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 3gj1_1_D DATA FIRST_RESID 2 DATA SEQUENCE SKGEELFTGV VPILVELDGD VNGHKFSVSG EGEGDATYGK LTLKFICTTG DATA SEQUENCE KLPVPWPTLV TTFXXXVQCF SRYPDHMKRH DFFKSAMPEG YVQERTISFK DATA SEQUENCE DDGNYKTRAE VKFEGDTLVN RIELKGIDFK EDGNILGHKL EYNYNSHNVY DATA SEQUENCE ITADKQKNGI KANFKIRHNI EDGSVQLADH YQQNTPIGDG PVLLPDNHYL DATA SEQUENCE SHQSALSKDP NEKRDHMVLL EFVTAAGI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.584 174.600 -0.027 0.000 1.055 2 S CA 0.000 58.182 58.200 -0.030 0.000 1.107 2 S CB 0.000 63.176 63.200 -0.040 0.000 0.593 3 K N 1.018 121.398 120.400 -0.034 0.000 2.026 3 K HA 0.176 4.496 4.320 -0.000 0.000 0.208 3 K C 2.350 178.931 176.600 -0.031 0.000 1.048 3 K CA 2.368 58.628 56.287 -0.044 0.000 0.929 3 K CB -1.750 30.720 32.500 -0.051 0.000 0.713 3 K HN 1.413 nan 8.250 nan 0.000 0.439 4 G N 0.929 109.725 108.800 -0.007 0.000 2.476 4 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.218 4 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.218 4 G C 1.767 176.759 174.900 0.153 0.000 1.164 4 G CA 1.182 46.318 45.100 0.060 0.000 0.768 4 G HN 0.713 nan 8.290 nan 0.000 0.560 5 E N -0.209 120.035 120.200 0.074 0.000 2.058 5 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 5 E C 2.421 179.101 176.600 0.134 0.000 0.997 5 E CA 0.957 57.413 56.400 0.094 0.000 0.801 5 E CB -0.096 29.615 29.700 0.019 0.000 0.746 5 E HN 0.421 nan 8.360 nan 0.000 0.450 6 E N 0.910 121.140 120.200 0.049 0.000 2.153 6 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 6 E C 1.988 178.568 176.600 -0.033 0.000 0.988 6 E CA 0.710 57.113 56.400 0.005 0.000 0.811 6 E CB -0.061 29.617 29.700 -0.035 0.000 0.746 6 E HN 0.312 nan 8.360 nan 0.000 0.466 7 L N -0.549 120.624 121.223 -0.084 0.000 2.265 7 L HA -0.134 4.206 4.340 -0.000 0.000 0.215 7 L C 1.522 178.147 176.870 -0.408 0.000 1.117 7 L CA 0.878 55.499 54.840 -0.365 0.000 0.782 7 L CB -0.226 41.440 42.059 -0.655 0.000 0.914 7 L HN 0.069 nan 8.230 nan 0.000 0.441 8 F N -1.852 118.122 119.950 0.040 0.000 2.661 8 F HA 0.045 4.572 4.527 -0.000 0.000 0.306 8 F C 2.252 178.109 175.800 0.095 0.000 1.094 8 F CA 0.286 58.343 58.000 0.094 0.000 1.254 8 F CB -0.267 38.746 39.000 0.021 0.000 1.040 8 F HN -0.005 nan 8.300 nan 0.000 0.562 9 T N -2.537 112.116 114.554 0.165 0.000 2.951 9 T HA 0.146 4.496 4.350 -0.000 0.000 0.268 9 T C 1.387 176.163 174.700 0.126 0.000 1.073 9 T CA 0.834 63.008 62.100 0.123 0.000 1.134 9 T CB -0.416 68.492 68.868 0.065 0.000 0.884 9 T HN 0.174 nan 8.240 nan 0.000 0.479 10 G N 0.585 109.457 108.800 0.119 0.000 2.702 10 G HA2 0.552 4.512 3.960 -0.000 0.000 0.254 10 G HA3 0.552 4.512 3.960 -0.000 0.000 0.254 10 G C -1.005 173.991 174.900 0.161 0.000 1.380 10 G CA -0.733 44.435 45.100 0.113 0.000 1.042 10 G HN 0.264 nan 8.290 nan 0.000 0.557 11 V N 0.060 120.049 119.914 0.125 0.000 2.432 11 V HA 0.406 4.526 4.120 -0.000 0.000 0.275 11 V C -0.144 176.017 176.094 0.111 0.000 1.043 11 V CA -0.419 61.953 62.300 0.119 0.000 0.925 11 V CB 1.184 33.044 31.823 0.061 0.000 0.985 11 V HN 0.369 nan 8.190 nan 0.000 0.466 12 V N 7.683 127.689 119.914 0.154 0.000 2.459 12 V HA 0.422 4.542 4.120 -0.000 0.000 0.295 12 V C -2.285 173.842 176.094 0.055 0.000 1.029 12 V CA -2.033 60.369 62.300 0.171 0.000 0.874 12 V CB 2.041 34.102 31.823 0.397 0.000 0.985 12 V HN 0.721 nan 8.190 nan 0.000 0.438 13 P HA 0.403 nan 4.420 nan 0.000 0.271 13 P C -0.810 176.462 177.300 -0.047 0.000 1.218 13 P CA 0.050 63.132 63.100 -0.030 0.000 0.780 13 P CB 0.817 32.510 31.700 -0.012 0.000 0.901 14 I N 2.302 122.808 120.570 -0.105 0.000 2.608 14 I HA 0.367 4.537 4.170 -0.000 0.000 0.295 14 I C -0.661 175.398 176.117 -0.096 0.000 1.049 14 I CA -0.967 60.274 61.300 -0.098 0.000 1.063 14 I CB 1.889 39.790 38.000 -0.165 0.000 1.248 14 I HN 0.034 nan 8.210 nan 0.000 0.424 15 L N 6.244 127.431 121.223 -0.061 0.000 2.362 15 L HA 0.674 5.014 4.340 -0.000 0.000 0.271 15 L C -0.597 176.270 176.870 -0.005 0.000 1.002 15 L CA -0.786 54.023 54.840 -0.052 0.000 0.818 15 L CB 2.148 44.185 42.059 -0.036 0.000 1.298 15 L HN 0.206 nan 8.230 nan 0.000 0.420 16 V N 2.635 122.554 119.914 0.009 0.000 2.656 16 V HA 0.654 4.774 4.120 -0.000 0.000 0.307 16 V C -0.765 175.378 176.094 0.083 0.000 1.051 16 V CA -0.739 61.618 62.300 0.095 0.000 0.893 16 V CB 2.185 34.139 31.823 0.219 0.000 0.999 16 V HN 0.647 nan 8.190 nan 0.000 0.426 17 E N 4.063 124.323 120.200 0.100 0.000 2.246 17 E HA 0.566 4.916 4.350 -0.000 0.000 0.266 17 E C -1.372 175.296 176.600 0.114 0.000 0.880 17 E CA -0.485 55.968 56.400 0.088 0.000 0.762 17 E CB 3.201 32.932 29.700 0.052 0.000 1.180 17 E HN 0.619 nan 8.360 nan 0.000 0.416 18 L N 2.463 123.761 121.223 0.125 0.000 2.385 18 L HA 0.480 4.820 4.340 -0.000 0.000 0.273 18 L C -1.232 175.618 176.870 -0.034 0.000 0.990 18 L CA -0.573 54.327 54.840 0.100 0.000 0.821 18 L CB 1.493 43.708 42.059 0.260 0.000 1.279 18 L HN 0.251 nan 8.230 nan 0.000 0.412 19 D N 3.956 124.292 120.400 -0.107 0.000 2.217 19 D HA 0.602 5.242 4.640 -0.000 0.000 0.243 19 D C -0.316 175.750 176.300 -0.391 0.000 1.054 19 D CA -0.059 53.809 54.000 -0.219 0.000 0.838 19 D CB 2.214 42.940 40.800 -0.124 0.000 1.162 19 D HN 0.726 nan 8.370 nan 0.000 0.472 20 G N 0.628 108.971 108.800 -0.763 0.000 2.524 20 G HA2 0.453 4.413 3.960 -0.000 0.000 0.310 20 G HA3 0.453 4.413 3.960 -0.000 0.000 0.310 20 G C -1.391 173.123 174.900 -0.642 0.000 1.279 20 G CA -0.492 43.934 45.100 -1.123 0.000 0.974 20 G HN 0.299 nan 8.290 nan 0.000 0.484 21 D N 1.306 121.585 120.400 -0.201 0.000 2.479 21 D HA 0.328 4.968 4.640 -0.000 0.000 0.246 21 D C -1.151 175.249 176.300 0.166 0.000 1.336 21 D CA -0.220 53.808 54.000 0.046 0.000 0.967 21 D CB 1.916 42.719 40.800 0.005 0.000 1.275 21 D HN 0.150 nan 8.370 nan 0.000 0.577 22 V N 4.466 124.548 119.914 0.280 0.000 2.334 22 V HA 0.309 4.429 4.120 -0.000 0.000 0.281 22 V C 0.101 176.352 176.094 0.261 0.000 1.016 22 V CA -0.928 61.504 62.300 0.221 0.000 0.832 22 V CB 1.063 32.917 31.823 0.053 0.000 0.999 22 V HN 0.596 nan 8.190 nan 0.000 0.439 23 N N 4.376 123.230 118.700 0.257 0.000 2.669 23 N HA -0.219 4.521 4.740 -0.000 0.000 0.266 23 N C 1.332 176.902 175.510 0.101 0.000 1.024 23 N CA 1.389 54.566 53.050 0.212 0.000 0.766 23 N CB -1.044 37.605 38.487 0.270 0.000 0.898 23 N HN 1.447 nan 8.380 nan 0.000 0.548 24 G N -1.104 107.726 108.800 0.050 0.000 2.205 24 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.269 24 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.269 24 G C -0.041 174.786 174.900 -0.122 0.000 0.977 24 G CA 0.967 46.035 45.100 -0.053 0.000 0.652 24 G HN 0.806 nan 8.290 nan 0.000 0.539 25 H N 1.048 120.156 119.070 0.063 0.000 3.089 25 H HA 0.465 5.021 4.556 -0.000 0.000 0.262 25 H C 0.616 176.048 175.328 0.173 0.000 1.160 25 H CA 0.184 56.278 56.048 0.076 0.000 1.482 25 H CB 0.522 30.297 29.762 0.021 0.000 1.511 25 H HN 0.229 nan 8.280 nan 0.000 0.483 26 K N 4.329 124.850 120.400 0.202 0.000 2.276 26 K HA 0.278 4.598 4.320 -0.000 0.000 0.285 26 K C -0.738 176.004 176.600 0.238 0.000 1.062 26 K CA -0.426 55.954 56.287 0.155 0.000 0.918 26 K CB 0.610 33.141 32.500 0.051 0.000 1.055 26 K HN 0.498 nan 8.250 nan 0.000 0.477 27 F N -1.480 118.469 119.950 -0.001 0.000 2.613 27 F HA 0.599 5.126 4.527 -0.000 0.000 0.310 27 F C -0.792 175.015 175.800 0.013 0.000 1.085 27 F CA -1.007 56.992 58.000 -0.003 0.000 0.945 27 F CB 1.593 40.571 39.000 -0.037 0.000 1.298 27 F HN 0.136 nan 8.300 nan 0.000 0.455 28 S N 1.370 117.122 115.700 0.087 0.000 2.513 28 S HA 0.809 5.279 4.470 -0.000 0.000 0.299 28 S C -1.111 173.605 174.600 0.194 0.000 1.087 28 S CA -0.748 57.474 58.200 0.037 0.000 1.012 28 S CB 2.026 65.248 63.200 0.037 0.000 1.044 28 S HN 0.599 nan 8.310 nan 0.000 0.485 29 V N 1.987 122.025 119.914 0.207 