46 L CB -0.196 41.910 42.059 0.078 0.000 2.898 46 L HN 0.017 nan 8.230 nan 0.000 0.621 47 K N 0.859 121.289 120.400 0.051 0.000 5.393 47 K HA -0.189 4.131 4.320 -0.000 0.000 0.381 47 K C -0.891 175.728 176.600 0.031 0.000 1.015 47 K CA 0.392 56.699 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 3.124 124.377 121.223 0.049 0.000 2.312 48 L HA 0.202 4.542 4.340 -0.000 0.000 0.287 48 L C 0.293 177.188 176.870 0.042 0.000 1.091 48 L CA -0.090 54.781 54.840 0.051 0.000 0.846 48 L CB 0.143 42.246 42.059 0.073 0.000 1.219 48 L HN 0.345 nan 8.230 nan 0.000 0.439 49 R N 4.058 124.572 120.500 0.024 0.000 2.443 49 R HA 0.316 4.656 4.340 -0.000 0.000 0.287 49 R C -0.989 175.326 176.300 0.026 0.000 1.425 49 R CA -0.454 55.656 56.100 0.016 0.000 1.300 49 R CB 0.457 30.718 30.300 -0.064 0.000 1.129 49 R HN 0.528 nan 8.270 nan 0.000 0.577 50 E N 2.808 123.045 120.200 0.062 0.000 2.281 50 E HA 0.307 4.657 4.350 -0.000 0.000 0.257 50 E C -0.101 176.578 176.600 0.133 0.000 0.971 50 E CA -0.958 55.495 56.400 0.088 0.000 0.839 50 E CB 1.651 31.408 29.700 0.096 0.000 1.238 50 E HN 0.444 nan 8.360 nan 0.000 0.412 51 I N 1.355 122.032 120.570 0.178 0.000 2.316 51 I HA 0.143 4.313 4.170 -0.000 0.000 0.286 51 I C -0.542 175.747 176.117 0.286 0.000 1.107 51 I CA -0.440 61.028 61.300 0.280 0.000 1.219 51 I CB 0.449 38.628 38.000 0.297 0.000 1.455 51 I HN -0.051 nan 8.210 nan 0.000 0.498 52 V N 7.169 127.285 119.914 0.336 0.000 2.266 52 V HA 0.290 4.410 4.120 -0.000 0.000 0.266 52 V C -2.150 174.052 176.094 0.181 0.000 1.036 52 V CA -1.335 61.111 62.300 0.243 0.000 0.828 52 V CB 0.438 32.378 31.823 0.195 0.000 1.081 52 V HN 0.441 nan 8.190 nan 0.000 0.449 53 P HA 0.422 nan 4.420 nan 0.000 0.312 53 P C -0.664 176.571 177.300 -0.108 0.000 1.307 53 P CA -0.338 62.636 63.100 -0.210 0.000 0.738 53 P CB 0.754 32.395 31.700 -0.097 0.000 1.422 54 L N -0.589 120.550 121.223 -0.139 0.000 2.410 54 L HA 0.371 4.711 4.340 -0.000 0.000 0.270 54 L C -1.871 174.974 176.870 -0.042 0.000 0.983 54 L CA -1.815 52.984 54.840 -0.068 0.000 0.822 54 L CB 2.032 44.044 42.059 -0.078 0.000 1.285 54 L HN 0.204 nan 8.230 nan 0.000 0.409 55 P HA -0.090 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 0.785 63.885 63.100 -0.001 0.000 0.929 55 P CB 0.176 31.882 31.700 0.009 0.000 0.772 56 K N 0.634 121.030 120.400 -0.007 0.000 2.455 56 K HA -0.047 4.273 4.320 -0.000 0.000 0.269 56 K C 0.397 176.987 176.600 -0.017 0.000 0.972 56 K CA 0.531 56.813 56.287 -0.008 0.000 0.938 56 K CB -0.126 32.371 32.500 -0.004 0.000 0.931 56 K HN 0.162 nan 8.250 nan 0.000 0.507 57 Q N 3.492 123.283 119.800 -0.015 0.000 2.431 57 Q HA 0.239 4.579 4.340 -0.000 0.000 0.249 57 Q C -2.057 173.934 176.000 -0.015 0.000 1.025 57 Q CA -1.645 54.146 55.803 -0.020 0.000 0.835 57 Q CB 0.988 29.716 28.738 -0.016 0.000 1.207 57 Q HN 0.316 nan 8.270 nan 0.000 0.490 58 P HA 0.178 nan 4.420 nan 0.000 0.320 58 P C -0.477 176.820 177.300 -0.005 0.000 1.421 58 P CA -0.171 62.927 63.100 -0.003 0.000 0.868 58 P CB 0.401 32.106 31.700 0.009 0.000 2.140 59 S N -2.012 113.689 115.700 0.001 0.000 2.998 59 S HA 0.375 4.845 4.470 -0.000 0.000 0.307 59 S C -0.224 174.369 174.600 -0.012 0.000 1.063 59 S CA -0.810 57.387 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 1.178 121.569 120.400 -0.015 0.000 2.163 60 K HA 0.364 4.684 4.320 -0.000 0.000 0.267 60 K C 0.668 177.260 176.600 -0.012 0.000 1.098 60 K CA 0.126 56.398 56.287 -0.025 0.000 1.062 60 K CB -0.502 31.979 32.500 -0.031 0.000 1.033 60 K HN 0.610 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 0.171 4.491 4.320 -0.000 0.000 0.219 61 A C 0.108 177.646 177.584 -0.077 0.000 1.926 61 A CA 0.481 52.505 52.037 -0.021 0.000 0.710 61 A CB 0.011 18.992 19.000 -0.032 0.000 1.364 61 A HN 0.512 nan 8.150 nan 0.000 0.522 62 K N -0.549 119.774 120.400 -0.127 0.000 2.240 62 K HA 0.620 4.940 4.320 -0.000 0.000 0.237 62 K C -0.627 175.919 176.600 -0.090 0.000 1.027 62 K CA -0.512 55.703 56.287 -0.119 0.000 0.937 62 K CB 0.846 33.292 32.500 -0.089 0.000 1.171 62 K HN 0.294 nan 8.250 nan 0.000 0.479 63 R N -0.495 119.952 120.500 -0.089 0.000 2.832 63 R HA 0.606 4.946 4.340 -0.000 0.000 0.271 63 R C -1.074 175.134 176.300 -0.153 0.000 0.996 63 R CA -0.697 55.340 56.100 -0.106 0.000 0.977 63 R CB 1.491 31.727 30.300 -0.106 0.000 1.168 63 R HN 0.333 nan 8.270 nan 0.000 0.482 64 V N 2.541 122.358 119.914 -0.162 0.000 3.007 64 V HA 0.543 4.663 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 -0.976 61.184 62.300 -0.233 0.000 0.980 64 V CB 2.174 33.947 31.823 -0.083 0.000 1.033 64 V HN 0.606 nan 8.190 nan 0.000 0.429 65 L N 2.679 123.721 121.223 -0.302 0.000 2.385 65 L HA 0.836 5.176 4.340 -0.000 0.000 0.273 65 L C -1.323 175.519 176.870 -0.047 0.000 0.990 65 L CA -0.456 54.289 54.840 -0.159 0.000 0.821 65 L CB 1.948 43.906 42.059 -0.169 0.000 1.279 65 L HN 0.519 nan 8.230 nan 0.000 0.412 66 V N 4.782 124.697 119.914 0.001 0.000 2.680 66 V HA 0.470 4.590 4.120 -0.000 0.000 0.309 66 V C -0.430 175.695 176.094 0.051 0.000 1.052 66 V CA -0.630 61.697 62.300 0.046 0.000 0.908 66 V CB 1.970 33.820 31.823 0.045 0.000 1.001 66 V HN 0.469 nan 8.190 nan 0.000 0.431 67 V N 