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 3kcy_1_A DATA FIRST_RESID 15 DATA SEQUENCE EPREEAGALG PAWDESQLRS YSFPTRPIPR LSQSDPRAEE LIENEEPVVL DATA SEQUENCE TDTNLVYPAL KWDLEYLQEN IGNGDFSVYS ASTHKFLYYD EKKMANFQNF DATA SEQUENCE KPRSNREEMK FHEFVEKLQD IQQRGGEERL YLQQTLNDTV GRKIVMDFLG DATA SEQUENCE FNWNWINKQQ GKRGWGQLTS NLLLIGMEGN VTPAHYDEQQ NFFAQIKGYK DATA SEQUENCE RCILFPPDQF ECLYPYPVHH PCDRQSQVDF DNPDYERFPN FQNVVGYETV DATA SEQUENCE VGPGDVLYIP MYWWHHIESL LNGGITITVN FWYKGAPTPX XXEYPLKAHQ DATA SEQUENCE KVAIMRNIEK MLGEALGNPQ EVGPLLNTMI KGRYN 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 15 E HA 0.000 nan 4.350 nan 0.000 0.291 15 E C 0.000 176.437 176.600 -0.272 0.000 1.382 15 E CA 0.000 56.345 56.400 -0.091 0.000 0.976 15 E CB 0.000 29.674 29.700 -0.044 0.000 0.812 16 P HA 0.303 nan 4.420 nan 0.000 0.265 16 P C 0.001 176.961 177.300 -0.568 0.000 1.193 16 P CA -0.322 62.050 63.100 -1.214 0.000 0.765 16 P CB 0.527 31.418 31.700 -1.347 0.000 0.823 17 R N 2.063 122.340 120.500 -0.372 0.000 2.643 17 R HA 0.108 4.438 4.340 -0.016 0.000 0.270 17 R C 0.338 176.538 176.300 -0.167 0.000 1.061 17 R CA 0.021 56.040 56.100 -0.135 0.000 1.107 17 R CB 0.404 30.737 30.300 0.055 0.000 0.999 17 R HN 0.472 nan 8.270 nan 0.000 0.460 18 E N 2.967 123.111 120.200 -0.093 0.000 2.081 18 E HA 0.074 4.414 4.350 -0.016 0.000 0.276 18 E C -0.594 175.987 176.600 -0.031 0.000 0.950 18 E CA -0.255 56.097 56.400 -0.080 0.000 0.776 18 E CB 1.318 30.976 29.700 -0.071 0.000 1.094 18 E HN 0.453 nan 8.360 nan 0.000 0.402 19 E N 1.184 121.372 120.200 -0.019 0.000 2.373 19 E HA 0.300 4.640 4.350 -0.016 0.000 0.267 19 E C -0.010 176.595 176.600 0.008 0.000 1.032 19 E CA -0.409 56.002 56.400 0.019 0.000 0.889 19 E CB 0.912 30.639 29.700 0.044 0.000 0.984 19 E HN 0.468 nan 8.360 nan 0.000 0.425 20 A N 1.936 124.764 122.820 0.014 0.000 2.520 20 A HA 0.346 4.656 4.320 -0.016 0.000 0.235 20 A C 1.251 178.838 177.584 0.005 0.000 1.065 20 A CA 0.624 52.664 52.037 0.005 0.000 0.764 20 A CB -0.368 18.635 19.000 0.006 0.000 1.002 20 A HN 0.890 nan 8.150 nan 0.000 0.502 21 G N 0.222 109.022 108.800 -0.000 0.000 2.147 21 G HA2 0.158 4.109 3.960 -0.016 0.000 0.244 21 G HA3 0.158 4.109 3.960 -0.016 0.000 0.244 21 G C 1.003 175.900 174.900 -0.004 0.000 1.005 21 G CA 0.992 46.092 45.100 -0.001 0.000 0.713 21 G HN 2.677 nan 8.290 nan 0.000 0.515 22 A N -1.750 121.065 122.820 -0.009 0.000 2.596 22 A HA -0.207 4.103 4.320 -0.016 0.000 0.300 22 A C 1.556 179.133 177.584 -0.012 0.000 1.495 22 A CA 1.678 53.706 52.037 -0.014 0.000 0.769 22 A CB -1.610 17.380 19.000 -0.016 0.000 1.047 22 A HN 1.436 nan 8.150 nan 0.000 0.436 23 L N -0.820 120.399 121.223 -0.006 0.000 2.622 23 L HA 0.321 4.651 4.340 -0.016 0.000 0.233 23 L C 1.576 178.439 176.870 -0.011 0.000 1.156 23 L CA 0.723 55.563 54.840 0.000 0.000 0.866 23 L CB -0.869 41.199 42.059 0.016 0.000 0.980 23 L HN 1.509 nan 8.230 nan 0.000 0.448 24 G N -0.109 108.674 108.800 -0.028 0.000 2.566 24 G HA2 -0.143 3.808 3.960 -0.016 0.000 0.599 24 G HA3 -0.143 3.808 3.960 -0.016 0.000 0.599 24 G C -2.977 171.874 174.900 -0.082 0.000 1.292 24 G CA -1.152 43.919 45.100 -0.049 0.000 0.922 24 G HN -0.040 nan 8.290 nan 0.000 0.514 25 P HA 0.498 nan 4.420 nan 0.000 0.276 25 P C 0.871 178.029 177.300 -0.238 0.000 1.230 25 P CA 0.600 63.573 63.100 -0.211 0.000 0.776 25 P CB 1.230 32.790 31.700 -0.234 0.000 0.888 26 A N 3.915 126.530 122.820 -0.341 0.000 1.933 26 A HA -0.010 4.300 4.320 -0.016 0.000 0.218 26 A C 0.461 177.841 177.584 -0.341 0.000 1.175 26 A CA 1.174 53.003 52.037 -0.346 0.000 0.628 26 A CB -0.672 18.148 19.000 -0.300 0.000 0.814 26 A HN 0.731 nan 8.150 nan 0.000 0.444 27 W N -2.098 119.015 121.300 -0.311 0.000 2.895 27 W HA 0.548 5.198 4.660 -0.017 0.000 0.377 27 W C -1.914 174.531 176.519 -0.124 0.000 1.191 27 W CA -0.521 56.685 57.345 -0.231 0.000 1.179 27 W CB -0.106 29.195 29.460 -0.264 0.000 1.469 27 W HN 0.292 nan 8.180 nan 0.000 0.577 28 D N -2.690 117.823 120.400 0.189 0.000 2.602 28 D HA 0.395 5.026 4.640 -0.016 0.000 0.236 28 D C 0.940 177.393 176.300 0.254 0.000 1.209 28 D CA 0.066 54.119 54.000 0.089 0.000 0.831 28 D CB 1.398 42.172 40.800 -0.044 0.000 1.478 28 D HN 0.540 nan 8.370 nan 0.000 0.438 29 E N 0.588 120.905 120.200 0.195 0.000 2.172 29 E HA -0.350 3.991 4.350 -0.016 0.000 0.213 29 E C 1.809 178.479 176.600 0.117 0.000 1.051 29 E CA 2.947 59.454 56.400 0.179 0.000 0.860 29 E CB -1.536 28.221 29.700 0.094 0.000 0.755 29 E HN 0.721 nan 8.360 nan 0.000 0.462 30 S N -0.292 115.455 115.700 0.079 0.000 2.537 30 S HA -0.161 4.299 4.470 -0.016 0.000 0.240 30 S C 1.879 176.510 174.600 0.052 0.000 0.981 30 S CA 1.449 59.678 58.200 0.047 0.000 0.948 30 S CB -0.091 63.129 63.200 0.033 0.000 0.759 30 S HN 0.697 nan 8.310 nan 0.000 0.531 31 Q N 0.040 119.894 119.800 0.090 0.000 2.319 31 Q HA 0.377 4.708 4.340 -0.016 0.000 0.202 31 Q C -0.273 175.756 176.000 0.049 0.000 0.896 31 Q CA -0.024 55.825 55.803 0.077 0.000 0.942 31 Q CB 0.236 29.044 28.738 0.116 0.000 1.083 31 Q HN 0.576 nan 8.270 nan 0.000 0.510 32 L N 1.127 122.378 121.223 0.047 0.000 2.325 32 L HA 0.383 4.713 4.340 -0.016 0.000 0.279 32 L C 0.279 177.121 176.870 -0.047 0.000 1.054 32 L CA -0.687 54.161 54.840 0.014 0.000 0.804 32 L CB 1.012 43.091 42.059 0.033 0.000 1.200 32 L HN -0.018 nan 8.230 nan 0.000 0.436 33 R N 0.760 121.207 120.500 -0.089 0.000 2.707 33 R HA 0.295 4.625 4.340 -0.016 0.000 0.270 33 R C -0.197 175.795 176.300 -0.514 0.000 1.083 33 R CA -0.321 55.606 56.100 -0.290 0.000 1.182 33 R CB 0.794 30.905 30.300 -0.314 0.000 1.084 33 R HN 0.744 nan 8.270 nan 0.000 0.528 34 S N 0.862 116.203 115.700 -0.598 0.000 2.454 34 S HA 0.552 5.012 4.470 -0.016 0.000 0.306 34 S C -1.165 173.063 174.600 -0.619 0.000 1.100 34 S CA -0.850 57.070 58.200 -0.467 0.000 1.087 34 S CB 0.842 63.918 63.200 -0.207 0.000 1.019 34 S HN 0.405 nan 8.310 nan 0.000 0.480 35 Y N 0.255 120.466 120.300 -0.148 0.000 2.605 35 Y HA 0.482 5.022 4.550 -0.017 0.000 0.343 35 Y C 1.482 177.171 175.900 -0.352 0.000 1.036 35 Y CA -1.322 56.616 58.100 -0.270 0.000 1.065 35 Y CB 1.779 39.872 38.460 -0.611 0.000 1.288 35 Y HN 0.742 nan 8.280 nan 0.000 0.481 36 S N 0.025 115.711 115.700 -0.022 0.000 2.446 36 S HA 0.030 4.490 4.470 -0.016 0.000 0.225 36 S C 0.278 174.847 174.600 -0.052 0.000 1.016 36 S CA 0.151 58.375 58.200 0.040 0.000 0.943 36 S CB -0.710 62.647 63.200 0.262 0.000 0.786 36 S HN 0.430 nan 8.310 nan 0.000 0.508 37 F N 2.726 122.681 119.950 0.007 0.000 2.370 37 F HA 0.782 5.299 4.527 -0.017 0.000 0.324 37 F C -2.350 173.451 175.800 0.001 0.000 1.116 37 F CA -3.049 54.899 58.000 -0.087 0.000 1.123 37 F CB -0.600 38.261 39.000 -0.230 0.000 1.238 37 F HN -0.144 nan 8.300 nan 0.000 0.536 38 P HA 0.419 nan 4.420 nan 0.000 0.278 38 P C -1.148 176.249 177.300 0.162 0.000 1.266 38 P CA -0.430 62.716 63.100 0.076 0.000 0.807 38 P CB 1.641 33.364 31.700 0.039 0.000 1.094 39 T N -1.800 112.800 114.554 0.076 0.000 2.956 39 T HA 0.581 4.922 4.350 -0.016 0.000 0.312 39 T C -0.348 174.330 174.700 -0.036 0.000 1.151 39 T CA -0.974 61.154 62.100 0.048 0.000 1.024 39 T CB 1.699 70.627 68.868 0.100 0.000 1.140 39 T HN 0.145 nan 8.240 nan 0.000 0.473 40 R N 1.643 122.053 120.500 -0.149 0.000 2.596 40 R HA 0.754 5.084 4.340 -0.016 0.000 0.267 40 R C -2.654 173.602 176.300 -0.074 0.000 1.026 40 R CA -2.671 53.332 56.100 -0.161 0.000 1.087 40 R CB 0.271 30.381 30.300 -0.317 0.000 1.132 40 R HN 0.499 nan 8.270 nan 0.000 0.531 41 P HA 0.300 nan 4.420 nan 0.000 0.288 41 P C -0.312 177.054 177.300 0.110 0.000 1.267 41 P CA -0.340 62.797 63.100 0.062 0.000 0.815 41 P CB 0.696 32.437 31.700 0.067 0.000 0.989 42 I N 4.462 125.116 120.570 0.142 0.000 2.588 42 I HA 0.113 4.273 4.170 -0.016 0.000 0.283 42 I C -1.729 174.451 176.117 0.106 0.000 1.119 42 I CA -1.837 59.554 61.300 0.151 0.000 1.419 42 I CB -0.216 37.846 38.000 0.103 0.000 1.394 42 I HN 0.193 nan 8.210 nan 0.000 0.562 43 P HA 0.128 nan 4.420 nan 0.000 0.267 43 P C -0.962 176.376 177.300 0.064 0.000 1.205 43 P CA -0.067 63.079 63.100 0.076 0.000 0.765 43 P CB 0.346 32.089 31.700 0.072 0.000 0.828 44 R N 3.260 123.794 120.500 0.057 0.000 2.215 44 R HA 0.461 4.791 4.340 -0.016 0.000 0.337 44 R C -0.202 176.115 176.300 0.029 0.000 1.010 44 R CA -0.453 55.675 56.100 0.046 0.000 0.871 44 R CB 0.291 30.623 30.300 0.055 0.000 1.134 44 R HN 0.469 nan 8.270 nan 0.000 0.477 45 L N 0.481 121.715 121.223 0.018 0.000 2.286 45 L HA 0.489 4.819 4.340 -0.016 0.000 0.265 45 L C 0.386 177.240 176.870 -0.026 0.000 1.012 45 L CA -0.941 53.901 54.840 0.003 0.000 0.818 45 L CB 1.918 43.984 42.059 0.013 0.000 1.337 45 L HN 0.432 nan 8.230 nan 0.000 0.438 46 S N 0.053 115.732 115.700 -0.034 0.000 2.586 46 S HA 0.068 4.529 4.470 -0.016 0.000 0.274 46 S C 0.636 175.204 174.600 -0.054 0.000 1.281 46 S CA -0.462 57.700 58.200 -0.064 0.000 1.035 46 S CB 1.295 64.460 63.200 -0.059 0.000 0.962 46 S HN 0.718 nan 8.310 nan 0.000 0.512 47 Q N 3.093 122.839 119.800 -0.091 0.000 2.291 47 Q HA -0.083 4.247 4.340 -0.016 0.000 0.205 47 Q C 1.490 177.502 176.000 0.020 0.000 0.970 47 Q CA 2.117 57.903 55.803 -0.029 0.000 0.876 47 Q CB -0.599 28.069 28.738 -0.117 0.000 0.935 47 Q HN 0.820 nan 8.270 nan 0.000 0.455 48 S N -0.266 115.423 115.700 -0.018 0.000 2.558 48 S HA -0.014 4.446 4.470 -0.016 0.000 0.217 48 S C 0.547 175.140 174.600 -0.012 0.000 0.975 48 S CA -0.015 58.179 58.200 -0.010 0.000 0.912 48 S CB -0.092 63.093 63.200 -0.026 0.000 0.776 48 S HN 0.303 nan 8.310 nan 0.000 0.526 49 D N 3.217 123.609 120.400 -0.013 0.000 2.450 49 D HA 0.173 4.803 4.640 -0.016 0.000 0.247 49 D C -1.552 174.745 176.300 -0.004 0.000 1.162 49 D CA -1.779 52.216 54.000 -0.008 0.000 0.879 49 D CB 1.404 42.200 40.800 -0.006 0.000 1.163 49 D HN 0.034 nan 8.370 nan 0.000 0.472 50 P HA -0.131 nan 4.420 nan 0.000 0.215 50 P C 1.438 178.737 177.300 -0.003 0.000 1.157 50 P CA 1.021 64.116 63.100 -0.009 0.000 0.874 50 P CB 0.176 31.871 31.700 -0.008 0.000 0.790 51 R N -0.433 120.070 120.500 0.005 0.000 2.117 51 R HA -0.167 4.164 4.340 -0.016 0.000 0.243 51 R C 2.105 178.415 176.300 0.017 0.000 1.143 51 R CA 1.731 57.839 56.100 0.014 0.000 0.968 51 R CB -0.833 29.479 30.300 0.020 0.000 0.863 51 R HN 0.120 nan 8.270 nan 0.000 0.444 52 A N 0.078 122.908 122.820 0.016 0.000 2.015 52 A HA -0.169 4.142 4.320 -0.016 0.000 0.219 52 A C 1.878 179.466 177.584 0.006 0.000 1.163 52 A CA 1.421 53.473 52.037 0.024 0.000 0.646 52 A CB -0.232 18.788 19.000 0.032 0.000 0.806 52 A HN 0.299 nan 8.150 nan 0.000 0.448 53 E N 0.090 120.282 120.200 -0.014 0.000 2.028 53 E HA -0.111 4.229 4.350 -0.016 0.000 0.190 53 E C 1.922 178.493 176.600 -0.050 0.000 0.984 53 E CA 1.287 57.656 56.400 -0.052 0.000 0.800 53 E CB -0.237 29.429 29.700 -0.056 0.000 0.758 53 E HN 0.648 nan 8.360 nan 0.000 0.448 54 E N 0.021 120.207 120.200 -0.022 0.000 2.086 54 E HA -0.262 4.079 4.350 -0.016 0.000 0.205 54 E C 2.159 178.765 176.600 0.011 0.000 1.027 54 E CA 1.516 57.914 56.400 -0.004 0.000 0.830 54 E CB -0.257 29.449 29.700 0.011 0.000 0.751 54 E HN 0.264 nan 8.360 nan 0.000 0.456 55 L N 0.463 121.699 121.223 0.021 0.000 2.042 55 L HA -0.223 4.107 4.340 -0.016 0.000 0.210 55 L