0.000 2.680 29 V HA 0.644 4.764 4.120 -0.000 0.000 0.309 29 V C -0.356 175.849 176.094 0.185 0.000 1.052 29 V CA -0.602 61.872 62.300 0.290 0.000 0.908 29 V CB 2.178 34.265 31.823 0.441 0.000 1.001 29 V HN 0.865 nan 8.190 nan 0.000 0.431 30 S N 1.756 117.554 115.700 0.163 0.000 2.500 30 S HA 0.861 5.331 4.470 -0.000 0.000 0.301 30 S C 0.116 174.740 174.600 0.040 0.000 1.092 30 S CA -0.447 57.802 58.200 0.081 0.000 1.030 30 S CB 1.856 65.083 63.200 0.045 0.000 1.031 30 S HN 1.149 nan 8.310 nan 0.000 0.483 31 G N 1.376 110.150 108.800 -0.043 0.000 2.605 31 G HA2 0.783 4.743 3.960 -0.000 0.000 0.296 31 G HA3 0.783 4.743 3.960 -0.000 0.000 0.296 31 G C -1.599 173.111 174.900 -0.315 0.000 1.304 31 G CA -0.840 44.050 45.100 -0.351 0.000 0.941 31 G HN 0.615 nan 8.290 nan 0.000 0.475 32 E N -1.164 118.781 120.200 -0.425 0.000 2.390 32 E HA 0.798 5.148 4.350 -0.000 0.000 0.280 32 E C -0.014 176.399 176.600 -0.312 0.000 0.992 32 E CA -0.285 55.946 56.400 -0.281 0.000 0.790 32 E CB 1.423 31.013 29.700 -0.184 0.000 1.248 32 E HN 1.516 nan 8.360 nan 0.000 0.447 33 G N 0.375 109.033 108.800 -0.238 0.000 2.512 33 G HA2 0.472 4.432 3.960 -0.000 0.000 0.181 33 G HA3 0.472 4.432 3.960 -0.000 0.000 0.181 33 G C -1.602 173.173 174.900 -0.208 0.000 1.173 33 G CA -0.114 44.848 45.100 -0.231 0.000 0.988 33 G HN 1.010 nan 8.290 nan 0.000 0.485 34 E N -1.161 118.893 120.200 -0.243 0.000 2.407 34 E HA 0.588 4.938 4.350 -0.000 0.000 0.279 34 E C -0.654 175.709 176.600 -0.396 0.000 1.012 34 E CA -0.759 55.487 56.400 -0.257 0.000 0.800 34 E CB 1.664 31.273 29.700 -0.152 0.000 1.276 34 E HN 1.291 nan 8.360 nan 0.000 0.452 35 G N 0.565 109.040 108.800 -0.541 0.000 2.495 35 G HA2 0.466 4.426 3.960 -0.000 0.000 0.318 35 G HA3 0.466 4.426 3.960 -0.000 0.000 0.318 35 G C -1.435 173.405 174.900 -0.099 0.000 1.257 35 G CA -0.454 44.156 45.100 -0.816 0.000 0.962 35 G HN 0.432 nan 8.290 nan 0.000 0.483 36 D N 1.537 121.987 120.400 0.084 0.000 2.400 36 D HA 0.431 5.071 4.640 -0.000 0.000 0.272 36 D C 1.225 177.738 176.300 0.355 0.000 1.220 36 D CA -0.158 53.998 54.000 0.259 0.000 0.897 36 D CB 1.139 42.059 40.800 0.200 0.000 1.134 36 D HN 0.350 nan 8.370 nan 0.000 0.507 37 A N 1.806 124.907 122.820 0.470 0.000 2.019 37 A HA -0.131 4.188 4.320 -0.000 0.000 0.219 37 A C 2.030 179.716 177.584 0.169 0.000 1.164 37 A CA 1.544 53.781 52.037 0.334 0.000 0.644 37 A CB -0.387 18.787 19.000 0.291 0.000 0.805 37 A HN 0.502 nan 8.150 nan 0.000 0.449 38 T N -1.209 113.415 114.554 0.118 0.000 2.737 38 T HA -0.206 4.144 4.350 -0.000 0.000 0.269 38 T C 1.206 175.683 174.700 -0.370 0.000 1.040 38 T CA 2.075 64.082 62.100 -0.154 0.000 1.142 38 T CB -0.410 68.300 68.868 -0.263 0.000 0.861 38 T HN 0.702 nan 8.240 nan 0.000 0.456 39 Y N -0.391 119.987 120.300 0.131 0.000 2.467 39 Y HA 0.433 4.983 4.550 -0.000 0.000 0.250 39 Y C 1.782 177.799 175.900 0.195 0.000 1.155 39 Y CA -0.290 57.902 58.100 0.153 0.000 1.249 39 Y CB 0.280 38.853 38.460 0.189 0.000 1.146 39 Y HN 0.248 nan 8.280 nan 0.000 0.524 40 G N 1.383 110.336 108.800 0.255 0.000 2.176 40 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.252 40 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.252 40 G C 0.110 175.098 174.900 0.147 0.000 1.024 40 G CA 0.276 45.489 45.100 0.187 0.000 0.755 40 G HN 0.333 nan 8.290 nan 0.000 0.507 41 K N -0.069 120.387 120.400 0.093 0.000 2.185 41 K HA 0.746 5.066 4.320 -0.000 0.000 0.269 41 K C -0.128 176.326 176.600 -0.244 0.000 0.987 41 K CA -0.838 55.300 56.287 -0.248 0.000 0.865 41 K CB 0.595 32.966 32.500 -0.215 0.000 1.090 41 K HN 0.178 nan 8.250 nan 0.000 0.450 42 L N 2.947 123.968 121.223 -0.337 0.000 2.381 42 L HA 0.478 4.818 4.340 -0.000 0.000 0.268 42 L C -0.654 176.054 176.870 -0.271 0.000 0.997 42 L CA -0.777 53.891 54.840 -0.287 0.000 0.818 42 L CB 2.427 44.371 42.059 -0.192 0.000 1.310 42 L HN 0.799 nan 8.230 nan 0.000 0.416 43 T N 1.239 115.645 114.554 -0.247 0.000 2.937 43 T HA 0.773 5.123 4.350 -0.000 0.000 0.297 43 T C -0.826 173.741 174.700 -0.222 0.000 0.991 43 T CA -0.621 61.357 62.100 -0.204 0.000 0.990 43 T CB 1.094 69.853 68.868 -0.181 0.000 0.991 43 T HN 0.338 nan 8.240 nan 0.000 0.440 44 L N 1.827 122.917 121.223 -0.222 0.000 2.424 44 L HA 0.729 5.069 4.340 -0.000 0.000 0.258 44 L C -0.638 175.950 176.870 -0.470 0.000 0.995 44 L CA -1.025 53.583 54.840 -0.385 0.000 0.821 44 L CB 2.848 44.672 42.059 -0.393 0.000 1.383 44 L HN 0.656 nan 8.230 nan 0.000 0.410 45 K N 1.468 121.457 120.400 -0.685 0.000 2.468 45 K HA 0.676 4.996 4.320 -0.000 0.000 0.252 45 K C -1.978 174.146 176.600 -0.794 0.000 0.932 45 K CA -0.457 55.511 56.287 -0.531 0.000 0.794 45 K CB 1.697 34.030 32.500 -0.279 0.000 1.241 45 K HN 0.321 nan 8.250 nan 0.000 0.428 46 F N 4.140 123.961 119.950 -0.216 0.000 2.520 46 F HA 0.503 5.030 4.527 -0.000 0.000 0.322 46 F C -0.128 175.609 175.800 -0.104 0.000 1.103 46 F CA -0.977 56.888 58.000 -0.226 0.000 0.926 46 F CB 1.435 40.219 39.000 -0.360 0.000 1.154 46 F HN 0.165 nan 8.300 nan 0.000 0.453 47 I N 2.061 122.763 120.570 0.219 0.000 2.474 47 I HA 0.186 4.356 4.170 -0.000 0.000 0.294 47 I C -0.448 175.932 176.117 0.439 0.000 1.005 47 I CA -0.804 60.676 61.300 0.300 0.000 1.113 47 I CB 1.604 39.692 38.000 0.147 0.000 1.289 47 I HN 0.611 nan 8.210 nan 0.000 0.436 48 C N 6.228 125.838 119.300 0.517 0.000 2.289 48 C HA 0.239 4.699 4.460 -0.000 0.000 0.340 48 C C 1.841 176.973 174.990 0.236 0.000 1.152 48 C CA -0.149 59.090 59.018 0.369 0.000 1.650 48 C CB -1.172 26.733 27.740 0.274 0.000 2.203 48 C HN 0.971 nan 8.230 nan 0.000 0.511 49 T N 0.752 115.421 114.554 0.193 0.000 3.118 49 T HA -0.082 4.268 4.350 -0.000 0.000 0.260 49 T C 1.282 176.048 174.700 0.110 0.000 1.139 49 T CA 1.388 63.566 62.100 0.129 0.000 1.085 49 T CB -0.348 68.579 68.868 0.099 0.000 0.934 49 T HN 0.814 nan 8.240 nan 0.000 0.518 50 T N -2.562 112.070 114.554 0.130 0.000 3.044 50 T HA 0.618 4.968 4.350 -0.000 0.000 0.250 50 T C 1.310 176.067 174.700 0.094 0.000 1.081 50 T CA 0.250 62.415 62.100 0.109 0.000 1.040 50 T CB 0.316 69.263 68.868 0.133 0.000 0.962 50 T HN 0.761 nan 8.240 nan 0.000 0.506 51 G N 1.062 109.922 108.800 0.100 0.000 2.350 51 G HA2 0.368 4.328 3.960 -0.000 0.000 0.085 51 G HA3 0.368 4.328 3.960 -0.000 0.000 0.085 51 G C -0.663 174.276 174.900 0.064 0.000 1.159 51 G CA -0.250 44.894 45.100 0.073 0.000 1.146 51 G HN 0.529 nan 8.290 nan 0.000 0.449 52 K N -0.218 120.193 120.400 0.019 0.000 2.298 52 K HA 0.739 5.059 4.320 -0.000 0.000 0.280 52 K C 0.002 176.539 176.600 -0.105 0.000 1.032 52 K CA -0.035 56.232 56.287 -0.034 0.000 0.958 52 K CB 1.041 nan 32.500 nan 0.000 0.978 52 K HN 1.401 nan 8.250 nan 0.000 0.472 53 L N 4.635 125.732 121.223 -0.210 0.000 2.367 53 L HA 0.307 4.647 4.340 -0.000 0.000 0.275 53 L C -1.251 175.372 176.870 -0.411 0.000 1.129 53 L CA -1.578 52.980 54.840 -0.469 0.000 0.839 53 L CB 1.638 43.185 42.059 -0.853 0.000 1.133 53 L HN 0.634 nan 8.230 nan 0.000 0.453 54 P HA 0.011 nan 4.420 nan 0.000 0.240 54 P C -0.236 176.744 177.300 -0.534 0.000 1.190 54 P CA 0.477 63.318 63.100 -0.432 0.000 0.781 54 P CB 0.080 31.488 31.700 -0.487 0.000 0.931 55 V N -4.706 114.797 119.914 -0.686 0.000 3.019 55 V HA 0.708 4.828 4.120 -0.000 0.000 0.317 55 V C -3.064 172.681 176.094 -0.582 0.000 1.094 55 V CA -3.333 58.536 62.300 -0.717 0.000 1.000 55 V CB 1.278 32.736 31.823 -0.610 0.000 1.060 55 V HN -0.321 nan 8.190 nan 0.000 0.443 56 P HA 0.215 nan 4.420 nan 0.000 0.271 56 P C -0.030 177.224 177.300 -0.078 0.000 1.216 56 P CA 0.111 63.108 63.100 -0.171 0.000 0.771 56 P CB 0.416 32.051 31.700 -0.109 0.000 0.864 57 W N 4.207 125.574 121.300 0.112 0.000 2.290 57 W HA -0.202 4.458 4.660 -0.000 0.000 0.318 57 W C -0.620 175.975 176.519 0.126 0.000 1.248 57 W CA 1.587 59.032 57.345 0.166 0.000 1.263 57 