6.140 126.095 119.914 0.069 0.000 2.313 67 V HA 0.255 4.375 4.120 -0.000 0.000 0.262 67 V C -1.583 174.544 176.094 0.056 0.000 1.011 67 V CA -0.882 61.453 62.300 0.059 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 0.187 nan 4.420 nan 0.000 0.200 68 P C 0.404 177.727 177.300 0.037 0.000 1.048 68 P CA 1.093 64.220 63.100 0.046 0.000 0.734 68 P CB 0.750 32.480 31.700 0.049 0.000 0.648 69 S N -2.836 112.885 115.700 0.035 0.000 3.047 69 S HA 0.210 4.680 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 0.174 58.391 58.200 0.029 0.000 1.109 69 S CB 0.095 63.310 63.200 0.025 0.000 1.417 69 S HN 0.237 nan 8.310 nan 0.000 0.555 70 S N -0.442 115.273 115.700 0.026 0.000 2.503 70 S HA 0.267 4.737 4.470 -0.000 0.000 0.215 70 S C 0.702 175.321 174.600 0.032 0.000 1.003 70 S CA 0.594 58.809 58.200 0.026 0.000 0.910 70 S CB -0.391 62.821 63.200 0.020 0.000 0.790 70 S HN 0.566 nan 8.310 nan 0.000 0.514 71 E N 0.814 121.034 120.200 0.033 0.000 2.481 71 E HA 0.273 4.623 4.350 -0.000 0.000 0.198 71 E C 0.530 177.164 176.600 0.057 0.000 1.027 71 E CA 0.196 56.620 56.400 0.039 0.000 0.900 71 E CB 0.512 30.227 29.700 0.025 0.000 0.993 71 E HN 0.472 nan 8.360 nan 0.000 0.482 72 Q N -0.219 119.617 119.800 0.060 0.000 2.088 72 Q HA 0.166 4.506 4.340 -0.000 0.000 0.270 72 Q C 0.462 176.514 176.000 0.087 0.000 0.854 72 Q CA -0.054 55.797 55.803 0.080 0.000 1.104 72 Q CB 0.753 29.522 28.738 0.053 0.000 1.251 72 Q HN 0.147 nan 8.270 nan 0.000 0.436 73 L N 0.542 121.810 121.223 0.074 0.000 2.051 73 L HA 0.035 4.375 4.340 -0.000 0.000 0.202 73 L C 1.987 178.884 176.870 0.044 0.000 1.097 73 L CA 1.893 56.763 54.840 0.051 0.000 0.762 73 L CB -0.042 42.036 42.059 0.031 0.000 0.913 73 L HN 0.113 nan 8.230 nan 0.000 0.447 74 E N -0.795 119.417 120.200 0.021 0.000 2.160 74 E HA -0.242 4.108 4.350 -0.000 0.000 0.195 74 E C 1.603 178.162 176.600 -0.067 0.000 0.991 74 E CA 1.162 57.535 56.400 -0.044 0.000 0.810 74 E CB -0.225 29.416 29.700 -0.098 0.000 0.742 74 E HN 0.532 nan 8.360 nan 0.000 0.466 75 Y N -0.198 120.105 120.300 0.005 0.000 2.465 75 Y HA 0.140 4.690 4.550 -0.000 0.000 0.311 75 Y C 1.047 176.953 175.900 0.010 0.000 1.204 75 Y CA 0.205 58.308 58.100 0.006 0.000 1.272 75 Y CB 0.282 38.746 38.460 0.006 0.000 1.083 75 Y HN -0.068 nan 8.280 nan 0.000 0.508 76 A N -0.714 122.180 122.820 0.124 0.000 2.610 76 A HA 0.391 4.711 4.320 -0.000 0.000 0.290 76 A C 0.907 178.518 177.584 0.045 0.000 1.001 76 A CA -0.366 51.724 52.037 0.089 0.000 1.004 76 A CB 0.167 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 -0.062 120.352 120.400 0.023 0.000 2.562 77 K HA 0.159 4.479 4.320 -0.000 0.000 0.201 77 K C -0.040 176.552 176.600 -0.013 0.000 1.131 77 K CA -0.087 56.198 56.287 -0.003 0.000 1.059 77 K CB 0.752 33.241 32.500 -0.019 0.000 0.913 77 K HN 0.186 nan 8.250 nan 0.000 0.563 78 K N 1.300 121.702 120.400 0.002 0.000 3.233 78 K HA 0.152 4.472 4.320 -0.000 0.000 0.283 78 K C 0.347 176.946 176.600 -0.001 0.000 1.209 78 K CA 0.099 56.385 56.287 -0.002 0.000 1.197 78 K CB 0.331 32.848 32.500 0.028 0.000 1.431 78 K HN 0.219 nan 8.250 nan 0.000 0.326 79 A N 0.044 122.856 122.820 -0.013 0.000 2.487 79 A HA -0.033 4.287 4.320 -0.000 0.000 0.192 79 A C 0.413 177.981 177.584 -0.028 0.000 1.709 79 A CA 0.093 52.118 52.037 -0.019 0.000 1.105 79 A CB -0.134 18.856 19.000 -0.018 0.000 1.081 79 A HN 0.397 nan 8.150 nan 0.000 0.445 80 S N -0.583 115.100 115.700 -0.028 0.000 3.524 80 S HA -0.162 4.308 4.470 -0.000 0.000 0.377 80 S C -0.926 173.651 174.600 -0.038 0.000 0.949 80 S CA 1.048 59.229 58.200 -0.032 0.000 1.264 80 S CB -2.179 61.001 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 1.498 178.765 177.300 -0.055 0.000 1.169 81 P CA 1.148 64.216 63.100 -0.053 0.000 0.900 81 P CB 0.116 31.781 31.700 -0.059 0.000 0.733 82 K N -2.341 118.025 120.400 -0.057 0.000 2.641 82 K HA 0.397 4.717 4.320 -0.000 0.000 0.222 82 K C -0.902 175.674 176.600 -0.039 0.000 1.474 82 K CA 0.275 56.531 56.287 -0.051 0.000 0.873 82 K CB 0.329 32.791 32.500 -0.064 0.000 1.817 82 K HN -0.005 nan 8.250 nan 0.000 0.419 83 V N 1.272 121.163 119.914 -0.038 0.000 3.000 83 V HA 0.627 4.747 4.120 -0.000 0.000 0.300 83 V C -1.955 174.128 176.094 -0.018 0.000 1.251 83 V CA -0.699 61.587 62.300 -0.024 0.000 0.972 83 V CB 2.078 33.890 31.823 -0.019 0.000 1.065 83 V HN 0.007 nan 8.190 nan 0.000 0.431 84 V N 6.723 126.632 119.914 -0.009 0.000 2.656 84 V HA 0.663 4.783 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 1.794 33.622 31.823 0.007 0.000 0.999 84 V HN 0.770 nan 8.190 nan 0.000 0.426 85 I N 2.013 122.592 120.570 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 0.016 0.000 1.140 85 I CB 1.419 39.430 38.000 0.018 0.000 1.424 85 I HN 0.790 nan 8.210 nan 0.000 0.527 86 T N -1.371 113.196 114.554 0.021 0.000 2.675 86 T HA 0.448 4.798 4.350 -0.000 0.000 0.241 86 T C 0.907 175.622 174.700 0.025 0.000 0.949 86 T CA -0.376 61.738 62.100 0.023 0.000 1.077 86 T CB 1.972 70.852 68.868 0.020 0.000 1.797 86 T HN 0.619 nan 8.240 nan 0.000 0.551 87 R N 0.007 120.520 120.500 0.022 0.000 2.013 87 R HA 0.183 4.523 4.340 -0.000 0.000 0.198 87 R C 2.266 178.577 176.300 0.018 0.000 1.407 