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 3g9a_1_A DATA FIRST_RESID 2 DATA SEQUENCE GKGEELFTGV 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 STQSALSKDP NEKRDHMVLL EFVTAAGIT 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.884 174.900 -0.027 0.000 0.946 2 G CA 0.000 45.079 45.100 -0.035 0.000 0.502 3 K N 0.490 120.871 120.400 -0.033 0.000 2.032 3 K HA -0.082 4.238 4.320 -0.000 0.000 0.209 3 K C 2.433 179.014 176.600 -0.031 0.000 1.048 3 K CA 2.467 58.729 56.287 -0.041 0.000 0.927 3 K CB -0.810 31.661 32.500 -0.049 0.000 0.712 3 K HN 0.649 nan 8.250 nan 0.000 0.441 4 G N 1.242 110.037 108.800 -0.007 0.000 2.480 4 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.216 4 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.216 4 G C 1.486 176.483 174.900 0.163 0.000 1.200 4 G CA 1.128 46.264 45.100 0.060 0.000 0.782 4 G HN 0.600 nan 8.290 nan 0.000 0.554 5 E N 0.649 120.900 120.200 0.084 0.000 2.097 5 E HA -0.218 4.131 4.350 -0.000 0.000 0.196 5 E C 2.245 178.935 176.600 0.150 0.000 1.000 5 E CA 1.474 57.936 56.400 0.103 0.000 0.804 5 E CB -0.223 29.478 29.700 0.002 0.000 0.740 5 E HN 0.642 nan 8.360 nan 0.000 0.454 6 E N 0.198 120.434 120.200 0.061 0.000 2.265 6 E HA -0.156 4.193 4.350 -0.000 0.000 0.196 6 E C 2.071 178.664 176.600 -0.011 0.000 0.996 6 E CA 0.726 57.139 56.400 0.020 0.000 0.832 6 E CB -0.075 29.612 29.700 -0.022 0.000 0.756 6 E HN 0.410 nan 8.360 nan 0.000 0.491 7 L N -0.391 120.801 121.223 -0.052 0.000 2.551 7 L HA -0.060 4.280 4.340 -0.000 0.000 0.228 7 L C 1.040 177.692 176.870 -0.363 0.000 1.153 7 L CA 0.608 55.261 54.840 -0.312 0.000 0.851 7 L CB -0.015 41.667 42.059 -0.627 0.000 0.959 7 L HN 0.106 nan 8.230 nan 0.000 0.451 8 F N -1.590 118.374 119.950 0.023 0.000 2.683 8 F HA 0.055 4.581 4.527 -0.000 0.000 0.306 8 F C 2.183 178.024 175.800 0.069 0.000 1.102 8 F CA 0.104 58.146 58.000 0.069 0.000 1.244 8 F CB -0.072 38.932 39.000 0.007 0.000 1.029 8 F HN -0.016 nan 8.300 nan 0.000 0.545 9 T N -2.613 112.032 114.554 0.151 0.000 3.035 9 T HA 0.223 4.572 4.350 -0.000 0.000 0.268 9 T C 1.203 175.957 174.700 0.090 0.000 1.109 9 T CA 0.783 62.941 62.100 0.097 0.000 1.119 9 T CB -0.194 68.704 68.868 0.051 0.000 0.900 9 T HN 0.190 nan 8.240 nan 0.000 0.503 10 G N 0.390 109.252 108.800 0.104 0.000 3.175 10 G HA2 0.568 4.528 3.960 -0.000 0.000 0.255 10 G HA3 0.568 4.528 3.960 -0.000 0.000 0.255 10 G C -1.126 173.866 174.900 0.154 0.000 1.352 10 G CA -0.795 44.370 45.100 0.108 0.000 1.037 10 G HN 0.200 nan 8.290 nan 0.000 0.556 11 V N 0.222 120.214 119.914 0.129 0.000 2.488 11 V HA 0.364 4.484 4.120 -0.000 0.000 0.277 11 V C -0.101 176.063 176.094 0.118 0.000 1.046 11 V CA -0.228 62.147 62.300 0.125 0.000 0.986 11 V CB 1.014 32.884 31.823 0.078 0.000 0.989 11 V HN 0.369 nan 8.190 nan 0.000 0.475 12 V N 7.809 127.821 119.914 0.163 0.000 2.448 12 V HA 0.389 4.509 4.120 -0.000 0.000 0.295 12 V C -2.361 173.781 176.094 0.080 0.000 1.025 12 V CA -2.079 60.331 62.300 0.183 0.000 0.859 12 V CB 2.007 34.061 31.823 0.385 0.000 0.988 12 V HN 0.730 nan 8.190 nan 0.000 0.431 13 P HA 0.366 nan 4.420 nan 0.000 0.271 13 P C -0.786 176.500 177.300 -0.024 0.000 1.216 13 P CA 0.109 63.200 63.100 -0.015 0.000 0.776 13 P CB 0.622 32.321 31.700 -0.003 0.000 0.881 14 I N 2.681 123.201 120.570 -0.084 0.000 2.545 14 I HA 0.403 4.573 4.170 -0.000 0.000 0.292 14 I C -0.359 175.710 176.117 -0.080 0.000 1.040 14 I CA -0.799 60.455 61.300 -0.076 0.000 1.068 14 I CB 1.702 39.617 38.000 -0.142 0.000 1.251 14 I HN 0.042 nan 8.210 nan 0.000 0.424 15 L N 6.187 127.383 121.223 -0.044 0.000 2.362 15 L HA 0.681 5.021 4.340 -0.000 0.000 0.275 15 L C -0.977 175.901 176.870 0.013 0.000 0.998 15 L CA -0.924 53.896 54.840 -0.034 0.000 0.820 15 L CB 2.232 44.278 42.059 -0.022 0.000 1.270 15 L HN 0.236 nan 8.230 nan 0.000 0.415 16 V N 2.123 122.059 119.914 0.036 0.000 2.540 16 V HA 0.533 4.653 4.120 -0.000 0.000 0.302 16 V C -0.587 175.582 176.094 0.124 0.000 1.035 16 V CA -0.645 61.734 62.300 0.131 0.000 0.873 16 V CB 2.161 34.154 31.823 0.284 0.000 0.992 16 V HN 0.636 nan 8.190 nan 0.000 0.428 17 E N 4.166 124.447 120.200 0.136 0.000 2.263 17 E HA 0.558 4.908 4.350 -0.000 0.000 0.268 17 E C -1.422 175.265 176.600 0.145 0.000 0.884 17 E CA -0.457 56.015 56.400 0.119 0.000 0.766 17 E CB 3.126 32.869 29.700 0.073 0.000 1.196 17 E HN 0.623 nan 8.360 nan 0.000 0.416 18 L N 2.437 123.759 121.223 0.165 0.000 2.410 18 L HA 0.509 4.849 4.340 -0.000 0.000 0.270 18 L C -1.335 175.546 176.870 0.018 0.000 0.983 18 L CA -0.573 54.351 54.840 0.140 0.000 0.822 18 L CB 1.666 43.911 42.059 0.310 0.000 1.285 18 L HN 0.238 nan 8.230 nan 0.000 0.409 19 D N 3.690 124.041 120.400 -0.081 0.000 2.278 19 D HA 0.639 5.279 4.640 -0.000 0.000 0.245 19 D C -0.376 175.689 176.300 -0.392 0.000 1.052 19 D CA -0.029 53.849 54.000 -0.204 0.000 0.834 19 D CB 2.267 42.993 40.800 -0.123 0.000 1.194 19 D HN 0.740 nan 8.370 nan 0.000 0.481 20 G N 0.551 108.869 108.800 -0.803 0.000 2.519 20 G HA2 0.480 4.440 3.960 -0.000 0.000 0.307 20 G HA3 0.480 4.440 3.960 -0.000 0.000 0.307 20 G C -1.429 173.000 174.900 -0.785 0.000 1.266 20 G CA -0.485 43.945 45.100 -1.117 0.000 0.970 20 G HN 0.285 nan 8.290 nan 0.000 0.481 21 D N 0.642 120.835 120.400 -0.345 0.000 2.479 21 D HA 0.376 5.016 4.640 -0.000 0.000 0.246 21 D C -1.229 175.107 176.300 0.060 0.000 1.336 21 D CA -0.255 53.698 54.000 -0.077 0.000 0.967 21 D CB 1.826 42.587 40.800 -0.064 0.000 1.275 21 D HN 0.178 nan 8.370 nan 0.000 0.577 22 V N 4.603 124.632 119.914 0.190 0.000 2.376 22 V HA 0.317 4.437 4.120 -0.000 0.000 0.287 22 V C 0.348 176.545 176.094 0.171 0.000 1.015 22 V CA -0.799 61.604 62.300 0.171 0.000 0.834 22 V CB 1.140 33.004 31.823 0.068 0.000 1.001 22 V HN 0.664 nan 8.190 nan 0.000 0.428 23 N N 4.054 122.851 118.700 0.162 0.000 2.708 23 N HA -0.220 4.519 4.740 -0.000 0.000 0.249 23 N C 1.193 176.627 175.510 -0.126 0.000 1.097 23 N CA 1.873 54.973 53.050 0.083 0.000 0.710 23 N CB -1.029 37.554 38.487 0.160 0.000 1.032 23 N HN 1.450 nan 8.380 nan 0.000 0.551 24 G N -1.956 106.794 108.800 -0.082 0.000 2.199 24 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.254 24 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.254 24 G C -0.261 174.537 174.900 -0.170 0.000 0.982 24 G CA 0.374 45.388 45.100 -0.143 0.000 0.632 24 G HN 0.656 nan 8.290 nan 0.000 0.529 25 H N 1.767 120.873 119.070 0.060 0.000 2.864 25 H HA 0.315 4.871 4.556 -0.000 0.000 0.281 25 H C 0.439 175.868 175.328 0.168 0.000 1.093 25 H CA 0.157 56.254 56.048 0.082 0.000 1.453 25 H CB 0.695 30.484 29.762 0.045 0.000 1.462 25 H HN 0.205 nan 8.280 nan 0.000 0.480 26 K N 4.375 124.905 120.400 0.218 0.000 2.143 26 K HA 0.355 4.675 4.320 -0.000 0.000 0.272 26 K C 0.013 176.768 176.600 0.259 0.000 1.001 26 K CA -0.492 55.877 56.287 0.136 0.000 0.915 26 K CB 1.369 33.892 32.500 0.038 0.000 1.047 26 K HN 0.502 nan 8.250 nan 0.000 0.458 27 F N -2.529 117.416 119.950 -0.008 0.000 2.693 27 F HA 0.556 5.083 4.527 -0.000 0.000 0.309 27 F C -0.894 174.910 175.800 0.007 0.000 1.129 27 F CA -0.980 57.015 58.000 -0.009 0.000 0.948 27 F CB 1.487 40.459 39.000 -0.047 0.000 1.315 27 F HN 0.215 nan 8.300 nan 0.000 0.447 28 S N 0.945 116.740 115.700 0.158 0.000 2.548 28 S HA 0.834 5.304 4.470 -0.000 0.000 0.286 28 S C -1.434 173.303 174.600 0.229 0.000 1.098 28 S CA -0.773 57.484 58.200 0.096 0.000 0.930 28 S CB 2.180 65.415 63.200 0.058 0.000 1.070 28 S HN 0.633 nan 8.310 nan 0.000 0.480 29 V N 1.992 122.049 119.914 0.239 0.000 2.638 29 V HA 0.607 4.727 4.120 -0.000 0.000 0.306 29 V C -0.558 175.656 176.094 0.200 0.000 1.052 29 V CA -0.589 61.887 62.300 0.293 0.000 0.885 29 V CB 2.186 34.271 31.823 0.435 0.000 0.999 29 V HN 0.860 nan 8.190 nan 0.000 0.424 30 S N 2.284 118.083 115.700 0.165 0.000 