W CB -2.520 27.138 29.460 0.331 0.000 1.147 57 W HN 0.533 nan 8.180 nan 0.000 0.494 58 P HA -0.172 nan 4.420 nan 0.000 0.219 58 P C 1.504 179.003 177.300 0.332 0.000 1.146 58 P CA 2.633 65.953 63.100 0.367 0.000 0.808 58 P CB -0.601 31.297 31.700 0.329 0.000 0.779 59 T N -3.838 110.774 114.554 0.096 0.000 3.113 59 T HA -0.002 4.348 4.350 -0.000 0.000 0.263 59 T C 1.383 176.272 174.700 0.315 0.000 1.143 59 T CA 0.757 62.968 62.100 0.185 0.000 1.090 59 T CB -0.894 68.028 68.868 0.090 0.000 0.922 59 T HN 0.091 nan 8.240 nan 0.000 0.521 60 L N 0.135 121.404 121.223 0.077 0.000 2.693 60 L HA 0.273 4.613 4.340 -0.000 0.000 0.235 60 L C 2.313 178.916 176.870 -0.445 0.000 1.127 60 L CA -0.121 54.522 54.840 -0.329 0.000 0.914 60 L CB 0.063 41.669 42.059 -0.755 0.000 1.193 60 L HN 0.120 nan 8.230 nan 0.000 0.502 61 V N 0.624 120.522 119.914 -0.028 0.000 2.255 61 V HA -0.321 3.799 4.120 -0.000 0.000 0.247 61 V C 2.780 178.883 176.094 0.015 0.000 1.051 61 V CA 2.805 65.094 62.300 -0.020 0.000 1.018 61 V CB -0.924 30.767 31.823 -0.220 0.000 0.641 61 V HN 0.663 nan 8.190 nan 0.000 0.445 62 T N -3.191 111.437 114.554 0.123 0.000 2.867 62 T HA -0.192 4.158 4.350 -0.000 0.000 0.268 62 T C 1.750 176.554 174.700 0.172 0.000 1.057 62 T CA 1.908 64.105 62.100 0.162 0.000 1.136 62 T CB -0.638 68.399 68.868 0.283 0.000 0.874 62 T HN 0.461 nan 8.240 nan 0.000 0.466 63 T N 1.436 116.043 114.554 0.088 0.000 2.777 63 T HA 0.177 4.527 4.350 -0.000 0.000 0.266 63 T C 0.547 175.337 174.700 0.151 0.000 1.040 63 T CA 0.494 62.632 62.100 0.063 0.000 1.141 63 T CB -0.397 68.416 68.868 -0.092 0.000 0.868 63 T HN 0.261 nan 8.240 nan 0.000 0.444 69 Q N 0.383 120.178 119.800 -0.009 0.000 2.500 69 Q HA -0.077 4.263 4.340 -0.000 0.000 0.213 69 Q C 2.123 177.787 176.000 -0.560 0.000 0.974 69 Q CA 1.747 57.300 55.803 -0.417 0.000 0.918 69 Q CB -0.127 28.040 28.738 -0.953 0.000 0.980 69 Q HN 1.120 nan 8.270 nan 0.000 0.505 70 C N -1.419 117.718 119.300 -0.271 0.000 2.422 70 C HA -0.053 4.407 4.460 -0.000 0.000 0.286 70 C C 1.597 176.161 174.990 -0.710 0.000 1.412 70 C CA -0.182 58.571 59.018 -0.442 0.000 1.786 70 C CB -1.388 26.063 27.740 -0.482 0.000 1.835 70 C HN 0.277 nan 8.230 nan 0.000 0.533 71 F N 2.140 122.001 119.950 -0.149 0.000 2.773 71 F HA 0.203 4.730 4.527 -0.000 0.000 0.304 71 F C 1.528 177.295 175.800 -0.056 0.000 1.129 71 F CA -0.040 57.930 58.000 -0.051 0.000 1.378 71 F CB -0.494 38.531 39.000 0.042 0.000 1.095 71 F HN 0.041 nan 8.300 nan 0.000 0.565 72 S N 0.873 116.580 115.700 0.012 0.000 2.572 72 S HA 0.077 4.547 4.470 -0.000 0.000 0.279 72 S C 0.568 175.197 174.600 0.049 0.000 1.341 72 S CA -0.639 57.547 58.200 -0.023 0.000 1.043 72 S CB 0.585 63.732 63.200 -0.089 0.000 0.887 72 S HN 0.255 nan 8.310 nan 0.000 0.516 73 R N 2.082 122.576 120.500 -0.009 0.000 2.291 73 R HA 0.106 4.446 4.340 -0.000 0.000 0.333 73 R C -1.460 174.780 176.300 -0.099 0.000 1.082 73 R CA -0.049 56.045 56.100 -0.010 0.000 0.948 73 R CB -0.077 30.209 30.300 -0.024 0.000 1.009 73 R HN 0.576 nan 8.270 nan 0.000 0.460 74 Y N 6.423 126.663 120.300 -0.100 0.000 2.425 74 Y HA 0.253 4.803 4.550 -0.000 0.000 0.347 74 Y C -1.671 174.132 175.900 -0.163 0.000 0.976 74 Y CA -2.252 55.766 58.100 -0.136 0.000 1.190 74 Y CB 1.076 39.465 38.460 -0.118 0.000 1.136 74 Y HN 0.582 nan 8.280 nan 0.000 0.517 75 P HA -0.104 nan 4.420 nan 0.000 0.266 75 P C 0.508 177.709 177.300 -0.165 0.000 1.186 75 P CA 0.363 63.356 63.100 -0.178 0.000 0.767 75 P CB 0.857 32.367 31.700 -0.317 0.000 0.820 76 D N 1.390 121.756 120.400 -0.057 0.000 2.182 76 D HA -0.248 4.392 4.640 -0.000 0.000 0.201 76 D C 1.577 177.875 176.300 -0.003 0.000 0.986 76 D CA 1.312 55.301 54.000 -0.017 0.000 0.847 76 D CB -0.294 40.513 40.800 0.012 0.000 0.942 76 D HN 0.581 nan 8.370 nan 0.000 0.467 77 H N -0.525 118.556 119.070 0.018 0.000 2.518 77 H HA -0.064 4.492 4.556 -0.000 0.000 0.289 77 H C 0.997 176.363 175.328 0.062 0.000 1.051 77 H CA 0.784 56.848 56.048 0.027 0.000 1.280 77 H CB -0.332 29.441 29.762 0.018 0.000 1.380 77 H HN 0.311 nan 8.280 nan 0.000 0.566 78 M N 0.606 120.055 119.600 -0.251 0.000 2.484 78 M HA 0.182 4.662 4.480 -0.000 0.000 0.307 78 M C 2.183 178.506 176.300 0.037 0.000 1.149 78 M CA 0.329 55.621 55.300 -0.013 0.000 0.972 78 M CB 1.033 33.568 32.600 -0.109 0.000 1.400 78 M HN 0.287 nan 8.290 nan 0.000 0.508 79 K N 0.882 121.257 120.400 -0.041 0.000 2.113 79 K HA -0.126 4.194 4.320 -0.000 0.000 0.208 79 K C 2.144 178.630 176.600 -0.190 0.000 1.047 79 K CA 2.202 58.432 56.287 -0.094 0.000 0.928 79 K CB -1.469 30.986 32.500 -0.075 0.000 0.716 79 K HN 0.607 nan 8.250 nan 0.000 0.446 80 R N 1.150 121.494 120.500 -0.261 0.000 2.316 80 R HA -0.044 4.296 4.340 -0.000 0.000 0.202 80 R C 1.660 177.660 176.300 -0.499 0.000 1.029 80 R CA 1.277 57.150 56.100 -0.379 0.000 1.018 80 R CB -1.038 29.008 30.300 -0.424 0.000 0.888 80 R HN 0.880 nan 8.270 nan 0.000 0.471 81 H N -0.809 118.155 119.070 -0.177 0.000 2.520 81 H HA 0.130 4.686 4.556 -0.000 0.000 0.284 81 H C -0.562 174.536 175.328 -0.384 0.000 1.037 81 H CA -0.427 55.489 56.048 -0.221 0.000 1.168 81 H CB 0.586 30.183 29.762 -0.276 0.000 1.497 81 H HN 0.351 nan 8.280 nan 0.000 0.547 82 D N 0.898 120.998 120.400 -0.500 0.000 2.524 82 D HA -0.042 4.597 4.640 -0.000 0.000 0.222 82 D C 0.987 177.031 176.300 -0.426 0.000 1.142 82 D CA -0.573 52.908 54.000 -0.864 0.000 0.973 82 D CB -0.343 39.856 40.800 -1.002 0.000 1.025 82 D HN 0.065 nan 8.370 nan 0.000 0.519 83 F N 2.990 122.654 119.950 -0.477 0.000 2.126 83 F HA -0.173 4.354 4.527 -0.000 0.000 0.299 83 F C 1.166 176.748 175.800 -0.363 0.000 1.096 83 F CA 1.465 59.200 58.000 -0.443 0.000 1.255 83 F CB -0.230 38.406 39.000 -0.607 0.000 0.997 83 F HN 0.198 nan 8.300 nan 0.000 0.479 84 F N 1.051 120.809 119.950 -0.320 0.000 2.102 84 F HA -0.145 4.382 4.527 -0.000 0.000 0.298 84 F C 2.384 178.021 175.800 -0.271 0.000 1.105 84 F CA 1.788 59.588 58.000 -0.333 0.000 1.239 84 F CB -1.009 37.916 39.000 -0.126 0.000 0.991 84 F HN -0.142 nan 8.300 nan 0.000 0.474 85 K N 0.203 120.501 120.400 -0.170 0.000 2.148 85 K HA -0.107 4.213 4.320 -0.000 0.000 0.204 85 K C 2.255 178.791 176.600 -0.106 0.000 1.050 85 K CA 1.439 57.606 56.287 -0.200 0.000 0.942 85 K CB -0.456 31.861 32.500 -0.305 0.000 0.724 85 K HN 0.326 nan 8.250 nan 0.000 0.446 86 S N 1.000 116.559 115.700 -0.234 0.000 2.419 86 S HA -0.084 4.386 4.470 -0.000 0.000 0.233 86 S C 2.099 176.578 174.600 -0.202 0.000 1.016 86 S CA 0.939 59.016 58.200 -0.205 0.000 0.974 86 S CB -0.131 62.933 63.200 -0.226 0.000 0.786 86 S HN 0.273 nan 8.310 nan 0.000 0.492 87 A N 1.003 123.639 122.820 -0.306 0.000 2.208 87 A HA 0.393 4.713 4.320 -0.000 0.000 0.209 87 A C 0.994 178.584 177.584 0.009 0.000 1.161 87 A CA 0.191 52.115 52.037 -0.188 0.000 0.782 87 A CB -0.338 18.499 19.000 -0.272 0.000 0.816 87 A HN 0.492 nan 8.150 nan 0.000 0.477 88 M N 0.063 119.708 119.600 0.075 0.000 2.274 88 M HA 0.234 4.713 4.480 -0.000 0.000 0.344 88 M C -1.740 174.606 176.300 0.077 0.000 1.161 88 M CA -2.483 52.926 55.300 0.182 0.000 1.126 88 M CB 0.377 33.234 32.600 0.428 0.000 1.522 88 M HN -0.030 nan 8.290 nan 0.000 0.461 89 P HA 0.046 nan 4.420 nan 0.000 0.239 89 P C 0.603 178.001 177.300 0.163 0.000 1.188 89 P CA 0.843 64.028 63.100 0.143 0.000 0.794 89 P CB 0.304 31.980 31.700 -0.039 0.000 0.937 90 E N 0.225 120.478 120.200 0.087 0.000 2.204 90 E HA 0.086 4.436 4.350 -0.000 0.000 0.195 90 E C 1.142 177.784 176.600 0.070 0.000 0.990 90 E CA 0.836 57.279 56.400 0.071 0.000 0.821 90 E CB -0.340 29.392 29.700 0.052 0.000 0.750 90 E HN 0.267 nan 8.360 nan 0.000 0.477 91 G N -0.103 108.741 108.800 0.073 0.000 2.582 91 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.222 91 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.222 91 G