87 R CA 0.064 56.178 56.100 0.022 0.000 1.140 87 R CB -0.267 30.045 30.300 0.021 0.000 1.011 87 R HN 0.570 nan 8.270 nan 0.000 0.472 88 E N 1.553 121.763 120.200 0.016 0.000 2.038 88 E HA -0.162 4.188 4.350 -0.000 0.000 0.195 88 E C 0.559 177.167 176.600 0.013 0.000 1.000 88 E CA 1.214 57.622 56.400 0.013 0.000 0.803 88 E CB -0.162 29.544 29.700 0.012 0.000 0.750 88 E HN 0.451 nan 8.360 nan 0.000 0.448 89 E N 0.536 120.743 120.200 0.013 0.000 2.975 89 E HA 0.046 4.396 4.350 -0.000 0.000 0.301 89 E C -0.471 176.137 176.600 0.013 0.000 1.554 89 E CA -0.079 56.327 56.400 0.011 0.000 1.716 89 E CB -0.308 29.398 29.700 0.010 0.000 1.365 89 E HN -0.105 nan 8.360 nan 0.000 0.469 90 L N 0.737 121.968 121.223 0.014 0.000 2.564 90 L HA 0.130 4.470 4.340 -0.000 0.000 0.259 90 L C -0.896 175.984 176.870 0.016 0.000 1.101 90 L CA 0.290 55.140 54.840 0.016 0.000 0.900 90 L CB 0.972 43.043 42.059 0.020 0.000 1.110 90 L HN -0.004 nan 8.230 nan 0.000 0.468 91 Q N 2.599 122.407 119.800 0.014 0.000 2.063 91 Q HA 0.208 4.548 4.340 -0.000 0.000 0.258 91 Q C 0.702 176.709 176.000 0.012 0.000 0.855 91 Q CA -0.111 55.700 55.803 0.014 0.000 1.057 91 Q CB 1.114 29.859 28.738 0.012 0.000 1.267 91 Q HN 0.617 nan 8.270 nan 0.000 0.419 92 K N 0.564 120.971 120.400 0.013 0.000 2.323 92 K HA 0.174 4.494 4.320 -0.000 0.000 0.197 92 K C 0.743 177.350 176.600 0.013 0.000 1.043 92 K CA 0.325 56.619 56.287 0.011 0.000 0.997 92 K CB 0.528 33.034 32.500 0.010 0.000 0.807 92 K HN 0.187 nan 8.250 nan 0.000 0.497 93 L N 1.394 122.627 121.223 0.017 0.000 2.888 93 L HA 0.183 4.523 4.340 -0.000 0.000 0.237 93 L C 0.508 177.389 176.870 0.018 0.000 1.288 93 L CA 0.171 55.022 54.840 0.019 0.000 1.110 93 L CB 0.255 42.329 42.059 0.025 0.000 1.441 93 L HN 0.175 nan 8.230 nan 0.000 0.474 94 Q N -0.872 118.937 119.800 0.015 0.000 2.040 94 Q HA 0.181 4.521 4.340 -0.000 0.000 0.240 94 Q C 0.685 176.691 176.000 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 0.401 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 0.541 175.446 174.900 0.007 0.000 1.218 95 G CA 0.164 45.269 45.100 0.008 0.000 0.612 95 G HN 0.190 nan 8.290 nan 0.000 0.913 96 Q N -0.212 119.593 119.800 0.008 0.000 2.591 96 Q HA 0.376 4.716 4.340 -0.000 0.000 0.204 96 Q C 0.902 176.906 176.000 0.007 0.000 1.148 96 Q CA 0.150 55.957 55.803 0.007 0.000 0.981 96 Q CB 0.316 29.058 28.738 0.007 0.000 3.255 96 Q HN 0.002 nan 8.270 nan 0.000 0.512 97 K N -0.492 119.912 120.400 0.007 0.000 2.722 97 K HA 0.138 4.458 4.320 -0.000 0.000 0.239 97 K C 1.781 178.386 176.600 0.008 0.000 1.658 97 K CA -0.054 56.237 56.287 0.007 0.000 0.908 97 K CB -0.698 31.805 32.500 0.006 0.000 2.016 97 K HN 0.075 nan 8.250 nan 0.000 0.370 98 R N 2.084 122.588 120.500 0.007 0.000 2.075 98 R HA 0.027 4.367 4.340 -0.000 0.000 0.232 98 R C -1.136 175.169 176.300 0.008 0.000 1.126 98 R CA 1.393 57.497 56.100 0.007 0.000 0.963 98 R CB -1.514 28.789 30.300 0.005 0.000 0.858 98 R HN 0.108 nan 8.270 nan 0.000 0.435 99 P HA -0.119 nan 4.420 nan 0.000 0.222 99 P C 0.717 178.023 177.300 0.010 0.000 1.142 99 P CA 0.891 63.996 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 -0.330 119.591 119.914 0.012 0.000 2.626 100 V HA -0.176 3.944 4.120 -0.000 0.000 0.252 100 V C 1.203 177.308 176.094 0.019 0.000 1.067 100 V CA 1.481 63.791 62.300 0.016 0.000 1.081 100 V CB -1.082 30.751 31.823 0.017 0.000 0.686 100 V HN 0.239 nan 8.190 nan 0.000 0.468 101 K N 0.877 121.286 120.400 0.016 0.000 3.006 101 K HA 0.235 4.555 4.320 -0.000 0.000 0.262 101 K C 0.531 177.139 176.600 0.014 0.000 1.289 101 K CA 0.073 56.370 56.287 0.017 0.000 1.245 101 K CB -0.045 32.463 32.500 0.014 0.000 1.614 101 K HN 0.393 nan 8.250 nan 0.000 0.322 102 K N 0.372 120.781 120.400 0.014 0.000 2.585 102 K HA 0.191 4.511 4.320 -0.000 0.000 0.210 102 K C 0.168 176.772 176.600 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 33.366 32.500 0.004 0.000 1.076 102 K HN 0.112 nan 8.250 nan 0.000 0.613 103 L N 0.423 121.656 121.223 0.017 0.000 3.186 103 L HA 0.427 4.767 4.340 -0.000 0.000 0.292 103 L C 0.415 177.315 176.870 0.049 0.000 1.303 103 L CA -0.112 54.738 54.840 0.017 0.000 0.940 103 L CB 1.204 43.276 42.059 0.021 0.000 1.358 103 L HN 0.110 nan 8.230 nan 0.000 0.581 104 A N -0.823 122.030 122.820 0.056 0.000 2.233 104 A HA 0.107 4.427 4.320 -0.000 0.000 0.163 104 A C 1.829 179.466 177.584 0.088 0.000 1.845 104 A CA -0.173 51.935 52.037 0.119 0.000 1.390 104 A CB 0.135 19.203 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 1.239 177.545 176.300 0.009 0.000 1.114 105 R CA 1.676 57.791 56.100 0.025 0.000 0.972 105 R CB -0.071 30.237 30.300 0.014 0.000 0.869 105 R HN 0.650 nan 8.270 nan 0.000 0.437 106 Q N 0.358 120.154 119.800 -0.007 0.000 2.465 106 Q HA 0.221 4.561 4.340 -0.000 0.000 0.361 106 Q C -1.171 174.793 176.000 -0.059 0.000 0.957 106 Q CA -0.345 55.443 55.803 -0.026 0.000 1.065 106 Q CB 0.520 29.243 28.738 -0.024 0.000 1.274 106 Q HN 0.061 nan 8.270 nan 0.000 0.421 107 N N 1.425 120.083 118.700 -0.071 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 -0.136 0.000 1.106 107 N CA -0.134 52.812 53.050 -0.175 0.000 0.823 107 N CB 2.034 40.318 38.487 -0.339 