2.473 30 S HA 0.844 5.314 4.470 -0.000 0.000 0.307 30 S C 0.165 174.800 174.600 0.058 0.000 1.094 30 S CA -0.469 57.789 58.200 0.097 0.000 1.070 30 S CB 1.796 65.032 63.200 0.060 0.000 1.019 30 S HN 1.120 nan 8.310 nan 0.000 0.480 31 G N 1.606 110.409 108.800 0.006 0.000 2.519 31 G HA2 0.718 4.678 3.960 -0.000 0.000 0.307 31 G HA3 0.718 4.678 3.960 -0.000 0.000 0.307 31 G C -1.500 173.257 174.900 -0.237 0.000 1.266 31 G CA -0.688 44.281 45.100 -0.218 0.000 0.970 31 G HN 0.590 nan 8.290 nan 0.000 0.481 32 E N -0.566 119.431 120.200 -0.339 0.000 2.340 32 E HA 0.696 5.045 4.350 -0.000 0.000 0.273 32 E C -0.052 176.366 176.600 -0.304 0.000 0.891 32 E CA -0.781 55.472 56.400 -0.245 0.000 0.757 32 E CB 2.707 32.304 29.700 -0.172 0.000 1.231 32 E HN 0.907 nan 8.360 nan 0.000 0.439 33 G N 1.333 109.989 108.800 -0.240 0.000 2.435 33 G HA2 0.367 4.327 3.960 -0.000 0.000 0.228 33 G HA3 0.367 4.327 3.960 -0.000 0.000 0.228 33 G C -1.645 173.131 174.900 -0.206 0.000 1.198 33 G CA -0.583 44.373 45.100 -0.239 0.000 0.948 33 G HN 0.588 nan 8.290 nan 0.000 0.487 34 E N -1.432 118.624 120.200 -0.241 0.000 2.412 34 E HA 0.620 4.970 4.350 -0.000 0.000 0.279 34 E C -0.624 175.740 176.600 -0.393 0.000 0.984 34 E CA -0.917 55.335 56.400 -0.247 0.000 0.788 34 E CB 1.803 31.420 29.700 -0.138 0.000 1.277 34 E HN 1.245 nan 8.360 nan 0.000 0.455 35 G N 0.336 108.821 108.800 -0.525 0.000 2.571 35 G HA2 0.483 4.443 3.960 -0.000 0.000 0.304 35 G HA3 0.483 4.443 3.960 -0.000 0.000 0.304 35 G C -1.571 173.287 174.900 -0.070 0.000 1.314 35 G CA -0.471 44.187 45.100 -0.737 0.000 0.975 35 G HN 0.419 nan 8.290 nan 0.000 0.485 36 D N 1.223 121.690 120.400 0.113 0.000 2.378 36 D HA 0.442 5.082 4.640 -0.000 0.000 0.265 36 D C 1.170 177.660 176.300 0.317 0.000 1.229 36 D CA -0.113 54.049 54.000 0.271 0.000 0.914 36 D CB 1.233 42.201 40.800 0.280 0.000 1.140 36 D HN 0.377 nan 8.370 nan 0.000 0.516 37 A N 1.738 124.800 122.820 0.402 0.000 2.070 37 A HA -0.116 4.204 4.320 -0.000 0.000 0.220 37 A C 2.002 179.651 177.584 0.108 0.000 1.159 37 A CA 1.414 53.627 52.037 0.294 0.000 0.656 37 A CB -0.299 18.861 19.000 0.267 0.000 0.800 37 A HN 0.491 nan 8.150 nan 0.000 0.453 38 T N -1.138 113.405 114.554 -0.018 0.000 2.778 38 T HA -0.175 4.175 4.350 -0.000 0.000 0.269 38 T C 0.881 175.278 174.700 -0.506 0.000 1.050 38 T CA 1.877 63.774 62.100 -0.338 0.000 1.137 38 T CB -0.395 68.120 68.868 -0.588 0.000 0.860 38 T HN 0.700 nan 8.240 nan 0.000 0.468 39 Y N -0.537 119.855 120.300 0.153 0.000 2.557 39 Y HA 0.467 5.017 4.550 -0.000 0.000 0.247 39 Y C 1.634 177.669 175.900 0.226 0.000 1.164 39 Y CA -0.798 57.405 58.100 0.171 0.000 1.218 39 Y CB -0.027 38.546 38.460 0.188 0.000 1.210 39 Y HN 0.182 nan 8.280 nan 0.000 0.529 40 G N 1.565 110.522 108.800 0.262 0.000 2.283 40 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.280 40 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.280 40 G C 0.173 175.194 174.900 0.201 0.000 1.029 40 G CA 0.577 45.814 45.100 0.229 0.000 0.840 40 G HN 0.380 nan 8.290 nan 0.000 0.505 41 K N -0.215 120.282 120.400 0.161 0.000 2.235 41 K HA 0.717 5.037 4.320 -0.000 0.000 0.266 41 K C -0.088 176.384 176.600 -0.214 0.000 0.980 41 K CA -0.903 55.309 56.287 -0.125 0.000 0.849 41 K CB 0.595 33.113 32.500 0.029 0.000 1.098 41 K HN 0.163 nan 8.250 nan 0.000 0.445 42 L N 3.367 124.373 121.223 -0.362 0.000 2.362 42 L HA 0.452 4.792 4.340 -0.000 0.000 0.275 42 L C -0.563 176.120 176.870 -0.313 0.000 0.998 42 L CA -0.805 53.842 54.840 -0.321 0.000 0.820 42 L CB 2.286 44.199 42.059 -0.243 0.000 1.270 42 L HN 0.762 nan 8.230 nan 0.000 0.415 43 T N 1.504 115.895 114.554 -0.272 0.000 2.847 43 T HA 0.788 5.138 4.350 -0.000 0.000 0.291 43 T C -0.736 173.811 174.700 -0.255 0.000 0.998 43 T CA -0.619 61.343 62.100 -0.230 0.000 0.967 43 T CB 1.036 69.792 68.868 -0.187 0.000 0.954 43 T HN 0.332 nan 8.240 nan 0.000 0.441 44 L N 2.207 123.264 121.223 -0.277 0.000 2.445 44 L HA 0.654 4.994 4.340 -0.000 0.000 0.262 44 L C -0.553 175.978 176.870 -0.565 0.000 0.974 44 L CA -0.969 53.586 54.840 -0.475 0.000 0.822 44 L CB 2.823 44.547 42.059 -0.558 0.000 1.339 44 L HN 0.644 nan 8.230 nan 0.000 0.409 45 K N 2.447 122.448 120.400 -0.665 0.000 2.376 45 K HA 0.629 4.949 4.320 -0.000 0.000 0.257 45 K C -1.782 174.412 176.600 -0.676 0.000 0.939 45 K CA -0.425 55.557 56.287 -0.508 0.000 0.809 45 K CB 1.205 33.547 32.500 -0.262 0.000 1.121 45 K HN 0.305 nan 8.250 nan 0.000 0.425 46 F N 4.703 124.514 119.950 -0.232 0.000 2.469 46 F HA 0.509 5.036 4.527 -0.000 0.000 0.332 46 F C 0.063 175.779 175.800 -0.141 0.000 1.103 46 F CA -0.812 57.033 58.000 -0.258 0.000 0.979 46 F CB 1.343 40.081 39.000 -0.436 0.000 1.137 46 F HN 0.225 nan 8.300 nan 0.000 0.463 47 I N 2.550 123.236 120.570 0.193 0.000 2.465 47 I HA 0.243 4.413 4.170 -0.000 0.000 0.291 47 I C -0.780 175.573 176.117 0.393 0.000 1.014 47 I CA -0.787 60.665 61.300 0.253 0.000 1.093 47 I CB 1.808 39.876 38.000 0.113 0.000 1.267 47 I HN 0.598 nan 8.210 nan 0.000 0.431 48 C N 5.289 124.902 119.300 0.523 0.000 2.555 48 C HA 0.197 4.657 4.460 -0.000 0.000 0.385 48 C C 1.798 176.930 174.990 0.237 0.000 1.296 48 C CA -0.057 59.190 59.018 0.382 0.000 1.757 48 C CB -0.626 27.304 27.740 0.316 0.000 2.445 48 C HN 0.961 nan 8.230 nan 0.000 0.571 49 T N 0.693 115.360 114.554 0.190 0.000 3.107 49 T HA -0.005 4.345 4.350 -0.000 0.000 0.249 49 T C 1.051 175.816 174.700 0.108 0.000 1.096 49 T CA 0.945 63.121 62.100 0.128 0.000 1.012 49 T CB -0.357 68.572 68.868 0.102 0.000 0.977 49 T HN 0.843 nan 8.240 nan 0.000 0.527 50 T N -2.094 112.536 114.554 0.126 0.000 3.129 50 T HA 0.635 4.985 4.350 -0.000 0.000 0.267 50 T C 1.283 176.036 174.700 0.089 0.000 1.018 50 T CA 0.070 62.233 62.100 0.104 0.000 0.903 50 T CB 0.198 69.141 68.868 0.125 0.000 1.067 50 T HN 0.805 nan 8.240 nan 0.000 0.549 51 G N 1.967 110.822 108.800 0.092 0.000 2.715 51 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.221 51 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.221 51 G C -0.788 174.152 174.900 0.066 0.000 1.204 51 G CA -0.441 44.700 45.100 0.070 0.000 1.063 51 G HN 0.625 nan 8.290 nan 0.000 0.586 52 K N 0.634 121.045 120.400 0.020 0.000 2.276 52 K HA 0.555 4.875 4.320 -0.000 0.000 0.283 52 K C 0.027 176.566 176.600 -0.101 0.000 1.044 52 K CA -0.686 55.585 56.287 -0.027 0.000 0.944 52 K CB 0.881 33.342 32.500 -0.066 0.000 1.012 52 K HN 0.553 nan 8.250 nan 0.000 0.472 53 L N 7.796 128.905 121.223 -0.190 0.000 2.462 53 L HA 0.142 4.482 4.340 -0.000 0.000 0.272 53 L C -1.777 174.853 176.870 -0.399 0.000 1.166 53 L CA -1.070 53.493 54.840 -0.462 0.000 0.880 53 L CB 0.933 42.477 42.059 -0.858 0.000 1.142 53 L HN 0.668 nan 8.230 nan 0.000 0.473 54 P HA 0.021 nan 4.420 nan 0.000 0.249 54 P C -0.380 176.606 177.300 -0.523 0.000 1.229 54 P CA 0.422 63.282 63.100 -0.400 0.000 0.788 54 P CB 0.131 31.580 31.700 -0.419 0.000 1.072 55 V N -4.932 114.576 119.914 -0.677 0.000 3.074 55 V HA 0.732 4.852 4.120 -0.000 0.000 0.314 55 V C -3.173 172.583 176.094 -0.563 0.000 1.117 55 V CA -3.364 58.513 62.300 -0.705 0.000 1.014 55 V CB 1.482 32.949 31.823 -0.592 0.000 1.057 55 V HN -0.342 nan 8.190 nan 0.000 0.438 56 P HA 0.255 nan 4.420 nan 0.000 0.276 56 P C -0.125 177.126 177.300 -0.081 0.000 1.230 56 P CA 0.082 63.087 63.100 -0.157 0.000 0.776 56 P CB 0.486 32.116 31.700 -0.118 0.000 0.888 57 W N 4.217 125.589 121.300 0.120 0.000 2.305 57 W HA -0.170 4.490 4.660 -0.000 0.000 0.308 57 W C -0.666 175.929 176.519 0.127 0.000 1.226 57 W CA 1.557 59.001 57.345 0.166 0.000 1.253 57 W CB -2.508 27.140 29.460 0.313 0.000 1.146 57 W HN 0.534 nan 8.180 nan 0.000 0.507 58 P HA -0.170 nan 4.420 nan 0.000 0.220 58 P C 1.569 179.066 177.300 0.328 0.000 1.148 58 P CA 2.611 65.922 63.100 0.350 0.000 0.803 58 P CB -0.535 31.351 31.700 