C -1.092 173.868 174.900 0.099 0.000 1.311 91 G CA -0.419 44.686 45.100 0.009 0.000 0.915 91 G HN 0.228 nan 8.290 nan 0.000 0.528 92 Y N -2.812 117.562 120.300 0.123 0.000 2.581 92 Y HA 0.777 5.327 4.550 -0.000 0.000 0.345 92 Y C 0.006 176.015 175.900 0.183 0.000 1.036 92 Y CA -1.620 56.592 58.100 0.186 0.000 1.042 92 Y CB 1.172 39.809 38.460 0.296 0.000 1.289 92 Y HN 0.683 nan 8.280 nan 0.000 0.471 93 V N 2.656 122.810 119.914 0.401 0.000 2.498 93 V HA 0.304 4.424 4.120 -0.000 0.000 0.279 93 V C -0.381 175.962 176.094 0.415 0.000 1.048 93 V CA -0.424 62.061 62.300 0.308 0.000 0.967 93 V CB 1.172 33.120 31.823 0.208 0.000 0.988 93 V HN 0.852 nan 8.190 nan 0.000 0.473 94 Q N 3.601 123.625 119.800 0.372 0.000 2.333 94 Q HA 0.493 4.833 4.340 -0.000 0.000 0.268 94 Q C -0.902 175.241 176.000 0.238 0.000 1.007 94 Q CA -0.476 55.541 55.803 0.355 0.000 0.810 94 Q CB 1.647 30.651 28.738 0.443 0.000 1.264 94 Q HN 0.801 nan 8.270 nan 0.000 0.452 95 E N 3.138 123.456 120.200 0.196 0.000 2.199 95 E HA 0.545 4.895 4.350 -0.000 0.000 0.269 95 E C -1.047 175.645 176.600 0.153 0.000 0.899 95 E CA -0.748 55.744 56.400 0.153 0.000 0.772 95 E CB 1.878 31.651 29.700 0.121 0.000 1.155 95 E HN 0.445 nan 8.360 nan 0.000 0.408 96 R N 0.589 121.171 120.500 0.137 0.000 2.771 96 R HA 0.464 4.804 4.340 -0.000 0.000 0.274 96 R C -1.007 175.345 176.300 0.087 0.000 0.987 96 R CA -0.823 55.351 56.100 0.123 0.000 0.908 96 R CB 2.239 32.620 30.300 0.135 0.000 1.213 96 R HN 0.605 nan 8.270 nan 0.000 0.468 97 T N -0.768 113.821 114.554 0.059 0.000 2.807 97 T HA 0.663 5.012 4.350 -0.000 0.000 0.279 97 T C -0.036 174.611 174.700 -0.088 0.000 0.993 97 T CA -0.680 61.431 62.100 0.019 0.000 0.970 97 T CB 0.906 69.778 68.868 0.007 0.000 0.950 97 T HN 0.369 nan 8.240 nan 0.000 0.441 98 I N 2.449 122.927 120.570 -0.153 0.000 2.418 98 I HA 0.401 4.571 4.170 -0.000 0.000 0.287 98 I C -0.182 175.674 176.117 -0.434 0.000 1.008 98 I CA -0.728 60.288 61.300 -0.475 0.000 1.104 98 I CB 2.212 39.816 38.000 -0.660 0.000 1.264 98 I HN 0.638 nan 8.210 nan 0.000 0.438 99 S N 6.170 121.590 115.700 -0.468 0.000 2.594 99 S HA 0.514 4.984 4.470 -0.000 0.000 0.322 99 S C -0.511 173.877 174.600 -0.352 0.000 1.085 99 S CA -0.488 57.537 58.200 -0.293 0.000 1.116 99 S CB 0.287 63.387 63.200 -0.167 0.000 0.979 99 S HN 0.254 nan 8.310 nan 0.000 0.465 100 F N 2.577 122.417 119.950 -0.183 0.000 2.445 100 F HA 0.363 4.890 4.527 -0.000 0.000 0.359 100 F C 1.207 176.944 175.800 -0.105 0.000 1.101 100 F CA -0.627 57.305 58.000 -0.113 0.000 1.177 100 F CB 0.263 39.217 39.000 -0.077 0.000 1.110 100 F HN 0.492 nan 8.300 nan 0.000 0.522 101 K N 2.274 122.711 120.400 0.061 0.000 2.491 101 K HA 0.040 4.360 4.320 -0.000 0.000 0.279 101 K C 0.486 177.104 176.600 0.029 0.000 1.026 101 K CA 0.266 56.566 56.287 0.021 0.000 1.070 101 K CB -0.669 31.842 32.500 0.018 0.000 0.887 101 K HN 0.798 nan 8.250 nan 0.000 0.481 102 D N 0.153 120.549 120.400 -0.007 0.000 3.041 102 D HA -0.134 4.506 4.640 -0.000 0.000 0.220 102 D C -0.127 176.155 176.300 -0.029 0.000 1.157 102 D CA 1.875 55.865 54.000 -0.016 0.000 0.876 102 D CB -0.610 40.189 40.800 -0.002 0.000 1.107 102 D HN 0.879 nan 8.370 nan 0.000 0.422 103 D N -2.101 118.265 120.400 -0.056 0.000 3.057 103 D HA 0.521 5.161 4.640 -0.000 0.000 0.328 103 D C 0.714 176.812 176.300 -0.337 0.000 1.317 103 D CA 0.264 54.188 54.000 -0.128 0.000 0.973 103 D CB 0.499 41.283 40.800 -0.028 0.000 1.424 103 D HN 0.001 nan 8.370 nan 0.000 0.569 104 G N -0.706 107.582 108.800 -0.854 0.000 2.570 104 G HA2 0.447 4.407 3.960 -0.000 0.000 0.276 104 G HA3 0.447 4.407 3.960 -0.000 0.000 0.276 104 G C -0.343 173.946 174.900 -1.017 0.000 1.346 104 G CA -0.077 44.083 45.100 -1.566 0.000 1.034 104 G HN 0.691 nan 8.290 nan 0.000 0.512 105 N N -3.108 115.155 118.700 -0.728 0.000 2.416 105 N HA 0.506 5.246 4.740 -0.000 0.000 0.276 105 N C -1.835 173.883 175.510 0.347 0.000 1.261 105 N CA -0.863 52.160 53.050 -0.044 0.000 0.790 105 N CB 1.498 39.948 38.487 -0.062 0.000 1.554 105 N HN 0.359 nan 8.380 nan 0.000 0.481 106 Y N -0.728 119.795 120.300 0.372 0.000 2.420 106 Y HA 0.641 5.191 4.550 -0.000 0.000 0.334 106 Y C -0.018 175.953 175.900 0.119 0.000 1.094 106 Y CA -1.075 57.187 58.100 0.269 0.000 1.126 106 Y CB 1.740 40.358 38.460 0.263 0.000 1.217 106 Y HN 0.388 nan 8.280 nan 0.000 0.462 107 K N 0.744 121.308 120.400 0.273 0.000 2.324 107 K HA 0.807 5.127 4.320 -0.000 0.000 0.253 107 K C -0.589 176.082 176.600 0.120 0.000 0.932 107 K CA -0.904 55.475 56.287 0.153 0.000 0.799 107 K CB 1.751 34.314 32.500 0.105 0.000 1.154 107 K HN 0.862 nan 8.250 nan 0.000 0.425 108 T N -0.557 114.060 114.554 0.106 0.000 2.900 108 T HA 0.655 5.005 4.350 -0.000 0.000 0.295 108 T C -0.600 174.156 174.700 0.094 0.000 1.044 108 T CA -1.016 61.135 62.100 0.084 0.000 0.995 108 T CB 1.779 70.702 68.868 0.091 0.000 1.072 108 T HN 0.507 nan 8.240 nan 0.000 0.473 109 R N 0.973 121.523 120.500 0.084 0.000 2.538 109 R HA 0.722 5.062 4.340 -0.000 0.000 0.292 109 R C -1.666 174.694 176.300 0.100 0.000 1.008 109 R CA -0.630 55.529 56.100 0.098 0.000 0.896 109 R CB 1.731 32.078 30.300 0.078 0.000 1.187 109 R HN 1.049 nan 8.270 nan 0.000 0.440 110 A N 3.483 126.381 122.820 0.130 0.000 2.454 110 A HA 0.533 4.853 4.320 -0.000 0.000 0.302 110 A C -1.248 176.410 177.584 0.123 0.000 1.079 110 A CA -0.768 51.345 52.037 0.127 0.000 0.731 110 A CB 1.782 20.881 19.000 0.165 0.000 1.299 110 A HN 0.752 nan 8.150 nan 0.000 0.413 111 E N 0.722 120.969 120.200 0.080 0.000 2.158 111 E HA 0.507 4.856 4.350 -0.000 0.000 0.271 111 E C -1.317 175.264 176.600 -0.031 0.000 0.911 111 E CA -0.690 55.736 56.400 0.042 0.000 0.767 111 E CB 2.209 31.931 29.700 0.036 0.000 1.120 111 E HN 0.338 nan 8.360 nan 0.000 0.405 112 V N 4.209 124.015 119.914 -0.180 0.000 2.384 112 V HA 0.425 4.545 4.120 -0.000 0.000 0.287 112 V C -0.210 175.678 176.094 -0.342 0.000 1.020 112 V CA -0.551 61.553 62.300 -0.327 0.000 0.850 112 V CB 0.872 32.321 31.823 -0.624 0.000 0.987 112 V HN 0.694 nan 8.190 nan 0.000 0.436 113 K N 3.292 123.569 120.400 -0.204 0.000 2.597 113 K HA 0.565 4.885 4.320 -0.000 0.000 0.282 113 K C -1.513 175.009 176.600 -0.130 0.000 0.975 113 K CA -0.927 55.297 56.287 -0.104 0.000 0.867 113 K CB 1.293 33.782 32.500 -0.019 0.000 1.465 113 K HN 0.190 nan 8.250 nan 0.000 0.417 114 F N 1.785 121.718 119.950 -0.029 0.000 2.495 114 F HA 0.174 4.701 4.527 -0.000 0.000 0.365 114 F C 0.234 176.022 175.800 -0.020 0.000 1.090 114 F CA 0.414 58.395 58.000 -0.031 0.000 1.235 114 F CB 0.965 39.929 39.000 -0.059 0.000 1.119 114 F HN 0.373 nan 8.300 nan 0.000 0.562 115 E N 2.686 122.961 120.200 0.125 0.000 2.141 115 E HA 0.425 4.775 4.350 -0.000 0.000 0.259 115 E C 0.670 177.336 176.600 0.109 0.000 0.883 115 E CA -0.268 56.185 56.400 0.089 0.000 0.744 115 E CB 1.337 31.060 29.700 0.038 0.000 1.150 115 E HN 0.848 nan 8.360 nan 0.000 0.420 116 G N 4.594 113.456 108.800 0.103 0.000 2.611 116 G HA2 -0.411 3.549 3.960 -0.000 0.000 0.301 116 G HA3 -0.411 3.549 3.960 -0.000 0.000 0.301 116 G C 0.572 175.558 174.900 0.144 0.000 1.233 116 G CA 0.680 45.829 45.100 0.082 0.000 0.993 116 G HN 0.739 nan 8.290 nan 0.000 0.553 117 D N 0.339 120.809 120.400 0.116 0.000 2.328 117 D HA 0.270 4.910 4.640 -0.000 0.000 0.226 117 D C 0.957 177.409 176.300 0.254 0.000 1.066 117 D CA 1.194 55.287 54.000 0.154 0.000 0.861 117 D CB -0.122 40.717 40.800 0.065 0.000 0.912 117 D HN 0.464 nan 8.370 nan 0.000 0.521 118 T N 1.273 115.943 114.554 0.193 0.000 2.823 118 T HA 0.312 4.662 4.350 -0.000 0.000 0.279 118 T C -0.537 174.064 174.700 -0.166 0.000 0.998 118 T CA -0.876 61.249 62.100 0.041 0.000 0.994 118 T CB 1.952 70.825 68.868 0.008 0.000 0.960 118 T HN 0.043 nan 8.240 nan 0.000 0.448 119 L N 5.010 126.030 121.223 -0.340 0.000 