0.000 1.263 107 N HN 0.288 nan 8.380 nan 0.000 0.533 108 E N 1.786 121.934 120.200 -0.086 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 1.344 57.720 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 0.396 nan 8.360 nan 0.000 0.499 109 W N -0.491 120.710 121.300 -0.166 0.000 2.150 109 W HA 0.299 4.959 4.660 -0.000 0.000 0.341 109 W C -0.386 176.089 176.519 -0.072 0.000 1.276 109 W CA -0.034 57.242 57.345 -0.115 0.000 1.238 109 W CB 0.152 29.457 29.460 -0.258 0.000 1.128 109 W HN 0.050 nan 8.180 nan 0.000 0.581 110 F N 1.657 121.698 119.950 0.153 0.000 2.538 110 F HA 0.479 5.006 4.527 -0.000 0.000 0.325 110 F C 0.338 176.362 175.800 0.373 0.000 1.066 110 F CA -0.959 57.146 58.000 0.175 0.000 0.946 110 F CB 1.213 40.241 39.000 0.046 0.000 1.199 110 F HN -0.002 nan 8.300 nan 0.000 0.473 111 L N 3.280 124.725 121.223 0.370 0.000 3.431 111 L HA 0.377 4.717 4.340 -0.000 0.000 0.316 111 L C -0.525 176.471 176.870 0.210 0.000 1.305 111 L CA 0.021 55.028 54.840 0.279 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 0.656 121.376 120.570 0.251 0.000 2.752 112 I HA -0.125 4.045 4.170 -0.000 0.000 0.289 112 I C 0.531 176.731 176.117 0.138 0.000 1.197 112 I CA 0.095 61.508 61.300 0.188 0.000 1.432 112 I CB 0.017 38.144 38.000 0.212 0.000 1.359 112 I HN 0.290 nan 8.210 nan 0.000 0.571 113 N N 4.558 123.318 118.700 0.099 0.000 2.416 113 N HA -0.068 4.672 4.740 -0.000 0.000 0.246 113 N C 0.764 176.309 175.510 0.059 0.000 1.260 113 N CA -0.008 53.082 53.050 0.066 0.000 0.897 113 N CB 0.299 38.816 38.487 0.050 0.000 1.110 113 N HN 0.573 nan 8.380 nan 0.000 0.439 114 Q N 0.585 120.407 119.800 0.036 0.000 2.561 114 Q HA -0.165 4.175 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 0.912 56.734 55.803 0.031 0.000 0.927 114 Q CB 0.041 28.784 28.738 0.008 0.000 0.980 114 Q HN 0.682 nan 8.270 nan 0.000 0.525 115 E N -0.759 119.460 120.200 0.031 0.000 2.542 115 E HA 0.287 4.637 4.350 -0.000 0.000 0.224 115 E C -0.668 175.953 176.600 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 0.438 121.680 121.223 0.032 0.000 2.447 119 L HA 0.291 4.631 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 2.609 57.470 54.840 0.035 0.000 0.808 119 L CB -0.047 42.033 42.059 0.035 0.000 0.928 119 L HN 0.871 nan 8.230 nan 0.000 0.448 120 A N -3.146 119.706 122.820 0.053 0.000 2.710 120 A HA 0.464 4.784 4.320 -0.000 0.000 0.212 120 A C 1.707 179.328 177.584 0.063 0.000 1.358 120 A CA 0.309 52.390 52.037 0.073 0.000 1.048 120 A CB -0.729 18.334 19.000 0.105 0.000 1.345 120 A HN 0.333 nan 8.150 nan 0.000 0.583 121 G N 0.646 109.469 108.800 0.040 0.000 2.733 121 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.213 121 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.213 121 G C 1.208 176.110 174.900 0.003 0.000 1.351 121 G CA 0.597 45.706 45.100 0.014 0.000 0.853 121 G HN 0.376 nan 8.290 nan 0.000 0.590 122 R N 0.035 120.538 120.500 0.006 0.000 2.357 122 R HA 0.134 4.474 4.340 -0.000 0.000 0.202 122 R C 2.068 178.374 176.300 0.009 0.000 1.047 122 R CA 0.260 56.362 56.100 0.003 0.000 1.034 122 R CB -0.199 30.104 30.300 0.004 0.000 0.875 122 R HN 0.445 nan 8.270 nan 0.000 0.473 123 I N -0.865 119.716 120.570 0.018 0.000 3.339 123 I HA -0.037 4.133 4.170 -0.000 0.000 0.285 123 I C 1.107 177.245 176.117 0.034 0.000 1.201 123 I CA 0.765 62.080 61.300 0.025 0.000 1.434 123 I CB 0.461 38.479 38.000 0.031 0.000 1.152 123 I HN 0.039 nan 8.210 nan 0.000 0.443 124 L N -0.050 121.201 121.223 0.046 0.000 3.524 124 L HA 0.410 4.750 4.340 -0.000 0.000 0.337 124 L C 0.548 177.454 176.870 0.059 0.000 1.330 124 L CA -0.227 54.658 54.840 0.076 0.000 0.966 124 L CB 0.879 43.011 42.059 0.121 0.000 1.395 124 L HN 0.143 nan 8.230 nan 0.000 0.616 125 G N 0.285 109.061 108.800 -0.040 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 -0.144 0.000 1.729 125 G CA 0.157 45.135 45.100 -0.203 0.000 0.767 125 G HN -0.043 nan 8.290 nan 0.000 0.804 126 P HA -0.029 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 1.684 64.772 63.100 -0.021 0.000 0.769 126 P CB 0.040 31.736 31.700 -0.007 0.000 0.769 127 A N -0.174 122.633 122.820 -0.022 0.000 2.072 127 A HA 0.032 4.352 4.320 -0.000 0.000 0.216 127 A C 1.536 179.115 177.584 -0.007 0.000 1.156 127 A CA 0.159 52.190 52.037 -0.010 0.000 0.701 127 A CB -0.946 18.052 19.000 -0.003 0.000 0.816 127 A HN 0.173 nan 8.150 nan 0.000 0.458 128 L N 1.154 122.368 121.223 -0.015 0.000 2.451 128 L HA 0.144 4.484 4.340 -0.000 0.000 0.272 128 L C 1.806 178.672 176.870 -0.007 0.000 1.258 128 L CA -0.283 54.551 54.840 -0.009 0.000 1.132 128 L CB -0.283 41.767 42.059 -0.014 0.000 1.361 128 L HN 0.376 nan 8.230 nan 0.000 0.438 129 G N 3.599 112.397 108.800 -0.002 0.000 2.511 129 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.216 129 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.216 129 G C -0.123 174.777 174.900 -0.000 0.000 1.218 129 G CA 0.720 45.819 45.100 -0.000 0.000 0.788 129 G HN 0.537 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 1.211 64.309 63.100 -0.004 0.000 0.898 130 P CB -0.228 31.471 31.700 -0.003 0.000 0.787 131 R N -0.757 119.738 120.500 -0.009 0.000 2.152 131 R HA 0.089 4.429 4.340 -0.000 0.000 0.232 131 R C 1.395 177.674 176.300 -0.035 0.000 1.117 131 R CA 0.850 56.939 56.100 -0.019 0.000 0.981 131 R CB -1.093 29.200 30.300 -0.012 0.000 0.870 131 R HN 0.285 nan 8.270 nan 0.000 0.451 132 G N 2.094 110.881 108.800 -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 -0.618 174.240 174.900 -0.068 0.000 1.045 132 G CA 0.200 45.302 45.100 0.003 0.000 1.199 132 G HN 0.275 nan 8.290 nan 0.000 0.513 133 K N -0.607 119.702 120.400 -0.151 0.000 2.238 133 K HA 0.906 5.226 4.320 -0.000 0.000 0.239 133 K C -0.014 176.313 176.600 -0.455 0.000 0.987 133 K CA -0.758 55.239 56.287 -0.483 0.000 0.857 133 K CB 1.630 33.903 32.500 -0.379 0.000 1.154 133 K HN 0.582 nan 8.250 nan 0.000 0.439 134 F N -1.776 117.837 119.950 -0.561 0.000 2.807 134 F HA 0.466 4.993 4.527 -0.000 0.000 0.316 134 F C -3.073 172.443 175.800 -0.473 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 -0.239 0.000 1.314 134 F HN 0.276 nan 8.300 nan 0.000 0.454 135 P HA 0.390 nan 4.420 nan 0.000 0.294 135 P C -1.132 176.315 177.300 0.246 0.000 1.294 135 P CA -0.194 62.956 63.100 0.083 0.000 0.827 135 P CB 1.921 33.659 31.700 0.063 0.000 0.992 136 T N 0.038 114.771 114.554 0.298 0.000 2.908 136 T HA 0.624 4.974 4.350 -0.000 0.000 0.290 136 T C -2.193 172.659 174.700 0.254 0.000 1.034 136 T CA -2.056 60.239 62.100 0.324 0.000 1.010 136 T CB 1.232 70.390 68.868 0.484 0.000 1.068 136 T HN 0.242 nan 8.240 nan 0.000 0.481 137 P HA 0.447 nan 4.420 nan 0.000 0.296 137 P C -0.710 176.615 177.300 0.042 0.000 1.295 137 P CA -0.585 62.571 63.100 0.093 0.000 0.754 137 P CB 0.591 32.322 31.700 0.052 0.000 1.311 138 L N -2.792 118.360 121.223 -0.119 0.000 2.341 138 L HA 0.513 4.853 4.340 -0.000 0.000 0.254 138 L C -2.366 174.225 176.870 -0.464 0.000 1.040 138 L CA -2.345 52.230 54.840 -0.442 0.000 0.837 138 L CB 1.221 43.102 42.059 -0.297 0.000 1.425 138 L HN 0.184 nan 8.230 nan 0.000 0.414 139 P HA 0.112 nan 4.420 nan 0.000 0.272 139 P C -1.091 176.069 177.300 -0.233 0.000 1.254 139 P CA -0.462 62.406 63.100 -0.388 0.000 0.795 139 P CB 0.328 31.784 31.700 -0.407 0.000 1.022 140 N N 0.732 119.344 118.700 -0.147 0.000 2.868 140 N HA 0.165 4.905 4.740 -0.000 0.000 0.252 140 N C -0.500 174.957 175.510 -0.088 0.000 1.130 140 N CA 0.101 53.091 53.050 -0.101 0.000 1.026 140 N CB -0.175 38.271 38.487 -0.068 0.000 1.335 140 N HN 0.445 nan 8.380 nan 0.000 0.516 141 T N -3.666 110.830 114.554 -0.097 0.000 2.916 141 T HA 0.515 4.865 4.350 -0.000 0.000 0.305 141 T C 0.724 175.379 174.700 -0.075 0.000 1.119 141 T CA -0.943 61.109 62.100 -0.080 0.000 1.008 141 T CB 1.839 70.657 68.868 -0.084 0.000 1.129 141 T HN 0.108 nan 8.240 nan 0.000 0.480 142 A N 1.188 123.969 122.820 -0.065 0.000 2.255 142 A HA 0.247 4.567 4.320 -0.000 0.000 0.206 142 A C 0.233 177.769 177.584 -0.079 0.000 1.193 142 A CA 0.300 52.300 52.037 -0.063 0.000 0.794 142 A CB -0.530 18.438 19.000 -0.054 0.000 0.794 142 A HN 0.814 nan 8.150 nan 0.000 0.481 143 D N -0.008 120.338 120.400 -0.089 0.000 2.649 143 D HA 0.452 5.092 4.640 -0.000 0.000 0.249 143 D C -1.021 175.228 176.300 -0.086 0.000 1.112 143 D CA -0.193 53.738 54.000 -0.114 0.000 0.850 143 D CB 1.714 42.432 40.800 -0.137 0.000 1.399 143 D HN -0.041 nan 8.370 nan 0.000 0.503 144 I N 1.626 122.154 120.570 -0.069 0.000 2.466 144 I HA 0.239 4.409 4.170 -0.000 0.000 0.279 144 I C 0.407 176.545 176.117 0.035 0.000 1.033 144 I CA -0.287 61.006 61.300 -0.012 0.000 1.123 144 I CB 0.848 38.850 38.000 0.003 0.000 1.237 144 I HN 0.288 nan 8.210 nan 0.000 0.460 145 S N 3.251 118.988 115.700 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 0.381 63.670 63.200 0.148 0.000 1.682 145 S HN 0.575 nan 8.310 nan 0.000 0.551 146 E N 1.397 121.651 120.200 0.088 0.000 2.204 146 E HA -0.087 4.263 4.350 -0.000 0.000 0.195 146 E C 1.480 178.143 176.600 0.105 0.000 0.990 146 E CA 1.246 57.696 56.400 0.082 0.000 0.821 146 E CB -0.384 29.357 29.700 0.068 0.000 0.750 146 E HN 0.553 nan 8.360 nan 0.000 0.477 147 Y N 0.440 120.721 120.300 -0.032 0.000 2.333 147 Y HA -0.101 4.449 4.550 -0.000 0.000 0.290 147 Y C 1.718 177.589 175.900 -0.047 0.000 1.144 147 Y CA 1.324 59.378 58.100 -0.077 0.000 1.228 147 Y CB -0.118 38.249 38.460 -0.155 0.000 0.985 147 Y HN 0.100 nan 8.280 nan 0.000 0.542 148 I N -0.265 120.315 120.570 0.016 0.000 2.226 148 I HA -0.343 3.827 4.170 -0.000 0.000 0.245 148 I C 2.050 178.153 176.117 -0.023 0.000 1.100 148 I CA 1.363 62.660 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 0.218 nan 8.210 nan 0.000 0.413 149 N N 0.876 119.566 118.700 -0.016 0.000 2.171 149 N HA -0.137 4.603 4.740 -0.000 0.000 0.184 149 N C 1.561 177.032 175.510 -0.064 0.000 1.021 149 N CA 0.864 53.894 53.050 -0.032 0.000 0.854 149 N CB -0.236 38.245 38.487 -0.010 0.000 0.994 149 N HN 0.268 nan 8.380 nan 0.000 0.426 150 R N -0.291 120.173 120.500 -0.060 0.000 3.907 150 R HA 0.034 4.374 4.340 -0.000 0.000 0.241 150 R C -0.151 176.103 176.300 -0.076 0.000 1.784 150 R CA 0.071 56.130 56.100 -0.069 0.000 1.509 150 R CB -0.253 30.048 30.300 0.002 0.000 1.275 150 R HN 0.074 nan 8.270 nan 0.000 0.642 151 F N -1.870 117.810 119.950 -0.451 0.000 2.801 151 F HA 0.193 4.720 4.527 -0.000 0.000 0.381 151 F C 1.194 176.614 175.800 -0.633 0.000 0.861 151 F CA -0.065 57.575 58.000 -0.599 0.000 1.039 151 F CB 0.423 39.127 39.000 -0.493 0.000 1.041 151 F HN -0.100 nan 8.300 nan 0.000 0.596 152 K N 0.851 121.084 120.400 -0.279 0.000 2.021 152 K HA -0.043 4.277 4.320 -0.000 0.000 0.205 152 K C 1.796 178.165 176.600 -0.384 0.000 1.047 152 K CA 1.530 57.653 56.287 -0.274 0.000 0.943 152 K CB -0.210 32.212 32.500 -0.130 0.000 0.725 152 K HN 0.222 nan 8.250 nan 0.000 0.439 153 R N 1.282 121.603 120.500 -0.298 0.000 2.341 153 R HA 0.058 4.398 4.340 -0.000 0.000 0.213 153 R C 0.677 176.771 176.300 -0.343 0.000 1.082 153 R CA 0.368 56.326 56.100 -0.236 0.000 1.017 153 R CB -0.355 29.860 30.300 -0.142 0.000 0.860 153 R HN -0.100 nan 8.270 nan 0.000 0.473 154 S N 0.721 116.012 115.700 -0.682 0.000 2.641 154 S HA 0.249 4.719 4.470 -0.000 0.000 0.251 154 S C 0.201 174.442 174.600 -0.599 0.000 1.332 154 S CA -0.090 57.573 58.200 -0.894 0.000 0.968 154 S CB 1.262 63.291 63.200 -1.952 0.000 0.987 154 S HN 0.285 nan 8.310 nan 0.000 0.587 155 V N -0.076 119.742 119.914 -0.160 0.000 2.612 155 V HA 0.733 4.853 4.120 -0.000 0.000 0.301 155 V C -1.030 175.456 176.094 0.655 0.000 1.059 155 V CA -0.890 61.612 62.300 0.337 0.000 0.886 155 V CB 1.158 33.158 31.823 0.296 0.000 1.007 155 V HN 0.582 nan 8.190 nan 0.000 0.426 156 L N 4.835 126.412 121.223 0.590 0.000 2.330 156 L HA 0.858 5.198 4.340 -0.000 0.000 0.271 156 L C -0.308 176.588 176.870 0.042 0.000 1.013 156 L CA -0.379 54.512 54.840 0.085 0.000 0.816 156 L CB 2.299 43.936 42.059 -0.704 0.000 1.287 156 L HN 0.615 nan 8.230 nan 0.000 0.435 157 V N 5.180 125.108 119.914 0.024 0.000 2.250 157 V HA 0.300 4.420 4.120 -0.000 0.000 0.268 157 V C -0.243 175.860 176.094 0.014 0.000 1.043 157 V CA -1.037 61.289 62.300 0.043 0.000 0.814 157 V CB 0.502 32.371 31.823 0.076 0.000 1.072 157 V HN 0.741 nan 8.190 nan 0.000 0.451 158 K N 1.841 122.232 120.400 -0.015 0.000 2.485 158 K HA 0.130 4.450 4.320 -0.000 0.000 0.277 158 K C 0.287 176.902 176.600 0.025 0.000 0.990 158 K CA 0.010 56.297 56.287 0.001 0.000 0.994 158 K CB 0.276 32.757 32.500 -0.032 0.000 0.906 158 K HN 0.614 nan 8.250 nan 0.000 0.488 159 T N -0.715 113.866 114.554 0.046 0.000 2.882 159 T HA 0.420 4.770 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 -0.543 61.576 62.100 0.032 0.000 1.076 159 T CB 2.123 71.006 68.868 0.026 0.000 0.961 159 T HN 0.853 nan 8.240 nan 0.000 0.490 160 K N 0.921 121.328 120.400 0.011 0.000 2.475 160 K HA 0.152 4.472 4.320 -0.000 0.000 0.304 160 K C -1.298 175.303 176.600 0.001 0.000 2.145 160 K CA 0.279 56.568 56.287 0.004 0.000 1.121 160 K CB 0.302 32.800 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 -0.036 0.000 1.399 161 D CA -0.275 53.718 54.000 -0.012 0.000 0.775 161 D CB -0.105 40.692 40.800 -0.005 0.000 1.356 161 D HN 0.291 nan 8.370 nan 0.000 0.753 162 Q N 1.210 120.970 119.800 -0.066 0.000 2.321 162 Q HA 0.417 4.757 4.340 -0.000 0.000 0.270 162 Q C -2.495 173.361 176.000 -0.240 0.000 1.032 162 Q CA -1.860 53.873 55.803 -0.118 0.000 0.784 162 Q CB 3.057 31.733 28.738 -0.104 0.000 1.264 162 Q HN 0.037 nan 8.270 nan 0.000 0.448 163 P HA -0.059 nan 4.420 nan 0.000 0.241 163 P C -1.248 175.531 177.300 -0.868 0.000 1.760 163 P CA 0.319 63.061 63.100 -0.597 0.000 1.081 163 P CB -0.070 31.490 31.700 -0.234 0.000 1.975 164 Q N 0.167 119.382 119.800 -0.975 0.000 2.518 164 Q HA 0.158 4.498 4.340 -0.000 0.000 0.254 164 Q C -1.439 174.369 176.000 -0.320 0.000 0.962 164 Q CA -0.849 54.597 55.803 -0.595 0.000 0.982 164 Q CB 0.466 29.036 28.738 -0.279 0.000 1.516 164 Q HN -0.115 nan 8.270 nan 0.000 0.426 165 V N 2.804 122.665 119.914 -0.089 0.000 2.157 165 V HA 0.015 4.135 4.120 -0.000 0.000 0.241 165 V C 0.326 176.450 176.094 0.051 0.000 1.349 165 V CA 0.262 62.608 62.300 0.075 0.000 1.319 165 V CB -0.590 31.351 31.823 0.196 0.000 1.421 165 V HN 0.594 nan 8.190 nan 0.000 0.501 166 Q N 2.471 122.286 119.800 0.024 0.000 2.286 166 Q HA 0.247 4.587 4.340 -0.000 0.000 0.265 166 Q C -0.449 175.608 176.000 0.094 0.000 1.080 166 Q CA -0.019 55.814 55.803 0.051 0.000 0.906 166 Q CB 1.123 29.886 28.738 0.042 0.000 1.227 166 Q HN 0.569 nan 8.270 nan 0.000 0.409 167 V N 4.829 124.802 119.914 0.099 0.000 2.315 167 V HA 0.174 4.294 4.120 -0.000 0.000 0.265 167 V C -0.276 175.899 176.094 0.136 0.000 1.019 167 V CA -0.680 61.694 62.300 0.123 0.000 0.824 167 V CB -0.391 31.488 31.823 0.093 0.000 1.072 167 V HN 0.644 nan 8.190 nan 0.000 0.448 168 F N 2.770 122.753 119.950 0.056 0.000 2.589 168 F HA 0.206 4.733 4.527 -0.000 0.000 0.352 168 F C 1.028 176.857 175.800 0.048 0.000 1.168 168 F CA 0.882 58.913 58.000 0.052 0.000 1.353 168 F CB 0.934 39.975 39.000 0.068 0.000 1.116 168 F HN 0.393 nan 8.300 nan 0.000 0.608 169 I N 1.239 121.826 120.570 0.030 0.000 5.157 169 I HA 0.378 4.548 4.170 -0.000 0.000 0.350 169 I C 0.363 176.526 176.117 0.075 0.000 1.233 169 I CA 1.093 62.437 61.300 0.074 0.000 1.476 169 I CB 0.416 38.409 38.000 -0.012 0.000 1.619 169 I HN 0.751 nan 8.210 nan 0.000 0.557 170 G N -0.035 108.756 108.800 -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 -0.127 174.753 174.900 -0.033 