0.309 0.000 0.782 59 T N -3.836 110.779 114.554 0.102 0.000 3.072 59 T HA -0.005 4.345 4.350 -0.000 0.000 0.266 59 T C 1.410 176.306 174.700 0.326 0.000 1.127 59 T CA 0.799 63.010 62.100 0.184 0.000 1.107 59 T CB -0.892 68.018 68.868 0.070 0.000 0.910 59 T HN 0.085 nan 8.240 nan 0.000 0.513 60 L N 0.226 121.507 121.223 0.096 0.000 2.693 60 L HA 0.281 4.621 4.340 -0.000 0.000 0.235 60 L C 2.361 179.022 176.870 -0.348 0.000 1.127 60 L CA -0.161 54.514 54.840 -0.275 0.000 0.914 60 L CB 0.026 41.651 42.059 -0.722 0.000 1.193 60 L HN 0.099 nan 8.230 nan 0.000 0.502 61 V N 0.676 120.602 119.914 0.021 0.000 2.252 61 V HA -0.338 3.782 4.120 -0.000 0.000 0.249 61 V C 2.780 178.897 176.094 0.039 0.000 1.056 61 V CA 2.830 65.138 62.300 0.014 0.000 1.022 61 V CB -0.898 30.823 31.823 -0.171 0.000 0.641 61 V HN 0.685 nan 8.190 nan 0.000 0.445 62 T N -3.458 111.190 114.554 0.158 0.000 2.915 62 T HA -0.169 4.180 4.350 -0.000 0.000 0.269 62 T C 1.711 176.521 174.700 0.184 0.000 1.071 62 T CA 1.826 64.054 62.100 0.212 0.000 1.132 62 T CB -0.523 68.582 68.868 0.395 0.000 0.878 62 T HN 0.472 nan 8.240 nan 0.000 0.479 63 T N 1.396 115.998 114.554 0.081 0.000 2.770 63 T HA 0.213 4.563 4.350 -0.000 0.000 0.263 63 T C 0.517 175.259 174.700 0.069 0.000 1.039 63 T CA 0.371 62.486 62.100 0.024 0.000 1.142 63 T CB -0.382 68.412 68.868 -0.123 0.000 0.868 63 T HN 0.276 nan 8.240 nan 0.000 0.435 69 Q N 0.381 120.147 119.800 -0.058 0.000 2.515 69 Q HA -0.038 4.302 4.340 -0.000 0.000 0.212 69 Q C 2.065 177.733 176.000 -0.552 0.000 0.970 69 Q CA 1.539 57.066 55.803 -0.460 0.000 0.941 69 Q CB 0.045 28.188 28.738 -0.991 0.000 0.998 69 Q HN 1.123 nan 8.270 nan 0.000 0.518 70 C N -1.401 117.749 119.300 -0.250 0.000 2.430 70 C HA -0.016 4.444 4.460 -0.000 0.000 0.288 70 C C 1.562 176.148 174.990 -0.673 0.000 1.448 70 C CA -0.224 58.558 59.018 -0.394 0.000 1.784 70 C CB -1.370 26.137 27.740 -0.388 0.000 1.776 70 C HN 0.261 nan 8.230 nan 0.000 0.547 71 F N 1.893 121.759 119.950 -0.139 0.000 2.732 71 F HA 0.229 4.756 4.527 -0.000 0.000 0.303 71 F C 1.537 177.322 175.800 -0.024 0.000 1.110 71 F CA -0.074 57.903 58.000 -0.038 0.000 1.355 71 F CB -0.453 38.575 39.000 0.047 0.000 1.081 71 F HN 0.015 nan 8.300 nan 0.000 0.565 72 S N 1.028 116.764 115.700 0.061 0.000 2.560 72 S HA 0.036 4.506 4.470 -0.000 0.000 0.284 72 S C 0.573 175.246 174.600 0.123 0.000 1.327 72 S CA -0.482 57.759 58.200 0.068 0.000 1.055 72 S CB 0.420 63.649 63.200 0.048 0.000 0.868 72 S HN 0.281 nan 8.310 nan 0.000 0.506 73 R N 2.322 122.862 120.500 0.067 0.000 2.242 73 R HA 0.148 4.487 4.340 -0.000 0.000 0.334 73 R C -1.502 174.788 176.300 -0.016 0.000 1.071 73 R CA -0.168 55.969 56.100 0.062 0.000 0.922 73 R CB 0.055 30.386 30.300 0.053 0.000 1.023 73 R HN 0.556 nan 8.270 nan 0.000 0.458 74 Y N 6.517 126.793 120.300 -0.041 0.000 2.383 74 Y HA 0.269 4.819 4.550 -0.000 0.000 0.344 74 Y C -1.728 174.114 175.900 -0.096 0.000 0.986 74 Y CA -2.295 55.760 58.100 -0.076 0.000 1.175 74 Y CB 1.132 39.547 38.460 -0.074 0.000 1.152 74 Y HN 0.592 nan 8.280 nan 0.000 0.511 75 P HA -0.086 nan 4.420 nan 0.000 0.266 75 P C 0.518 177.780 177.300 -0.064 0.000 1.193 75 P CA 0.311 63.374 63.100 -0.061 0.000 0.770 75 P CB 0.858 32.487 31.700 -0.119 0.000 0.836 76 D N 1.275 121.688 120.400 0.021 0.000 2.133 76 D HA -0.269 4.371 4.640 -0.000 0.000 0.195 76 D C 1.546 177.863 176.300 0.028 0.000 0.997 76 D CA 1.412 55.432 54.000 0.032 0.000 0.840 76 D CB -0.239 40.597 40.800 0.059 0.000 0.947 76 D HN 0.577 nan 8.370 nan 0.000 0.452 77 H N -0.646 118.445 119.070 0.035 0.000 2.545 77 H HA -0.007 4.549 4.556 -0.000 0.000 0.282 77 H C 1.231 176.605 175.328 0.077 0.000 1.020 77 H CA 0.668 56.739 56.048 0.039 0.000 1.243 77 H CB -0.327 29.452 29.762 0.028 0.000 1.377 77 H HN 0.328 nan 8.280 nan 0.000 0.581 78 M N 0.453 119.837 119.600 -0.360 0.000 2.356 78 M HA 0.118 4.598 4.480 -0.000 0.000 0.262 78 M C 1.252 177.594 176.300 0.070 0.000 1.097 78 M CA -0.217 55.029 55.300 -0.089 0.000 0.991 78 M CB 0.598 33.058 32.600 -0.233 0.000 1.450 78 M HN -0.049 nan 8.290 nan 0.000 0.495 79 K N 1.217 121.605 120.400 -0.020 0.000 2.211 79 K HA -0.139 4.181 4.320 -0.000 0.000 0.204 79 K C 1.746 178.242 176.600 -0.175 0.000 1.047 79 K CA 1.204 57.450 56.287 -0.070 0.000 0.935 79 K CB -0.340 32.125 32.500 -0.058 0.000 0.728 79 K HN 0.537 nan 8.250 nan 0.000 0.452 80 R N 0.267 120.631 120.500 -0.226 0.000 2.316 80 R HA -0.029 4.311 4.340 -0.000 0.000 0.202 80 R C 0.932 176.958 176.300 -0.456 0.000 1.029 80 R CA 1.009 56.907 56.100 -0.337 0.000 1.018 80 R CB -0.250 29.832 30.300 -0.363 0.000 0.888 80 R HN 0.254 nan 8.270 nan 0.000 0.471 81 H N -0.219 118.746 119.070 -0.174 0.000 2.549 81 H HA 0.087 4.643 4.556 -0.000 0.000 0.279 81 H C -0.359 174.778 175.328 -0.319 0.000 1.018 81 H CA -0.187 55.747 56.048 -0.189 0.000 1.175 81 H CB 0.345 29.951 29.762 -0.261 0.000 1.485 81 H HN 0.209 nan 8.280 nan 0.000 0.543 82 D N 1.024 121.110 120.400 -0.522 0.000 2.517 82 D HA -0.060 4.580 4.640 -0.000 0.000 0.220 82 D C 1.043 177.116 176.300 -0.377 0.000 1.158 82 D CA -0.487 52.990 54.000 -0.872 0.000 0.992 82 D CB -0.442 39.721 40.800 -1.062 0.000 1.058 82 D HN 0.105 nan 8.370 nan 0.000 0.516 83 F N 3.177 122.876 119.950 -0.419 0.000 2.134 83 F HA -0.156 4.371 4.527 -0.000 0.000 0.299 83 F C 1.178 176.759 175.800 -0.364 0.000 1.097 83 F CA 1.374 59.123 58.000 -0.418 0.000 1.264 83 F CB -0.219 38.449 39.000 -0.554 0.000 1.001 83 F HN 0.198 nan 8.300 nan 0.000 0.479 84 F N 1.126 120.913 119.950 -0.271 0.000 2.102 84 F HA -0.144 4.383 4.527 -0.000 0.000 0.298 84 F C 2.381 178.020 175.800 -0.268 0.000 1.105 84 F CA 1.794 59.611 58.000 -0.304 0.000 1.239 84 F CB -0.985 37.963 39.000 -0.087 0.000 0.991 84 F HN -0.140 nan 8.300 nan 0.000 0.474 85 K N 0.196 120.501 120.400 -0.159 0.000 2.155 85 K HA -0.101 4.219 4.320 -0.000 0.000 0.203 85 K C 2.262 178.797 176.600 -0.108 0.000 1.052 85 K CA 1.388 57.551 56.287 -0.205 0.000 0.948 85 K CB -0.409 31.892 32.500 -0.333 0.000 0.728 85 K HN 0.311 nan 8.250 nan 0.000 0.448 86 S N 0.926 116.488 115.700 -0.229 0.000 2.442 86 S HA -0.092 4.378 4.470 -0.000 0.000 0.236 86 S C 2.043 176.526 174.600 -0.194 0.000 1.007 86 S CA 0.971 59.050 58.200 -0.202 0.000 0.965 86 S CB -0.131 62.932 63.200 -0.229 0.000 0.773 86 S HN 0.268 nan 8.310 nan 0.000 0.504 87 A N 0.915 123.564 122.820 -0.285 0.000 2.208 87 A HA 0.417 4.737 4.320 -0.000 0.000 0.209 87 A C 0.971 178.561 177.584 0.010 0.000 1.161 87 A CA 0.075 52.005 52.037 -0.179 0.000 0.782 87 A CB -0.301 18.530 19.000 -0.282 0.000 0.816 87 A HN 0.491 nan 8.150 nan 0.000 0.477 88 M N 0.011 119.658 119.600 0.079 0.000 2.288 88 M HA 0.243 4.723 4.480 -0.000 0.000 0.334 88 M C -1.715 174.628 176.300 0.073 0.000 1.150 88 M CA -2.347 53.063 55.300 0.183 0.000 1.118 88 M CB 0.286 33.146 32.600 0.433 0.000 1.501 88 M HN -0.041 nan 8.290 nan 0.000 0.462 89 P HA 0.056 nan 4.420 nan 0.000 0.240 89 P C 0.607 178.002 177.300 0.158 0.000 1.190 89 P CA 0.826 64.009 63.100 0.138 0.000 0.781 89 P CB 0.243 31.907 31.700 -0.061 0.000 0.931 90 E N 0.259 120.509 120.200 0.084 0.000 2.153 90 E HA 0.086 4.436 4.350 -0.000 0.000 0.194 90 E C 1.143 177.782 176.600 0.066 0.000 0.988 90 E CA 0.871 57.311 56.400 0.067 0.000 0.811 90 E CB -0.349 29.380 29.700 0.048 0.000 0.746 90 E HN 0.285 nan 8.360 nan 0.000 0.466 91 G N -0.074 108.768 108.800 0.071 0.000 2.582 91 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.222 91 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.222 91 G C -1.101 173.852 174.900 0.089 0.000 1.311 91 G CA -0.408 44.695 45.100 0.004 0.000 0.915 91 G HN 0.235 nan 8.290 nan 0.000 0.528 92 Y N -3.034 117.331 120.300 0.109 0.000 2.588 92 Y HA 0.761 5.311 4.550 -0.000 0.000 0.343 92 Y C -0.092 175.901 175.900 0.156 