2.265 119 L HA 0.595 4.935 4.340 -0.000 0.000 0.288 119 L C -1.057 175.693 176.870 -0.199 0.000 1.058 119 L CA -0.266 54.228 54.840 -0.576 0.000 0.809 119 L CB 0.477 42.290 42.059 -0.409 0.000 1.179 119 L HN 0.400 nan 8.230 nan 0.000 0.429 120 V N 5.286 125.098 119.914 -0.170 0.000 2.555 120 V HA 0.404 4.524 4.120 -0.000 0.000 0.302 120 V C -0.174 175.900 176.094 -0.034 0.000 1.038 120 V CA -0.861 61.401 62.300 -0.064 0.000 0.887 120 V CB 1.971 33.768 31.823 -0.042 0.000 0.991 120 V HN 0.806 nan 8.190 nan 0.000 0.434 121 N N 4.191 122.907 118.700 0.025 0.000 2.564 121 N HA 0.384 5.124 4.740 -0.000 0.000 0.248 121 N C -0.612 174.951 175.510 0.087 0.000 0.986 121 N CA -0.505 52.584 53.050 0.066 0.000 0.921 121 N CB 0.834 39.402 38.487 0.134 0.000 1.136 121 N HN 0.607 nan 8.380 nan 0.000 0.509 122 R N 3.216 123.756 120.500 0.066 0.000 2.338 122 R HA 0.580 4.920 4.340 -0.000 0.000 0.317 122 R C -0.399 175.950 176.300 0.081 0.000 0.968 122 R CA -0.582 55.559 56.100 0.068 0.000 0.849 122 R CB 1.358 31.684 30.300 0.043 0.000 1.128 122 R HN 0.484 nan 8.270 nan 0.000 0.448 123 I N 0.146 120.767 120.570 0.086 0.000 2.608 123 I HA 0.206 4.376 4.170 -0.000 0.000 0.295 123 I C -0.330 175.807 176.117 0.033 0.000 1.049 123 I CA -0.792 60.558 61.300 0.084 0.000 1.063 123 I CB 2.476 40.553 38.000 0.128 0.000 1.248 123 I HN 0.358 nan 8.210 nan 0.000 0.424 124 E N 6.031 126.243 120.200 0.020 0.000 2.187 124 E HA 0.658 5.008 4.350 -0.000 0.000 0.268 124 E C -1.633 174.947 176.600 -0.033 0.000 0.896 124 E CA -0.661 55.726 56.400 -0.021 0.000 0.766 124 E CB 2.125 31.822 29.700 -0.006 0.000 1.142 124 E HN 0.565 nan 8.360 nan 0.000 0.408 125 L N 2.521 123.684 121.223 -0.099 0.000 2.386 125 L HA 0.889 5.229 4.340 -0.000 0.000 0.271 125 L C -0.571 176.249 176.870 -0.083 0.000 0.993 125 L CA -0.275 54.501 54.840 -0.106 0.000 0.819 125 L CB 1.542 43.477 42.059 -0.207 0.000 1.294 125 L HN 0.671 nan 8.230 nan 0.000 0.414 126 K N 3.182 123.587 120.400 0.008 0.000 2.507 126 K HA 0.784 5.104 4.320 -0.000 0.000 0.252 126 K C -0.524 176.190 176.600 0.191 0.000 0.943 126 K CA -0.018 56.310 56.287 0.070 0.000 0.808 126 K CB 1.708 34.245 32.500 0.062 0.000 1.142 126 K HN 0.875 nan 8.250 nan 0.000 0.426 127 G N 1.617 110.577 108.800 0.266 0.000 2.461 127 G HA2 0.772 4.732 3.960 -0.000 0.000 0.323 127 G HA3 0.772 4.732 3.960 -0.000 0.000 0.323 127 G C -0.214 174.954 174.900 0.448 0.000 1.229 127 G CA -0.584 44.846 45.100 0.550 0.000 0.941 127 G HN 1.283 nan 8.290 nan 0.000 0.477 128 I N -1.542 119.278 120.570 0.417 0.000 3.095 128 I HA 0.646 4.816 4.170 -0.000 0.000 0.310 128 I C -0.709 175.415 176.117 0.011 0.000 1.196 128 I CA -1.051 60.373 61.300 0.208 0.000 0.985 128 I CB 2.693 40.751 38.000 0.097 0.000 1.250 128 I HN 0.448 nan 8.210 nan 0.000 0.446 129 D N 1.195 121.602 120.400 0.011 0.000 2.870 129 D HA -0.195 4.445 4.640 -0.000 0.000 0.228 129 D C -0.704 175.467 176.300 -0.216 0.000 1.147 129 D CA 1.142 55.081 54.000 -0.103 0.000 0.757 129 D CB -1.391 39.318 40.800 -0.152 0.000 1.091 129 D HN 0.437 nan 8.370 nan 0.000 0.429 130 F N 0.688 120.626 119.950 -0.021 0.000 2.375 130 F HA 0.238 4.765 4.527 -0.000 0.000 0.333 130 F C 1.627 177.394 175.800 -0.055 0.000 1.104 130 F CA -0.339 57.621 58.000 -0.068 0.000 1.149 130 F CB 0.757 39.690 39.000 -0.111 0.000 1.190 130 F HN -0.405 nan 8.300 nan 0.000 0.533 131 K N 1.997 122.465 120.400 0.113 0.000 2.315 131 K HA 0.181 4.501 4.320 -0.000 0.000 0.291 131 K C 1.102 177.727 176.600 0.041 0.000 1.074 131 K CA 0.340 56.657 56.287 0.051 0.000 0.936 131 K CB 0.727 33.238 32.500 0.018 0.000 1.049 131 K HN 0.841 nan 8.250 nan 0.000 0.471 132 E N 2.636 122.860 120.200 0.039 0.000 2.339 132 E HA -0.229 4.120 4.350 -0.000 0.000 0.201 132 E C 1.180 177.773 176.600 -0.012 0.000 1.015 132 E CA 2.191 58.602 56.400 0.018 0.000 0.841 132 E CB -0.865 28.860 29.700 0.042 0.000 0.754 132 E HN 0.834 nan 8.360 nan 0.000 0.508 133 D N -1.141 119.256 120.400 -0.007 0.000 2.620 133 D HA 0.496 5.136 4.640 -0.000 0.000 0.260 133 D C 0.835 177.126 176.300 -0.015 0.000 1.367 133 D CA 0.468 54.460 54.000 -0.012 0.000 0.805 133 D CB 0.114 nan 40.800 nan 0.000 1.096 133 D HN 0.651 nan 8.370 nan 0.000 0.488 134 G N -0.249 108.540 108.800 -0.018 0.000 2.525 134 G HA2 0.297 4.257 3.960 -0.000 0.000 0.287 134 G HA3 0.297 4.257 3.960 -0.000 0.000 0.287 134 G C 0.878 175.745 174.900 -0.055 0.000 1.350 134 G CA -0.028 45.059 45.100 -0.020 0.000 1.039 134 G HN 0.143 nan 8.290 nan 0.000 0.513 135 N N -0.887 117.781 118.700 -0.052 0.000 2.205 135 N HA -0.107 4.633 4.740 -0.000 0.000 0.186 135 N C 1.991 177.391 175.510 -0.184 0.000 1.015 135 N CA 0.799 53.802 53.050 -0.079 0.000 0.862 135 N CB -0.159 38.308 38.487 -0.035 0.000 0.986 135 N HN 0.337 nan 8.380 nan 0.000 0.429 136 I N 0.595 121.007 120.570 -0.263 0.000 2.315 136 I HA -0.061 4.109 4.170 -0.000 0.000 0.233 136 I C 2.128 177.908 176.117 -0.561 0.000 1.067 136 I CA 0.626 61.636 61.300 -0.483 0.000 1.376 136 I CB -0.651 36.941 38.000 -0.680 0.000 1.143 136 I HN -0.022 nan 8.210 nan 0.000 0.421 137 L N 0.235 121.200 121.223 -0.430 0.000 2.265 137 L HA -0.088 4.252 4.340 -0.000 0.000 0.215 137 L C 2.104 178.830 176.870 -0.241 0.000 1.117 137 L CA 1.196 55.807 54.840 -0.382 0.000 0.782 137 L CB -0.932 40.978 42.059 -0.248 0.000 0.914 137 L HN 0.431 nan 8.230 nan 0.000 0.441 138 G N -2.977 105.725 108.800 -0.164 0.000 3.042 138 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.212 138 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.212 138 G C 0.331 175.264 174.900 0.055 0.000 1.166 138 G CA -0.266 44.815 45.100 -0.031 0.000 0.767 138 G HN 0.563 nan 8.290 nan 0.000 0.546 139 H N -1.288 117.709 119.070 -0.120 0.000 2.748 139 H HA -0.182 4.374 4.556 -0.000 0.000 0.322 139 H C 1.522 176.821 175.328 -0.047 0.000 1.208 139 H CA 0.976 56.968 56.048 -0.095 0.000 1.151 139 H CB -1.657 28.050 29.762 -0.092 0.000 1.505 139 H HN 0.586 nan 8.280 nan 0.000 0.429 140 K N 0.860 121.270 120.400 0.017 0.000 2.358 140 K HA 0.326 4.646 4.320 -0.000 0.000 0.197 140 K C 1.024 177.646 176.600 0.038 0.000 1.025 140 K CA 0.175 56.480 56.287 0.030 0.000 1.104 140 K CB 0.734 33.242 32.500 0.013 0.000 0.855 140 K HN 0.309 nan 8.250 nan 0.000 0.531 141 L N 2.433 123.673 121.223 0.029 0.000 2.380 141 L HA 0.193 4.533 4.340 -0.000 0.000 0.273 141 L C 0.279 177.217 176.870 0.112 0.000 1.138 141 L CA -0.553 54.317 54.840 0.051 0.000 0.832 141 L CB 1.179 43.230 42.059 -0.013 0.000 1.124 141 L HN 0.445 nan 8.230 nan 0.000 0.454 142 E N 1.497 121.770 120.200 0.121 0.000 2.408 142 E HA -0.052 4.298 4.350 -0.000 0.000 0.259 142 E C -0.963 175.770 176.600 0.221 0.000 1.110 142 E CA -0.191 56.302 56.400 0.155 0.000 0.929 142 E CB 0.644 30.418 29.700 0.123 0.000 0.971 142 E HN 0.341 nan 8.360 nan 0.000 0.438 143 Y N 4.135 124.502 120.300 0.112 0.000 2.724 143 Y HA 0.112 4.662 4.550 -0.000 0.000 0.332 143 Y C -0.726 175.260 175.900 0.144 0.000 1.276 143 Y CA -0.289 57.893 58.100 0.136 0.000 1.597 143 Y CB -0.732 37.793 38.460 0.108 0.000 1.584 143 Y HN 0.522 nan 8.280 nan 0.000 0.478 144 N N 1.485 120.165 118.700 -0.033 0.000 3.355 144 N HA 0.297 5.037 4.740 -0.000 0.000 0.238 144 N C -2.433 173.169 175.510 0.153 0.000 1.466 144 N CA -0.956 52.105 53.050 0.017 0.000 0.882 144 N CB 1.062 39.590 38.487 0.068 0.000 1.406 144 N HN 0.164 nan 8.380 nan 0.000 0.500 145 Y N -0.838 119.483 120.300 0.036 0.000 2.609 145 Y HA 0.559 5.109 4.550 -0.000 0.000 0.336 145 Y C -1.205 174.746 175.900 0.084 0.000 1.129 145 Y CA -0.595 57.564 58.100 0.099 0.000 1.040 145 Y CB 1.957 40.472 38.460 0.092 0.000 1.310 145 Y HN 0.676 nan 8.280 nan 0.000 0.460 146 N N 0.224 118.933 118.700 0.016 0.000 2.545 146 N HA 0.409 5.149 4.740 -0.000 0.000 0.289 146 N C -1.338 174.111 175.510 -0.101 