0.000 0.897 170 G CA 0.586 45.729 45.100 0.072 0.000 1.142 170 G HN 0.437 nan 8.290 nan 0.000 0.433 171 T N -2.131 112.402 114.554 -0.035 0.000 2.570 171 T HA 0.683 5.033 4.350 -0.000 0.000 0.239 171 T C -1.218 173.454 174.700 -0.048 0.000 0.829 171 T CA 0.639 62.717 62.100 -0.037 0.000 1.264 171 T CB 1.760 70.648 68.868 0.033 0.000 1.546 171 T HN 1.555 nan 8.240 nan 0.000 0.465 172 E N 0.669 120.857 120.200 -0.021 0.000 2.762 172 E HA 0.517 4.867 4.350 -0.000 0.000 0.384 172 E C -1.960 174.633 176.600 -0.011 0.000 1.086 172 E CA -0.789 55.595 56.400 -0.026 0.000 0.769 172 E CB -0.235 29.438 29.700 -0.044 0.000 1.560 172 E HN 0.844 nan 8.360 nan 0.000 0.384 176 P HA -0.213 nan 4.420 nan 0.000 0.219 176 P C 0.266 177.556 177.300 -0.017 0.000 1.144 176 P CA 1.176 64.264 63.100 -0.020 0.000 0.806 176 P CB 0.308 31.992 31.700 -0.027 0.000 0.771 177 E N -1.001 119.191 120.200 -0.014 0.000 2.526 177 E HA -0.084 4.266 4.350 -0.000 0.000 0.198 177 E C 0.880 177.475 176.600 -0.008 0.000 1.091 177 E CA 0.420 56.813 56.400 -0.011 0.000 0.880 177 E CB -1.087 28.606 29.700 -0.011 0.000 0.873 177 E HN 0.282 nan 8.360 nan 0.000 0.527 178 D N -0.083 120.312 120.400 -0.007 0.000 2.338 178 D HA -0.032 4.608 4.640 -0.000 0.000 0.239 178 D C 0.400 176.698 176.300 -0.002 0.000 1.095 178 D CA 0.276 54.274 54.000 -0.004 0.000 0.888 178 D CB 0.160 40.958 40.800 -0.004 0.000 0.899 178 D HN 0.304 nan 8.370 nan 0.000 0.525 179 L N 0.267 121.489 121.223 -0.003 0.000 2.715 179 L HA 0.179 4.519 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 -0.315 54.525 54.840 0.000 0.000 1.017 179 L CB -0.172 41.886 42.059 -0.002 0.000 1.269 179 L HN -0.091 nan 8.230 nan 0.000 0.452 180 A N 0.336 123.158 122.820 0.003 0.000 2.019 180 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 180 A C 2.002 179.591 177.584 0.007 0.000 1.164 180 A CA 1.911 53.951 52.037 0.004 0.000 0.644 180 A CB -0.006 18.996 19.000 0.003 0.000 0.805 180 A HN 0.591 nan 8.150 nan 0.000 0.449 181 E N -3.168 117.038 120.200 0.009 0.000 2.318 181 E HA -0.050 4.300 4.350 -0.000 0.000 0.180 181 E C 1.156 177.765 176.600 0.016 0.000 0.931 181 E CA 0.321 56.729 56.400 0.013 0.000 1.396 181 E CB -0.299 29.409 29.700 0.013 0.000 2.229 181 E HN 0.396 nan 8.360 nan 0.000 0.855 182 N N 1.293 120.001 118.700 0.014 0.000 2.106 182 N HA -0.078 4.662 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 1.718 54.777 53.050 0.015 0.000 0.848 182 N CB 0.006 38.499 38.487 0.010 0.000 1.007 182 N HN 0.235 nan 8.380 nan 0.000 0.423 183 A N 0.980 123.811 122.820 0.018 0.000 2.015 183 A HA -0.026 4.294 4.320 -0.000 0.000 0.219 183 A C 1.908 179.508 177.584 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 0.336 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 1.815 177.951 176.117 0.032 0.000 1.268 184 I CA 0.971 62.287 61.300 0.026 0.000 1.449 184 I CB -1.335 36.677 38.000 0.021 0.000 1.083 184 I HN 0.309 nan 8.210 nan 0.000 0.464 185 A N 0.108 122.949 122.820 0.035 0.000 2.708 185 A HA 0.497 4.817 4.320 -0.000 0.000 0.293 185 A C 1.315 178.931 177.584 0.052 0.000 1.303 185 A CA 0.004 52.066 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 -1.534 118.413 119.914 0.056 0.000 4.197 186 V HA 0.124 4.244 4.120 -0.000 0.000 0.176 186 V C 1.994 178.131 176.094 0.073 0.000 1.208 186 V CA 0.390 62.733 62.300 0.071 0.000 1.306 186 V CB -0.798 31.069 31.823 0.073 0.000 1.585 186 V HN 0.430 nan 8.190 nan 0.000 0.552 187 L N 0.553 121.816 121.223 0.065 0.000 2.022 187 L HA -0.005 4.335 4.340 -0.000 0.000 0.204 187 L C 2.199 179.100 176.870 0.052 0.000 1.076 187 L CA 2.001 56.879 54.840 0.063 0.000 0.749 187 L CB -0.717 41.379 42.059 0.061 0.000 0.903 187 L HN 0.416 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 -0.192 4.548 4.740 -0.000 0.000 0.186 188 N C 1.873 177.406 175.510 0.037 0.000 1.015 188 N CA 0.921 53.992 53.050 0.036 0.000 0.862 188 N CB -0.155 38.349 38.487 0.029 0.000 0.986 188 N HN 0.339 nan 8.380 nan 0.000 0.429 189 A N 1.932 124.778 122.820 0.043 0.000 1.865 189 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 189 A C 1.183 178.795 177.584 0.047 0.000 1.191 189 A CA 0.834 52.898 52.037 0.045 0.000 0.623 189 A CB -0.704 18.327 19.000 0.052 0.000 0.826 189 A HN 0.199 nan 8.150 nan 0.000 0.444 190 I N 0.437 121.039 120.570 0.053 0.000 2.725 190 I HA -0.009 4.161 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 0.857 62.189 61.300 0.052 0.000 1.450 190 I CB -0.151 37.885 38.000 0.059 0.000 1.478 190 I HN 0.628 nan 8.210 nan 0.000 0.642 191 E N 3.926 124.147 120.200 0.036 0.000 2.439 191 E HA -0.011 4.339 4.350 -0.000 0.000 0.185 191 E C 0.564 177.179 176.600 0.026 0.000 0.959 191 E CA 0.034 56.451 56.400 0.029 0.000 1.481 191 E CB 0.326 30.041 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 0.617 176.144 175.510 0.029 0.000 1.151 192 N CA 0.305 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 -0.534 119.885 120.400 0.032 0.000 2.638 193 K HA 0.509 4.829 4.320 -0.000 0.000 0.207 193 K C 0.339 176.957 176.600 0.030 0.000 1.429 193 K CA 0.435 56.742 56.287 0.034 0.000 0.957 193 K CB -0.358 32.169 32.500 0.044 0.000 1.733 193 K HN 0.034 nan 8.250 nan 0.000 