C 2.464 179.365 176.870 0.050 0.000 1.076 55 L CA 1.018 55.886 54.840 0.045 0.000 0.749 55 L CB -0.332 41.760 42.059 0.054 0.000 0.893 55 L HN 0.209 nan 8.230 nan 0.000 0.432 56 I N -0.590 119.964 120.570 -0.027 0.000 2.315 56 I HA -0.250 3.910 4.170 -0.016 0.000 0.248 56 I C 2.488 178.556 176.117 -0.082 0.000 1.117 56 I CA 1.055 62.252 61.300 -0.172 0.000 1.404 56 I CB -0.231 37.548 38.000 -0.369 0.000 1.071 56 I HN 0.252 nan 8.210 nan 0.000 0.419 57 E N 1.512 121.674 120.200 -0.063 0.000 2.152 57 E HA -0.183 4.157 4.350 -0.016 0.000 0.192 57 E C 1.519 178.152 176.600 0.056 0.000 0.983 57 E CA 1.230 57.615 56.400 -0.025 0.000 0.818 57 E CB -0.066 29.604 29.700 -0.049 0.000 0.758 57 E HN 0.333 nan 8.360 nan 0.000 0.467 58 N N 0.508 119.251 118.700 0.071 0.000 2.449 58 N HA 0.027 4.757 4.740 -0.016 0.000 0.191 58 N C -0.711 174.893 175.510 0.156 0.000 1.161 58 N CA 0.367 53.481 53.050 0.107 0.000 0.863 58 N CB 0.218 38.761 38.487 0.095 0.000 0.980 58 N HN 0.144 nan 8.380 nan 0.000 0.458 59 E N -0.057 120.257 120.200 0.191 0.000 2.360 59 E HA -0.248 4.092 4.350 -0.016 0.000 0.238 59 E C -0.877 175.761 176.600 0.063 0.000 1.186 59 E CA 0.610 57.145 56.400 0.225 0.000 0.719 59 E CB -1.019 28.816 29.700 0.226 0.000 1.236 59 E HN 0.495 nan 8.360 nan 0.000 0.386 60 E N 0.253 120.463 120.200 0.016 0.000 2.202 60 E HA 0.312 4.652 4.350 -0.016 0.000 0.272 60 E C -2.305 174.110 176.600 -0.309 0.000 0.951 60 E CA -2.264 54.002 56.400 -0.222 0.000 0.813 60 E CB 1.469 31.163 29.700 -0.010 0.000 1.151 60 E HN -0.034 nan 8.360 nan 0.000 0.398 61 P HA 0.082 nan 4.420 nan 0.000 0.272 61 P C -0.916 176.331 177.300 -0.088 0.000 1.230 61 P CA -0.172 62.672 63.100 -0.428 0.000 0.788 61 P CB 0.965 32.313 31.700 -0.586 0.000 0.949 62 V N 2.279 122.217 119.914 0.039 0.000 2.882 62 V HA 0.177 4.287 4.120 -0.016 0.000 0.295 62 V C -1.159 174.999 176.094 0.107 0.000 1.273 62 V CA -0.782 61.569 62.300 0.085 0.000 0.949 62 V CB 2.373 34.261 31.823 0.110 0.000 1.071 62 V HN 0.184 nan 8.190 nan 0.000 0.432 63 V N 7.787 127.744 119.914 0.072 0.000 2.432 63 V HA 0.428 4.538 4.120 -0.016 0.000 0.271 63 V C 0.082 176.196 176.094 0.033 0.000 1.046 63 V CA -0.217 62.120 62.300 0.061 0.000 0.945 63 V CB 1.188 33.043 31.823 0.053 0.000 0.992 63 V HN 0.683 nan 8.190 nan 0.000 0.471 64 L N 5.221 126.445 121.223 0.002 0.000 2.265 64 L HA 0.327 4.658 4.340 -0.016 0.000 0.289 64 L C 1.555 178.346 176.870 -0.132 0.000 1.033 64 L CA -0.272 54.520 54.840 -0.079 0.000 0.814 64 L CB 1.517 43.486 42.059 -0.151 0.000 1.203 64 L HN 0.819 nan 8.230 nan 0.000 0.423 65 T N -2.871 111.619 114.554 -0.107 0.000 3.055 65 T HA -0.066 4.275 4.350 -0.016 0.000 0.265 65 T C 0.607 175.208 174.700 -0.166 0.000 1.111 65 T CA 0.783 62.820 62.100 -0.105 0.000 1.118 65 T CB -0.202 68.630 68.868 -0.060 0.000 0.909 65 T HN 0.675 nan 8.240 nan 0.000 0.501 66 D N 1.023 121.286 120.400 -0.228 0.000 2.895 66 D HA 0.116 4.747 4.640 -0.016 0.000 0.350 66 D C 1.064 177.122 176.300 -0.403 0.000 1.389 66 D CA -0.190 53.654 54.000 -0.260 0.000 0.812 66 D CB -0.188 40.495 40.800 -0.194 0.000 1.164 66 D HN 0.378 nan 8.370 nan 0.000 0.455 67 T N -3.275 110.945 114.554 -0.557 0.000 3.014 67 T HA -0.047 4.294 4.350 -0.016 0.000 0.263 67 T C 1.022 175.344 174.700 -0.629 0.000 1.078 67 T CA 0.173 61.753 62.100 -0.866 0.000 1.135 67 T CB -0.310 67.754 68.868 -1.339 0.000 0.895 67 T HN 0.169 nan 8.240 nan 0.000 0.480 68 N N 0.210 118.639 118.700 -0.452 0.000 2.753 68 N HA -0.165 4.565 4.740 -0.016 0.000 0.251 68 N C 0.798 176.094 175.510 -0.357 0.000 1.097 68 N CA 0.838 53.693 53.050 -0.324 0.000 0.786 68 N CB -1.538 36.765 38.487 -0.305 0.000 1.137 68 N HN 0.410 nan 8.380 nan 0.000 0.566 69 L N 1.236 122.143 121.223 -0.527 0.000 2.021 69 L HA -0.146 4.185 4.340 -0.016 0.000 0.215 69 L C 1.726 178.195 176.870 -0.667 0.000 1.074 69 L CA 2.439 56.921 54.840 -0.597 0.000 0.760 69 L CB -0.199 41.424 42.059 -0.726 0.000 0.889 69 L HN 0.265 nan 8.230 nan 0.000 0.433 70 V N -3.442 116.059 119.914 -0.689 0.000 2.982 70 V HA 0.128 4.238 4.120 -0.016 0.000 0.368 70 V C 1.566 177.360 176.094 -0.500 0.000 1.350 70 V CA -0.224 61.494 62.300 -0.970 0.000 1.251 70 V CB -1.496 29.714 31.823 -1.022 0.000 1.284 70 V HN 0.506 nan 8.190 nan 0.000 0.533 71 Y N 3.084 123.162 120.300 -0.369 0.000 2.069 71 Y HA -0.103 4.439 4.550 -0.014 0.000 0.278 71 Y C -0.530 175.257 175.900 -0.188 0.000 1.175 71 Y CA 2.666 60.618 58.100 -0.246 0.000 1.134 71 Y CB -1.514 36.837 38.460 -0.182 0.000 0.965 71 Y HN 0.402 nan 8.280 nan 0.000 0.498 72 P HA -0.124 nan 4.420 nan 0.000 0.221 72 P C 0.897 177.939 177.300 -0.430 0.000 1.145 72 P CA 2.159 65.060 63.100 -0.331 0.000 0.795 72 P CB -0.297 31.426 31.700 0.038 0.000 0.775 73 A N -1.157 121.285 122.820 -0.631 0.000 2.195 73 A HA 0.080 4.390 4.320 -0.016 0.000 0.210 73 A C 1.873 178.853 177.584 -1.006 0.000 1.165 73 A CA 0.175 51.319 52.037 -1.488 0.000 0.806 73 A CB -1.165 16.769 19.000 -1.777 0.000 0.847 73 A HN 0.105 nan 8.150 nan 0.000 0.482 74 L N -0.014 120.821 121.223 -0.646 0.000 2.447 74 L HA -0.182 4.148 4.340 -0.016 0.000 0.225 74 L C 2.405 179.071 176.870 -0.339 0.000 1.148 74 L CA 1.740 56.318 54.840 -0.437 0.000 0.808 74 L CB -0.332 41.519 42.059 -0.347 0.000 0.928 74 L HN 0.620 nan 8.230 nan 0.000 0.448 75 K N -1.113 119.056 120.400 -0.386 0.000 2.400 75 K HA -0.066 4.244 4.320 -0.016 0.000 0.194 75 K C 0.017 176.520 176.600 -0.163 0.000 1.033 75 K CA -0.335 55.799 56.287 -0.255 0.000 1.021 75 K CB 0.068 32.400 32.500 -0.280 0.000 0.808 75 K HN -0.021 nan 8.250 nan 0.000 0.505 76 W N 4.239 125.315 121.300 -0.374 0.000 2.322 76 W HA 0.076 4.729 4.660 -0.011 0.000 0.328 76 W C 0.142 176.591 176.519 -0.118 0.000 1.395 76 W CA -0.979 56.186 57.345 -0.300 0.000 1.267 76 W CB -0.025 29.347 29.460 -0.147 0.000 1.259 76 W HN 0.329 nan 8.180 nan 0.000 0.560 77 D N 0.419 120.920 120.400 0.168 0.000 2.712 77 D HA 0.292 4.923 4.640 -0.016 0.000 0.252 77 D C 0.891 177.282 176.300 0.152 0.000 1.123 77 D CA -0.710 53.375 54.000 0.143 0.000 1.109 77 D CB 0.347 41.205 40.800 0.097 0.000 1.313 77 D HN 0.183 nan 8.370 nan 0.000 0.629 78 L N -0.620 120.676 121.223 0.122 0.000 2.056 78 L HA -0.062 4.268 4.340 -0.016 0.000 0.207 78 L C 2.500 179.421 176.870 0.086 0.000 1.078 78 L CA 1.421 56.336 54.840 0.126 0.000 0.749 78 L CB -0.296 41.810 42.059 0.078 0.000 0.901 78 L HN 0.516 nan 8.230 nan 0.000 0.433 79 E N -0.599 119.644 120.200 0.072 0.000 2.017 79 E HA -0.304 4.036 4.350 -0.016 0.000 0.193 79 E C 2.123 178.733 176.600 0.017 0.000 0.997 79 E CA 1.571 57.995 56.400 0.040 0.000 0.804 79 E CB -0.273 29.456 29.700 0.048 0.000 0.757 79 E HN 0.394 nan 8.360 nan 0.000 0.448 80 Y N 0.825 121.086 120.300 -0.066 0.000 2.151 80 Y HA -0.277 4.265 4.550 -0.013 0.000 0.284 80 Y C 1.876 177.631 175.900 -0.241 0.000 1.166 80 Y CA 1.642 59.678 58.100 -0.107 0.000 1.163 80 Y CB -0.007 38.427 38.460 -0.043 0.000 0.974 80 Y HN 0.070 nan 8.280 nan 0.000 0.511 81 L N -0.265 120.917 121.223 -0.068 0.000 2.044 81 L HA -0.221 4.109 4.340 -0.016 0.000 0.205 81 L C 2.670 179.064 176.870 -0.794 0.000 1.075 81 L CA 1.629 56.198 54.840 -0.451 0.000 0.747 81 L CB -0.685 41.122 42.059 -0.419 0.000 0.903 81 L HN 0.284 nan 8.230 nan 0.000 0.435 82 Q N 0.092 119.538 119.800 -0.590 0.000 2.112 82 Q HA -0.299 4.031 4.340 -0.016 0.000 0.206 82 Q C 1.955 177.783 176.000 -0.287 0.000 0.987 82 Q CA 2.029 57.584 55.803 -0.414 0.000 0.858 82 Q CB 0.088 28.815 28.738 -0.018 0.000 0.905 82 Q HN 0.319 nan 8.270 nan 0.000 0.420 83 E N 0.902 120.944 120.200 -0.263 0.000 2.019 83 E HA -0.200 4.140 4.350 -0.016 0.000 0.208 83 E C 1.247 177.676 176.600 -0.285 0.000 1.030 83 E CA 2.181 58.430 56.400 -0.252 0.000 0.856 83 E CB -0.233 29.292 29.700 -0.291 0.000 0.781 83 E HN 0.395 nan 8.360 nan 0.000 0.471 84 N N -0.439 118.023 118.700 -0.397 0.000 2.299 84 N HA -0.007 4.723 4.740 -0.016 0.000 0.187 84 N C 1.677 177.037 175.510 -0.249 0.000 1.099 84 N CA 0.317 53.165 53.050 -0.337 0.000 0.867 84 N CB 0.200 38.411 38.487 -0.460 0.000 0.974 84 N HN 0.193 nan 8.380 nan 0.000 0.477 85 I N 0.957 121.351 120.570 -0.292 0.000 2.454 85 I HA -0.106 4.054 4.170 -0.016 0.000 0.254 85 I C 1.118 177.237 176.117 0.003 0.000 1.156 85 I CA 0.949 62.145 61.300 -0.174 0.000 1.433 85 I CB -0.300 37.524 38.000 -0.294 0.000 1.082 85 I HN 0.233 nan 8.210 nan 0.000 0.432 86 G N -1.150 107.642 108.800 -0.012 0.000 2.447 86 G HA2 -0.126 3.824 3.960 -0.016 0.000 0.220 86 G HA3 -0.126 3.824 3.960 -0.016 0.000 0.220 86 G C 0.118 175.062 174.900 0.074 0.000 1.261 86 G CA 0.064 45.174 45.100 0.016 0.000 1.000 86 G HN 0.564 nan 8.290 nan 0.000 0.515 87 N N -0.076 118.637 118.700 0.022 0.000 2.238 87 N HA 0.635 5.366 4.740 -0.016 0.000 0.235 87 N C 1.120 176.587 175.510 -0.071 0.000 1.209 87 N CA 1.174 54.239 53.050 0.025 0.000 0.879 87 N CB 0.904 39.402 38.487 0.018 0.000 1.136 87 N HN 1.767 nan 8.380 nan 0.000 0.517 88 G N -0.761 107.915 108.800 -0.208 0.000 2.588 88 G HA2 0.355 4.306 3.960 -0.016 0.000 0.278 88 G HA3 0.355 4.306 3.960 -0.016 0.000 0.278 88 G C -0.820 173.739 174.900 -0.567 0.000 1.307 88 G CA -0.151 44.731 45.100 -0.362 0.000 1.016 88 G HN 0.319 nan 8.290 nan 0.000 0.503 89 D N -0.066 120.035 120.400 -0.498 0.000 2.277 89 D HA 0.297 4.927 4.640 -0.016 0.000 0.249 89 D C -0.845 175.129 176.300 -0.543 0.000 1.134 89 D CA 0.570 54.324 54.000 -0.411 0.000 0.863 89 D CB 1.071 41.738 40.800 -0.221 0.000 1.143 89 D HN 0.085 nan 8.370 nan 0.000 0.458 90 F N 0.982 120.895 119.950 -0.062 0.000 2.403 90 F HA 0.135 4.650 4.527 -0.019 0.000 0.355 90 F C 0.782 176.478 175.800 -0.174 0.000 1.119 90 F CA -1.024 56.917 58.000 -0.098 0.000 1.007 90 F CB 1.100 40.032 39.000 -0.114 0.000 1.194 90 F HN 0.017 nan 8.300 nan 0.000 0.443 91 S N 2.535 118.229 115.700 -0.010 0.000 2.555 91 S HA 0.198 4.658 4.470 -0.016 0.000 0.293 91 S C -0.117 174.335 174.600 -0.248 0.000 1.248 91 S CA -0.550 57.543 58.200 -0.179 0.000 1.096 91 S CB 0.275 63.363 63.200 -0.187 0.000 0.881 91 S HN 0.361 nan 8.310 nan 0.000 0.498 92 V N 4.897 124.616 119.914 -0.324 0.000 2.350 92 V HA 0.287 4.397 4.120 -0.016 0.000 0.285 92 V C -0.708 175.242 176.094 -0.241 0.000 1.014 92 V CA -0.775 61.349 62.300 -0.294 0.000 0.831 92 V CB 0.144 31.776 31.823 -0.318 0.000 1.000 92 V HN 0.779 nan 8.190 nan 0.000 0.433 93 Y N 2.269 122.556 120.300 -0.021 0.000 2.304 93 Y HA 0.502 5.042 4.550 -0.016 0.000 0.327 93 Y C 0.907 176.988 175.900 0.302 0.000 1.209 93 Y CA 0.342 58.510 58.100 0.112 0.000 1.299 93 Y CB 1.523 40.045 38.460 0.102 0.000 1.249 93 Y HN 0.558 nan 8.280 nan 0.000 0.519 94 S N 1.403 117.380 115.700 0.461 0.000 2.526 94 S HA 0.888 5.348 4.470 -0.016 0.000 0.293 94 S C -0.974 173.746 174.600 0.199 0.000 1.092 94 S CA -0.475 57.939 58.200 0.356 0.000 0.980 94 S CB 0.782 64.085 63.200 0.172 0.000 1.048 94 S HN 0.826 nan 8.310 nan 0.000 0.483 95 A N 1.820 124.607 122.820 -0.056 0.000 2.435 95 A HA 0.803 5.113 4.320 -0.016 0.000 0.296 95 A C 0.470 177.928 177.584 -0.209 0.000 1.147 95 A CA -0.364 51.449 52.037 -0.373 0.000 0.775 95 A CB 1.440 19.687 19.000 -1.256 0.000 1.340 95 A HN 0.802 nan 8.150 nan 0.000 0.427 96 S N -1.221 114.360 115.700 -0.198 0.000 2.512 96 S HA 0.287 4.747 4.470 -0.016 0.000 0.216 96 S C 0.765 175.292 174.600 -0.122 0.000 1.006 96 S CA 1.160 59.289 58.200 -0.118 0.000 0.915 96 S CB -0.118 63.030 63.200 -0.087 0.000 0.824 96 S HN 1.149 nan 8.310 nan 0.000 0.497 97 T N -0.726 113.719 114.554 -0.181 0.000 2.572 97 T HA 0.294 4.634 4.350 -0.016 0.000 0.274 97 T C 0.894 175.507 174.700 -0.144 0.000 0.949 97 T CA 0.062 62.059 62.100 -0.171 0.000 1.126 97 T CB 0.431 69.156 68.868 -0.238 0.000 1.478 97 T HN 0.401 nan 8.240 nan 0.000 0.492 98 H N 0.134 119.205 119.070 0.001 0.000 2.436 98 H HA 0.335 4.881 4.556 -0.017 0.000 0.294 98 H C 0.251 175.629 175.328 0.084 0.000 1.048 98 H CA 0.166 56.249 56.048 0.058 0.000 1.353 98 H CB 0.023 29.851 29.762 0.111 0.000 1.414 98 H HN 0.192 nan 8.280 nan 0.000 0.536 99 K N 0.777 121.190 120.400 0.022 0.000 2.322 99 K HA 0.164 4.474 4.320 -0.016 0.000 0.283 99 K C -1.235 175.384 176.600 0.031 0.000 1.042 99 K CA -0.361 56.007 56.287 0.135 0.000 0.958 99 K CB 0.903 33.461 32.500 0.097 0.000 0.984 99 K HN 0.071 nan 8.250 nan 0.000 0.473 100 F N 3.859 123.883 119.950 0.123 0.000 2.366 100 F HA 0.209 4.726 4.527 -0.017 0.000 0.328 100 F C -0.377 175.462 175.800 0.065 0.000 1.180 100 F CA -0.804 57.261 58.000 0.108 0.000 1.232 100 F CB 0.421 39.506 39.000 0.141 0.000 1.513 100 F HN 0.265 nan 8.300 nan 0.000 0.540 101 L N 3.451 124.795 121.223 0.201 0.000 2.600 101 L HA 0.012 4.342 4.340 -0.016 0.000 0.278 101 L C 0.223 177.232 176.870 0.232 0.000 1.139 101 L CA 0.092 55.045 54.840 0.188 0.000 0.933 101 L CB -0.714 41.437 42.059 0.154 0.000 1.266 101 L HN 0.435 nan 8.230 nan 0.000 0.471 102 Y N 5.706 125.997 120.300 -0.015 0.000 2.335 102 Y HA 0.392 4.932 4.550 -0.017 0.000 0.348 102 Y C -0.386 175.516 175.900 0.004 0.000 1.280 102 Y CA -0.565 57.441 58.100 -0.156 0.000 1.504 102 Y CB 0.491 38.737 38.460 -0.357 0.000 1.366 102 Y HN 0.493 nan 8.280 nan 0.000 0.621 103 Y N -0.251 119.503 120.300 -0.910 0.000 2.624 103 Y HA 0.348 4.888 4.550 -0.016 0.000 0.334 103 Y C -1.800 173.524 175.900 -0.959 0.000 1.155 103 Y CA -1.756 55.857 58.100 -0.812 0.000 1.046 103 Y CB 0.571 38.897 38.460 -0.224 0.000 1.316 103 Y HN 0.567 nan 8.280 nan 0.000 0.457 104 D N 1.612 121.761 120.400 -0.418 0.000 2.295 104 D HA 0.169 4.799 4.640 -0.016 0.000 0.248 104 D C 0.445 176.730 176.300 -0.024 0.000 1.154 104 D CA 0.197 54.046 54.000 -0.252 0.000 0.857 104 D CB 1.551 42.257 40.800 -0.158 0.000 1.117 104 D HN 0.824 nan 8.370 nan 0.000 0.468 105 E N 1.599 121.794 120.200 -0.008 0.000 2.031 105 E HA -0.180 4.161 4.350 -0.016 0.000 0.193 105 E C 1.739 178.364 176.600 0.042 0.000 0.994 105 E CA 1.127 57.579 56.400 0.087 0.000 0.800 105 E CB 0.267 29.996 29.700 0.047 0.000 0.752 105 E HN 0.237 nan 8.360 nan 0.000 0.447 106 K N 0.471 120.876 120.400 0.008 0.000 2.293 106 K HA -0.185 4.125 4.320 -0.016 0.000 0.204 106 K C 1.736 178.342 176.600 0.010 0.000 1.045 106 K CA 1.376 57.668 56.287 0.008 0.000 0.933 106 K CB -0.261 32.240 32.500 0.003 0.000 0.736 106 K HN 0.206 nan 8.250 nan 0.000 0.463 107 K N -0.923 119.471 120.400 -0.010 0.000 2.367 107 K HA 0.285 4.595 4.320 -0.016 0.000 0.194 107 K C 1.960 178.536 176.600 -0.040 0.000 1.027 107 K CA 0.145 56.423 56.287 -0.015 0.000 1.075 107 K CB 0.097 32.566 32.500 -0.053 0.000 0.845 107 K HN 0.195 nan 8.250 nan 0.000 0.529 108 M N 0.426 119.996 119.600 -0.050 0.000 2.213 108 M HA -0.150 4.320 4.480 -0.016 0.000 0.263 108 M C 2.307 178.619 176.300 0.019 0.000 1.062 108 M CA 1.441 56.720 55.300 -0.035 0.000 1.105 108 M CB -0.316 32.305 32.600 0.035 0.000 1.385 108 M HN 0.193 nan 8.290 nan 0.000 0.417 109 A N 1.030 123.860 122.820 0.016 0.000 1.917 109 A HA -0.206 4.104 4.320 -0.016 0.000 0.219 109 A C 1.847 179.423 177.584 -0.015 0.000 1.182 109 A CA 1.912 53.951 52.037 0.004 0.000 0.633 109 A CB -0.841 18.159 19.000 0.001 0.000 0.819 109 A HN 0.512 nan 8.150 nan 0.000 0.448 110 N N -1.028 117.677 118.700 0.008 0.000 2.149 110 N HA -0.101 4.629 4.740 -0.016 0.000 0.188 110 N C -0.420 174.947 175.510 -0.239 0.000 1.019 110 N CA 1.061 54.077 53.050 -0.057 0.000 0.857 110 N CB -0.248 38.322 38.487 0.137 0.000 0.997 110 N HN 0.460 nan 8.380 nan 0.000 0.426 111 F N 1.524 121.408 119.950 -0.109 0.000 2.449 111 F HA 0.309 4.827 4.527 -0.016 0.000 0.344 111 F C 1.169 176.954 175.800 -0.025 0.000 1.180 111 F CA -0.701 57.245 58.000 -0.089 0.000 1.209 111 F CB 1.044 39.911 39.000 -0.221 0.000 1.440 111 F HN -0.280 nan 8.300 nan 0.000 0.526 112 Q N 1.259 121.099 119.800 0.066 0.000 2.118 112 Q HA -0.219 4.111 4.340 -0.016 0.000 0.211 112 Q C 0.581 176.638 176.000 0.094 0.000 0.998 112 Q CA 1.546 57.384 55.803 0.058 0.000 0.872 112 Q CB -0.317 28.429 28.738 0.012 0.000 0.925 112 Q HN 0.647 nan 8.270 nan 0.000 0.414 113 N N -0.354 118.420 118.700 0.124 0.000 3.301 113 N HA 0.139 4.869 4.740 -0.016 0.000 0.289 113 N C -1.120 174.499 175.510 0.182 0.000 1.343 113 N CA -0.197 52.922 53.050 0.115 0.000 1.136 113 N CB -0.012 38.525 38.487 0.082 0.000 1.402 113 N HN -0.053 nan 8.380 nan 0.000 0.516 114 F N 1.794 121.733 119.950 -0.018 0.000 2.388 114 F HA 0.425 4.943 4.527 -0.016 0.000 0.358 114 F C -0.105 175.623 175.800 -0.120 0.000 1.122 114 F CA -1.025 56.930 58.000 -0.075 0.000 1.056 114 F CB 0.783 39.680 39.000 -0.172 0.000 1.155 114 F HN 0.179 nan 8.300 nan 0.000 0.461 115 K N 6.688 126.734 120.400 -0.591 0.000 2.250 115 K HA 0.548 4.859 4.320 -0.016 0.000 0.280 115 K C -2.903 173.152 176.600 -0.908 0.000 1.098 115 K CA -1.703 54.236 56.287 -0.580 0.000 0.916 115 K CB -0.683 31.658 32.500 -0.264 0.000 1.209 115 K HN 0.535 nan 8.250 nan 0.000 0.461 116 P HA 0.328 nan 4.420 nan 0.000 0.282 116 P C 0.670 177.804 177.300 -0.276 0.000 1.274 116 P CA -0.326 62.344 63.100 -0.716 0.000 0.770 116 P CB 1.554 32.902 31.700 -0.587 0.000 0.867 117 R N 1.161 121.572 120.500 -0.149 0.000 2.312 117 R HA 0.225 4.556 4.340 -0.016 0.000 0.205 117 R C 1.090 177.394 176.300 0.007 0.000 0.904 117 R CA 0.858 56.918 56.100 -0.066 0.000 1.052 117 R CB -0.766 29.494 30.300 -0.066 0.000 1.014 117 R HN 0.681 nan 8.270 nan 0.000 0.503 118 S N -0.275 115.502 115.700 0.129 0.000 2.704 118 S HA 0.703 5.163 4.470 -0.016 0.000 0.305 118 S C -0.763 173.974 174.600 0.228 0.000 1.107 118 S CA -0.847 57.469 58.200 0.193 0.000 0.993 118 S CB 1.685 65.052 63.200 0.279 0.000 1.110 118 S HN 0.301 nan 8.310 nan 0.000 0.534 119 N N 0.739 119.567 118.700 0.214 0.000 2.478 119 N HA 0.260 4.990 4.740 -0.016 0.000 0.291 119 N C -1.469 174.090 175.510 0.081 0.000 1.090 119 N CA -0.416 52.720 53.050 0.144 0.000 0.911 119 N CB 2.299 40.837 38.487 0.085 0.000 1.546 119 N HN 0.710 nan 8.380 nan 0.000 0.500 120 R N 1.350 121.825 120.500 -0.043 0.000 2.442 120 R HA 0.149 4.479 4.340 -0.016 0.000 0.291 120 R C -0.494 175.675 176.300 -0.218 0.000 1.069 120 R CA 0.190 56.074 56.100 -0.359 0.000 1.022 120 R CB 0.656 30.672 30.300 -0.475 0.000 0.976 120 R HN 0.565 nan 8.270 nan 0.000 0.443 121 E N 3.278 123.336 120.200 -0.237 0.000 2.260 121 E HA 0.114 4.454 4.350 -0.016 0.000 0.266 121 E C -1.071 175.433 176.600 -0.160 0.000 0.887 121 E CA -0.725 55.589 56.400 -0.144 0.000 0.777 121 E CB 1.144 30.801 29.700 -0.071 0.000 1.205 121 E HN 0.497 nan 8.360 nan 0.000 0.414 122 E N 4.468 124.589 120.200 -0.132 0.000 2.392 122 E HA 0.210 4.550 4.350 -0.016 0.000 0.264 122 E C 0.214 176.768 176.600 -0.076 0.000 1.024 122 E CA 0.444 56.778 56.400 -0.110 0.000 0.903 122 E CB 0.979 30.621 29.700 -0.097 0.000 0.963 122 E HN 0.651 nan 8.360 nan 0.000 0.432 123 M N -0.371 119.194 119.600 -0.058 0.000 3.644 123 M HA 0.449 4.919 4.480 -0.016 0.000 0.311 123 M C -1.522 174.785 176.300 0.012 0.000 1.411 123 M CA -1.087 54.192 55.300 -0.035 0.000 0.878 123 M CB 1.637 34.219 32.600 -0.031 0.000 1.848 123 M HN -0.102 nan 8.290 nan 0.000 0.502 124 K N 0.500 120.891 120.400 -0.015 0.000 2.207 124 K HA 0.422 4.733 4.320 -0.016 0.000 0.255 124 K C 0.055 176.717 176.600 0.104 0.000 0.941 124 K CA -0.553 55.765 56.287 0.052 0.000 0.825 124 K CB 1.816 34.255 32.500 -0.101 0.000 1.119 124 K HN 0.754 nan 8.250 nan 0.000 0.430 125 F N 2.405 122.524 119.950 0.283 0.000 2.063 125 F HA -0.375 4.140 4.527 -0.020 0.000 0.297 125 F C 2.453 178.322 175.800 0.116 0.000 1.099 125 F CA 2.708 60.826 58.000 0.196 0.000 1.220 125 F CB -0.126 38.958 39.000 0.140 0.000 0.972 125 F HN 0.852 nan 8.300 nan 0.000 0.487 126 H N -1.686 117.606 119.070 0.371 0.000 2.423 126 H HA -0.058 4.496 4.556 -0.004 0.000 0.297 126 H C 1.810 177.220 175.328 0.136 0.000 1.075 126 H CA 1.483 57.661 56.048 0.217 0.000 1.342 126 H CB -0.998 28.853 29.762 0.149 0.000 1.395 126 H HN 0.414 nan 8.280 nan 0.000 0.530 127 E N 0.247 120.295 120.200 -0.254 0.000 2.038 127 E HA -0.184 4.156 4.350 -0.016 0.000 0.195 127 E C 1.814 178.453 176.600 0.065 0.000 1.000 127 E CA 1.207 57.574 56.400 -0.055 0.000 0.803 127 E CB -0.361 29.265 29.700 -0.123 0.000 0.750 127 E HN 0.417 nan 8.360 nan 0.000 0.448 128 F N 2.290 122.169 119.950 -0.118 0.000 2.043 128 F HA -0.281 4.239 4.527 -0.012 0.000 0.297 128 F C 2.220 177.971 175.800 -0.082 0.000 1.118 128 F CA 1.387 59.306 58.000 -0.136 0.000 1.202 128 F CB -0.812 38.011 39.000 -0.294 0.000 0.965 128 F HN -0.211 nan 8.300 nan 0.000 0.482 129 V N 0.535 120.282 119.914 -0.278 0.000 2.469 129 V HA -0.312 3.798 4.120 -0.016 0.000 0.251 129 V C 2.270 178.278 176.094 -0.144 0.000 1.064 129 V CA 2.313 64.434 62.300 -0.299 0.000 1.066 129 V CB -0.899 30.906 31.823 -0.031 0.000 0.667 129 V HN 0.412 nan 8.190 nan 0.000 0.461 130 E N 0.026 120.209 120.200 -0.030 0.000 2.028 130 E HA -0.146 4.194 4.350 -0.016 0.000 0.190 130 E C 2.296 178.888 176.600 -0.014 0.000 0.984 130 E CA 0.880 57.282 56.400 0.004 0.000 0.800 130 E CB -0.227 29.509 29.700 0.059 0.000 0.758 130 E HN 0.522 nan 8.360 nan 0.000 0.448 131 K N 0.666 121.070 120.400 0.006 0.000 2.144 131 K HA -0.215 4.095 4.320 -0.016 0.000 0.209 131 K C 2.214 178.812 176.600 -0.002 0.000 1.047 131 K CA 1.109 57.414 56.287 0.029 0.000 0.927 131 K CB -0.224 32.331 32.500 0.091 0.000 0.716 131 K HN 0.174 nan 8.250 nan 0.000 0.454 132 L N 0.585 121.751 121.223 -0.094 0.000 2.162 132 L HA -0.161 4.169 4.340 -0.016 0.000 0.205 132 L C 2.881 179.699 176.870 -0.087 0.000 1.086 132 L CA 1.173 55.936 54.840 -0.128 0.000 0.778 132 L CB -0.307 41.536 42.059 -0.361 0.000 0.928 132 L HN 0.215 nan 8.230 nan 0.000 0.446 133 Q N -0.686 119.064 119.800 -0.084 0.000 2.230 133 Q HA -0.261 4.069 4.340 -0.016 0.000 0.202 133 Q C 1.734 177.724 176.000 -0.017 0.000 0.963 133 Q CA 1.703 57.479 55.803 -0.045 0.000 0.866 133 Q CB -0.794 27.922 28.738 -0.036 0.000 0.931 133 Q HN 0.588 nan 8.270 nan 0.000 0.452 134 D N 0.579 120.974 120.400 -0.009 0.000 2.087 134 D HA -0.120 4.510 4.640 -0.016 0.000 0.192 134 D C 1.751 178.057 176.300 0.010 0.000 0.993 134 D CA 1.515 55.518 54.000 0.006 0.000 0.828 134 D CB -0.274 40.535 40.800 0.014 0.000 0.968 134 D HN 0.572 nan 8.370 nan 0.000 0.448 135 I N 0.498 121.075 120.570 0.012 0.000 2.335 135 I HA -0.297 3.863 4.170 -0.016 0.000 0.251 135 I C 2.898 179.025 176.117 0.015 0.000 1.129 135 I CA 1.623 62.935 61.300 0.020 0.000 1.402 135 I CB -0.717 37.301 38.000 0.030 0.000 1.069 135 I HN 