0.000 1.065 92 Y CA -1.603 56.593 58.100 0.159 0.000 1.038 92 Y CB 1.131 39.747 38.460 0.259 0.000 1.297 92 Y HN 0.721 nan 8.280 nan 0.000 0.467 93 V N 2.697 122.835 119.914 0.374 0.000 2.465 93 V HA 0.327 4.447 4.120 -0.000 0.000 0.279 93 V C -0.406 175.905 176.094 0.362 0.000 1.045 93 V CA -0.449 62.018 62.300 0.277 0.000 0.938 93 V CB 1.152 33.083 31.823 0.181 0.000 0.986 93 V HN 0.842 nan 8.190 nan 0.000 0.467 94 Q N 3.773 123.770 119.800 0.329 0.000 2.333 94 Q HA 0.489 4.829 4.340 -0.000 0.000 0.268 94 Q C -0.901 175.209 176.000 0.183 0.000 1.007 94 Q CA -0.475 55.505 55.803 0.295 0.000 0.810 94 Q CB 1.552 30.527 28.738 0.396 0.000 1.264 94 Q HN 0.808 nan 8.270 nan 0.000 0.452 95 E N 3.188 123.464 120.200 0.127 0.000 2.199 95 E HA 0.533 4.883 4.350 -0.000 0.000 0.269 95 E C -1.018 175.626 176.600 0.074 0.000 0.899 95 E CA -0.759 55.704 56.400 0.105 0.000 0.772 95 E CB 1.973 31.738 29.700 0.108 0.000 1.155 95 E HN 0.427 nan 8.360 nan 0.000 0.408 96 R N 1.034 121.591 120.500 0.093 0.000 2.795 96 R HA 0.515 4.855 4.340 -0.000 0.000 0.275 96 R C -1.022 175.342 176.300 0.107 0.000 0.981 96 R CA -0.839 55.307 56.100 0.076 0.000 0.917 96 R CB 2.411 32.747 30.300 0.059 0.000 1.202 96 R HN 0.386 nan 8.270 nan 0.000 0.469 97 T N 2.610 117.236 114.554 0.120 0.000 2.786 97 T HA 0.494 4.844 4.350 -0.000 0.000 0.283 97 T C -0.087 174.542 174.700 -0.119 0.000 0.992 97 T CA -0.453 61.674 62.100 0.045 0.000 0.954 97 T CB 0.766 69.667 68.868 0.056 0.000 0.934 97 T HN 0.304 nan 8.240 nan 0.000 0.440 98 I N 2.782 123.232 120.570 -0.199 0.000 2.382 98 I HA 0.309 4.479 4.170 -0.000 0.000 0.285 98 I C 0.075 175.902 176.117 -0.484 0.000 1.007 98 I CA -0.522 60.462 61.300 -0.527 0.000 1.142 98 I CB 1.496 39.094 38.000 -0.670 0.000 1.289 98 I HN 0.486 nan 8.210 nan 0.000 0.453 99 S N 6.398 121.809 115.700 -0.481 0.000 2.448 99 S HA 0.500 4.970 4.470 -0.000 0.000 0.320 99 S C -0.428 173.928 174.600 -0.406 0.000 1.071 99 S CA -0.481 57.517 58.200 -0.337 0.000 1.113 99 S CB 0.241 63.316 63.200 -0.208 0.000 0.972 99 S HN 0.244 nan 8.310 nan 0.000 0.465 100 F N 2.566 122.395 119.950 -0.201 0.000 2.420 100 F HA 0.335 4.862 4.527 -0.000 0.000 0.352 100 F C 0.742 176.471 175.800 -0.118 0.000 1.108 100 F CA -0.900 57.024 58.000 -0.127 0.000 1.162 100 F CB 0.632 39.574 39.000 -0.095 0.000 1.118 100 F HN 0.298 nan 8.300 nan 0.000 0.510 101 K N 3.408 123.850 120.400 0.070 0.000 2.472 101 K HA -0.023 4.297 4.320 -0.000 0.000 0.280 101 K C 0.204 176.817 176.600 0.023 0.000 1.028 101 K CA 0.457 56.756 56.287 0.019 0.000 1.045 101 K CB -0.052 32.459 32.500 0.019 0.000 0.902 101 K HN 0.642 nan 8.250 nan 0.000 0.478 102 D N 1.701 122.093 120.400 -0.013 0.000 3.012 102 D HA -0.220 4.420 4.640 -0.000 0.000 0.222 102 D C -0.439 175.841 176.300 -0.033 0.000 1.167 102 D CA 1.469 55.457 54.000 -0.021 0.000 0.854 102 D CB -0.577 40.219 40.800 -0.005 0.000 1.107 102 D HN 0.724 nan 8.370 nan 0.000 0.421 103 D N -2.037 118.326 120.400 -0.061 0.000 3.009 103 D HA 0.563 5.203 4.640 -0.000 0.000 0.318 103 D C 0.739 176.830 176.300 -0.349 0.000 1.273 103 D CA 0.234 54.153 54.000 -0.136 0.000 1.001 103 D CB 0.648 41.418 40.800 -0.049 0.000 1.411 103 D HN -0.002 nan 8.370 nan 0.000 0.577 104 G N -0.746 107.526 108.800 -0.881 0.000 2.553 104 G HA2 0.454 4.414 3.960 -0.000 0.000 0.278 104 G HA3 0.454 4.414 3.960 -0.000 0.000 0.278 104 G C -0.431 173.860 174.900 -1.014 0.000 1.349 104 G CA -0.228 44.007 45.100 -1.442 0.000 1.037 104 G HN 0.657 nan 8.290 nan 0.000 0.508 105 N N -2.805 115.525 118.700 -0.618 0.000 2.242 105 N HA 0.467 5.207 4.740 -0.000 0.000 0.292 105 N C -1.767 173.969 175.510 0.377 0.000 1.125 105 N CA -0.852 52.169 53.050 -0.049 0.000 0.783 105 N CB 1.586 40.032 38.487 -0.069 0.000 1.558 105 N HN 0.325 nan 8.380 nan 0.000 0.472 106 Y N 0.217 120.718 120.300 0.335 0.000 2.334 106 Y HA 0.481 5.031 4.550 -0.000 0.000 0.328 106 Y C 0.151 176.112 175.900 0.101 0.000 1.130 106 Y CA -0.958 57.293 58.100 0.251 0.000 1.163 106 Y CB 1.403 40.004 38.460 0.234 0.000 1.207 106 Y HN 0.393 nan 8.280 nan 0.000 0.471 107 K N 1.839 122.387 120.400 0.248 0.000 2.323 107 K HA 0.546 4.866 4.320 -0.000 0.000 0.259 107 K C -0.667 175.997 176.600 0.107 0.000 0.947 107 K CA -0.705 55.668 56.287 0.142 0.000 0.819 107 K CB 1.788 34.350 32.500 0.103 0.000 1.109 107 K HN 0.763 nan 8.250 nan 0.000 0.429 108 T N -0.065 114.546 114.554 0.096 0.000 2.876 108 T HA 0.493 4.843 4.350 -0.000 0.000 0.289 108 T C -0.567 174.181 174.700 0.080 0.000 1.014 108 T CA -1.011 61.131 62.100 0.071 0.000 0.986 108 T CB 1.912 70.823 68.868 0.071 0.000 1.021 108 T HN 0.550 nan 8.240 nan 0.000 0.458 109 R N 1.394 121.935 120.500 0.068 0.000 2.513 109 R HA 0.719 5.059 4.340 -0.000 0.000 0.301 109 R C -1.453 174.896 176.300 0.082 0.000 0.968 109 R CA -0.636 55.512 56.100 0.080 0.000 0.872 109 R CB 1.508 31.849 30.300 0.068 0.000 1.177 109 R HN 0.990 nan 8.270 nan 0.000 0.444 110 A N 3.719 126.604 122.820 0.108 0.000 2.435 110 A HA 0.508 4.828 4.320 -0.000 0.000 0.304 110 A C -1.229 176.416 177.584 0.103 0.000 1.064 110 A CA -0.779 51.322 52.037 0.106 0.000 0.727 110 A CB 1.685 20.765 19.000 0.134 0.000 1.284 110 A HN 0.776 nan 8.150 nan 0.000 0.415 111 E N 0.766 121.003 120.200 0.063 0.000 2.158 111 E HA 0.511 4.861 4.350 -0.000 0.000 0.271 111 E C -1.350 175.222 176.600 -0.046 0.000 0.911 111 E CA -0.719 55.696 56.400 0.024 0.000 0.767 111 E CB 2.236 31.951 29.700 0.025 0.000 1.120 111 E HN 0.326 nan 8.360 nan 0.000 0.405 112 V N 4.358 124.157 119.914 -0.192 0.000 2.378 112 V HA 0.425 4.544 4.120 -0.000 0.000 0.288 112 V C -0.170 175.717 176.094 -0.347 0.000 1.016 112 V CA -0.555 61.551 62.300 -0.323 0.000 0.840 112 V CB 0.747 32.204 31.823 -0.611 0.000 0.994 112 V HN 0.699 nan 8.190 nan 0.000 0.431 113 K N 3.319 123.597 120.400 -0.204 0.000 2.615 113 K HA 0.586 4.906 4.320 -0.000 0.000 0.291 113 K C -1.600 174.927 176.600 -0.123 0.000 1.017 113 K CA -0.940 55.282 56.287 -0.107 0.000 0.882 113 K CB 1.430 33.916 32.500 -0.023 0.000 1.522 113 K HN 0.194 nan 8.250 nan 0.000 0.412 114 F N 1.468 121.401 119.950 -0.029 0.000 2.412 114 F HA 0.233 4.760 4.527 -0.000 0.000 0.348 114 F C 0.354 176.142 175.800 -0.020 0.000 1.102 114 F CA 0.097 58.079 58.000 -0.029 0.000 1.196 114 F CB 1.098 40.064 39.000 -0.056 0.000 1.144 114 F HN 0.298 nan 8.300 nan 0.000 0.541 115 E N 2.906 123.190 120.200 0.140 0.000 2.149 115 E HA 0.376 4.726 4.350 -0.000 0.000 0.255 115 E C 0.675 177.342 176.600 0.111 0.000 0.888 115 E CA -0.002 56.455 56.400 0.095 0.000 0.742 115 E CB 1.180 30.907 29.700 0.044 0.000 1.164 115 E HN 0.821 nan 8.360 nan 0.000 0.422 116 G N 4.656 113.516 108.800 0.100 0.000 2.561 116 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.289 116 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.289 116 G C 0.315 175.293 174.900 0.129 0.000 1.169 116 G CA 0.316 45.460 45.100 0.074 0.000 0.980 116 G HN 0.536 nan 8.290 nan 0.000 0.550 117 D N 1.409 121.879 120.400 0.115 0.000 2.342 117 D HA 0.267 4.907 4.640 -0.000 0.000 0.221 117 D C 0.658 177.123 176.300 0.275 0.000 1.101 117 D CA 0.879 54.972 54.000 0.154 0.000 0.837 117 D CB 0.281 41.112 40.800 0.051 0.000 0.938 117 D HN 0.312 nan 8.370 nan 0.000 0.508 118 T N 1.587 116.274 114.554 0.222 0.000 2.794 118 T HA 0.232 4.582 4.350 -0.000 0.000 0.280 118 T C -0.085 174.545 174.700 -0.116 0.000 0.987 118 T CA -0.619 61.526 62.100 0.075 0.000 0.993 118 T CB 2.132 71.018 68.868 0.030 0.000 0.939 118 T HN -0.074 nan 8.240 nan 0.000 0.449 119 L N 5.380 126.430 121.223 -0.288 0.000 2.281 119 L HA 0.516 4.856 4.340 -0.000 0.000 0.285 119 L C -0.870 175.894 176.870 -0.177 0.000 1.074 119 L CA -0.158 54.373 54.840 -0.514 0.000 0.817 119 L CB 0.492 42.344 42.059 -0.346 0.000 1.168 119 L HN 0.397 nan 8.230 nan 0.000 