0.474 194 A N 1.155 123.994 122.820 0.032 0.000 2.307 194 A HA 0.354 4.674 4.320 -0.000 0.000 0.271 194 A C -0.790 176.807 177.584 0.020 0.000 1.188 194 A CA 0.390 52.443 52.037 0.027 0.000 0.810 194 A CB 0.006 19.025 19.000 0.031 0.000 1.123 194 A HN 0.232 nan 8.150 nan 0.000 0.509 195 K N -0.232 120.177 120.400 0.016 0.000 2.562 195 K HA 0.494 4.814 4.320 -0.000 0.000 0.206 195 K C -0.946 175.660 176.600 0.009 0.000 1.033 195 K CA -0.016 56.278 56.287 0.011 0.000 1.029 195 K CB 1.122 33.627 32.500 0.008 0.000 1.393 195 K HN 0.709 nan 8.250 nan 0.000 0.539 196 V N -1.924 117.996 119.914 0.010 0.000 3.206 196 V HA 0.685 4.805 4.120 -0.000 0.000 0.305 196 V C -0.066 176.031 176.094 0.005 0.000 1.257 196 V CA -0.776 61.528 62.300 0.007 0.000 1.057 196 V CB 2.322 34.152 31.823 0.011 0.000 1.075 196 V HN 0.429 nan 8.190 nan 0.000 0.443 197 E N 0.044 120.244 120.200 0.000 0.000 2.097 197 E HA 0.208 4.558 4.350 -0.000 0.000 0.231 197 E C 0.424 177.021 176.600 -0.005 0.000 1.073 197 E CA 1.102 57.502 56.400 -0.001 0.000 1.554 197 E CB 0.649 30.348 29.700 -0.000 0.000 3.728 197 E HN 1.287 nan 8.360 nan 0.000 1.007 198 T N -1.729 112.818 114.554 -0.011 0.000 2.618 198 T HA 0.299 4.649 4.350 -0.000 0.000 0.286 198 T C -0.127 174.554 174.700 -0.032 0.000 1.027 198 T CA -0.122 61.967 62.100 -0.019 0.000 1.063 198 T CB 0.650 69.508 68.868 -0.016 0.000 1.440 198 T HN 0.399 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 0.208 175.660 175.510 -0.097 0.000 1.063 199 N CA 0.221 53.239 53.050 -0.054 0.000 0.862 199 N CB -1.489 36.973 38.487 -0.043 0.000 1.145 199 N HN 0.619 nan 8.380 nan 0.000 0.581 200 L N 1.652 122.804 121.223 -0.119 0.000 2.464 200 L HA 0.248 4.588 4.340 -0.000 0.000 0.264 200 L C 1.280 178.019 176.870 -0.219 0.000 1.199 200 L CA 0.190 54.891 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 1.291 121.592 120.500 -0.332 0.000 3.255 201 R HA -0.044 4.296 4.340 -0.000 0.000 0.268 201 R C 0.130 176.420 176.300 -0.017 0.000 1.121 201 R CA -0.244 55.770 56.100 -0.143 0.000 1.133 201 R CB 0.126 30.367 30.300 -0.098 0.000 1.038 201 R HN 0.730 nan 8.270 nan 0.000 0.523 202 N N -0.354 118.402 118.700 0.094 0.000 2.267 202 N HA 0.065 4.805 4.740 -0.000 0.000 0.226 202 N C -0.507 175.106 175.510 0.171 0.000 1.314 202 N CA 0.505 53.613 53.050 0.097 0.000 0.887 202 N CB 0.269 38.827 38.487 0.119 0.000 1.120 202 N HN 0.293 nan 8.380 nan 0.000 0.440 203 I N 0.815 121.402 120.570 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 -0.619 60.740 61.300 0.099 0.000 1.119 203 I CB 0.846 38.870 38.000 0.040 0.000 1.289 203 I HN 0.341 nan 8.210 nan 0.000 0.438 204 Y N 4.673 125.015 120.300 0.070 0.000 2.570 204 Y HA 0.756 5.306 4.550 -0.000 0.000 0.345 204 Y C -0.063 175.859 175.900 0.036 0.000 1.014 204 Y CA -0.929 57.199 58.100 0.048 0.000 1.063 204 Y CB 2.226 40.713 38.460 0.045 0.000 1.272 204 Y HN 0.308 nan 8.280 nan 0.000 0.477 205 V N -0.774 119.250 119.914 0.183 0.000 3.188 205 V HA 0.910 5.030 4.120 -0.000 0.000 0.305 205 V C -1.230 174.922 176.094 0.097 0.000 1.232 205 V CA -1.296 61.067 62.300 0.106 0.000 1.043 205 V CB 2.300 34.159 31.823 0.060 0.000 1.068 205 V HN 0.906 nan 8.190 nan 0.000 0.439 206 K N -0.302 120.136 120.400 0.063 0.000 2.670 206 K HA 0.679 4.999 4.320 -0.000 0.000 0.289 206 K C -0.491 176.131 176.600 0.038 0.000 1.045 206 K CA -0.218 56.103 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 1.049 nan 8.250 nan 0.000 0.376 207 T N -1.334 113.247 114.554 0.045 0.000 2.852 207 T HA 0.348 4.698 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 -0.453 61.667 62.100 0.034 0.000 0.933 207 T CB 0.964 69.875 68.868 0.072 0.000 1.187 207 T HN 0.519 nan 8.240 nan 0.000 0.559 211 K N -0.464 119.940 120.400 0.007 0.000 1.956 211 K HA 0.826 5.146 4.320 -0.000 0.000 0.245 211 K C -1.070 175.541 176.600 0.018 0.000 1.015 211 K CA -0.278 56.004 56.287 -0.008 0.000 0.864 211 K CB 2.115 34.583 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 -0.714 176.910 177.584 0.066 0.000 1.059 212 A CA -0.599 51.468 52.037 0.051 0.000 0.710 212 A CB 1.147 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 0.578 120.543 119.914 0.085 0.000 3.770 213 V HA 0.689 4.809 4.120 -0.000 0.000 0.288 213 V C 0.052 176.195 176.094 0.082 0.000 1.291 213 V CA -0.768 61.578 62.300 0.077 0.000 0.948 213 V CB 1.152 33.018 31.823 0.072 0.000 1.269 213 V HN 0.943 nan 8.190 nan 0.000 0.469 214 K N -1.080 119.341 120.400 0.034 0.000 2.522 214 K HA 0.777 5.097 4.320 -0.000 0.000 0.275 214 K C -1.507 175.066 176.600 -0.045 0.000 1.006 214 K CA -0.583 55.684 56.287 -0.033 0.000 0.890 214 K CB 2.401 34.856 32.500 -0.075 0.000 1.475 214 K HN 0.385 nan 8.250 nan 0.000 0.441 215 V N -0.105 119.749 119.914 -0.101 0.000 3.344 215 V HA 0.585 4.705 4.120 -0.000 0.000 0.301 215 V C -0.648 175.399 176.094 -0.079 0.000 1.286 215 V CA -0.946 61.315 62.300 -0.065 0.000 1.028 215 V CB 1.635 33.430 31.823 -0.047 0.000 1.223 215 V HN 0.656 nan 8.190 nan 0.000 0.478 216 K N -0.650 119.716 120.400 -0.056 0.000 2.522 216 K HA 0.536 4.856 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 0.573 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