0.139 nan 8.210 nan 0.000 0.424 136 Q N 0.470 120.274 119.800 0.005 0.000 2.224 136 Q HA -0.164 4.166 4.340 -0.016 0.000 0.203 136 Q C 2.155 178.161 176.000 0.009 0.000 0.970 136 Q CA 1.888 57.694 55.803 0.005 0.000 0.865 136 Q CB -1.120 27.614 28.738 -0.006 0.000 0.922 136 Q HN 0.725 nan 8.270 nan 0.000 0.445 137 Q N 0.270 120.075 119.800 0.008 0.000 2.350 137 Q HA 0.189 4.520 4.340 -0.016 0.000 0.225 137 Q C 1.860 177.867 176.000 0.012 0.000 0.878 137 Q CA 0.809 56.618 55.803 0.010 0.000 0.935 137 Q CB 0.053 28.796 28.738 0.008 0.000 1.099 137 Q HN 0.919 nan 8.270 nan 0.000 0.527 138 R N -2.432 118.076 120.500 0.014 0.000 2.344 138 R HA 0.424 4.754 4.340 -0.016 0.000 0.209 138 R C 1.354 177.665 176.300 0.018 0.000 0.886 138 R CA 0.833 56.942 56.100 0.015 0.000 1.040 138 R CB 0.165 30.475 30.300 0.016 0.000 1.114 138 R HN 0.643 nan 8.270 nan 0.000 0.547 139 G N 0.554 109.366 108.800 0.020 0.000 2.149 139 G HA2 -0.213 3.737 3.960 -0.016 0.000 0.235 139 G HA3 -0.213 3.737 3.960 -0.016 0.000 0.235 139 G C 0.301 175.216 174.900 0.026 0.000 1.018 139 G CA -0.159 44.955 45.100 0.023 0.000 0.728 139 G HN 0.678 nan 8.290 nan 0.000 0.508 140 G N -1.122 107.695 108.800 0.027 0.000 2.667 140 G HA2 0.500 4.450 3.960 -0.016 0.000 0.250 140 G HA3 0.500 4.450 3.960 -0.016 0.000 0.250 140 G C 0.768 175.689 174.900 0.035 0.000 1.212 140 G CA 0.360 45.477 45.100 0.030 0.000 0.874 140 G HN 0.241 nan 8.290 nan 0.000 0.561 141 E N -0.451 119.769 120.200 0.033 0.000 2.075 141 E HA -0.029 4.311 4.350 -0.016 0.000 0.190 141 E C 1.187 177.810 176.600 0.039 0.000 0.969 141 E CA -0.047 56.374 56.400 0.036 0.000 0.815 141 E CB -0.162 29.553 29.700 0.025 0.000 0.776 141 E HN 0.697 nan 8.360 nan 0.000 0.457 142 E N 1.514 121.733 120.200 0.032 0.000 2.521 142 E HA -0.123 4.217 4.350 -0.016 0.000 0.270 142 E C -0.397 176.244 176.600 0.069 0.000 1.082 142 E CA 0.779 57.200 56.400 0.034 0.000 0.997 142 E CB 0.499 30.223 29.700 0.040 0.000 0.990 142 E HN -0.014 nan 8.360 nan 0.000 0.458 143 R N 2.026 122.577 120.500 0.085 0.000 2.774 143 R HA 0.580 4.910 4.340 -0.016 0.000 0.272 143 R C -1.030 175.507 176.300 0.394 0.000 1.000 143 R CA -0.800 55.421 56.100 0.201 0.000 0.906 143 R CB 1.404 31.834 30.300 0.217 0.000 1.227 143 R HN 0.397 nan 8.270 nan 0.000 0.468 144 L N 1.112 122.620 121.223 0.475 0.000 2.371 144 L HA 0.592 4.922 4.340 -0.016 0.000 0.262 144 L C -1.380 175.627 176.870 0.228 0.000 1.006 144 L CA -0.929 54.200 54.840 0.483 0.000 0.818 144 L CB 1.686 43.971 42.059 0.378 0.000 1.354 144 L HN 0.478 nan 8.230 nan 0.000 0.415 145 Y N 1.202 121.457 120.300 -0.076 0.000 2.602 145 Y HA 0.631 5.172 4.550 -0.015 0.000 0.342 145 Y C -0.871 174.877 175.900 -0.254 0.000 1.029 145 Y CA -0.883 57.028 58.100 -0.315 0.000 1.080 145 Y CB 2.279 40.273 38.460 -0.775 0.000 1.284 145 Y HN 0.362 nan 8.280 nan 0.000 0.485 146 L N 3.276 124.560 121.223 0.102 0.000 2.488 146 L HA 0.461 4.792 4.340 -0.016 0.000 0.250 146 L C -1.377 175.524 176.870 0.052 0.000 1.280 146 L CA -0.367 54.399 54.840 -0.123 0.000 0.929 146 L CB 0.514 42.263 42.059 -0.517 0.000 1.200 146 L HN 0.614 nan 8.230 nan 0.000 0.495 147 Q N 2.908 122.784 119.800 0.126 0.000 2.381 147 Q HA 0.260 4.591 4.340 -0.016 0.000 0.243 147 Q C -0.692 175.401 176.000 0.155 0.000 1.154 147 Q CA 0.274 56.138 55.803 0.100 0.000 0.899 147 Q CB 0.669 29.408 28.738 0.003 0.000 1.396 147 Q HN 0.401 nan 8.270 nan 0.000 0.485 148 Q N 1.529 121.406 119.800 0.127 0.000 2.290 148 Q HA 0.294 4.625 4.340 -0.016 0.000 0.269 148 Q C -0.775 175.327 176.000 0.170 0.000 1.016 148 Q CA -0.314 55.587 55.803 0.163 0.000 0.754 148 Q CB 1.582 30.473 28.738 0.254 0.000 1.247 148 Q HN 0.462 nan 8.270 nan 0.000 0.451 149 T N 2.882 117.518 114.554 0.136 0.000 2.855 149 T HA 0.159 4.499 4.350 -0.016 0.000 0.322 149 T C -0.366 174.414 174.700 0.132 0.000 1.088 149 T CA 0.008 62.183 62.100 0.123 0.000 1.104 149 T CB 0.131 69.047 68.868 0.081 0.000 0.996 149 T HN 0.625 nan 8.240 nan 0.000 0.549 150 L N 4.805 126.103 121.223 0.125 0.000 2.260 150 L HA 0.461 4.791 4.340 -0.016 0.000 0.289 150 L C -0.209 176.670 176.870 0.015 0.000 1.057 150 L CA -0.467 54.433 54.840 0.100 0.000 0.811 150 L CB 0.247 42.395 42.059 0.147 0.000 1.184 150 L HN 0.828 nan 8.230 nan 0.000 0.429 151 N N 0.615 119.306 118.700 -0.015 0.000 2.455 151 N HA 0.272 5.002 4.740 -0.016 0.000 0.278 151 N C 0.153 175.609 175.510 -0.090 0.000 1.291 151 N CA -0.550 52.462 53.050 -0.064 0.000 0.780 151 N CB 0.871 39.331 38.487 -0.045 0.000 1.520 151 N HN 0.470 nan 8.380 nan 0.000 0.486 152 D N -1.639 118.699 120.400 -0.104 0.000 2.432 152 D HA -0.313 4.317 4.640 -0.016 0.000 0.200 152 D C 0.835 177.084 176.300 -0.085 0.000 1.021 152 D CA 2.219 56.158 54.000 -0.102 0.000 0.936 152 D CB -1.147 39.604 40.800 -0.082 0.000 0.881 152 D HN 0.795 nan 8.370 nan 0.000 0.459 153 T N -1.689 112.816 114.554 -0.082 0.000 3.650 153 T HA 0.142 4.482 4.350 -0.016 0.000 0.254 153 T C 0.590 175.256 174.700 -0.056 0.000 1.130 153 T CA -0.010 62.040 62.100 -0.082 0.000 0.984 153 T CB -1.343 67.449 68.868 -0.126 0.000 1.039 153 T HN 0.245 nan 8.240 nan 0.000 0.586 154 V N -1.761 118.124 119.914 -0.049 0.000 2.483 154 V HA 0.888 4.998 4.120 -0.016 0.000 0.295 154 V C 0.844 176.912 176.094 -0.043 0.000 1.035 154 V CA -1.221 61.062 62.300 -0.028 0.000 0.896 154 V CB 0.843 32.649 31.823 -0.028 0.000 0.986 154 V HN 0.337 nan 8.190 nan 0.000 0.447 155 G N 2.631 111.404 108.800 -0.046 0.000 2.690 155 G HA2 0.383 4.333 3.960 -0.016 0.000 0.239 155 G HA3 0.383 4.333 3.960 -0.016 0.000 0.239 155 G C 1.046 175.922 174.900 -0.041 0.000 1.233 155 G CA 0.202 45.269 45.100 -0.054 0.000 0.847 155 G HN 1.480 nan 8.290 nan 0.000 0.588 156 R N -0.035 120.444 120.500 -0.035 0.000 2.112 156 R HA -0.156 4.174 4.340 -0.016 0.000 0.242 156 R C 2.604 178.911 176.300 0.012 0.000 1.137 156 R CA 2.519 58.611 56.100 -0.012 0.000 0.944 156 R CB -1.355 28.937 30.300 -0.014 0.000 0.857 156 R HN 0.487 nan 8.270 nan 0.000 0.435 157 K N -0.156 120.240 120.400 -0.006 0.000 2.211 157 K HA 0.109 4.419 4.320 -0.016 0.000 0.203 157 K C 2.269 178.944 176.600 0.125 0.000 1.050 157 K CA 1.095 57.409 56.287 0.045 0.000 0.945 157 K CB -0.281 32.207 32.500 -0.020 0.000 0.732 157 K HN 0.498 nan 8.250 nan 0.000 0.451 158 I N 0.301 120.909 120.570 0.063 0.000 2.439 158 I HA -0.092 4.068 4.170 -0.016 0.000 0.251 158 I C 2.185 178.398 176.117 0.160 0.000 1.139 158 I CA 1.033 62.400 61.300 0.112 0.000 1.438 158 I CB -1.075 36.905 38.000 -0.034 0.000 1.085 158 I HN -0.011 nan 8.210 nan 0.000 0.427 159 V N 0.225 120.190 119.914 0.085 0.000 2.427 159 V HA -0.252 3.858 4.120 -0.016 0.000 0.248 159 V C 2.667 178.856 176.094 0.158 0.000 1.051 159 V CA 1.155 63.504 62.300 0.083 0.000 1.048 159 V CB -0.497 31.336 31.823 0.016 0.000 0.666 159 V HN 0.281 nan 8.190 nan 0.000 0.456 160 M N -0.126 119.558 119.600 0.139 0.000 2.082 160 M HA -0.218 4.252 4.480 -0.016 0.000 0.258 160 M C 2.081 178.485 176.300 0.173 0.000 1.071 160 M CA 2.045 57.434 55.300 0.149 0.000 1.103 160 M CB -1.372 31.311 32.600 0.138 0.000 1.307 160 M HN 0.354 nan 8.290 nan 0.000 0.409 161 D N -0.247 120.286 120.400 0.223 0.000 2.127 161 D HA -0.206 4.424 4.640 -0.016 0.000 0.190 161 D C 1.808 178.061 176.300 -0.079 0.000 1.000 161 D CA 1.258 55.398 54.000 0.232 0.000 0.839 161 D CB -0.674 40.454 40.800 0.547 0.000 0.955 161 D HN 0.322 nan 8.370 nan 0.000 0.446 162 F N 0.933 120.688 119.950 -0.325 0.000 2.115 162 F HA -0.207 4.310 4.527 -0.017 0.000 0.300 162 F C 2.216 177.836 175.800 -0.301 0.000 1.092 162 F CA 1.243 58.787 58.000 -0.760 0.000 1.245 162 F CB -0.194 38.700 39.000 -0.177 0.000 0.995 162 F HN -0.070 nan 8.300 nan 0.000 0.481 163 L N -0.564 120.797 121.223 0.231 0.000 2.201 163 L HA -0.107 4.224 4.340 -0.016 0.000 0.212 163 L C 2.427 179.457 176.870 0.266 0.000 1.105 163 L CA 1.051 56.085 54.840 0.324 0.000 0.775 163 L CB -1.068 41.133 42.059 0.237 0.000 0.913 163 L HN 0.277 nan 8.230 nan 0.000 0.440 164 G N -1.047 107.833 108.800 0.134 0.000 3.026 164 G HA2 -0.031 3.920 3.960 -0.016 0.000 0.208 164 G HA3 -0.031 3.920 3.960 -0.016 0.000 0.208 164 G C 0.400 175.427 174.900 0.212 0.000 1.169 164 G CA -0.339 44.864 45.100 0.171 0.000 0.788 164 G HN -0.015 nan 8.290 nan 0.000 0.533 165 F N 0.141 119.988 119.950 -0.172 0.000 2.403 165 F HA 0.289 4.806 4.527 -0.018 0.000 0.320 165 F C 0.934 176.376 175.800 -0.596 0.000 1.176 165 F CA -1.944 55.727 58.000 -0.548 0.000 1.206 165 F CB 0.548 38.935 39.000 -1.021 0.000 1.235 165 F HN -0.029 nan 8.300 nan 0.000 0.565 166 N N 1.331 119.815 118.700 -0.361 0.000 3.111 166 N HA -0.020 4.711 4.740 -0.016 0.000 0.302 166 N C 0.981 176.417 175.510 -0.124 0.000 1.317 166 N CA -0.111 52.819 53.050 -0.199 0.000 1.151 166 N CB -0.473 37.906 38.487 -0.180 0.000 1.456 166 N HN 0.495 nan 8.380 nan 0.000 0.547 167 W N 0.690 122.056 121.300 0.109 0.000 2.277 167 W HA -0.363 4.287 4.660 -0.018 0.000 0.327 167 W C 2.259 178.816 176.519 0.062 0.000 1.284 167 W CA 1.385 58.788 57.345 0.097 0.000 1.277 167 W CB -0.754 28.765 29.460 0.097 0.000 1.141 167 W HN 0.389 nan 8.180 nan 0.000 0.482 168 N N -0.742 118.108 118.700 0.249 0.000 2.069 168 N HA -0.301 4.429 4.740 -0.016 0.000 0.196 168 N C 1.394 176.948 175.510 0.074 0.000 1.024 168 N CA 2.428 55.560 53.050 0.138 0.000 0.869 168 N CB -0.882 37.669 38.487 0.107 0.000 1.035 168 N HN 0.320 nan 8.380 nan 0.000 0.434 169 W N 0.710 121.949 121.300 -0.101 0.000 2.380 169 W HA 0.028 4.678 4.660 -0.016 0.000 0.317 169 W C 2.302 178.687 176.519 -0.223 0.000 1.196 169 W CA 1.382 58.614 57.345 -0.188 0.000 1.307 169 W CB -0.728 28.576 29.460 -0.261 0.000 1.157 169 W HN 0.182 nan 8.180 nan 0.000 0.483 170 I N 1.258 121.761 120.570 -0.111 0.000 2.286 170 I HA -0.357 3.803 4.170 -0.016 0.000 0.248 170 I C 1.764 177.726 176.117 -0.258 0.000 1.115 170 I CA 1.791 62.883 61.300 -0.346 0.000 1.392 170 I CB -0.455 37.476 38.000 -0.115 0.000 1.065 170 I HN 0.017 nan 8.210 nan 0.000 0.418 171 N N 1.003 119.691 118.700 -0.019 0.000 2.188 171 N HA -0.241 4.490 4.740 -0.016 0.000 0.184 171 N C 1.705 177.115 175.510 -0.167 0.000 1.018 171 N CA 1.179 54.236 53.050 0.012 0.000 0.858 171 N CB -0.354 38.208 38.487 0.124 0.000 0.989 171 N HN 0.397 nan 8.380 nan 0.000 0.426 172 K N 0.430 120.671 120.400 -0.266 0.000 2.288 172 K HA -0.011 4.299 4.320 -0.016 0.000 0.201 172 K C 1.513 177.820 176.600 -0.487 0.000 1.048 172 K CA 0.754 56.851 56.287 -0.315 0.000 0.956 172 K CB 0.249 32.581 32.500 -0.281 0.000 0.746 172 K HN 0.024 nan 8.250 nan 0.000 0.461 173 Q N 0.581 119.952 119.800 -0.714 0.000 2.187 173 Q HA -0.153 4.177 4.340 -0.016 0.000 0.199 173 Q C 1.930 177.407 176.000 -0.872 0.000 0.957 173 Q CA 1.185 56.470 55.803 -0.863 0.000 0.857 173 Q CB 0.107 28.149 28.738 -1.161 0.000 0.929 173 Q HN 0.534 nan 8.270 nan 0.000 0.453 174 Q N -0.227 119.165 119.800 -0.680 0.000 2.084 174 Q HA -0.133 4.197 4.340 -0.016 0.000 0.202 174 Q C 1.805 177.581 176.000 -0.374 0.000 0.978 174 Q CA 1.660 57.146 55.803 -0.528 0.000 0.844 174 Q CB -0.276 28.328 28.738 -0.223 0.000 0.898 174 Q HN 0.333 nan 8.270 nan 0.000 0.426 175 G N 1.348 109.977 108.800 -0.284 0.000 2.552 175 G HA2 -0.264 3.687 