0.434 120 V N 5.444 125.258 119.914 -0.167 0.000 2.513 120 V HA 0.388 4.508 4.120 -0.000 0.000 0.299 120 V C -0.096 175.978 176.094 -0.034 0.000 1.035 120 V CA -0.851 61.413 62.300 -0.060 0.000 0.889 120 V CB 1.943 33.742 31.823 -0.039 0.000 0.988 120 V HN 0.784 nan 8.190 nan 0.000 0.440 121 N N 4.084 122.802 118.700 0.030 0.000 2.564 121 N HA 0.379 5.119 4.740 -0.000 0.000 0.248 121 N C -0.624 174.939 175.510 0.088 0.000 0.986 121 N CA -0.489 52.601 53.050 0.067 0.000 0.921 121 N CB 0.881 39.450 38.487 0.137 0.000 1.136 121 N HN 0.578 nan 8.380 nan 0.000 0.509 122 R N 3.381 123.919 120.500 0.063 0.000 2.255 122 R HA 0.538 4.878 4.340 -0.000 0.000 0.326 122 R C -0.424 175.921 176.300 0.075 0.000 0.986 122 R CA -0.491 55.649 56.100 0.066 0.000 0.847 122 R CB 1.099 31.424 30.300 0.042 0.000 1.111 122 R HN 0.500 nan 8.270 nan 0.000 0.452 123 I N 1.895 122.516 120.570 0.085 0.000 2.509 123 I HA 0.290 4.460 4.170 -0.000 0.000 0.293 123 I C -0.216 175.918 176.117 0.029 0.000 1.020 123 I CA -0.860 60.485 61.300 0.075 0.000 1.088 123 I CB 2.162 40.228 38.000 0.109 0.000 1.267 123 I HN 0.291 nan 8.210 nan 0.000 0.430 124 E N 6.157 126.364 120.200 0.011 0.000 2.171 124 E HA 0.571 4.921 4.350 -0.000 0.000 0.271 124 E C -1.227 175.348 176.600 -0.043 0.000 0.916 124 E CA -0.657 55.725 56.400 -0.029 0.000 0.774 124 E CB 3.013 32.704 29.700 -0.015 0.000 1.128 124 E HN 0.483 nan 8.360 nan 0.000 0.403 125 L N 2.322 123.480 121.223 -0.108 0.000 2.385 125 L HA 0.550 4.890 4.340 -0.000 0.000 0.273 125 L C -1.156 175.647 176.870 -0.111 0.000 0.990 125 L CA -0.782 53.987 54.840 -0.118 0.000 0.821 125 L CB 1.599 43.529 42.059 -0.216 0.000 1.279 125 L HN 0.240 nan 8.230 nan 0.000 0.412 126 K N 3.186 123.576 120.400 -0.017 0.000 2.426 126 K HA 0.739 5.059 4.320 -0.000 0.000 0.254 126 K C -0.819 175.880 176.600 0.165 0.000 0.936 126 K CA -0.317 55.993 56.287 0.039 0.000 0.801 126 K CB 2.030 34.559 32.500 0.047 0.000 1.139 126 K HN 0.670 nan 8.250 nan 0.000 0.424 127 G N 4.750 113.689 108.800 0.231 0.000 2.470 127 G HA2 0.671 4.631 3.960 -0.000 0.000 0.320 127 G HA3 0.671 4.631 3.960 -0.000 0.000 0.320 127 G C -0.782 174.384 174.900 0.443 0.000 1.245 127 G CA -0.794 44.619 45.100 0.522 0.000 0.935 127 G HN 0.726 nan 8.290 nan 0.000 0.476 128 I N -1.261 119.562 120.570 0.422 0.000 3.074 128 I HA 0.657 4.827 4.170 -0.000 0.000 0.310 128 I C -0.533 175.640 176.117 0.093 0.000 1.153 128 I CA -1.021 60.422 61.300 0.238 0.000 0.993 128 I CB 2.654 40.721 38.000 0.111 0.000 1.237 128 I HN 0.442 nan 8.210 nan 0.000 0.443 129 D N 1.176 121.613 120.400 0.062 0.000 2.945 129 D HA -0.198 4.442 4.640 -0.000 0.000 0.225 129 D C -0.552 175.668 176.300 -0.133 0.000 1.158 129 D CA 1.142 55.113 54.000 -0.049 0.000 0.805 129 D CB -1.344 39.391 40.800 -0.109 0.000 1.098 129 D HN 0.446 nan 8.370 nan 0.000 0.426 130 F N 0.734 120.694 119.950 0.016 0.000 2.382 130 F HA 0.239 4.766 4.527 -0.000 0.000 0.331 130 F C 1.652 177.445 175.800 -0.012 0.000 1.121 130 F CA -0.058 57.934 58.000 -0.014 0.000 1.183 130 F CB 0.699 39.682 39.000 -0.028 0.000 1.207 130 F HN -0.414 nan 8.300 nan 0.000 0.555 131 K N 2.149 122.644 120.400 0.158 0.000 2.258 131 K HA 0.091 4.411 4.320 -0.000 0.000 0.284 131 K C 0.708 177.358 176.600 0.082 0.000 1.051 131 K CA -0.452 55.887 56.287 0.087 0.000 0.923 131 K CB 1.036 33.561 32.500 0.042 0.000 1.046 131 K HN 0.559 nan 8.250 nan 0.000 0.474 132 E N 1.541 121.783 120.200 0.069 0.000 2.265 132 E HA -0.212 4.138 4.350 -0.000 0.000 0.196 132 E C 0.768 177.375 176.600 0.013 0.000 0.996 132 E CA 1.394 57.821 56.400 0.044 0.000 0.832 132 E CB 0.144 29.881 29.700 0.061 0.000 0.756 132 E HN 0.601 nan 8.360 nan 0.000 0.491 133 D N 0.019 120.429 120.400 0.017 0.000 2.339 133 D HA 0.039 4.678 4.640 -0.000 0.000 0.217 133 D C 0.733 177.033 176.300 0.001 0.000 1.050 133 D CA 0.172 54.177 54.000 0.008 0.000 0.856 133 D CB 0.168 40.975 40.800 0.012 0.000 0.922 133 D HN 0.072 nan 8.370 nan 0.000 0.518 134 G N -0.667 108.132 108.800 -0.001 0.000 2.543 134 G HA2 0.012 3.972 3.960 -0.000 0.000 0.290 134 G HA3 0.012 3.972 3.960 -0.000 0.000 0.290 134 G C 0.903 175.779 174.900 -0.041 0.000 1.310 134 G CA -0.471 44.625 45.100 -0.006 0.000 1.025 134 G HN 0.041 nan 8.290 nan 0.000 0.502 135 N N -0.804 117.869 118.700 -0.044 0.000 2.309 135 N HA -0.086 4.654 4.740 -0.000 0.000 0.182 135 N C 2.018 177.427 175.510 -0.168 0.000 1.018 135 N CA 0.717 53.725 53.050 -0.070 0.000 0.876 135 N CB -0.046 38.421 38.487 -0.033 0.000 0.972 135 N HN 0.375 nan 8.380 nan 0.000 0.434 136 I N 0.592 121.022 120.570 -0.233 0.000 2.272 136 I HA -0.066 4.104 4.170 -0.000 0.000 0.235 136 I C 2.142 177.959 176.117 -0.500 0.000 1.071 136 I CA 0.593 61.636 61.300 -0.429 0.000 1.374 136 I CB -0.461 37.184 38.000 -0.593 0.000 1.121 136 I HN -0.048 nan 8.210 nan 0.000 0.420 137 L N 0.335 121.334 121.223 -0.373 0.000 2.275 137 L HA -0.051 4.289 4.340 -0.000 0.000 0.215 137 L C 2.137 178.845 176.870 -0.270 0.000 1.119 137 L CA 1.090 55.710 54.840 -0.366 0.000 0.790 137 L CB -0.865 41.077 42.059 -0.194 0.000 0.919 137 L HN 0.417 nan 8.230 nan 0.000 0.443 138 G N -2.752 105.942 108.800 -0.177 0.000 2.985 138 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.209 138 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.209 138 G C 0.316 175.225 174.900 0.016 0.000 1.165 138 G CA -0.280 44.787 45.100 -0.054 0.000 0.776 138 G HN 0.542 nan 8.290 nan 0.000 0.541 139 H N -0.237 118.763 119.070 -0.116 0.000 2.672 139 H HA -0.115 4.441 4.556 -0.000 0.000 0.325 139 H C 0.619 175.918 175.328 -0.048 0.000 1.158 139 H CA 1.276 57.268 56.048 -0.094 0.000 1.134 139 H CB -1.111 28.596 29.762 -0.091 0.000 1.553 139 H HN 0.500 nan 8.280 nan 0.000 0.419 140 K N 0.347 120.755 120.400 0.013 0.000 2.373 140 K HA 0.175 4.495 4.320 -0.000 0.000 0.202 140 K C 0.377 176.999 176.600 0.037 0.000 1.025 140 K CA -0.252 56.052 56.287 0.028 0.000 1.115 140 K CB 0.928 33.434 32.500 0.011 0.000 0.858 140 K HN -0.047 nan 8.250 nan 0.000 0.525 141 L N 2.025 123.268 121.223 0.033 0.000 2.350 141 L HA 0.126 4.466 4.340 -0.000 0.000 0.275 141 L C 0.467 177.406 176.870 0.115 0.000 1.099 141 L CA 0.031 54.906 54.840 0.057 0.000 0.808 141 L CB 0.785 42.848 42.059 0.007 0.000 1.149 141 L HN 0.037 nan 8.230 nan 0.000 0.442 142 E N 0.906 121.181 120.200 0.125 0.000 2.390 142 E HA -0.059 4.291 4.350 -0.000 0.000 0.261 142 E C -1.010 175.726 176.600 0.226 0.000 1.076 142 E CA -0.109 56.386 56.400 0.158 0.000 0.905 142 E CB 0.470 30.246 29.700 0.127 0.000 0.984 142 E HN 0.383 nan 8.360 nan 0.000 0.427 143 Y N 4.121 124.490 120.300 0.115 0.000 2.735 143 Y HA 0.090 4.640 4.550 -0.000 0.000 0.354 143 Y C -0.759 175.230 175.900 0.148 0.000 1.288 143 Y CA -0.268 57.916 58.100 0.139 0.000 1.836 143 Y CB -0.842 37.682 38.460 0.105 0.000 1.920 143 Y HN 0.478 nan 8.280 nan 0.000 0.438 144 N N 0.339 119.076 118.700 0.060 0.000 3.243 144 N HA 0.412 5.152 4.740 -0.000 0.000 0.280 144 N C -2.304 173.322 175.510 0.193 0.000 1.545 144 N CA -1.030 52.065 53.050 0.075 0.000 0.854 144 N CB 1.374 39.921 38.487 0.101 0.000 1.612 144 N HN 0.091 nan 8.380 nan 0.000 0.577 145 Y N -0.815 119.515 120.300 0.049 0.000 2.436 145 Y HA 0.423 4.973 4.550 -0.000 0.000 0.327 145 Y C -1.415 174.539 175.900 0.091 0.000 1.138 145 Y CA -0.770 57.392 58.100 0.103 0.000 1.042 145 Y CB 1.651 40.164 38.460 0.089 0.000 1.302 145 Y HN 0.563 nan 8.280 nan 0.000 0.439 146 N N 1.646 120.367 118.700 0.034 0.000 2.476 146 N HA 0.222 4.962 4.740 -0.000 0.000 0.275 146 N C -0.646 174.850 175.510 -0.022 0.000 1.190 146 N CA -0.412 52.610 53.050 -0.047 0.000 0.977 146 N CB 1.790 40.133 38.487 -0.239 0.000 1.200 146 N HN 0.515 nan 8.380 nan 0.000 0.515 147 S N -0.230 115.388 115.700 -0.136 0.000 2.564 147 S HA 0.186 4.656 4.470 -0.000 0.000 