0.000 1.279 146 N CA -0.708 52.312 53.050 -0.050 0.000 0.824 146 N CB 1.735 40.102 38.487 -0.200 0.000 1.395 146 N HN 0.542 nan 8.380 nan 0.000 0.526 147 S N -0.462 115.092 115.700 -0.243 0.000 2.580 147 S HA 0.446 4.916 4.470 -0.000 0.000 0.274 147 S C -0.710 173.534 174.600 -0.594 0.000 1.329 147 S CA -0.160 57.922 58.200 -0.196 0.000 1.036 147 S CB 0.253 63.403 63.200 -0.084 0.000 0.919 147 S HN 0.568 nan 8.310 nan 0.000 0.515 148 H N 0.301 119.417 119.070 0.077 0.000 2.996 148 H HA 0.455 5.010 4.556 -0.000 0.000 0.368 148 H C -1.072 174.264 175.328 0.013 0.000 1.185 148 H CA -0.740 55.321 56.048 0.022 0.000 1.160 148 H CB 1.369 31.126 29.762 -0.009 0.000 1.820 148 H HN 0.772 nan 8.280 nan 0.000 0.547 149 N N 0.728 119.486 118.700 0.097 0.000 2.430 149 N HA 0.484 5.223 4.740 -0.000 0.000 0.292 149 N C -1.266 174.216 175.510 -0.045 0.000 1.051 149 N CA -0.697 52.361 53.050 0.014 0.000 0.917 149 N CB 2.238 40.612 38.487 -0.188 0.000 1.164 149 N HN 0.106 nan 8.380 nan 0.000 0.484 150 V N 3.131 122.967 119.914 -0.130 0.000 2.304 150 V HA 0.202 4.322 4.120 -0.000 0.000 0.278 150 V C -0.892 175.123 176.094 -0.132 0.000 1.018 150 V CA -0.684 61.451 62.300 -0.274 0.000 0.814 150 V CB -0.484 30.994 31.823 -0.574 0.000 1.021 150 V HN 0.635 nan 8.190 nan 0.000 0.440 151 Y N 4.767 125.061 120.300 -0.011 0.000 2.402 151 Y HA 0.360 4.910 4.550 -0.000 0.000 0.333 151 Y C 0.561 176.427 175.900 -0.056 0.000 1.076 151 Y CA -0.160 57.935 58.100 -0.007 0.000 1.299 151 Y CB 0.689 39.147 38.460 -0.004 0.000 1.197 151 Y HN 0.385 nan 8.280 nan 0.000 0.517 152 I N 3.813 124.323 120.570 -0.101 0.000 2.412 152 I HA 0.327 4.497 4.170 -0.000 0.000 0.296 152 I C 0.140 176.214 176.117 -0.071 0.000 0.987 152 I CA -0.487 60.729 61.300 -0.140 0.000 1.180 152 I CB 1.537 39.322 38.000 -0.359 0.000 1.340 152 I HN 0.581 nan 8.210 nan 0.000 0.455 153 T N 1.741 116.285 114.554 -0.016 0.000 2.906 153 T HA 0.782 5.131 4.350 -0.000 0.000 0.295 153 T C -0.210 174.473 174.700 -0.028 0.000 1.061 153 T CA -0.854 61.252 62.100 0.010 0.000 1.000 153 T CB 2.062 70.945 68.868 0.025 0.000 1.103 153 T HN 0.680 nan 8.240 nan 0.000 0.486 154 A N 1.320 124.134 122.820 -0.011 0.000 2.445 154 A HA 0.478 4.798 4.320 -0.000 0.000 0.242 154 A C 0.140 177.685 177.584 -0.066 0.000 1.075 154 A CA -0.256 51.747 52.037 -0.056 0.000 0.777 154 A CB -0.125 18.868 19.000 -0.013 0.000 1.013 154 A HN 0.869 nan 8.150 nan 0.000 0.493 155 D N 1.234 121.567 120.400 -0.111 0.000 2.412 155 D HA 0.259 4.899 4.640 -0.000 0.000 0.276 155 D C 1.096 177.356 176.300 -0.067 0.000 1.196 155 D CA -0.376 53.575 54.000 -0.081 0.000 0.905 155 D CB 0.647 41.387 40.800 -0.099 0.000 1.081 155 D HN 0.253 nan 8.370 nan 0.000 0.502 156 K N 0.955 121.333 120.400 -0.036 0.000 2.074 156 K HA -0.213 4.107 4.320 -0.000 0.000 0.209 156 K C 2.347 178.940 176.600 -0.011 0.000 1.048 156 K CA 2.120 58.396 56.287 -0.019 0.000 0.926 156 K CB -0.802 31.695 32.500 -0.004 0.000 0.713 156 K HN 0.665 nan 8.250 nan 0.000 0.444 157 Q N 0.443 120.238 119.800 -0.009 0.000 2.170 157 Q HA -0.101 4.239 4.340 -0.000 0.000 0.203 157 Q C 2.233 178.234 176.000 0.002 0.000 0.976 157 Q CA 2.223 58.026 55.803 -0.000 0.000 0.858 157 Q CB -1.037 27.702 28.738 0.002 0.000 0.907 157 Q HN 0.724 nan 8.270 nan 0.000 0.433 158 K N 0.254 120.648 120.400 -0.010 0.000 2.374 158 K HA 0.246 4.566 4.320 -0.000 0.000 0.196 158 K C 0.854 177.455 176.600 0.001 0.000 1.023 158 K CA 0.453 56.738 56.287 -0.003 0.000 1.103 158 K CB -0.203 32.288 32.500 -0.016 0.000 0.848 158 K HN 0.615 nan 8.250 nan 0.000 0.528 159 N N -0.533 118.162 118.700 -0.008 0.000 2.740 159 N HA -0.126 4.614 4.740 -0.000 0.000 0.248 159 N C 0.218 175.713 175.510 -0.025 0.000 1.062 159 N CA 1.058 54.118 53.050 0.016 0.000 0.704 159 N CB -1.480 37.047 38.487 0.066 0.000 0.968 159 N HN 0.837 nan 8.380 nan 0.000 0.547 160 G N -1.164 107.516 108.800 -0.200 0.000 3.183 160 G HA2 0.786 4.746 3.960 -0.000 0.000 0.247 160 G HA3 0.786 4.746 3.960 -0.000 0.000 0.247 160 G C -0.431 174.043 174.900 -0.709 0.000 1.211 160 G CA -0.166 44.586 45.100 -0.580 0.000 0.835 160 G HN 0.458 nan 8.290 nan 0.000 0.604 161 I N -2.771 117.334 120.570 -0.774 0.000 3.174 161 I HA 0.907 5.077 4.170 -0.000 0.000 0.313 161 I C -0.512 175.458 176.117 -0.246 0.000 1.155 161 I CA -1.149 59.854 61.300 -0.494 0.000 0.977 161 I CB 2.343 39.980 38.000 -0.606 0.000 1.248 161 I HN 0.699 nan 8.210 nan 0.000 0.453 162 K N 1.466 121.793 120.400 -0.121 0.000 2.509 162 K HA 1.018 5.338 4.320 -0.000 0.000 0.266 162 K C -1.351 175.265 176.600 0.027 0.000 0.987 162 K CA -0.145 56.132 56.287 -0.017 0.000 0.868 162 K CB 1.298 33.806 32.500 0.013 0.000 1.421 162 K HN 2.067 nan 8.250 nan 0.000 0.444 163 A N 1.213 124.081 122.820 0.081 0.000 2.589 163 A HA 0.697 5.017 4.320 -0.000 0.000 0.296 163 A C -1.596 176.030 177.584 0.070 0.000 1.062 163 A CA -0.579 51.531 52.037 0.122 0.000 0.686 163 A CB 1.250 20.371 19.000 0.202 0.000 1.282 163 A HN 1.271 nan 8.150 nan 0.000 0.404 164 N N 0.323 119.019 118.700 -0.008 0.000 2.369 164 N HA 0.772 5.512 4.740 -0.000 0.000 0.287 164 N C -1.148 174.301 175.510 -0.103 0.000 1.067 164 N CA -0.428 52.395 53.050 -0.379 0.000 0.888 164 N CB 2.259 39.987 38.487 -1.265 0.000 1.616 164 N HN 0.934 nan 8.380 nan 0.000 0.482 165 F N -2.186 117.609 119.950 -0.258 0.000 2.693 165 F HA 0.593 5.120 4.527 -0.000 0.000 0.309 165 F C -1.327 174.385 175.800 -0.146 0.000 1.129 165 F CA -1.043 56.862 58.000 -0.158 0.000 0.948 165 F CB 1.259 40.179 39.000 -0.133 0.000 1.315 165 F HN 0.131 nan 8.300 nan 0.000 0.447 166 K N 2.529 122.912 120.400 -0.029 0.000 2.235 166 K HA 0.603 4.923 4.320 -0.000 0.000 0.266 166 K C -0.685 175.834 176.600 -0.135 0.000 0.980 166 K CA -0.649 55.577 56.287 -0.102 0.000 0.849 166 K CB 1.718 34.187 32.500 -0.051 0.000 1.098 166 K HN 0.557 nan 8.250 nan 0.000 0.445 167 I N 3.106 123.500 120.570 -0.292 0.000 2.365 167 I HA 0.303 4.473 4.170 -0.000 0.000 0.291 167 I C 0.688 176.541 176.117 -0.440 0.000 1.004 167 I CA -0.548 60.388 61.300 -0.606 0.000 1.311 167 I CB 1.171 38.788 38.000 -0.639 0.000 1.401 167 I HN 0.483 nan 8.210 nan 0.000 0.491 168 R N 5.980 126.342 120.500 -0.230 0.000 2.205 168 R HA 0.285 4.625 4.340 -0.000 0.000 0.342 168 R C -0.625 175.531 176.300 -0.240 0.000 1.058 168 R CA -0.542 55.495 56.100 -0.107 0.000 0.904 168 R CB 0.461 30.798 30.300 0.061 0.000 1.089 168 R HN 0.440 nan 8.270 nan 0.000 0.471 169 H N 2.426 121.479 119.070 -0.027 0.000 2.556 169 H HA 0.174 4.730 4.556 -0.000 0.000 0.310 169 H C -0.126 175.205 175.328 0.005 0.000 1.057 169 H CA -0.783 55.248 56.048 -0.029 0.000 1.264 169 H CB 0.911 30.695 29.762 0.037 0.000 1.404 169 H HN 0.356 nan 8.280 nan 0.000 0.462 170 N N 2.013 120.779 118.700 0.110 0.000 2.492 170 N HA 0.046 4.786 4.740 -0.000 0.000 0.262 170 N C 0.267 175.832 175.510 0.092 0.000 1.202 170 N CA -0.050 53.048 53.050 0.080 0.000 0.926 170 N CB 0.785 39.306 38.487 0.056 0.000 1.078 170 N HN 0.256 nan 8.380 nan 0.000 0.454 171 I N 0.891 121.505 120.570 0.073 0.000 2.577 171 I HA 0.276 4.446 4.170 -0.000 0.000 0.305 171 I C 1.947 178.097 176.117 0.054 0.000 0.986 171 I CA -0.731 60.606 61.300 0.063 0.000 1.189 171 I CB 0.497 38.528 38.000 0.053 0.000 1.355 171 I HN 0.756 nan 8.210 nan 0.000 0.476 172 E N 1.527 121.759 120.200 0.053 0.000 2.233 172 E HA -0.307 4.042 4.350 -0.000 0.000 0.199 172 E C 1.303 177.926 176.600 0.039 0.000 1.004 172 E CA 1.853 58.282 56.400 0.049 0.000 0.819 172 E CB -0.792 nan 29.700 nan 0.000 0.738 172 E HN 0.974 nan 8.360 nan 0.000 0.478 173 D N -3.035 117.385 120.400 0.033 0.000 2.333 173 D HA 0.291 4.931 4.640 -0.000 0.000 0.208 173 D C 1.533 177.849 176.300 0.026 0.000 0.984 173 D CA 1.193 55.209 54.000 0.027 0.000 0.873 173 D CB 0.308 41.122 40.800 0.023 0.000 