3.960 -0.016 0.000 0.216 175 G HA3 -0.264 3.687 3.960 -0.016 0.000 0.216 175 G C 1.369 176.125 174.900 -0.239 0.000 1.240 175 G CA 0.822 45.808 45.100 -0.191 0.000 0.796 175 G HN 0.279 nan 8.290 nan 0.000 0.568 176 K N 0.076 120.293 120.400 -0.305 0.000 2.360 176 K HA -0.054 4.256 4.320 -0.016 0.000 0.201 176 K C 2.328 178.741 176.600 -0.310 0.000 1.046 176 K CA 0.593 56.712 56.287 -0.280 0.000 0.940 176 K CB 0.025 32.346 32.500 -0.298 0.000 0.748 176 K HN 0.160 nan 8.250 nan 0.000 0.465 177 R N -1.273 118.950 120.500 -0.461 0.000 2.307 177 R HA 0.078 4.409 4.340 -0.016 0.000 0.200 177 R C 1.268 177.449 176.300 -0.198 0.000 0.893 177 R CA 0.767 56.584 56.100 -0.471 0.000 1.042 177 R CB 0.491 30.118 30.300 -1.120 0.000 1.059 177 R HN 0.325 nan 8.270 nan 0.000 0.530 178 G N 0.926 109.639 108.800 -0.146 0.000 2.148 178 G HA2 -0.212 3.738 3.960 -0.016 0.000 0.254 178 G HA3 -0.212 3.738 3.960 -0.016 0.000 0.254 178 G C -0.265 174.750 174.900 0.191 0.000 0.981 178 G CA 0.057 45.173 45.100 0.026 0.000 0.670 178 G HN 0.121 nan 8.290 nan 0.000 0.528 179 W N 0.843 122.132 121.300 -0.018 0.000 2.274 179 W HA 0.482 5.132 4.660 -0.017 0.000 0.345 179 W C 1.298 177.865 176.519 0.079 0.000 1.265 179 W CA -0.039 57.321 57.345 0.025 0.000 1.293 179 W CB -0.238 29.212 29.460 -0.016 0.000 1.175 179 W HN 0.408 nan 8.180 nan 0.000 0.577 180 G N 1.816 110.816 108.800 0.333 0.000 2.468 180 G HA2 0.297 4.247 3.960 -0.016 0.000 0.264 180 G HA3 0.297 4.247 3.960 -0.016 0.000 0.264 180 G C -0.342 174.767 174.900 0.348 0.000 1.460 180 G CA -0.723 44.531 45.100 0.255 0.000 1.060 180 G HN 0.526 nan 8.290 nan 0.000 0.543 181 Q N -1.046 118.904 119.800 0.250 0.000 2.454 181 Q HA 0.331 4.661 4.340 -0.016 0.000 0.247 181 Q C 0.207 176.330 176.000 0.204 0.000 1.028 181 Q CA -0.540 55.407 55.803 0.239 0.000 0.910 181 Q CB 1.019 29.837 28.738 0.133 0.000 1.276 181 Q HN 0.389 nan 8.270 nan 0.000 0.489 182 L N 2.415 123.685 121.223 0.077 0.000 2.499 182 L HA -0.033 4.297 4.340 -0.016 0.000 0.273 182 L C 0.889 177.708 176.870 -0.085 0.000 1.195 182 L CA 0.730 55.378 54.840 -0.320 0.000 0.882 182 L CB 0.726 42.699 42.059 -0.144 0.000 1.133 182 L HN 1.143 nan 8.230 nan 0.000 0.483 183 T N -0.833 113.678 114.554 -0.072 0.000 3.018 183 T HA 0.178 4.518 4.350 -0.016 0.000 0.246 183 T C 0.552 175.281 174.700 0.048 0.000 1.026 183 T CA 0.405 62.511 62.100 0.011 0.000 1.081 183 T CB 0.243 69.114 68.868 0.005 0.000 0.970 183 T HN 0.700 nan 8.240 nan 0.000 0.475 184 S N -0.092 115.678 115.700 0.116 0.000 2.661 184 S HA 0.580 5.040 4.470 -0.016 0.000 0.268 184 S C -2.083 172.633 174.600 0.194 0.000 1.162 184 S CA -1.137 57.154 58.200 0.152 0.000 0.817 184 S CB 1.018 64.293 63.200 0.126 0.000 1.141 184 S HN 0.243 nan 8.310 nan 0.000 0.477 185 N N 0.029 118.829 118.700 0.168 0.000 2.609 185 N HA 0.514 5.244 4.740 -0.016 0.000 0.268 185 N C -1.791 173.793 175.510 0.123 0.000 1.106 185 N CA -0.321 52.779 53.050 0.084 0.000 0.823 185 N CB 1.156 39.718 38.487 0.126 0.000 1.263 185 N HN 0.530 nan 8.380 nan 0.000 0.533 186 L N 2.398 123.717 121.223 0.160 0.000 2.367 186 L HA 0.422 4.752 4.340 -0.016 0.000 0.275 186 L C -0.790 176.129 176.870 0.082 0.000 1.129 186 L CA -0.389 54.552 54.840 0.168 0.000 0.839 186 L CB 0.700 42.936 42.059 0.295 0.000 1.133 186 L HN 0.432 nan 8.230 nan 0.000 0.453 187 L N 5.780 127.080 121.223 0.128 0.000 2.282 187 L HA 0.644 4.975 4.340 -0.016 0.000 0.288 187 L C -1.321 175.621 176.870 0.120 0.000 1.033 187 L CA -0.072 54.854 54.840 0.144 0.000 0.807 187 L CB 1.161 43.354 42.059 0.224 0.000 1.209 187 L HN 0.437 nan 8.230 nan 0.000 0.423 188 L N 6.496 127.786 121.223 0.112 0.000 2.386 188 L HA 0.648 4.978 4.340 -0.016 0.000 0.271 188 L C -0.791 176.188 176.870 0.181 0.000 0.993 188 L CA -0.099 54.840 54.840 0.164 0.000 0.819 188 L CB 1.954 44.131 42.059 0.197 0.000 1.294 188 L HN 0.497 nan 8.230 nan 0.000 0.414 189 I N 1.433 122.106 120.570 0.171 0.000 2.569 189 I HA 0.854 5.014 4.170 -0.016 0.000 0.290 189 I C 0.097 176.195 176.117 -0.031 0.000 1.088 189 I CA -0.298 61.069 61.300 0.111 0.000 1.047 189 I CB 2.281 40.400 38.000 0.198 0.000 1.237 189 I HN 0.688 nan 8.210 nan 0.000 0.421 190 G N 5.029 113.712 108.800 -0.194 0.000 2.663 190 G HA2 0.731 4.681 3.960 -0.016 0.000 0.299 190 G HA3 0.731 4.681 3.960 -0.016 0.000 0.299 190 G C -1.456 173.320 174.900 -0.207 0.000 1.372 190 G CA -0.814 43.995 45.100 -0.484 0.000 0.781 190 G HN 0.357 nan 8.290 nan 0.000 0.491 191 M N 0.857 120.360 119.600 -0.161 0.000 2.598 191 M HA 0.333 4.803 4.480 -0.016 0.000 0.317 191 M C 0.276 176.578 176.300 0.004 0.000 1.201 191 M CA -0.736 54.549 55.300 -0.025 0.000 0.971 191 M CB 1.825 34.452 32.600 0.043 0.000 1.657 191 M HN 0.734 nan 8.290 nan 0.000 0.470 192 E N 0.400 120.619 120.200 0.032 0.000 2.508 192 E HA 0.155 4.495 4.350 -0.016 0.000 0.266 192 E C 0.901 177.543 176.600 0.070 0.000 1.010 192 E CA 0.420 56.851 56.400 0.052 0.000 0.955 192 E CB -0.094 29.639 29.700 0.055 0.000 0.946 192 E HN 0.898 nan 8.360 nan 0.000 0.454 193 G N 2.396 111.240 108.800 0.073 0.000 2.304 193 G HA2 -0.329 3.621 3.960 -0.016 0.000 0.252 193 G HA3 -0.329 3.621 3.960 -0.016 0.000 0.252 193 G C 0.181 175.160 174.900 0.131 0.000 1.014 193 G CA 0.184 45.331 45.100 0.078 0.000 0.619 193 G HN 0.606 nan 8.290 nan 0.000 0.525 194 N N 0.321 119.122 118.700 0.169 0.000 2.294 194 N HA 0.346 5.076 4.740 -0.016 0.000 0.248 194 N C 0.054 175.744 175.510 0.300 0.000 1.242 194 N CA 0.779 54.003 53.050 0.290 0.000 0.848 194 N CB 1.094 39.697 38.487 0.192 0.000 1.084 194 N HN 0.403 nan 8.380 nan 0.000 0.457 195 V N 1.463 121.622 119.914 0.408 0.000 2.588 195 V HA 0.372 4.482 4.120 -0.016 0.000 0.304 195 V C -0.256 176.015 176.094 0.295 0.000 1.042 195 V CA -0.790 61.679 62.300 0.282 0.000 0.877 195 V CB 2.079 34.088 31.823 0.310 0.000 0.996 195 V HN 0.625 nan 8.190 nan 0.000 0.425 196 T N 6.262 120.888 114.554 0.121 0.000 2.756 196 T HA 0.459 4.800 4.350 -0.016 0.000 0.290 196 T C -2.694 171.994 174.700 -0.020 0.000 0.985 196 T CA -1.432 60.714 62.100 0.075 0.000 0.955 196 T CB 1.511 70.404 68.868 0.042 0.000 0.930 196 T HN 0.393 nan 8.240 nan 0.000 0.451 197 P HA 0.330 nan 4.420 nan 0.000 0.274 197 P C -0.291 177.064 177.300 0.090 0.000 1.231 197 P CA -0.632 62.481 63.100 0.022 0.000 0.790 197 P CB 0.337 32.063 31.700 0.043 0.000 0.951 198 A N 2.998 125.823 122.820 0.008 0.000 2.591 198 A HA 0.163 4.473 4.320 -0.016 0.000 0.244 198 A C 0.540 178.307 177.584 0.305 0.000 1.031 198 A CA 0.850 52.987 52.037 0.166 0.000 0.767 198 A CB -0.999 18.106 19.000 0.175 0.000 0.942 198 A HN 0.797 nan 8.150 nan 0.000 0.514 199 H N 0.149 119.250 119.070 0.052 0.000 2.960 199 H HA 0.656 5.202 4.556 -0.016 0.000 0.323 199 H C -1.408 173.723 175.328 -0.328 0.000 1.326 199 H CA -0.564 55.432 56.048 -0.088 0.000 1.124 199 H CB 0.984 30.620 29.762 -0.210 0.000 1.853 199 H HN 0.851 nan 8.280 nan 0.000 0.536 200 Y N -0.169 119.813 120.300 -0.530 0.000 2.512 200 Y HA 0.613 5.153 4.550 -0.016 0.000 0.348 200 Y C -1.355 174.453 175.900 -0.153 0.000 0.990 200 Y CA -1.014 56.796 58.100 -0.483 0.000 1.033 200 Y CB 1.782 39.783 38.460 -0.766 0.000 1.259 200 Y HN 0.460 nan 8.280 nan 0.000 0.461 201 D N 1.642 122.077 120.400 0.058 0.000 2.340 201 D HA 0.212 4.843 4.640 -0.016 0.000 0.243 201 D C -0.324 175.875 176.300 -0.168 0.000 0.988 201 D CA -0.553 53.414 54.000 -0.055 0.000 0.959 201 D CB 2.026 42.895 40.800 0.115 0.000 1.226 201 D HN 0.873 nan 8.370 nan 0.000 0.509 202 E N -0.553 119.474 120.200 -0.289 0.000 2.474 202 E HA 0.036 4.376 4.350 -0.016 0.000 0.195 202 E C -0.147 176.214 176.600 -0.399 0.000 1.039 202 E CA 0.149 56.233 56.400 -0.528 0.000 0.881 202 E CB 0.579 30.072 29.700 -0.346 0.000 0.970 202 E HN 0.245 nan 8.360 nan 0.000 0.486 203 Q N 1.009 120.681 119.800 -0.215 0.000 2.309 203 Q HA 0.234 4.565 4.340 -0.016 0.000 0.264 203 Q C -0.409 175.535 176.000 -0.093 0.000 1.008 203 Q CA -0.756 54.987 55.803 -0.101 0.000 0.853 203 Q CB 1.685 30.451 28.738 0.047 0.000 1.314 203 Q HN 0.030 nan 8.270 nan 0.000 0.448 204 Q N 2.046 121.668 119.800 -0.297 0.000 2.361 204 Q HA 0.089 4.419 4.340 -0.016 0.000 0.276 204 Q C -0.370 175.459 176.000 -0.286 0.000 1.022 204 Q CA 0.541 56.043 55.803 -0.501 0.000 0.898 204 Q CB 0.322 28.252 28.738 -1.347 0.000 1.246 204 Q HN 0.472 nan 8.270 nan 0.000 0.410 205 N N 1.421 119.902 118.700 -0.364 0.000 2.287 205 N HA 0.337 5.068 4.740 -0.016 0.000 0.289 205 N C -2.046 173.283 175.510 -0.302 0.000 1.066 205 N CA -0.520 52.311 53.050 -0.365 0.000 0.841 205 N CB 0.931 39.104 38.487 -0.524 0.000 1.599 205 N HN 0.230 nan 8.380 nan 0.000 0.476 206 F N 2.767 122.777 119.950 0.100 0.000 2.375 206 F HA 0.435 4.952 4.527 -0.017 0.000 0.361 206 F C -0.372 175.495 175.800 0.112 0.000 1.117 206 F CA -0.851 57.240 58.000 0.151 0.000 1.037 206 F CB 0.676 39.757 39.000 0.136 0.000 1.192 206 F HN 0.363 nan 8.300 nan 0.000 0.452 207 F N 3.835 123.844 119.950 0.099 0.000 2.350 207 F HA 0.673 5.190 4.527 -0.015 0.000 0.365 207 F C -0.088 175.719 175.800 0.011 0.000 1.122 207 F CA -0.626 57.364 58.000 -0.017 0.000 1.139 207 F CB 0.365 39.304 39.000 -0.101 0.000 1.220 207 F HN 0.492 nan 8.300 nan 0.000 0.499 208 A N 5.912 128.631 122.820 -0.168 0.000 2.256 208 A HA 0.478 4.788 4.320 -0.016 0.000 0.317 208 A C -0.651 176.750 177.584 -0.306 0.000 1.318 208 A CA -0.646 51.285 52.037 -0.176 0.000 0.894 208 A CB 0.731 19.663 19.000 -0.114 0.000 1.165 208 A HN 0.693 nan 8.150 nan 0.000 0.525 209 Q N 2.044 121.703 119.800 -0.235 0.000 2.259 209 Q HA 0.646 4.976 4.340 -0.016 0.000 0.249 209 Q C -0.162 175.687 176.000 -0.252 0.000 0.914 209 Q CA 0.168 55.831 55.803 -0.234 0.000 0.904 209 Q CB 0.929 29.591 28.738 -0.126 0.000 1.213 209 Q HN 0.689 nan 8.270 nan 0.000 0.428 210 I N 1.121 121.550 120.570 -0.235 0.000 3.650 210 I HA 0.267 4.428 4.170 -0.016 0.000 0.261 210 I C 0.100 176.105 176.117 -0.186 0.000 1.154 210 I CA -0.145 61.010 61.300 -0.242 0.000 1.418 210 I CB 0.518 38.377 38.000 -0.236 0.000 1.539 210 I HN 0.433 nan 8.210 nan 0.000 0.449 211 K N 1.063 121.388 120.400 -0.125 0.000 2.427 211 K HA 0.536 4.847 4.320 -0.016 0.000 0.252 211 K C -0.559 175.991 176.600 -0.084 0.000 0.931 211 K CA 0.114 56.348 56.287 -0.088 0.000 0.793 211 K CB 1.975 34.471 32.500 -0.005 0.000 1.211 211 K HN 0.269 nan 8.250 nan 0.000 0.426 212 G N 2.038 110.781 108.800 -0.095 0.000 2.814 212 G HA2 -0.254 3.696 3.960 -0.016 0.000 0.677 212 G HA3 -0.254 3.696 3.960 -0.016 0.000 0.677 212 G C -1.659 173.148 174.900 -0.155 0.000 1.429 212 G CA -0.686 44.408 45.100 -0.010 0.000 0.868 212 G HN 0.467 nan 8.290 nan 0.000 0.553 213 Y N 0.724 121.046 120.300 0.037 0.000 2.341 213 Y HA 0.616 5.156 4.550 -0.017 0.000 0.337 213 Y C 0.994 176.886 175.900 -0.013 0.000 1.014 213 Y CA -0.415 57.687 58.100 0.004 0.000 1.111 213 Y CB 1.922 40.369 38.460 -0.022 0.000 1.194 213 Y HN 0.506 nan 8.280 nan 0.000 0.462 214 K N 3.001 123.472 120.400 0.119 0.000 2.203 214 K HA 0.495 4.806 4.320 -0.016 0.000 0.251 214 K C -0.587 176.021 176.600 0.014 0.000 0.944 214 K CA -1.156 55.192 56.287 0.102 0.000 0.829 214 K CB 2.112 34.734 32.500 0.203 0.000 1.125 214 K HN 0.521 nan 8.250 nan 0.000 0.430 215 