0.278 147 S C -0.933 173.450 174.600 -0.362 0.000 1.333 147 S CA -0.051 58.094 58.200 -0.092 0.000 1.048 147 S CB -0.103 63.062 63.200 -0.058 0.000 0.900 147 S HN 0.488 nan 8.310 nan 0.000 0.505 148 H N 1.915 120.980 119.070 -0.008 0.000 2.961 148 H HA 0.472 5.028 4.556 -0.000 0.000 0.371 148 H C -0.776 174.454 175.328 -0.163 0.000 1.190 148 H CA -0.909 55.097 56.048 -0.071 0.000 1.138 148 H CB 1.052 30.774 29.762 -0.067 0.000 1.816 148 H HN 0.519 nan 8.280 nan 0.000 0.551 149 N N 0.576 119.209 118.700 -0.112 0.000 2.487 149 N HA 0.360 5.100 4.740 -0.000 0.000 0.292 149 N C -0.971 174.166 175.510 -0.621 0.000 1.108 149 N CA -0.535 52.277 53.050 -0.396 0.000 0.956 149 N CB 2.058 40.123 38.487 -0.702 0.000 1.176 149 N HN 0.183 nan 8.380 nan 0.000 0.484 150 V N 2.877 122.382 119.914 -0.682 0.000 2.357 150 V HA 0.283 4.403 4.120 -0.000 0.000 0.284 150 V C -0.960 174.864 176.094 -0.451 0.000 1.018 150 V CA -0.657 61.241 62.300 -0.670 0.000 0.841 150 V CB 0.074 31.494 31.823 -0.673 0.000 0.991 150 V HN 0.475 nan 8.190 nan 0.000 0.437 151 Y N 5.238 125.581 120.300 0.071 0.000 2.367 151 Y HA 0.554 5.104 4.550 -0.000 0.000 0.342 151 Y C 0.345 176.259 175.900 0.023 0.000 0.979 151 Y CA -0.482 57.656 58.100 0.063 0.000 1.161 151 Y CB 0.866 39.367 38.460 0.069 0.000 1.155 151 Y HN 0.447 nan 8.280 nan 0.000 0.503 152 I N 4.044 124.620 120.570 0.010 0.000 2.359 152 I HA 0.404 4.574 4.170 -0.000 0.000 0.294 152 I C -0.149 175.941 176.117 -0.044 0.000 0.987 152 I CA -0.525 60.721 61.300 -0.090 0.000 1.225 152 I CB 1.624 39.426 38.000 -0.329 0.000 1.366 152 I HN 0.593 nan 8.210 nan 0.000 0.466 153 T N 2.455 116.995 114.554 -0.023 0.000 2.893 153 T HA 0.780 5.129 4.350 -0.000 0.000 0.291 153 T C -0.263 174.411 174.700 -0.044 0.000 1.028 153 T CA -0.893 61.206 62.100 -0.002 0.000 0.995 153 T CB 1.885 70.766 68.868 0.020 0.000 1.051 153 T HN 0.610 nan 8.240 nan 0.000 0.470 154 A N 1.235 124.041 122.820 -0.023 0.000 2.351 154 A HA 0.551 4.871 4.320 -0.000 0.000 0.257 154 A C 0.095 177.637 177.584 -0.069 0.000 1.087 154 A CA -0.417 51.582 52.037 -0.062 0.000 0.798 154 A CB 0.112 19.102 19.000 -0.016 0.000 1.033 154 A HN 0.877 nan 8.150 nan 0.000 0.488 155 D N 0.489 120.825 120.400 -0.108 0.000 2.502 155 D HA 0.330 4.970 4.640 -0.000 0.000 0.301 155 D C 0.658 176.922 176.300 -0.060 0.000 1.202 155 D CA -0.397 53.558 54.000 -0.075 0.000 0.878 155 D CB 0.497 41.240 40.800 -0.095 0.000 1.062 155 D HN 0.357 nan 8.370 nan 0.000 0.499 156 K N 0.257 120.637 120.400 -0.032 0.000 2.113 156 K HA -0.166 4.154 4.320 -0.000 0.000 0.208 156 K C 1.827 178.422 176.600 -0.008 0.000 1.047 156 K CA 1.428 57.705 56.287 -0.016 0.000 0.928 156 K CB 0.074 32.572 32.500 -0.003 0.000 0.716 156 K HN 0.429 nan 8.250 nan 0.000 0.446 157 Q N -0.071 119.725 119.800 -0.006 0.000 2.124 157 Q HA -0.106 4.234 4.340 -0.000 0.000 0.202 157 Q C 0.966 176.969 176.000 0.005 0.000 0.977 157 Q CA 1.091 56.896 55.803 0.002 0.000 0.850 157 Q CB 0.125 28.866 28.738 0.005 0.000 0.901 157 Q HN 0.084 nan 8.270 nan 0.000 0.429 158 K N 0.257 120.654 120.400 -0.005 0.000 2.372 158 K HA 0.058 4.378 4.320 -0.000 0.000 0.200 158 K C 0.068 176.672 176.600 0.006 0.000 1.022 158 K CA -0.125 56.163 56.287 0.003 0.000 1.125 158 K CB 0.231 32.729 32.500 -0.004 0.000 0.855 158 K HN 0.108 nan 8.250 nan 0.000 0.524 159 N N 0.716 119.417 118.700 0.001 0.000 2.735 159 N HA -0.180 4.560 4.740 -0.000 0.000 0.248 159 N C -0.118 175.403 175.510 0.017 0.000 1.083 159 N CA 1.103 54.168 53.050 0.025 0.000 0.703 159 N CB -0.894 37.629 38.487 0.060 0.000 1.005 159 N HN 0.475 nan 8.380 nan 0.000 0.550 160 G N -1.173 107.543 108.800 -0.139 0.000 2.976 160 G HA2 0.748 4.707 3.960 -0.000 0.000 0.276 160 G HA3 0.748 4.707 3.960 -0.000 0.000 0.276 160 G C -0.557 173.973 174.900 -0.615 0.000 1.207 160 G CA -0.257 44.554 45.100 -0.481 0.000 0.803 160 G HN 0.574 nan 8.290 nan 0.000 0.572 161 I N -2.991 117.111 120.570 -0.780 0.000 3.174 161 I HA 0.822 4.992 4.170 -0.000 0.000 0.313 161 I C -1.182 174.730 176.117 -0.342 0.000 1.155 161 I CA -1.204 59.774 61.300 -0.537 0.000 0.977 161 I CB 2.581 40.178 38.000 -0.672 0.000 1.248 161 I HN 0.334 nan 8.210 nan 0.000 0.453 162 K N 1.523 121.793 120.400 -0.216 0.000 2.400 162 K HA 0.915 5.235 4.320 -0.000 0.000 0.246 162 K C -1.263 175.277 176.600 -0.099 0.000 0.995 162 K CA -1.029 55.156 56.287 -0.170 0.000 0.840 162 K CB 2.479 34.917 32.500 -0.102 0.000 1.293 162 K HN 0.872 nan 8.250 nan 0.000 0.445 163 A N 1.458 124.230 122.820 -0.080 0.000 2.572 163 A HA 0.564 4.884 4.320 -0.000 0.000 0.295 163 A C -1.694 175.954 177.584 0.106 0.000 1.072 163 A CA -0.865 51.217 52.037 0.076 0.000 0.691 163 A CB 1.354 20.461 19.000 0.179 0.000 1.291 163 A HN 0.882 nan 8.150 nan 0.000 0.404 164 N N -0.418 118.436 118.700 0.257 0.000 2.396 164 N HA 0.828 5.568 4.740 -0.000 0.000 0.275 164 N C -0.958 174.821 175.510 0.449 0.000 1.218 164 N CA -0.316 52.856 53.050 0.205 0.000 0.812 164 N CB 2.402 40.972 38.487 0.139 0.000 1.592 164 N HN 1.244 nan 8.380 nan 0.000 0.480 165 F N -2.484 117.544 119.950 0.130 0.000 2.952 165 F HA 0.516 5.043 4.527 -0.000 0.000 0.329 165 F C -2.021 173.806 175.800 0.045 0.000 1.137 165 F CA -1.173 56.899 58.000 0.121 0.000 0.889 165 F CB 1.038 40.069 39.000 0.051 0.000 1.335 165 F HN 0.328 nan 8.300 nan 0.000 0.449 166 K N 2.113 122.612 120.400 0.165 0.000 2.316 166 K HA 0.668 4.988 4.320 -0.000 0.000 0.251 166 K C -1.415 175.186 176.600 0.002 0.000 0.934 166 K CA -0.986 55.313 56.287 0.021 0.000 0.802 166 K CB 2.757 35.269 32.500 0.020 0.000 1.171 166 K HN 0.449 nan 8.250 nan 0.000 0.426 167 I N 2.597 123.052 120.570 -0.192 0.000 2.392 167 I HA 0.270 4.440 4.170 -0.000 0.000 0.295 167 I C 0.085 175.996 176.117 -0.343 0.000 0.985 167 I CA -0.674 60.292 61.300 -0.557 0.000 1.221 167 I CB 1.314 38.922 38.000 -0.653 0.000 1.366 167 I HN 0.449 nan 8.210 nan 0.000 0.467 168 R N 5.403 125.859 120.500 -0.074 0.000 2.215 168 R HA 0.324 4.664 4.340 -0.000 0.000 0.337 168 R C -0.632 175.566 176.300 -0.170 0.000 1.010 168 R CA -0.557 55.520 56.100 -0.038 0.000 0.871 168 R CB 0.651 30.997 30.300 0.076 0.000 1.134 168 R HN 0.438 nan 8.270 nan 0.000 0.477 169 H N 2.269 121.342 119.070 0.005 0.000 2.594 169 H HA 0.165 4.721 4.556 -0.000 0.000 0.304 169 H C -0.132 175.207 175.328 0.017 0.000 1.068 169 H CA -0.699 55.341 56.048 -0.013 0.000 1.308 169 H CB 0.891 30.685 29.762 0.054 0.000 1.409 169 H HN 0.355 nan 8.280 nan 0.000 0.460 170 N N 3.098 121.873 118.700 0.124 0.000 2.483 170 N HA 0.018 4.758 4.740 -0.000 0.000 0.264 170 N C 0.323 175.893 175.510 0.100 0.000 1.197 170 N CA -0.085 53.019 53.050 0.091 0.000 0.927 170 N CB 0.801 39.330 38.487 0.069 0.000 1.065 170 N HN 0.421 nan 8.380 nan 0.000 0.461 171 I N 1.460 122.077 120.570 0.079 0.000 2.577 171 I HA 0.070 4.240 4.170 -0.000 0.000 0.305 171 I C 1.902 178.053 176.117 0.057 0.000 0.986 171 I CA -0.551 60.789 61.300 0.066 0.000 1.189 171 I CB 1.189 39.223 38.000 0.056 0.000 1.355 171 I HN 0.663 nan 8.210 nan 0.000 0.476 172 E N 2.370 122.602 120.200 0.054 0.000 2.267 172 E HA -0.249 4.101 4.350 -0.000 0.000 0.197 172 E C 0.364 176.988 176.600 0.040 0.000 0.998 172 E CA 1.432 57.862 56.400 0.050 0.000 0.830 172 E CB -0.119 29.609 29.700 0.047 0.000 0.751 172 E HN 0.701 nan 8.360 nan 0.000 0.491 173 D N -0.476 119.945 120.400 0.035 0.000 2.328 173 D HA 0.104 4.744 4.640 -0.000 0.000 0.221 173 D C 1.319 177.635 176.300 0.028 0.000 1.072 173 D CA 0.533 54.550 54.000 0.028 0.000 0.850 173 D CB 0.574 41.388 40.800 0.024 0.000 0.922 173 D HN 0.358 nan 8.370 nan 0.000 0.516 174 G N -0.033 108.787 108.800 0.032 0.000 2.213 174 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.226 174 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.226 174 G C 0.518 175.436 174.900 