0.935 173 D HN 0.871 nan 8.370 nan 0.000 0.521 174 G N -0.443 108.375 108.800 0.030 0.000 2.260 174 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.179 174 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.179 174 G C 0.447 175.362 174.900 0.026 0.000 1.002 174 G CA 0.196 45.313 45.100 0.028 0.000 0.677 174 G HN 0.705 nan 8.290 nan 0.000 0.486 175 S N -0.833 114.884 115.700 0.028 0.000 2.646 175 S HA 0.825 5.295 4.470 -0.000 0.000 0.273 175 S C -0.018 174.603 174.600 0.036 0.000 1.168 175 S CA -0.198 58.018 58.200 0.027 0.000 1.013 175 S CB 2.263 65.478 63.200 0.026 0.000 1.098 175 S HN 1.025 nan 8.310 nan 0.000 0.544 176 V N 1.543 121.479 119.914 0.037 0.000 2.709 176 V HA 0.535 4.655 4.120 -0.000 0.000 0.308 176 V C -0.850 175.279 176.094 0.058 0.000 1.062 176 V CA -0.633 61.695 62.300 0.046 0.000 0.901 176 V CB 1.557 33.398 31.823 0.030 0.000 1.003 176 V HN 0.942 nan 8.190 nan 0.000 0.425 177 Q N 4.420 124.276 119.800 0.093 0.000 2.347 177 Q HA 0.611 4.951 4.340 -0.000 0.000 0.262 177 Q C -1.424 174.655 176.000 0.131 0.000 0.980 177 Q CA -0.156 55.720 55.803 0.121 0.000 0.867 177 Q CB 1.330 30.162 28.738 0.156 0.000 1.242 177 Q HN 0.708 nan 8.270 nan 0.000 0.453 178 L N 2.888 124.153 121.223 0.070 0.000 2.326 178 L HA 0.750 5.090 4.340 -0.000 0.000 0.278 178 L C -0.149 176.700 176.870 -0.035 0.000 1.092 178 L CA -0.838 54.003 54.840 0.002 0.000 0.810 178 L CB 1.321 43.367 42.059 -0.023 0.000 1.153 178 L HN 0.790 nan 8.230 nan 0.000 0.439 179 A N 2.015 124.748 122.820 -0.145 0.000 2.293 179 A HA 0.388 4.707 4.320 -0.000 0.000 0.312 179 A C -0.936 176.470 177.584 -0.296 0.000 1.309 179 A CA -0.525 51.278 52.037 -0.389 0.000 0.839 179 A CB 0.629 19.351 19.000 -0.463 0.000 1.155 179 A HN 0.642 nan 8.150 nan 0.000 0.501 180 D N 1.752 121.950 120.400 -0.337 0.000 2.347 180 D HA 0.383 5.023 4.640 -0.000 0.000 0.235 180 D C -0.578 175.560 176.300 -0.270 0.000 1.149 180 D CA 0.309 54.188 54.000 -0.201 0.000 0.850 180 D CB 0.211 40.963 40.800 -0.080 0.000 1.061 180 D HN 0.554 nan 8.370 nan 0.000 0.487 181 H N 2.742 121.460 119.070 -0.586 0.000 2.467 181 H HA 0.327 4.883 4.556 -0.000 0.000 0.326 181 H C -0.755 174.240 175.328 -0.556 0.000 1.094 181 H CA -0.215 55.438 56.048 -0.658 0.000 1.253 181 H CB 0.542 29.464 29.762 -1.399 0.000 1.439 181 H HN 0.333 nan 8.280 nan 0.000 0.479 182 Y N 1.560 121.758 120.300 -0.170 0.000 2.328 182 Y HA 0.270 4.820 4.550 -0.000 0.000 0.336 182 Y C 0.056 175.964 175.900 0.012 0.000 0.960 182 Y CA -0.584 57.478 58.100 -0.063 0.000 1.134 182 Y CB 1.591 40.018 38.460 -0.055 0.000 1.166 182 Y HN 0.553 nan 8.280 nan 0.000 0.464 183 Q N 4.194 124.077 119.800 0.138 0.000 2.353 183 Q HA 0.505 4.845 4.340 -0.000 0.000 0.268 183 Q C -1.560 174.526 176.000 0.142 0.000 1.045 183 Q CA -0.928 54.982 55.803 0.177 0.000 0.811 183 Q CB 1.704 30.603 28.738 0.270 0.000 1.305 183 Q HN 0.784 nan 8.270 nan 0.000 0.447 184 Q N 2.067 121.944 119.800 0.127 0.000 2.372 184 Q HA 0.587 4.927 4.340 -0.000 0.000 0.273 184 Q C -1.410 174.638 176.000 0.079 0.000 1.078 184 Q CA -1.059 54.788 55.803 0.074 0.000 0.806 184 Q CB 1.749 30.521 28.738 0.058 0.000 1.332 184 Q HN 0.442 nan 8.270 nan 0.000 0.435 185 N N 0.612 119.304 118.700 -0.014 0.000 2.284 185 N HA 0.575 5.315 4.740 -0.000 0.000 0.300 185 N C -1.526 173.954 175.510 -0.051 0.000 1.047 185 N CA -0.387 52.668 53.050 0.007 0.000 0.821 185 N CB 2.440 40.868 38.487 -0.099 0.000 1.337 185 N HN 0.538 nan 8.380 nan 0.000 0.482 186 T N 2.210 116.869 114.554 0.174 0.000 2.881 186 T HA 0.487 4.837 4.350 -0.000 0.000 0.290 186 T C -2.790 172.131 174.700 0.369 0.000 1.000 186 T CA -1.301 60.915 62.100 0.194 0.000 0.978 186 T CB 1.876 70.826 68.868 0.136 0.000 0.997 186 T HN 0.277 nan 8.240 nan 0.000 0.443 187 P HA 0.293 nan 4.420 nan 0.000 0.271 187 P C 0.502 177.926 177.300 0.207 0.000 1.216 187 P CA -0.184 63.110 63.100 0.324 0.000 0.776 187 P CB 0.939 32.789 31.700 0.251 0.000 0.881 188 I N 1.061 121.735 120.570 0.174 0.000 2.406 188 I HA -0.008 4.162 4.170 -0.000 0.000 0.249 188 I C 1.703 177.873 176.117 0.088 0.000 1.122 188 I CA 0.841 62.212 61.300 0.119 0.000 1.431 188 I CB -0.601 37.458 38.000 0.098 0.000 1.087 188 I HN 0.420 nan 8.210 nan 0.000 0.424 189 G N 0.126 108.974 108.800 0.080 0.000 2.634 189 G HA2 0.009 3.969 3.960 -0.000 0.000 0.255 189 G HA3 0.009 3.969 3.960 -0.000 0.000 0.255 189 G C -0.010 174.925 174.900 0.059 0.000 1.205 189 G CA -0.214 44.921 45.100 0.058 0.000 0.884 189 G HN 0.121 nan 8.290 nan 0.000 0.549 190 D N -0.194 120.232 120.400 0.044 0.000 2.360 190 D HA 0.114 4.754 4.640 -0.000 0.000 0.210 190 D C 1.644 177.965 176.300 0.035 0.000 1.047 190 D CA 0.331 54.355 54.000 0.041 0.000 0.854 190 D CB 0.368 41.188 40.800 0.032 0.000 0.936 190 D HN 0.413 nan 8.370 nan 0.000 0.514 191 G N 1.252 110.070 108.800 0.030 0.000 2.621 191 G HA2 0.362 4.322 3.960 -0.000 0.000 0.271 191 G HA3 0.362 4.322 3.960 -0.000 0.000 0.271 191 G C -2.269 172.644 174.900 0.022 0.000 1.236 191 G CA -0.803 44.309 45.100 0.020 0.000 0.958 191 G HN -0.064 nan 8.290 nan 0.000 0.512 192 P HA 0.259 nan 4.420 nan 0.000 0.266 192 P C -0.064 177.239 177.300 0.006 0.000 1.195 192 P CA -0.129 62.977 63.100 0.010 0.000 0.768 192 P CB 1.005 32.703 31.700 -0.004 0.000 0.838 193 V N 0.614 120.542 119.914 0.024 0.000 3.141 193 V HA 0.545 4.665 4.120 -0.000 0.000 0.312 193 V C -0.743 175.368 176.094 0.027 0.000 1.157 193 V CA -1.213 61.096 62.300 0.014 0.000 1.041 193 V CB 1.840 33.722 31.823 0.098 0.000 1.071 193 V HN 0.212 nan 8.190 nan 0.000 0.441 194 L N 2.342 123.568 121.223 0.005 0.000 2.265 194 L HA 0.517 4.857 4.340 -0.000 0.000 0.288 194 L C -0.673 176.248 176.870 0.086 0.000 1.058 194 L CA -0.340 54.497 54.840 -0.005 0.000 0.809 194 L CB 1.224 43.226 42.059 -0.096 0.000 1.179 194 L HN 0.515 nan 8.230 nan 0.000 0.429 195 L N 6.234 127.486 121.223 0.049 0.000 2.272 195 L HA 0.489 4.829 4.340 -0.000 0.000 0.289 195 L C -2.003 174.909 176.870 0.070 0.000 1.032 195 L CA -1.772 53.097 54.840 0.048 0.000 0.810 195 L CB 1.247 43.320 42.059 0.023 0.000 1.205 195 L HN 0.395 nan 8.230 nan 0.000 0.422 196 P HA 0.243 nan 4.420 nan 0.000 0.284 196 P C -1.138 176.329 177.300 0.278 0.000 1.258 196 P CA -0.651 62.620 63.100 0.284 0.000 0.824 196 P CB 1.193 33.093 31.700 0.333 0.000 1.038 197 D N 0.882 121.491 120.400 0.348 0.000 2.362 197 D HA 0.080 4.720 4.640 -0.000 0.000 0.242 197 D C 0.310 176.703 176.300 0.154 0.000 1.132 197 D CA 0.187 54.270 54.000 0.138 0.000 0.907 197 D CB -0.004 40.811 40.800 0.025 0.000 1.195 197 D HN 0.229 nan 8.370 nan 0.000 0.429 198 N N 2.308 121.087 118.700 0.133 0.000 2.219 198 N HA -0.047 4.693 4.740 -0.000 0.000 0.263 198 N C 0.172 175.811 175.510 0.214 0.000 1.269 198 N CA 0.851 53.996 53.050 0.158 0.000 0.831 198 N CB 0.018 38.582 38.487 0.129 0.000 1.059 198 N HN 0.507 nan 8.380 nan 0.000 0.475 199 H N -0.783 118.331 119.070 0.074 0.000 2.887 199 H HA 0.387 4.943 4.556 -0.000 0.000 0.290 199 H C -1.330 173.990 175.328 -0.013 0.000 1.429 199 H CA -0.905 55.146 56.048 0.005 0.000 1.137 199 H CB 0.568 30.259 29.762 -0.118 0.000 1.824 199 H HN 0.520 nan 8.280 nan 0.000 0.520 200 Y N -0.285 119.787 120.300 -0.379 0.000 2.609 200 Y HA 0.716 5.266 4.550 -0.000 0.000 0.342 200 Y C -1.685 174.024 175.900 -0.319 0.000 1.058 200 Y CA -1.468 56.259 58.100 -0.621 0.000 1.055 200 Y CB 1.638 39.318 38.460 -1.300 0.000 1.292 200 Y HN 0.505 nan 8.280 nan 0.000 0.476 201 L N 2.757 123.877 121.223 -0.171 0.000 2.305 201 L HA 0.446 4.786 4.340 -0.000 0.000 0.284 201 L C -0.041 176.843 176.870 0.023 0.000 1.013 201 L CA -0.958 53.778 54.840 -0.173 0.000 0.819 201 L CB 1.970 43.970 42.059 -0.099 0.000 1.227 201 L HN 0.836 nan 8.230 nan 0.000 0.417 202 S N 3.540 119.216 115.700 -0.041 0.000 2.422 202 S HA 