R N 2.701 123.197 120.500 -0.006 0.000 2.295 215 R HA 0.312 4.642 4.340 -0.016 0.000 0.324 215 R C -1.376 174.946 176.300 0.038 0.000 0.968 215 R CA -0.442 55.639 56.100 -0.033 0.000 0.837 215 R CB 0.529 30.803 30.300 -0.044 0.000 1.133 215 R HN 0.697 nan 8.270 nan 0.000 0.450 216 C N 6.520 125.819 119.300 -0.002 0.000 2.281 216 C HA 0.521 4.971 4.460 -0.016 0.000 0.325 216 C C 0.276 175.301 174.990 0.059 0.000 1.282 216 C CA -0.805 58.205 59.018 -0.013 0.000 1.640 216 C CB -0.007 27.635 27.740 -0.164 0.000 2.288 216 C HN 0.716 nan 8.230 nan 0.000 0.507 217 I N 4.171 124.827 120.570 0.144 0.000 2.339 217 I HA 0.417 4.577 4.170 -0.016 0.000 0.290 217 I C -0.603 175.465 176.117 -0.080 0.000 0.994 217 I CA -0.213 61.119 61.300 0.053 0.000 1.191 217 I CB 0.984 39.071 38.000 0.144 0.000 1.343 217 I HN 0.353 nan 8.210 nan 0.000 0.458 218 L N 6.908 128.028 121.223 -0.173 0.000 2.342 218 L HA 0.599 4.929 4.340 -0.016 0.000 0.271 218 L C -0.900 175.786 176.870 -0.308 0.000 1.008 218 L CA -0.214 54.596 54.840 -0.051 0.000 0.818 218 L CB 1.436 43.596 42.059 0.168 0.000 1.296 218 L HN 0.271 nan 8.230 nan 0.000 0.427 219 F N 2.213 122.369 119.950 0.343 0.000 2.547 219 F HA 0.585 5.102 4.527 -0.017 0.000 0.316 219 F C -2.160 173.516 175.800 -0.208 0.000 1.121 219 F CA -2.158 55.914 58.000 0.119 0.000 0.911 219 F CB 1.567 40.552 39.000 -0.024 0.000 1.179 219 F HN 0.276 nan 8.300 nan 0.000 0.443 220 P HA 0.153 nan 4.420 nan 0.000 0.272 220 P C -2.281 174.694 177.300 -0.541 0.000 1.223 220 P CA -1.452 60.810 63.100 -1.398 0.000 0.784 220 P CB 0.620 31.727 31.700 -0.988 0.000 0.923 221 P HA -0.228 nan 4.420 nan 0.000 0.218 221 P C 0.910 178.191 177.300 -0.030 0.000 1.152 221 P CA 1.846 64.851 63.100 -0.158 0.000 0.857 221 P CB -0.349 31.249 31.700 -0.171 0.000 0.787 222 D N -1.087 119.246 120.400 -0.112 0.000 2.371 222 D HA -0.136 4.495 4.640 -0.016 0.000 0.234 222 D C 1.088 177.359 176.300 -0.048 0.000 1.049 222 D CA 0.631 54.595 54.000 -0.060 0.000 0.907 222 D CB -0.914 39.847 40.800 -0.065 0.000 0.891 222 D HN 0.268 nan 8.370 nan 0.000 0.531 223 Q N -0.893 118.865 119.800 -0.069 0.000 2.222 223 Q HA 0.117 4.447 4.340 -0.016 0.000 0.206 223 Q C 0.713 176.558 176.000 -0.259 0.000 0.877 223 Q CA -0.553 55.146 55.803 -0.172 0.000 0.958 223 Q CB -0.127 28.476 28.738 -0.224 0.000 1.075 223 Q HN 0.224 nan 8.270 nan 0.000 0.483 224 F N 3.177 123.022 119.950 -0.175 0.000 2.063 224 F HA -0.335 4.182 4.527 -0.016 0.000 0.298 224 F C 2.156 177.760 175.800 -0.327 0.000 1.105 224 F CA 2.442 60.363 58.000 -0.132 0.000 1.215 224 F CB 0.146 39.107 39.000 -0.065 0.000 0.972 224 F HN 0.230 nan 8.300 nan 0.000 0.483 225 E N -1.228 118.922 120.200 -0.084 0.000 2.478 225 E HA -0.123 4.217 4.350 -0.016 0.000 0.198 225 E C 1.747 177.980 176.600 -0.612 0.000 1.046 225 E CA 1.101 57.310 56.400 -0.319 0.000 0.870 225 E CB -0.970 28.662 29.700 -0.114 0.000 0.818 225 E HN 0.481 nan 8.360 nan 0.000 0.527 226 C N 0.317 119.318 119.300 -0.497 0.000 2.696 226 C HA 0.324 4.774 4.460 -0.016 0.000 0.264 226 C C 1.937 176.716 174.990 -0.350 0.000 1.288 226 C CA -0.287 58.521 59.018 -0.350 0.000 1.717 226 C CB -0.749 26.823 27.740 -0.280 0.000 1.893 226 C HN 0.409 nan 8.230 nan 0.000 0.577 227 L N -1.911 118.869 121.223 -0.737 0.000 2.672 227 L HA 0.247 4.577 4.340 -0.016 0.000 0.236 227 L C -0.182 176.313 176.870 -0.623 0.000 1.092 227 L CA -0.011 54.355 54.840 -0.790 0.000 0.887 227 L CB 0.154 41.280 42.059 -1.555 0.000 1.168 227 L HN 0.225 nan 8.230 nan 0.000 0.502 228 Y N -0.437 119.505 120.300 -0.597 0.000 2.987 228 Y HA -0.157 4.383 4.550 -0.017 0.000 0.177 228 Y C -2.104 173.566 175.900 -0.383 0.000 1.560 228 Y CA -1.154 56.680 58.100 -0.443 0.000 0.893 228 Y CB -1.976 36.217 38.460 -0.446 0.000 1.372 228 Y HN 0.156 nan 8.280 nan 0.000 0.397 229 P HA -0.062 nan 4.420 nan 0.000 0.265 229 P C 0.206 177.535 177.300 0.049 0.000 1.193 229 P CA 0.294 63.480 63.100 0.143 0.000 0.765 229 P CB 0.446 32.320 31.700 0.291 0.000 0.823 230 Y N 3.769 124.085 120.300 0.026 0.000 2.986 230 Y HA -0.094 4.447 4.550 -0.016 0.000 0.342 230 Y C -0.877 175.037 175.900 0.022 0.000 1.275 230 Y CA -0.487 57.567 58.100 -0.076 0.000 1.527 230 Y CB -1.273 37.060 38.460 -0.212 0.000 1.296 230 Y HN 0.396 nan 8.280 nan 0.000 0.628 231 P HA -0.084 nan 4.420 nan 0.000 0.267 231 P C 0.747 178.163 177.300 0.192 0.000 1.201 231 P CA 0.093 63.322 63.100 0.217 0.000 0.775 231 P CB 0.738 32.614 31.700 0.293 0.000 0.854 232 V N 2.232 122.228 119.914 0.136 0.000 2.392 232 V HA -0.252 3.858 4.120 -0.016 0.000 0.249 232 V C 1.928 177.979 176.094 -0.072 0.000 1.059 232 V CA 2.075 64.376 62.300 0.001 0.000 1.051 232 V CB -1.602 30.152 31.823 -0.116 0.000 0.658 232 V HN 0.634 nan 8.190 nan 0.000 0.455 233 H N -2.527 116.664 119.070 0.202 0.000 2.547 233 H HA 0.054 4.600 4.556 -0.016 0.000 0.272 233 H C 1.274 176.724 175.328 0.203 0.000 0.989 233 H CA 0.263 56.454 56.048 0.238 0.000 1.214 233 H CB -0.110 29.845 29.762 0.321 0.000 1.389 233 H HN 0.431 nan 8.280 nan 0.000 0.577 234 H N 1.218 120.242 119.070 -0.078 0.000 2.707 234 H HA -0.024 4.522 4.556 -0.016 0.000 0.359 234 H C -1.653 173.377 175.328 -0.497 0.000 1.113 234 H CA -1.740 53.890 56.048 -0.696 0.000 1.422 234 H CB 1.455 30.742 29.762 -0.792 0.000 1.443 234 H HN 0.071 nan 8.280 nan 0.000 0.591 235 P HA -0.103 nan 4.420 nan 0.000 0.218 235 P C 1.014 178.079 177.300 -0.393 0.000 1.148 235 P CA 1.114 63.827 63.100 -0.645 0.000 0.822 235 P CB 0.086 31.154 31.700 -1.053 0.000 0.784 236 C N -0.770 118.328 119.300 -0.336 0.000 2.551 236 C HA 0.115 4.566 4.460 -0.016 0.000 0.284 236 C C 0.967 175.878 174.990 -0.132 0.000 1.329 236 C CA -0.932 57.903 59.018 -0.305 0.000 1.683 236 C CB -2.500 24.727 27.740 -0.855 0.000 1.730 236 C HN 0.257 nan 8.230 nan 0.000 0.591 237 D N 0.861 121.231 120.400 -0.051 0.000 2.795 237 D HA -0.136 4.494 4.640 -0.016 0.000 0.221 237 D C 1.132 177.428 176.300 -0.007 0.000 1.108 237 D CA 1.198 55.210 54.000 0.020 0.000 0.832 237 D CB 0.349 41.133 40.800 -0.026 0.000 1.183 237 D HN 0.500 nan 8.370 nan 0.000 0.503 238 R N -0.047 120.448 120.500 -0.009 0.000 3.785 238 R HA -0.230 4.101 4.340 -0.016 0.000 0.476 238 R C 0.185 176.449 176.300 -0.061 0.000 0.905 238 R CA 1.274 57.193 56.100 -0.301 0.000 1.412 238 R CB -1.192 28.742 30.300 -0.610 0.000 2.077 238 R HN 0.654 nan 8.270 nan 0.000 0.504 239 Q N 0.192 120.110 119.800 0.196 0.000 2.199 239 Q HA 0.472 4.802 4.340 -0.016 0.000 0.232 239 Q C -0.090 176.216 176.000 0.509 0.000 0.969 239 Q CA -0.245 55.775 55.803 0.361 0.000 0.925 239 Q CB 1.757 30.668 28.738 0.288 0.000 1.198 239 Q HN 0.036 nan 8.270 nan 0.000 0.494 240 S N -0.326 115.619 115.700 0.407 0.000 2.525 240 S HA 0.136 4.596 4.470 -0.016 0.000 0.290 240 S C 0.254 174.819 174.600 -0.058 0.000 1.152 240 S CA -0.387 57.897 58.200 0.139 0.000 1.072 240 S CB 1.156 64.382 63.200 0.044 0.000 1.027 240 S HN 0.625 nan 8.310 nan 0.000 0.500 241 Q N 1.854 121.377 119.800 -0.462 0.000 2.354 241 Q HA 0.159 4.490 4.340 -0.016 0.000 0.203 241 Q C -0.014 175.603 176.000 -0.639 0.000 0.933 241 Q CA 0.289 55.671 55.803 -0.702 0.000 0.901 241 Q CB 0.224 28.384 28.738 -0.964 0.000 1.007 241 Q HN 0.584 nan 8.270 nan 0.000 0.495 242 V N 3.168 122.610 119.914 -0.787 0.000 2.479 242 V HA -0.048 4.062 4.120 -0.016 0.000 0.281 242 V C 0.013 175.951 176.094 -0.261 0.000 1.031 242 V CA -0.192 61.641 62.300 -0.779 0.000 1.038 242 V CB 0.465 31.631 31.823 -1.095 0.000 0.981 242 V HN 0.163 nan 8.190 nan 0.000 0.478 243 D N 4.911 125.215 120.400 -0.159 0.000 2.348 243 D HA 0.063 4.693 4.640 -0.016 0.000 0.259 243 D C 0.765 177.147 176.300 0.135 0.000 1.296 243 D CA -0.134 53.890 54.000 0.040 0.000 0.931 243 D CB 0.343 41.163 40.800 0.033 0.000 1.067 243 D HN 0.321 nan 8.370 nan 0.000 0.503 244 F N 1.907 121.818 119.950 -0.065 0.000 2.192 244 F HA -0.174 4.343 4.527 -0.016 0.000 0.301 244 F C 1.991 177.974 175.800 0.305 0.000 1.079 244 F CA 0.947 59.003 58.000 0.094 0.000 1.303 244 F CB -0.371 38.652 39.000 0.038 0.000 1.024 244 F HN 0.444 nan 8.300 nan 0.000 0.494 245 D N -0.963 119.735 120.400 0.495 0.000 2.264 245 D HA -0.113 4.517 4.640 -0.016 0.000 0.208 245 D C 0.575 177.013 176.300 0.231 0.000 0.966 245 D CA 0.980 55.219 54.000 0.397 0.000 0.864 245 D CB -0.203 40.811 40.800 0.357 0.000 0.933 245 D HN 0.185 nan 8.370 nan 0.000 0.499 246 N N 0.305 119.091 118.700 0.144 0.000 2.716 246 N HA 0.151 4.881 4.740 -0.016 0.000 0.245 246 N C -2.924 172.532 175.510 -0.090 0.000 1.495 246 N CA -1.316 51.758 53.050 0.040 0.000 0.759 246 N CB 1.151 39.665 38.487 0.044 0.000 1.261 246 N HN -0.209 nan 8.380 nan 0.000 0.515 247 P HA 0.207 nan 4.420 nan 0.000 0.281 247 P C -0.692 176.223 177.300 -0.642 0.000 1.252 247 P CA -0.136 62.660 63.100 -0.506 0.000 0.778 247 P CB 0.899 32.226 31.700 -0.622 0.000 0.895 248 D N 2.508 122.686 120.400 -0.369 0.000 2.468 248 D HA 0.064 4.695 4.640 -0.016 0.000 0.218 248 D C 0.147 176.325 176.300 -0.203 0.000 1.155 248 D CA -0.447 53.413 54.000 -0.233 0.000 0.924 248 D CB -0.023 40.713 40.800 -0.107 0.000 1.029 248 D HN 0.200 nan 8.370 nan 0.000 0.515 249 Y N 1.466 121.772 120.300 0.010 0.000 2.509 249 Y HA -0.061 4.480 4.550 -0.016 0.000 0.293 249 Y C 2.014 177.873 175.900 -0.068 0.000 1.133 249 Y CA 0.393 58.502 58.100 0.014 0.000 1.283 249 Y CB 0.069 38.561 38.460 0.053 0.000 1.001 249 Y HN 0.364 nan 8.280 nan 0.000 0.555 250 E N 0.356 120.555 120.200 -0.001 0.000 2.072 250 E HA -0.113 4.228 4.350 -0.016 0.000 0.190 250 E C 2.096 178.553 176.600 -0.238 0.000 0.982 250 E CA 0.935 57.286 56.400 -0.082 0.000 0.803 250 E CB -0.317 29.335 29.700 -0.080 0.000 0.755 250 E HN 0.497 nan 8.360 nan 0.000 0.453 251 R N -0.395 119.829 120.500 -0.460 0.000 2.093 251 R HA 0.041 4.371 4.340 -0.016 0.000 0.224 251 R C 0.413 175.980 176.300 -1.222 0.000 1.101 251 R CA 0.645 56.179 56.100 -0.944 0.000 0.979 251 R CB 0.040 29.465 30.300 -1.458 0.000 0.877 251 R HN 0.084 nan 8.270 nan 0.000 0.441 252 F N 0.794 120.513 119.950 -0.386 0.000 2.542 252 F HA 0.311 4.828 4.527 -0.016 0.000 0.323 252 F C -1.718 174.042 175.800 -0.066 0.000 1.411 252 F CA -2.730 54.897 58.000 -0.621 0.000 1.124 252 F CB 1.225 39.782 39.000 -0.738 0.000 1.331 252 F HN -0.138 nan 8.300 nan 0.000 0.560 253 P HA -0.125 nan 4.420 nan 0.000 0.221 253 P C 0.603 178.068 177.300 0.275 0.000 1.150 253 P CA 1.394 64.622 63.100 0.213 0.000 0.800 253 P CB 0.276 32.043 31.700 0.112 0.000 0.787 254 N N -1.405 117.522 118.700 0.379 0.000 2.515 254 N HA -0.044 4.686 4.740 -0.016 0.000 0.185 254 N C 1.343 177.000 175.510 0.245 0.000 1.109 254 N CA -0.092 53.116 53.050 0.264 0.000 0.903 254 N CB -0.582 38.010 38.487 0.175 0.000 0.969 254 N HN -0.030 nan 8.380 nan 0.000 0.450 255 F N 2.042 122.126 119.950 0.223 0.000 2.161 255 F HA -0.177 4.340 4.527 -0.017 0.000 0.300 255 F C 2.077 177.913 175.800 0.059 0.000 1.089 255 F CA 1.469 59.512 58.000 0.072 0.000 1.282 255 F CB -0.198 38.869 39.000 0.111 0.000 1.010 255 F HN 0.061 nan 8.300 nan 0.000 0.485 256 Q N -0.455 119.428 119.800 0.138 0.000 2.449 256 Q HA -0.235 4.095 4.340 -0.016 0.000 0.214 256 Q C 0.745 176.660 176.000 -0.142 0.000 0.986 256 Q CA 1.667 57.406 55.803 -0.106 0.000 0.893 256 Q CB -0.463 28.163 28.738 -0.187 0.000 0.940 256 Q HN 0.561 nan 8.270 nan 0.000 0.477 257 N N -1.064 117.556 118.700 -0.134 0.000 2.214 257 N HA 0.106 4.836 4.740 -0.016 0.000 0.214 257 N C -0.868 174.535 175.510 -0.178 0.000 1.132 257 N CA -0.212 52.763 53.050 -0.125 0.000 0.856 257 N CB 1.274 39.714 38.487 -0.079 0.000 1.020 257 N HN -0.084 nan 8.380 nan 0.000 0.509 258 V N 1.470 121.189 119.914 -0.325 0.000 2.530 258 V HA 0.286 4.396 4.120 -0.016 0.000 0.282 258 V C -0.508 175.489 176.094 -0.162 0.000 1.048 258 V CA -0.197 61.864 62.300 -0.398 0.000 0.997 258 V CB 1.100 32.375 31.823 -0.914 0.000 0.987 258 V HN -0.150 nan 8.190 nan 0.000 0.477 259 V N 6.924 126.838 119.914 0.000 0.000 2.409 259 V HA 0.618 4.728 4.120 -0.016 0.000 0.290 259 V C 0.641 176.863 176.094 0.215 0.000 1.017 259 V CA -0.108 62.254 62.300 0.104 0.000 0.841 259 V CB 1.248 33.093 31.823 0.035 0.000 1.003 259 V HN 0.980 nan 8.190 nan 0.000 0.426 260 G N 2.940 111.861 108.800 0.202 0.000 2.547 260 G HA2 0.535 4.486 3.960 -0.016 0.000 0.291 260 G HA3 0.535 4.486 3.960 -0.016 0.000 0.291 260 G C -1.327 173.566 174.900 -0.011 0.000 1.211 260 G CA -0.331 44.728 45.100 -0.069 0.000 0.950 260 G HN 0.550 nan 8.290 nan 0.000 0.504 261 Y N -0.604 119.611 120.300 -0.141 0.000 2.350 261 Y HA 0.457 4.997 4.550 -0.017 0.000 0.338 261 Y C 0.322 176.200 175.900 -0.035 0.000 0.961 261 Y CA -0.693 57.403 58.100 -0.008 0.000 1.100 261 Y CB 2.268 40.776 38.460 0.081 0.000 1.179 261 Y HN 0.645 nan 8.280 nan 0.000 0.454 262 E N 1.688 121.966 120.200 0.129 0.000 2.277 262 E HA 0.744 5.084 4.350 -0.016 0.000 0.266 262 E C -1.440 175.210 176.600 0.083 0.000 0.901 262 E CA -0.567 55.889 56.400 0.092 0.000 0.782 262 E CB 2.392 32.148 29.700 0.095 0.000 1.228 262 E HN 0.582 nan 8.360 nan 0.000 0.424 263 T N 1.220 115.805 114.554 0.051 0.000 2.840 263 T HA 0.385 4.726 4.350 -0.016 0.000 0.317 263 T C -1.850 172.834 174.700 -0.027 0.000 1.401 263 T CA -0.512 61.611 62.100 0.039 0.000 1.028 263 T CB 1.493 70.385 68.868 0.039 0.000 1.317 263 T HN 0.239 nan 8.240 nan 0.000 0.495 264 V N 3.419 123.305 119.914 -0.046 0.000 2.448 264 V HA 0.668 4.778 4.120 -0.016 0.000 0.295 264 V C 0.085 176.201 176.094 0.037 0.000 1.025 264 V CA -0.702 61.507 62.300 -0.151 0.000 0.859 264 V CB 1.398 32.843 31.823 -0.630 0.000 0.988 264 V HN 0.767 nan 8.190 nan 0.000 0.431 265 V N 2.472 122.422 119.914 0.060 0.000 2.547 265 V HA 1.096 5.206 4.120 -0.016 0.000 0.299 265 V C 0.261 176.382 176.094 0.044 0.000 1.040 265 V CA 0.031 62.387 62.300 0.094 0.000 0.913 265 V CB 1.317 33.213 31.823 0.122 0.000 0.992 265 V HN 0.934 nan 8.190 nan 0.000 0.449 266 G N 2.590 111.346 108.800 -0.072 0.000 2.949 266 G HA2 0.720 4.670 3.960 -0.016 0.000 0.285 266 G HA3 0.720 4.670 3.960 -0.016 0.000 0.285 266 G C -3.324 171.372 174.900 -0.339 0.000 1.395 266 G CA -1.966 42.812 45.100 -0.536 0.000 0.901 266 G HN 0.621 nan 8.290 nan 0.000 0.519 267 P HA 0.194 nan 4.420 nan 0.000 0.256 267 P C 0.950 178.140 177.300 -0.184 0.000 1.173 267 P CA 2.124 65.070 63.100 -0.256 0.000 0.768 267 P CB 0.722 32.291 31.700 -0.218 0.000 0.758 268 G N 2.800 111.481 108.800 -0.198 0.000 2.308 268 G HA2 -0.178 3.772 3.960 -0.016 0.000 0.221 268 G HA3 -0.178 3.772 3.960 -0.016 0.000 0.221 268 G C -0.109 174.680 174.900 -0.185 0.000 1.032 268 G CA -0.427 44.561 45.100 -0.187 0.000 0.623 268 G HN 0.495 nan 8.290 nan 0.000 0.506 269 D N 1.021 121.340 120.400 -0.134 0.000 2.389 269 D HA 0.433 5.063 4.640 -0.016 0.000 0.247 269 D C 0.193 176.435 176.300 -0.097 0.000 1.128 269 D CA 0.293 54.239 54.000 -0.091 0.000 0.884 269 D CB 2.144 42.934 40.800 -0.017 0.000 1.194 269 D HN 0.184 nan 8.370 nan 0.000 0.441 270 V N 3.372 123.223 119.914 -0.104 0.000 2.384 270 V HA 0.149 4.259 4.120 -0.016 0.000 0.287 270 V C -0.112 176.045 176.094 0.105 0.000 1.020 270 V CA -0.864 61.409 62.300 -0.046 0.000 0.850 270 V CB 1.602 33.296 31.823 -0.214 0.000 0.987 270 V HN 0.300 nan 8.190 nan 0.000 0.436 271 L N 6.475 127.822 121.223 0.206 0.000 2.257 271 L HA 0.461 4.791 4.340 -0.016 0.000 0.290 271 L C -0.760 176.261 176.870 0.252 0.000 1.044 271 L CA -0.360 54.589 54.840 0.182 0.000 0.810 271 L CB 0.795 42.903 42.059 0.082 0.000 1.193 271 L HN 0.647 nan 8.230 nan 0.000 0.425 272 Y N 6.518 126.880 120.300 0.103 0.000 2.504 272 Y HA 0.450 4.990 4.550 -0.017 0.000 0.351 272 Y C -0.355 175.404 175.900 -0.234 0.000 0.988 272 Y CA -0.851 57.228 58.100 -0.034 0.000 1.239 272 Y CB 0.161 38.649 38.460 0.048 0.000 1.128 272 Y HN 0.547 nan 8.280 nan 0.000 0.525 273 I N 10.409 130.599 120.570 -0.634 0.000 2.291 273 I HA 0.242 4.402 4.170 -0.016 0.000 0.292 273 I C -2.121 173.375 176.117 -1.035 0.000 1.064 273 I CA -2.013 58.838 61.300 -0.748 0.000 1.269 273 I CB 0.600 38.256 38.000 -0.573 0.000 1.418 273 I HN 0.501 nan 8.210 nan 0.000 0.485 274 P HA 0.101 nan 4.420 nan 0.000 0.274 274 P C -0.037 177.060 177.300 -0.339 0.000 1.237 274 P CA -0.585 61.894 63.100 -1.036 0.000 0.793 274 P CB 0.554 31.686 31.700 -0.946 0.000 0.977 275 M N 1.986 121.460 119.600 -0.209 0.000 2.274 275 M HA -0.172 4.298 4.480 -0.016 0.000 0.377 275 M C 0.035 176.404 176.300 0.115 0.000 1.428 275 M CA 1.423 56.633 55.300 -0.150 0.000 0.907 275 M CB -0.823 31.648 32.600 -0.215 0.000 1.974 275 M HN 0.496 nan 8.290 nan 0.000 0.479 276 Y N -0.233 120.136 120.300 0.114 0.000 4.884 276 Y HA -0.262 4.278 4.550 -0.016 0.000 0.276 276 Y C -0.454 175.433 175.900 -0.023 0.000 0.915 276 Y CA 0.801 58.926 58.100 0.042 0.000 1.768 276 Y CB -1.889 36.549 38.460 -0.036 0.000 1.172 276 Y HN 0.699 nan 8.280 nan 0.000 0.470 277 W N 1.489 122.813 121.300 0.038 0.000 2.253 277 W HA 0.364 5.014 4.660 -0.016 0.000 0.322 277 W C 0.344 176.959 176.519 0.159 0.000 1.342 277 W CA -0.425 56.971 57.345 0.086 0.000 1.218 277 W CB 0.016 29.470 29.460 -0.009 0.000 1.205 277 W HN -0.007 nan 8.180 nan 0.000 0.551 278 W N 4.660 126.145 121.300 0.309 0.000 2.170 278 W HA 0.136 4.786 4.660 -0.017 0.000 0.342 278 W C 0.838 177.559 176.519 0.337 0.000 1.294 278 W CA 0.373 57.886 57.345 0.280 0.000 1.246 278 W CB 0.046 29.703 29.460 0.328 0.000 1.156 278 W HN 0.271 nan 8.180 nan 0.000 0.572 279 H N -0.002 119.204 119.070 0.225 0.000 2.961 279 H HA 0.481 5.027 4.556 -0.017 0.000 0.371 279 H C -1.742 173.689 175.328 0.171 0.000 1.190 279 H CA -1.090 55.037 56.048 0.132 0.000 1.138 279 H CB 1.820 31.536 29.762 -0.078 0.000 1.816 279 H HN 0.688 nan 8.280 nan 0.000 0.551 280 H N 1.672 120.844 119.070 0.170 0.000 2.667 280 H HA 0.641 5.188 4.556 -0.016 0.000 0.353 280 H C -1.507 173.890 175.328 0.115 0.000 1.072 280 H CA -0.685 55.426 56.048 0.104 0.000 1.214 280 H CB 1.284 31.095 29.762 0.082 0.000 1.600 280 H HN 0.574 nan 8.280 nan 0.000 0.527 281 I N 5.340 125.721 120.570 -0.314 0.000 2.512 281 I HA 0.215 4.375 4.170 -0.016 0.000 0.287 281 I C -1.128 174.947 176.117 -0.071 0.000 1.069 281 I CA -0.671 60.573 61.300 -0.092 0.000 1.056 281 I CB 1.947 39.953 38.000 0.011 0.000 1.229 281 I HN 0.720 nan 8.210 nan 0.000 0.429 282 E N 4.446 124.670 120.200 0.040 0.000 2.216 282 E HA 0.444 4.784 4.350 -0.016 0.000 0.260 282 E C -1.126 175.541 176.600 0.113 0.000 0.880 282 E CA -0.757 55.704 56.400 0.101 0.000 0.765 282 E CB 1.774 31.574 29.700 0.167 0.000 1.174 282 E HN 0.349 nan 8.360 nan 0.000 0.417 283 S N 4.231 120.007 115.700 0.127 0.000 2.515 283 S HA 0.063 4.523 4.470 -0.016 0.000 0.285 283 S C 0.772 175.422 174.600 0.083 0.000 1.265 283 S CA -0.409 57.852 58.200 0.101 0.000 1.079 283 S CB -0.010 63.232 63.200 0.070 0.000 0.877 283 S HN 0.408 nan 8.310 nan 0.000 0.493 284 L N 3.527 124.795 121.223 0.075 0.000 2.543 284 L HA -0.017 4.314 4.340 -0.016 0.000 0.285 284 L C -0.013 176.896 176.870 0.065 0.000 1.236 284 L CA -0.315 54.561 54.840 0.059 0.000 0.871 284 L CB -0.275 41.817 42.059 0.054 0.000 1.121 284 L HN 0.467 nan 8.230 nan 0.000 0.501 285 L N 4.015 125.269 121.223 0.051 0.000 2.426 285 L HA 0.164 4.494 4.340 -0.016 0.000 0.271 285 L C 1.101 178.004 176.870 0.055 0.000 1.169 285 L CA 0.210 55.078 54.840 0.046 0.000 0.836 285 L CB 0.010 42.086 42.059 0.028 0.000 1.112 285 L HN 0.612 nan 8.230 nan 0.000 0.465 286 N N 1.146 119.877 118.700 0.052 0.000 2.929 286 N HA -0.212 4.518 4.740 -0.016 0.000 0.234 286 N C 1.288 176.837 175.510 0.066 0.000 0.908 286 N CA 1.391 54.474 53.050 0.053 0.000 0.993 286 N CB -1.247 37.269 38.487 0.049 0.000 1.075 286 N HN 0.977 nan 8.380 nan 0.000 0.603 287 G N 0.181 109.028 108.800 0.078 0.000 2.625 287 G HA2 0.328 4.279 3.960 -0.016 0.000 0.214 287 G HA3 0.328 4.279 3.960 -0.016 0.000 0.214 287 G C 1.073 176.036 174.900 0.105 0.000 1.132 287 G CA 1.367 46.531 45.100 0.106 0.000 0.782 287 G HN 0.949 nan 8.290 nan 0.000 0.538 288 G N -0.246 108.600 108.800 0.075 0.000 2.741 288 G HA2 -0.095 3.855 3.960 -0.016 0.000 0.222 288 G HA3 -0.095 3.855 3.960 -0.016 0.000 0.222 288 G C 0.223 175.154 174.900 0.052 0.000 1.364 288 G CA -0.224 44.913 45.100 0.062 0.000 0.866 288 G HN 1.194 nan 8.290 nan 0.000 0.555 289 I N -1.440 119.154 120.570 0.039 0.000 3.021 289 I HA 0.800 4.960 4.170 -0.016 0.000 0.303 289 I C 0.810 176.947 176.117 0.034 0.000 1.044 289 I CA 0.122 61.437 61.300 0.025 0.000 1.266 289 I CB 1.649 39.658 38.000 0.016 0.000 1.447 289 I HN 1.213 nan 8.210 nan 0.000 0.593 290 T N 2.330 116.895 114.554 0.020 0.000 2.907 290 T HA 0.769 5.110 4.350 -0.016 0.000 0.292 290 T C -0.613 174.112 174.700 0.042 0.000 1.043 290 T CA -0.746 61.369 62.100 0.026 0.000 1.003 290 T CB 1.567 70.454 68.868 0.031 0.000 1.084 290 T HN 0.597 nan 8.240 nan 0.000 0.483 291 I N 1.479 122.067 120.570 0.031 0.000 2.656 291 I HA 0.554 4.714 4.170 -0.016 0.000 0.292 291 I C -0.684 175.410 176.117 -0.038 0.000 1.144 291 I CA -0.836 60.497 61.300 0.055 0.000 1.038 291 I CB 2.748 40.827 38.000 0.132 0.000 1.244 291 I HN 0.779 nan 8.210 nan 0.000 0.420 292 T N 4.002 118.516 114.554 -0.065 0.000 2.900 292 T HA 0.596 4.936 4.350 -0.016 0.000 0.303 292 T C -0.916 173.670 174.700 -0.191 0.000 1.142 292 T CA -0.618 61.327 62.100 -0.259 0.000 1.007 292 T CB 2.794 71.357 68.868 -0.509 0.000 1.156 292 T HN 0.222 nan 8.240 nan 0.000 0.490 293 V N 2.944 122.702 119.914 -0.260 0.000 2.525 293 V HA 0.505 4.615 4.120 -0.016 0.000 0.299 293 V C -0.755 175.186 176.094 -0.254 0.000 1.034 293 V CA -1.112 61.073 62.300 -0.192 0.000 0.863 293 V CB 1.564 33.294 31.823 -0.155 0.000 0.999 293 V HN 1.018 nan 8.190 nan 0.000 0.423 294 N N 3.453 121.979 118.700 -0.289 0.000 2.384 294 N HA 0.774 5.504 4.740 -0.016 0.000 0.301 294 N C -1.364 173.987 175.510 -0.265 0.000 1.133 294 N CA -0.713 52.195 53.050 -0.236 0.000 0.853 294 N CB 1.518 39.710 38.487 -0.491 0.000 1.241 294 N HN 0.317 nan 8.380 nan 0.000 0.502 295 F N -0.038 119.842 119.950 -0.118 0.000 2.443 295 F HA 0.452 4.970 4.527 -0.016 0.000 0.335 295 F C -0.237 175.531 175.800 -0.053 0.000 1.104 295 F CA -0.858 57.178 58.000 0.061 0.000 1.013 295 F CB 0.945 40.135 39.000 0.317 0.000 1.136 295 F HN 0.310 nan 8.300 nan 0.000 0.470 296 W N 3.348 124.734 121.300 0.144 0.000 2.532 296 W HA 0.415 5.065 4.660 -0.017 0.000 0.321 296 W C -1.372 175.067 176.519 -0.134 0.000 1.037 296 W CA -1.102 56.266 57.345 0.038 0.000 1.220 