0.029 0.000 0.992 174 G CA 0.305 45.423 45.100 0.029 0.000 0.632 174 G HN 0.772 nan 8.290 nan 0.000 0.511 175 S N -0.899 114.820 115.700 0.032 0.000 2.652 175 S HA 0.793 5.263 4.470 -0.000 0.000 0.267 175 S C 0.046 174.672 174.600 0.043 0.000 1.201 175 S CA -0.070 58.150 58.200 0.033 0.000 0.996 175 S CB 2.317 65.535 63.200 0.031 0.000 1.054 175 S HN 1.070 nan 8.310 nan 0.000 0.561 176 V N 1.484 121.425 119.914 0.044 0.000 2.656 176 V HA 0.531 4.651 4.120 -0.000 0.000 0.307 176 V C -0.750 175.388 176.094 0.074 0.000 1.051 176 V CA -0.630 61.706 62.300 0.058 0.000 0.893 176 V CB 1.686 33.534 31.823 0.041 0.000 0.999 176 V HN 0.955 nan 8.190 nan 0.000 0.426 177 Q N 3.828 123.698 119.800 0.117 0.000 2.325 177 Q HA 0.612 4.952 4.340 -0.000 0.000 0.262 177 Q C -1.436 174.663 176.000 0.165 0.000 0.968 177 Q CA -0.130 55.764 55.803 0.152 0.000 0.877 177 Q CB 1.487 30.345 28.738 0.200 0.000 1.253 177 Q HN 0.707 nan 8.270 nan 0.000 0.448 178 L N 2.740 124.026 121.223 0.106 0.000 2.350 178 L HA 0.768 5.108 4.340 -0.000 0.000 0.275 178 L C -0.369 176.514 176.870 0.022 0.000 1.099 178 L CA -0.762 54.104 54.840 0.043 0.000 0.808 178 L CB 1.443 43.507 42.059 0.008 0.000 1.149 178 L HN 0.828 nan 8.230 nan 0.000 0.442 179 A N 2.243 125.014 122.820 -0.081 0.000 2.409 179 A HA 0.340 4.660 4.320 -0.000 0.000 0.300 179 A C -0.872 176.598 177.584 -0.189 0.000 1.273 179 A CA -0.591 51.263 52.037 -0.305 0.000 0.774 179 A CB 0.683 19.466 19.000 -0.361 0.000 1.144 179 A HN 0.735 nan 8.150 nan 0.000 0.472 180 D N 1.302 121.559 120.400 -0.239 0.000 2.351 180 D HA 0.385 5.025 4.640 -0.000 0.000 0.251 180 D C -0.385 175.761 176.300 -0.255 0.000 1.137 180 D CA 0.481 54.380 54.000 -0.168 0.000 0.879 180 D CB 0.354 41.069 40.800 -0.143 0.000 1.181 180 D HN 0.575 nan 8.370 nan 0.000 0.448 181 H N 2.445 121.230 119.070 -0.475 0.000 2.481 181 H HA 0.290 4.846 4.556 -0.000 0.000 0.333 181 H C -1.216 173.903 175.328 -0.350 0.000 1.066 181 H CA -0.620 55.086 56.048 -0.570 0.000 1.209 181 H CB 0.803 29.782 29.762 -1.305 0.000 1.445 181 H HN 0.400 nan 8.280 nan 0.000 0.488 182 Y N 2.726 122.913 120.300 -0.188 0.000 2.341 182 Y HA 0.397 4.947 4.550 -0.000 0.000 0.337 182 Y C -0.776 175.105 175.900 -0.031 0.000 1.014 182 Y CA -0.653 57.392 58.100 -0.092 0.000 1.111 182 Y CB 1.200 39.615 38.460 -0.075 0.000 1.194 182 Y HN 0.629 nan 8.280 nan 0.000 0.462 183 Q N 5.748 125.091 119.800 -0.762 0.000 2.347 183 Q HA 0.429 4.769 4.340 -0.000 0.000 0.271 183 Q C -1.914 173.720 176.000 -0.610 0.000 1.064 183 Q CA -0.891 54.635 55.803 -0.462 0.000 0.800 183 Q CB 1.980 30.687 28.738 -0.051 0.000 1.304 183 Q HN 0.841 nan 8.270 nan 0.000 0.438 184 Q N 1.969 121.559 119.800 -0.350 0.000 2.372 184 Q HA 0.616 4.956 4.340 -0.000 0.000 0.273 184 Q C -1.524 174.432 176.000 -0.074 0.000 1.078 184 Q CA -0.995 54.681 55.803 -0.212 0.000 0.806 184 Q CB 1.897 30.561 28.738 -0.123 0.000 1.332 184 Q HN 0.495 nan 8.270 nan 0.000 0.435 185 N N 0.816 119.438 118.700 -0.131 0.000 2.346 185 N HA 0.553 5.293 4.740 -0.000 0.000 0.289 185 N C -1.654 173.801 175.510 -0.091 0.000 1.027 185 N CA -0.408 52.598 53.050 -0.073 0.000 0.864 185 N CB 2.481 40.835 38.487 -0.223 0.000 1.370 185 N HN 0.597 nan 8.380 nan 0.000 0.481 186 T N 1.362 115.996 114.554 0.134 0.000 2.886 186 T HA 0.525 4.875 4.350 -0.000 0.000 0.292 186 T C -2.796 172.098 174.700 0.324 0.000 1.012 186 T CA -1.431 60.769 62.100 0.167 0.000 0.982 186 T CB 2.012 70.948 68.868 0.113 0.000 1.018 186 T HN 0.189 nan 8.240 nan 0.000 0.451 187 P HA 0.305 nan 4.420 nan 0.000 0.269 187 P C 0.482 177.894 177.300 0.186 0.000 1.209 187 P CA -0.277 62.994 63.100 0.285 0.000 0.776 187 P CB 0.686 32.512 31.700 0.211 0.000 0.876 188 I N 0.733 121.397 120.570 0.157 0.000 2.400 188 I HA 0.007 4.177 4.170 -0.000 0.000 0.248 188 I C 1.607 177.772 176.117 0.079 0.000 1.109 188 I CA 0.872 62.236 61.300 0.106 0.000 1.425 188 I CB -0.621 37.431 38.000 0.086 0.000 1.094 188 I HN 0.426 nan 8.210 nan 0.000 0.425 189 G N 0.923 109.766 108.800 0.072 0.000 2.599 189 G HA2 0.069 4.029 3.960 -0.000 0.000 0.264 189 G HA3 0.069 4.029 3.960 -0.000 0.000 0.264 189 G C 0.032 174.964 174.900 0.053 0.000 1.200 189 G CA -0.012 45.119 45.100 0.052 0.000 0.896 189 G HN 0.388 nan 8.290 nan 0.000 0.536 190 D N -1.007 119.416 120.400 0.039 0.000 2.369 190 D HA 0.176 4.816 4.640 -0.000 0.000 0.211 190 D C 1.258 177.576 176.300 0.029 0.000 1.077 190 D CA 0.093 54.115 54.000 0.037 0.000 0.842 190 D CB -0.027 40.791 40.800 0.030 0.000 0.947 190 D HN 0.499 nan 8.370 nan 0.000 0.509 191 G N 0.566 109.380 108.800 0.024 0.000 2.588 191 G HA2 0.465 4.425 3.960 -0.000 0.000 0.278 191 G HA3 0.465 4.425 3.960 -0.000 0.000 0.278 191 G C -2.307 172.602 174.900 0.015 0.000 1.307 191 G CA -1.068 44.041 45.100 0.014 0.000 1.016 191 G HN 0.049 nan 8.290 nan 0.000 0.503 192 P HA 0.393 nan 4.420 nan 0.000 0.275 192 P C -0.265 177.030 177.300 -0.008 0.000 1.228 192 P CA -0.370 62.732 63.100 0.003 0.000 0.786 192 P CB 1.423 33.119 31.700 -0.008 0.000 0.927 193 V N -0.335 119.584 119.914 0.008 0.000 3.141 193 V HA 0.546 4.666 4.120 -0.000 0.000 0.312 193 V C -0.691 175.408 176.094 0.009 0.000 1.157 193 V CA -1.258 61.034 62.300 -0.012 0.000 1.041 193 V CB 1.586 33.438 31.823 0.048 0.000 1.071 193 V HN 0.222 nan 8.190 nan 0.000 0.441 194 L N 2.199 123.413 121.223 -0.015 0.000 2.290 194 L HA 0.500 4.840 4.340 -0.000 0.000 0.284 194 L C -0.556 176.358 176.870 0.074 0.000 1.078 194 L CA -0.275 54.557 54.840 -0.014 0.000 0.815 194 L CB 1.052 43.054 42.059 -0.095 0.000 1.162 194 L HN 0.487 nan 8.230 nan 0.000 0.435 195 L N 5.852 127.098 121.223 0.039 0.000 2.272 195 L HA 0.478 4.818 4.340 -0.000 0.000 0.289 195 L C -2.053 174.853 176.870 0.060 0.000 1.032 195 L CA -1.822 53.043 54.840 0.042 0.000 0.810 195 L CB 1.244 43.316 42.059 0.021 0.000 1.205 195 L HN 0.391 nan 8.230 nan 0.000 0.422 196 P HA 0.286 nan 4.420 nan 0.000 0.281 196 P C -1.078 176.395 177.300 0.288 0.000 1.264 196 P CA -0.651 62.628 63.100 0.298 0.000 0.824 196 P CB 1.080 33.011 31.700 0.384 0.000 1.092 197 D N 0.340 120.977 120.400 0.394 0.000 2.377 197 D HA 0.126 4.766 4.640 -0.000 0.000 0.245 197 D C 0.235 176.644 176.300 0.182 0.000 1.196 197 D CA 0.042 54.153 54.000 0.184 0.000 0.962 197 D CB 0.126 40.995 40.800 0.116 0.000 1.127 197 D HN 0.246 nan 8.370 nan 0.000 0.471 198 N N 1.541 120.318 118.700 0.129 0.000 2.412 198 N HA 0.056 4.796 4.740 -0.000 0.000 0.254 198 N C 0.162 175.788 175.510 0.194 0.000 1.232 198 N CA 0.507 53.641 53.050 0.139 0.000 0.880 198 N CB 0.223 38.773 38.487 0.105 0.000 1.076 198 N HN 0.483 nan 8.380 nan 0.000 0.458 199 H N -0.859 118.244 119.070 0.055 0.000 2.883 199 H HA 0.371 4.927 4.556 -0.000 0.000 0.277 199 H C -1.367 174.027 175.328 0.109 0.000 1.451 199 H CA -0.854 55.202 56.048 0.012 0.000 1.157 199 H CB 0.626 30.303 29.762 -0.141 0.000 1.851 199 H HN 0.517 nan 8.280 nan 0.000 0.566 200 Y N -0.299 119.968 120.300 -0.054 0.000 2.581 200 Y HA 0.695 5.245 4.550 -0.000 0.000 0.345 200 Y C -1.533 174.249 175.900 -0.196 0.000 1.036 200 Y CA -1.509 56.437 58.100 -0.257 0.000 1.042 200 Y CB 1.554 39.761 38.460 -0.421 0.000 1.289 200 Y HN 0.496 nan 8.280 nan 0.000 0.471 201 L N 2.848 124.014 121.223 -0.096 0.000 2.296 201 L HA 0.488 4.828 4.340 -0.000 0.000 0.286 201 L C 0.042 176.882 176.870 -0.050 0.000 1.023 201 L CA -0.888 53.878 54.840 -0.123 0.000 0.812 201 L CB 1.830 43.798 42.059 -0.152 0.000 1.223 201 L HN 0.815 nan 8.230 nan 0.000 0.421 202 S N 2.128 117.829 115.700 0.002 0.000 2.452 202 S HA 0.495 4.965 4.470 -0.000 0.000 0.284 202 S C -0.263 174.340 174.600 0.006 0.000 1.171 202 S CA -0.307 57.919 58.200 0.043 0.000 1.064 202 S CB 0.452 63.713 63.200 0.102 0.000 0.967 202 S HN 0.601 nan 8.310 nan 0.000 0.484 203 T N 5.365 119.921 114.554 