0.255 4.725 4.470 -0.000 0.000 0.283 202 S C -0.267 174.344 174.600 0.018 0.000 1.163 202 S CA -0.457 57.797 58.200 0.089 0.000 1.054 202 S CB -0.141 63.114 63.200 0.093 0.000 0.967 202 S HN 0.472 nan 8.310 nan 0.000 0.499 203 H N 3.836 122.918 119.070 0.021 0.000 2.463 203 H HA 0.428 4.984 4.556 -0.000 0.000 0.332 203 H C -0.252 175.133 175.328 0.095 0.000 1.127 203 H CA -0.552 55.523 56.048 0.046 0.000 1.238 203 H CB 1.346 31.125 29.762 0.027 0.000 1.478 203 H HN 0.653 nan 8.280 nan 0.000 0.499 204 Q N 1.346 121.285 119.800 0.231 0.000 2.345 204 Q HA 0.436 4.776 4.340 -0.000 0.000 0.275 204 Q C -1.249 174.873 176.000 0.204 0.000 1.063 204 Q CA -0.748 55.181 55.803 0.210 0.000 0.819 204 Q CB 2.857 31.703 28.738 0.179 0.000 1.356 204 Q HN 0.570 nan 8.270 nan 0.000 0.418 205 S N 0.410 116.229 115.700 0.197 0.000 2.564 205 S HA 0.904 5.374 4.470 -0.000 0.000 0.274 205 S C -1.593 173.079 174.600 0.121 0.000 1.124 205 S CA -0.832 57.427 58.200 0.099 0.000 0.869 205 S CB 1.974 65.122 63.200 -0.088 0.000 1.105 205 S HN 0.667 nan 8.310 nan 0.000 0.472 206 A N 2.025 124.880 122.820 0.059 0.000 2.427 206 A HA 0.780 5.100 4.320 -0.000 0.000 0.298 206 A C -1.433 176.151 177.584 0.001 0.000 1.036 206 A CA -0.670 51.403 52.037 0.059 0.000 0.701 206 A CB 0.778 19.822 19.000 0.074 0.000 1.250 206 A HN 0.710 nan 8.150 nan 0.000 0.412 207 L N 2.281 123.472 121.223 -0.055 0.000 2.317 207 L HA 0.770 5.110 4.340 -0.000 0.000 0.281 207 L C 0.494 177.347 176.870 -0.028 0.000 1.024 207 L CA -0.455 54.280 54.840 -0.177 0.000 0.810 207 L CB 1.772 43.455 42.059 -0.625 0.000 1.240 207 L HN 0.912 nan 8.230 nan 0.000 0.427 208 S N 1.609 117.383 115.700 0.125 0.000 2.903 208 S HA 0.730 5.200 4.470 -0.000 0.000 0.314 208 S C -1.106 173.624 174.600 0.218 0.000 1.177 208 S CA -1.081 57.260 58.200 0.235 0.000 0.859 208 S CB 2.456 65.726 63.200 0.117 0.000 1.265 208 S HN 0.405 nan 8.310 nan 0.000 0.584 209 K N 0.478 120.956 120.400 0.130 0.000 2.482 209 K HA 0.493 4.813 4.320 -0.000 0.000 0.257 209 K C -1.967 174.759 176.600 0.210 0.000 0.969 209 K CA -0.499 55.855 56.287 0.112 0.000 0.842 209 K CB 1.874 34.361 32.500 -0.021 0.000 1.359 209 K HN 0.743 nan 8.250 nan 0.000 0.441 210 D N 3.067 123.701 120.400 0.390 0.000 2.396 210 D HA 0.176 4.816 4.640 -0.000 0.000 0.225 210 D C -1.460 174.879 176.300 0.065 0.000 1.121 210 D CA -2.094 51.962 54.000 0.093 0.000 0.853 210 D CB 1.209 41.945 40.800 -0.107 0.000 1.043 210 D HN 0.064 nan 8.370 nan 0.000 0.500 211 P HA -0.095 nan 4.420 nan 0.000 0.225 211 P C 0.422 177.721 177.300 -0.002 0.000 1.148 211 P CA 0.832 63.949 63.100 0.029 0.000 0.779 211 P CB 0.314 32.025 31.700 0.018 0.000 0.780 212 N N -0.700 117.979 118.700 -0.035 0.000 2.336 212 N HA -0.018 4.722 4.740 -0.000 0.000 0.189 212 N C 0.283 175.741 175.510 -0.087 0.000 1.113 212 N CA -0.156 52.864 53.050 -0.051 0.000 0.858 212 N CB 0.066 38.522 38.487 -0.052 0.000 0.970 212 N HN 0.051 nan 8.380 nan 0.000 0.471 213 E N 1.233 121.343 120.200 -0.150 0.000 2.130 213 E HA 0.112 4.462 4.350 -0.000 0.000 0.284 213 E C 0.189 176.712 176.600 -0.129 0.000 1.018 213 E CA 0.029 56.272 56.400 -0.262 0.000 0.817 213 E CB 0.695 29.951 29.700 -0.740 0.000 1.078 213 E HN -0.027 nan 8.360 nan 0.000 0.396 214 K N 3.170 123.530 120.400 -0.066 0.000 2.365 214 K HA 0.121 4.441 4.320 -0.000 0.000 0.197 214 K C 0.257 176.881 176.600 0.040 0.000 1.042 214 K CA 0.255 56.541 56.287 -0.000 0.000 0.987 214 K CB 0.275 32.773 32.500 -0.004 0.000 0.779 214 K HN 0.365 nan 8.250 nan 0.000 0.484 215 R N 1.494 122.012 120.500 0.030 0.000 2.582 215 R HA 0.037 4.377 4.340 -0.000 0.000 0.271 215 R C -0.209 176.241 176.300 0.250 0.000 1.078 215 R CA -0.545 55.618 56.100 0.104 0.000 1.127 215 R CB 0.356 30.702 30.300 0.078 0.000 1.038 215 R HN -0.053 nan 8.270 nan 0.000 0.500 216 D N 2.205 122.766 120.400 0.269 0.000 2.417 216 D HA -0.000 4.640 4.640 -0.000 0.000 0.250 216 D C -0.502 176.111 176.300 0.523 0.000 1.166 216 D CA 0.738 54.963 54.000 0.376 0.000 0.881 216 D CB 0.385 41.390 40.800 0.342 0.000 1.164 216 D HN 0.546 nan 8.370 nan 0.000 0.467 217 H N 1.410 120.576 119.070 0.160 0.000 2.967 217 H HA 0.462 5.018 4.556 -0.000 0.000 0.318 217 H C -1.662 173.163 175.328 -0.839 0.000 1.375 217 H CA -1.123 54.770 56.048 -0.258 0.000 1.132 217 H CB 0.669 30.353 29.762 -0.130 0.000 1.848 217 H HN 0.440 nan 8.280 nan 0.000 0.524 218 M N 2.156 121.231 119.600 -0.875 0.000 2.324 218 M HA 0.482 4.962 4.480 -0.000 0.000 0.288 218 M C -2.013 174.226 176.300 -0.103 0.000 1.097 218 M CA -0.806 54.144 55.300 -0.584 0.000 0.928 218 M CB 2.232 34.411 32.600 -0.702 0.000 1.648 218 M HN 0.369 nan 8.290 nan 0.000 0.460 219 V N 5.102 125.021 119.914 0.008 0.000 2.407 219 V HA 0.534 4.654 4.120 -0.000 0.000 0.278 219 V C -0.855 175.262 176.094 0.038 0.000 1.037 219 V CA -0.693 61.620 62.300 0.023 0.000 0.900 219 V CB 1.389 33.237 31.823 0.041 0.000 0.983 219 V HN 0.760 nan 8.190 nan 0.000 0.459 220 L N 6.641 127.889 121.223 0.040 0.000 2.356 220 L HA 0.720 5.060 4.340 -0.000 0.000 0.277 220 L C -1.037 175.821 176.870 -0.021 0.000 0.996 220 L CA -0.401 54.471 54.840 0.053 0.000 0.822 220 L CB 1.592 43.788 42.059 0.228 0.000 1.256 220 L HN 0.612 nan 8.230 nan 0.000 0.413 221 L N 4.700 125.900 121.223 -0.039 0.000 2.322 221 L HA 0.693 5.033 4.340 -0.000 0.000 0.281 221 L C -0.893 175.918 176.870 -0.098 0.000 1.014 221 L CA 0.313 55.095 54.840 -0.096 0.000 0.815 221 L CB 1.466 43.487 42.059 -0.064 0.000 1.247 221 L HN 0.781 nan 8.230 nan 0.000 0.421 222 E N 3.913 123.990 120.200 -0.204 0.000 2.383 222 E HA 0.499 4.849 4.350 -0.000 0.000 0.275 222 E C -1.779 174.619 176.600 -0.336 0.000 0.918 222 E CA -0.556 55.764 56.400 -0.134 0.000 0.764 222 E CB 2.376 32.048 29.700 -0.045 0.000 1.252 222 E HN 0.399 nan 8.360 nan 0.000 0.449 223 F N 0.699 120.654 119.950 0.009 0.000 2.547 223 F HA 0.439 4.966 4.527 -0.000 0.000 0.316 223 F C -0.699 175.063 175.800 -0.064 0.000 1.121 223 F CA -0.740 57.255 58.000 -0.008 0.000 0.911 223 F CB 1.927 40.930 39.000 0.005 0.000 1.179 223 F HN 0.093 nan 8.300 nan 0.000 0.443 224 V N 2.280 122.227 119.914 0.055 0.000 2.577 224 V HA 0.666 4.786 4.120 -0.000 0.000 0.303 224 V C -0.587 175.422 176.094 -0.140 0.000 1.042 224 V CA -0.585 61.602 62.300 -0.187 0.000 0.872 224 V CB 2.023 33.578 31.823 -0.446 0.000 0.998 224 V HN 0.787 nan 8.190 nan 0.000 0.423 225 T N 3.270 117.712 114.554 -0.187 0.000 2.886 225 T HA 0.729 5.079 4.350 -0.000 0.000 0.292 225 T C 0.002 174.486 174.700 -0.360 0.000 1.012 225 T CA -0.265 61.709 62.100 -0.211 0.000 0.982 225 T CB 1.908 70.697 68.868 -0.132 0.000 1.018 225 T HN 1.000 nan 8.240 nan 0.000 0.451 226 A N 1.952 124.460 122.820 -0.521 0.000 2.351 226 A HA 0.910 5.230 4.320 -0.000 0.000 0.257 226 A C 0.257 177.513 177.584 -0.546 0.000 1.087 226 A CA -0.137 51.489 52.037 -0.684 0.000 0.798 226 A CB 0.138 18.392 19.000 -1.244 0.000 1.033 226 A HN 1.282 nan 8.150 nan 0.000 0.488 227 A N -0.531 121.895 122.820 -0.658 0.000 2.536 227 A HA 0.764 5.084 4.320 -0.000 0.000 0.293 227 A C 0.543 177.768 177.584 -0.597 0.000 1.119 227 A CA 0.025 51.703 52.037 -0.598 0.000 0.654 227 A CB -0.055 18.542 19.000 -0.671 0.000 1.291 227 A HN 2.646 nan 8.150 nan 0.000 0.439 228 G N -1.329 107.331 108.800 -0.233 0.000 2.176 228 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.232 228 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.232 228 G C 0.060 175.009 174.900 0.082 0.000 0.986 228 G CA 0.412 45.549 45.100 0.062 0.000 0.643 228 G HN 1.004 nan 8.290 nan 0.000 0.522 229 I N 0.000 120.599 120.570 0.048 0.000 2.984 229 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 229 I CA 0.000 61.333 61.300 0.055 0.000 1.566 229 I CB 0.000 37.980 38.000 -0.034 0.000 1.214 229 I HN 0.000 nan 8.210 nan 0.000 0.494