0.002 0.000 2.841 203 T HA 0.461 4.811 4.350 -0.000 0.000 0.285 203 T C -1.167 173.587 174.700 0.090 0.000 0.991 203 T CA -0.673 61.445 62.100 0.029 0.000 0.966 203 T CB 1.540 70.391 68.868 -0.028 0.000 0.962 203 T HN 0.579 nan 8.240 nan 0.000 0.438 204 Q N 1.508 121.384 119.800 0.126 0.000 2.333 204 Q HA 0.727 5.067 4.340 -0.000 0.000 0.267 204 Q C -0.863 175.225 176.000 0.148 0.000 1.012 204 Q CA -0.522 55.375 55.803 0.156 0.000 0.824 204 Q CB 2.053 30.890 28.738 0.166 0.000 1.290 204 Q HN 0.611 nan 8.270 nan 0.000 0.449 205 S N 0.810 116.592 115.700 0.136 0.000 2.538 205 S HA 0.900 5.370 4.470 -0.000 0.000 0.288 205 S C -1.290 173.350 174.600 0.067 0.000 1.108 205 S CA -0.861 57.353 58.200 0.024 0.000 0.971 205 S CB 1.719 64.789 63.200 -0.216 0.000 1.041 205 S HN 0.626 nan 8.310 nan 0.000 0.483 206 A N 3.302 126.138 122.820 0.027 0.000 2.330 206 A HA 0.794 5.114 4.320 -0.000 0.000 0.313 206 A C -0.875 176.698 177.584 -0.019 0.000 1.124 206 A CA -0.682 51.377 52.037 0.037 0.000 0.774 206 A CB 0.519 19.559 19.000 0.067 0.000 1.198 206 A HN 0.787 nan 8.150 nan 0.000 0.465 207 L N 2.425 123.610 121.223 -0.062 0.000 2.317 207 L HA 0.763 5.103 4.340 -0.000 0.000 0.281 207 L C 0.504 177.379 176.870 0.008 0.000 1.024 207 L CA -0.407 54.334 54.840 -0.165 0.000 0.810 207 L CB 1.759 43.458 42.059 -0.601 0.000 1.240 207 L HN 0.906 nan 8.230 nan 0.000 0.427 208 S N 1.436 117.219 115.700 0.139 0.000 2.776 208 S HA 0.697 5.167 4.470 -0.000 0.000 0.292 208 S C -1.307 173.393 174.600 0.166 0.000 1.187 208 S CA -1.122 57.209 58.200 0.218 0.000 0.834 208 S CB 2.506 65.767 63.200 0.103 0.000 1.199 208 S HN 0.401 nan 8.310 nan 0.000 0.514 209 K N 0.931 121.382 120.400 0.085 0.000 2.375 209 K HA 0.475 4.795 4.320 -0.000 0.000 0.249 209 K C -1.719 174.993 176.600 0.187 0.000 0.942 209 K CA -0.520 55.805 56.287 0.064 0.000 0.806 209 K CB 1.822 34.287 32.500 -0.058 0.000 1.227 209 K HN 0.799 nan 8.250 nan 0.000 0.430 210 D N 3.550 124.182 120.400 0.387 0.000 2.325 210 D HA 0.116 4.755 4.640 -0.000 0.000 0.251 210 D C -1.362 174.960 176.300 0.036 0.000 1.196 210 D CA -2.023 52.030 54.000 0.089 0.000 0.866 210 D CB 1.152 41.896 40.800 -0.093 0.000 1.101 210 D HN 0.098 nan 8.370 nan 0.000 0.476 211 P HA -0.115 nan 4.420 nan 0.000 0.221 211 P C 0.046 177.334 177.300 -0.020 0.000 1.145 211 P CA 0.927 64.031 63.100 0.007 0.000 0.795 211 P CB 0.238 31.939 31.700 0.002 0.000 0.775 212 N N -0.689 117.981 118.700 -0.050 0.000 2.268 212 N HA 0.041 4.781 4.740 -0.000 0.000 0.204 212 N C 0.125 175.573 175.510 -0.103 0.000 1.124 212 N CA -0.102 52.910 53.050 -0.064 0.000 0.838 212 N CB 0.044 38.496 38.487 -0.060 0.000 0.994 212 N HN 0.084 nan 8.380 nan 0.000 0.489 213 E N 0.618 120.723 120.200 -0.159 0.000 2.133 213 E HA 0.224 4.574 4.350 -0.000 0.000 0.274 213 E C 0.070 176.587 176.600 -0.137 0.000 0.930 213 E CA -0.366 55.876 56.400 -0.264 0.000 0.770 213 E CB 0.937 30.210 29.700 -0.711 0.000 1.104 213 E HN -0.176 nan 8.360 nan 0.000 0.403 214 K N 2.364 122.717 120.400 -0.077 0.000 2.314 214 K HA 0.212 4.532 4.320 -0.000 0.000 0.198 214 K C 0.198 176.818 176.600 0.033 0.000 1.045 214 K CA 0.320 56.601 56.287 -0.010 0.000 0.988 214 K CB 0.194 32.688 32.500 -0.010 0.000 0.783 214 K HN 0.371 nan 8.250 nan 0.000 0.484 215 R N 1.100 121.614 120.500 0.022 0.000 2.707 215 R HA 0.067 4.407 4.340 -0.000 0.000 0.270 215 R C -0.245 176.194 176.300 0.232 0.000 1.083 215 R CA -0.449 55.708 56.100 0.095 0.000 1.182 215 R CB 0.215 30.557 30.300 0.071 0.000 1.084 215 R HN -0.017 nan 8.270 nan 0.000 0.528 216 D N 1.596 122.154 120.400 0.264 0.000 2.383 216 D HA 0.036 4.676 4.640 -0.000 0.000 0.252 216 D C -0.546 176.066 176.300 0.521 0.000 1.166 216 D CA 0.575 54.805 54.000 0.383 0.000 0.879 216 D CB 0.380 41.398 40.800 0.363 0.000 1.164 216 D HN 0.541 nan 8.370 nan 0.000 0.462 217 H N 1.484 120.591 119.070 0.062 0.000 2.932 217 H HA 0.461 5.017 4.556 -0.000 0.000 0.307 217 H C -1.713 172.973 175.328 -1.069 0.000 1.391 217 H CA -1.093 54.691 56.048 -0.441 0.000 1.130 217 H CB 0.752 30.394 29.762 -0.200 0.000 1.836 217 H HN 0.428 nan 8.280 nan 0.000 0.522 218 M N 2.209 121.182 119.600 -1.045 0.000 2.324 218 M HA 0.449 4.929 4.480 -0.000 0.000 0.288 218 M C -1.997 174.220 176.300 -0.138 0.000 1.097 218 M CA -0.811 54.103 55.300 -0.644 0.000 0.928 218 M CB 2.128 34.353 32.600 -0.625 0.000 1.648 218 M HN 0.386 nan 8.290 nan 0.000 0.460 219 V N 5.206 125.098 119.914 -0.036 0.000 2.394 219 V HA 0.513 4.633 4.120 -0.000 0.000 0.282 219 V C -0.828 175.271 176.094 0.008 0.000 1.031 219 V CA -0.700 61.594 62.300 -0.009 0.000 0.881 219 V CB 1.428 33.259 31.823 0.014 0.000 0.982 219 V HN 0.757 nan 8.190 nan 0.000 0.451 220 L N 6.555 127.779 121.223 0.002 0.000 2.356 220 L HA 0.719 5.059 4.340 -0.000 0.000 0.277 220 L C -1.026 175.804 176.870 -0.066 0.000 0.996 220 L CA -0.388 54.459 54.840 0.012 0.000 0.822 220 L CB 1.583 43.737 42.059 0.157 0.000 1.256 220 L HN 0.618 nan 8.230 nan 0.000 0.413 221 L N 4.726 125.902 121.223 -0.079 0.000 2.305 221 L HA 0.658 4.998 4.340 -0.000 0.000 0.284 221 L C -0.864 175.894 176.870 -0.186 0.000 1.013 221 L CA 0.194 54.942 54.840 -0.153 0.000 0.819 221 L CB 1.404 43.411 42.059 -0.086 0.000 1.227 221 L HN 0.819 nan 8.230 nan 0.000 0.417 222 E N 3.708 123.700 120.200 -0.347 0.000 2.314 222 E HA 0.548 4.898 4.350 -0.000 0.000 0.272 222 E C -1.874 174.417 176.600 -0.515 0.000 0.884 222 E CA -0.625 55.614 56.400 -0.267 0.000 0.753 222 E CB 1.524 31.137 29.700 -0.143 0.000 1.213 222 E HN 0.511 nan 8.360 nan 0.000 0.432 223 F N 2.181 122.137 119.950 0.009 0.000 2.507 223 F HA 0.487 5.014 4.527 -0.000 0.000 0.325 223 F C -0.661 175.143 175.800 0.006 0.000 1.116 223 F CA -0.770 57.243 58.000 0.021 0.000 0.930 223 F CB 1.952 40.967 39.000 0.026 0.000 1.146 223 F HN 0.113 nan 8.300 nan 0.000 0.447 224 V N 2.095 122.104 119.914 0.159 0.000 2.577 224 V HA 0.639 4.758 4.120 -0.000 0.000 0.303 224 V C -0.651 175.463 176.094 0.033 0.000 1.042 224 V CA -0.614 61.720 62.300 0.056 0.000 0.872 224 V CB 2.002 33.826 31.823 0.001 0.000 0.998 224 V HN 0.806 nan 8.190 nan 0.000 0.423 225 T N 3.541 118.079 114.554 -0.027 0.000 2.879 225 T HA 0.688 5.038 4.350 -0.000 0.000 0.290 225 T C 0.056 174.625 174.700 -0.218 0.000 0.993 225 T CA -0.308 61.739 62.100 -0.089 0.000 0.975 225 T CB 1.754 70.599 68.868 -0.038 0.000 0.981 225 T HN 0.968 nan 8.240 nan 0.000 0.439 226 A N 2.460 125.034 122.820 -0.411 0.000 2.425 226 A HA 0.860 5.180 4.320 -0.000 0.000 0.249 226 A C 0.376 177.696 177.584 -0.439 0.000 1.084 226 A CA -0.182 51.514 52.037 -0.568 0.000 0.781 226 A CB 0.053 18.283 19.000 -1.284 0.000 1.019 226 A HN 1.263 nan 8.150 nan 0.000 0.490 227 A N -0.012 122.489 122.820 -0.533 0.000 2.557 227 A HA 0.803 5.122 4.320 -0.000 0.000 0.292 227 A C 0.651 177.777 177.584 -0.763 0.000 1.139 227 A CA -0.010 51.667 52.037 -0.600 0.000 0.665 227 A CB 0.156 18.784 19.000 -0.620 0.000 1.285 227 A HN 2.621 nan 8.150 nan 0.000 0.433 228 G N -1.408 107.103 108.800 -0.482 0.000 2.213 228 G HA2 -0.111 3.848 3.960 -0.000 0.000 0.226 228 G HA3 -0.111 3.848 3.960 -0.000 0.000 0.226 228 G C -0.031 174.856 174.900 -0.023 0.000 0.992 228 G CA 0.275 45.271 45.100 -0.173 0.000 0.632 228 G HN 1.072 nan 8.290 nan 0.000 0.511 229 I N 2.278 122.816 120.570 -0.052 0.000 2.433 229 I HA 0.503 4.673 4.170 -0.000 0.000 0.292 229 I C 0.882 177.086 176.117 0.145 0.000 1.001 229 I CA -0.351 60.954 61.300 0.009 0.000 1.119 229 I CB 2.071 40.005 38.000 -0.109 0.000 1.289 229 I HN 0.261 nan 8.210 nan 0.000 0.438 230 T N 0.000 114.608 114.554 0.090 0.000 3.816 230 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 230 T CA 0.000 62.108 62.100 0.013 0.000 1.349 230 T CB 0.000 68.858 68.868 -0.016 0.000 0.612 230 T HN 0.000 nan 8.240 nan 0.000 0.658