296 W CB 1.728 31.174 29.460 -0.024 0.000 1.361 296 W HN 0.422 nan 8.180 nan 0.000 0.468 297 Y N 1.828 122.246 120.300 0.197 0.000 2.429 297 Y HA 0.291 4.831 4.550 -0.016 0.000 0.342 297 Y C 0.640 176.512 175.900 -0.048 0.000 1.004 297 Y CA -0.855 57.303 58.100 0.097 0.000 1.075 297 Y CB 1.690 40.206 38.460 0.094 0.000 1.214 297 Y HN 0.091 nan 8.280 nan 0.000 0.455 298 K N 1.474 121.943 120.400 0.116 0.000 2.298 298 K HA 0.350 4.660 4.320 -0.016 0.000 0.280 298 K C 0.333 176.924 176.600 -0.015 0.000 1.032 298 K CA -0.215 56.083 56.287 0.019 0.000 0.958 298 K CB 0.635 33.158 32.500 0.038 0.000 0.978 298 K HN 0.980 nan 8.250 nan 0.000 0.472 299 G N 1.318 110.047 108.800 -0.119 0.000 2.599 299 G HA2 0.347 4.297 3.960 -0.016 0.000 0.264 299 G HA3 0.347 4.297 3.960 -0.016 0.000 0.264 299 G C -0.572 174.361 174.900 0.055 0.000 1.200 299 G CA -0.545 44.460 45.100 -0.159 0.000 0.896 299 G HN 0.760 nan 8.290 nan 0.000 0.536 300 A N 1.322 124.245 122.820 0.173 0.000 2.567 300 A HA 0.425 4.735 4.320 -0.016 0.000 0.240 300 A C -1.532 176.126 177.584 0.122 0.000 1.053 300 A CA -0.483 51.664 52.037 0.184 0.000 0.755 300 A CB -0.506 18.624 19.000 0.217 0.000 0.978 300 A HN 0.528 nan 8.150 nan 0.000 0.507 301 P HA 0.232 nan 4.420 nan 0.000 0.270 301 P C 0.344 177.694 177.300 0.084 0.000 1.223 301 P CA -0.087 63.063 63.100 0.084 0.000 0.785 301 P CB 0.247 31.989 31.700 0.069 0.000 0.923 302 T N -0.146 114.455 114.554 0.079 0.000 2.930 302 T HA 0.407 4.748 4.350 -0.016 0.000 0.306 302 T C -1.540 173.186 174.700 0.043 0.000 1.045 302 T CA -0.857 61.284 62.100 0.069 0.000 1.134 302 T CB -0.742 68.161 68.868 0.059 0.000 0.961 302 T HN 0.300 nan 8.240 nan 0.000 0.545 308 Y N 3.288 123.582 120.300 -0.010 0.000 2.377 308 Y HA 0.553 5.093 4.550 -0.016 0.000 0.339 308 Y C -1.437 174.458 175.900 -0.009 0.000 1.011 308 Y CA -1.814 56.276 58.100 -0.016 0.000 1.093 308 Y CB 0.681 39.130 38.460 -0.019 0.000 1.201 308 Y HN 0.401 nan 8.280 nan 0.000 0.455 309 P HA 0.164 nan 4.420 nan 0.000 0.272 309 P C -1.160 176.192 177.300 0.087 0.000 1.223 309 P CA -0.433 62.747 63.100 0.134 0.000 0.784 309 P CB 1.209 32.949 31.700 0.065 0.000 0.923 310 L N 1.298 122.587 121.223 0.110 0.000 2.326 310 L HA 0.436 4.766 4.340 -0.016 0.000 0.278 310 L C 0.794 177.631 176.870 -0.055 0.000 1.092 310 L CA 0.085 54.930 54.840 0.008 0.000 0.810 310 L CB 0.242 42.342 42.059 0.067 0.000 1.153 310 L HN 0.641 nan 8.230 nan 0.000 0.439 311 K N 3.196 123.525 120.400 -0.118 0.000 2.218 311 K HA 0.608 4.919 4.320 -0.016 0.000 0.276 311 K C 1.183 177.666 176.600 -0.195 0.000 1.022 311 K CA 0.204 56.424 56.287 -0.111 0.000 0.946 311 K CB 0.204 32.675 32.500 -0.048 0.000 1.000 311 K HN 0.903 nan 8.250 nan 0.000 0.468 312 A N 1.173 123.924 122.820 -0.116 0.000 1.915 312 A HA -0.292 4.018 4.320 -0.016 0.000 0.220 312 A C 2.073 179.505 177.584 -0.254 0.000 1.198 312 A CA 2.505 54.452 52.037 -0.152 0.000 0.647 312 A CB -1.044 17.897 19.000 -0.099 0.000 0.825 312 A HN 1.162 nan 8.150 nan 0.000 0.456 313 H N -0.937 117.988 119.070 -0.242 0.000 2.489 313 H HA -0.096 4.450 4.556 -0.016 0.000 0.293 313 H C 1.790 176.820 175.328 -0.496 0.000 1.066 313 H CA 1.583 57.332 56.048 -0.498 0.000 1.305 313 H CB -0.330 29.244 29.762 -0.313 0.000 1.386 313 H HN 0.659 nan 8.280 nan 0.000 0.551 314 Q N 1.101 120.413 119.800 -0.813 0.000 2.049 314 Q HA -0.050 4.280 4.340 -0.016 0.000 0.198 314 Q C 2.409 178.214 176.000 -0.326 0.000 0.971 314 Q CA 1.235 56.727 55.803 -0.518 0.000 0.833 314 Q CB 0.176 28.663 28.738 -0.419 0.000 0.896 314 Q HN 0.468 nan 8.270 nan 0.000 0.434 315 K N -0.046 120.176 120.400 -0.297 0.000 2.089 315 K HA -0.183 4.127 4.320 -0.016 0.000 0.210 315 K C 2.000 178.390 176.600 -0.349 0.000 1.048 315 K CA 1.569 57.694 56.287 -0.270 0.000 0.926 315 K CB -0.236 32.115 32.500 -0.248 0.000 0.714 315 K HN 0.045 nan 8.250 nan 0.000 0.448 316 V N 1.165 120.817 119.914 -0.437 0.000 2.407 316 V HA -0.251 3.859 4.120 -0.016 0.000 0.248 316 V C 2.347 178.258 176.094 -0.304 0.000 1.055 316 V CA 1.994 64.010 62.300 -0.473 0.000 1.049 316 V CB -0.688 30.794 31.823 -0.568 0.000 0.662 316 V HN 0.386 nan 8.190 nan 0.000 0.455 317 A N -0.140 122.510 122.820 -0.285 0.000 1.933 317 A HA -0.157 4.153 4.320 -0.016 0.000 0.218 317 A C 2.201 179.749 177.584 -0.059 0.000 1.175 317 A CA 1.737 53.727 52.037 -0.077 0.000 0.628 317 A CB -0.498 18.496 19.000 -0.011 0.000 0.814 317 A HN 0.485 nan 8.150 nan 0.000 0.444 318 I N -0.636 119.867 120.570 -0.112 0.000 2.099 318 I HA -0.359 3.802 4.170 -0.016 0.000 0.239 318 I C 2.801 178.868 176.117 -0.084 0.000 1.066 318 I CA 1.928 63.175 61.300 -0.089 0.000 1.324 318 I CB -0.386 37.547 38.000 -0.111 0.000 1.037 318 I HN 0.379 nan 8.210 nan 0.000 0.401 319 M N -0.210 119.307 119.600 -0.138 0.000 2.080 319 M HA -0.248 4.222 4.480 -0.016 0.000 0.260 319 M C 2.477 178.757 176.300 -0.033 0.000 1.068 319 M CA 1.856 57.084 55.300 -0.119 0.000 1.109 319 M CB -0.660 31.795 32.600 -0.243 0.000 1.342 319 M HN 0.161 nan 8.290 nan 0.000 0.405 320 R N 0.325 120.821 120.500 -0.006 0.000 2.096 320 R HA -0.161 4.169 4.340 -0.016 0.000 0.240 320 R C 1.968 178.284 176.300 0.026 0.000 1.139 320 R CA 1.639 57.767 56.100 0.047 0.000 0.952 320 R CB -0.726 29.633 30.300 0.097 0.000 0.854 320 R HN 0.514 nan 8.270 nan 0.000 0.436 321 N N 0.807 119.517 118.700 0.017 0.000 2.058 321 N HA -0.129 4.601 4.740 -0.016 0.000 0.191 321 N C 1.951 177.476 175.510 0.025 0.000 1.037 321 N CA 1.173 54.236 53.050 0.021 0.000 0.848 321 N CB -0.328 38.168 38.487 0.016 0.000 1.021 321 N HN 0.125 nan 8.380 nan 0.000 0.422 322 I N 1.920 122.497 120.570 0.012 0.000 2.113 322 I HA -0.258 3.902 4.170 -0.016 0.000 0.242 322 I C 2.088 178.235 176.117 0.050 0.000 1.064 322 I CA 1.428 62.740 61.300 0.020 0.000 1.320 322 I CB -1.104 36.895 38.000 -0.002 0.000 1.028 322 I HN 0.256 nan 8.210 nan 0.000 0.406 323 E N 0.480 120.713 120.200 0.056 0.000 2.209 323 E HA -0.243 4.098 4.350 -0.016 0.000 0.196 323 E C 2.176 178.858 176.600 0.137 0.000 0.993 323 E CA 1.288 57.747 56.400 0.099 0.000 0.819 323 E CB 0.044 29.793 29.700 0.083 0.000 0.745 323 E HN 0.445 nan 8.360 nan 0.000 0.477 324 K N -0.126 120.320 120.400 0.077 0.000 2.021 324 K HA -0.038 4.272 4.320 -0.016 0.000 0.205 324 K C 2.074 178.765 176.600 0.152 0.000 1.047 324 K CA 0.982 57.332 56.287 0.104 0.000 0.943 324 K CB 0.002 32.529 32.500 0.046 0.000 0.725 324 K HN 0.024 nan 8.250 nan 0.000 0.439 325 M N 0.405 120.062 119.600 0.094 0.000 2.115 325 M HA -0.228 4.243 4.480 -0.016 0.000 0.258 325 M C 1.741 178.087 176.300 0.078 0.000 1.071 325 M CA 1.418 56.763 55.300 0.074 0.000 1.100 325 M CB -0.383 32.246 32.600 0.050 0.000 1.292 325 M HN 0.055 nan 8.290 nan 0.000 0.415 326 L N 0.340 121.612 121.223 0.081 0.000 2.369 326 L HA -0.194 4.136 4.340 -0.016 0.000 0.220 326 L C 2.324 179.237 176.870 0.072 0.000 1.119 326 L CA 1.853 56.737 54.840 0.073 0.000 0.780 326 L CB -1.737 40.372 42.059 0.083 0.000 0.906 326 L HN 0.426 nan 8.230 nan 0.000 0.442 327 G N -1.804 107.065 108.800 0.116 0.000 2.441 327 G HA2 -0.095 3.855 3.960 -0.016 0.000 0.212 327 G HA3 -0.095 3.855 3.960 -0.016 0.000 0.212 327 G C 1.401 176.300 174.900 -0.002 0.000 1.164 327 G CA 0.092 45.209 45.100 0.028 0.000 0.811 327 G HN 0.404 nan 8.290 nan 0.000 0.535 328 E N 1.429 121.657 120.200 0.045 0.000 2.016 328 E HA -0.042 4.298 4.350 -0.016 0.000 0.190 328 E C 2.944 179.551 176.600 0.012 0.000 0.985 328 E CA 1.008 57.424 56.400 0.027 0.000 0.802 328 E CB -0.772 28.952 29.700 0.039 0.000 0.762 328 E HN 0.291 nan 8.360 nan 0.000 0.448 329 A N 1.683 124.515 122.820 0.021 0.000 1.948 329 A HA -0.156 4.154 4.320 -0.016 0.000 0.220 329 A C 2.337 179.924 177.584 0.005 0.000 1.177 329 A CA 1.343 53.389 52.037 0.015 0.000 0.636 329 A CB -0.722 18.290 19.000 0.021 0.000 0.815 329 A HN 0.169 nan 8.150 nan 0.000 0.449 330 L N -1.876 119.347 121.223 -0.001 0.000 2.509 330 L HA 0.168 4.499 4.340 -0.016 0.000 0.222 330 L C 1.854 178.709 176.870 -0.024 0.000 1.123 330 L CA 0.561 55.395 54.840 -0.011 0.000 0.856 330 L CB -0.164 41.888 42.059 -0.013 0.000 0.985 330 L HN 0.610 nan 8.230 nan 0.000 0.456 331 G N 0.977 109.760 108.800 -0.029 0.000 2.184 331 G HA2 -0.343 3.607 3.960 -0.016 0.000 0.264 331 G HA3 -0.343 3.607 3.960 -0.016 0.000 0.264 331 G C 0.096 174.956 174.900 -0.066 0.000 0.975 331 G CA 0.471 45.548 45.100 -0.039 0.000 0.642 331 G HN 0.464 nan 8.290 nan 0.000 0.536 332 N N -0.821 117.825 118.700 -0.090 0.000 2.976 332 N HA 0.359 5.089 4.740 -0.016 0.000 0.249 332 N C -1.383 174.023 175.510 -0.174 0.000 1.258 332 N CA -0.852 52.121 53.050 -0.128 0.000 0.864 332 N CB 1.290 39.719 38.487 -0.097 0.000 1.551 332 N HN -0.111 nan 8.380 nan 0.000 0.607 333 P HA -0.206 nan 4.420 nan 0.000 0.223 333 P C 0.588 177.757 177.300 -0.218 0.000 1.140 333 P CA 1.217 64.089 63.100 -0.379 0.000 0.783 333 P CB 0.444 31.797 31.700 -0.578 0.000 0.759 334 Q N -0.541 119.126 119.800 -0.222 0.000 2.378 334 Q HA -0.055 4.275 4.340 -0.016 0.000 0.205 334 Q C 1.821 177.776 176.000 -0.074 0.000 0.954 334 Q CA 0.730 56.421 55.803 -0.186 0.000 0.901 334 Q CB 0.024 28.641 28.738 -0.202 0.000 0.981 334 Q HN 0.484 nan 8.270 nan 0.000 0.483 335 E N -0.113 120.051 120.200 -0.060 0.000 2.447 335 E HA -0.031 4.309 4.350 -0.016 0.000 0.195 335 E C 1.892 178.500 176.600 0.014 0.000 1.028 335 E CA -0.027 56.361 56.400 -0.019 0.000 0.876 335 E CB 0.508 30.193 29.700 -0.025 0.000 0.885 335 E HN 0.082 nan 8.360 nan 0.000 0.500 336 V N 1.004 120.934 119.914 0.027 0.000 2.233 336 V HA -0.331 3.779 4.120 -0.016 0.000 0.252 336 V C 2.378 178.521 176.094 0.083 0.000 1.063 336 V CA 2.305 64.650 62.300 0.076 0.000 1.032 336 V CB -1.213 30.695 31.823 0.142 0.000 0.645 336 V HN 0.404 nan 8.190 nan 0.000 0.446 337 G N 0.648 109.505 108.800 0.095 0.000 2.480 337 G HA2 -0.210 3.740 3.960 -0.016 0.000 0.216 337 G HA3 -0.210 3.740 3.960 -0.016 0.000 0.216 337 G C -0.120 174.821 174.900 0.068 0.000 1.200 337 G CA 1.319 46.475 45.100 0.094 0.000 0.782 337 G HN 0.564 nan 8.290 nan 0.000 0.554 338 P HA -0.073 nan 4.420 nan 0.000 0.218 338 P C 1.978 179.301 177.300 0.040 0.000 1.148 338 P CA 0.526 63.649 63.100 0.039 0.000 0.822 338 P CB -0.076 31.639 31.700 0.026 0.000 0.784 339 L N -1.157 120.090 121.223 0.041 0.000 2.027 339 L HA -0.110 4.220 4.340 -0.016 0.000 0.206 339 L C 2.270 179.170 176.870 0.050 0.000 1.074 339 L CA 1.643 56.507 54.840 0.041 0.000 0.745 339 L CB -1.130 40.952 42.059 0.037 0.000 0.898 339 L HN -0.155 nan 8.230 nan 0.000 0.433 340 L N -0.506 120.751 121.223 0.057 0.000 2.083 340 L HA -0.200 4.130 4.340 -0.016 0.000 0.209 340 L C 2.317 179.225 176.870 0.064 0.000 1.083 340 L CA 0.999 55.874 54.840 0.060 0.000 0.752 340 L CB -0.841 41.257 42.059 0.065 0.000 0.899 340 L HN 0.368 nan 8.230 nan 0.000 0.433 341 N N -0.542 118.194 118.700 0.061 0.000 2.106 341 N HA -0.143 4.588 4.740 -0.016 0.000 0.188 341 N C 1.855 177.399 175.510 0.057 0.000 1.029 341 N CA 1.862 54.947 53.050 0.059 0.000 0.848 341 N CB -0.493 38.025 38.487 0.051 0.000 1.007 341 N HN 0.243 nan 8.380 nan 0.000 0.423 342 T N 1.916 116.500 114.554 0.049 0.000 2.685 342 T HA -0.193 4.147 4.350 -0.016 0.000 0.268 342 T C 1.967 176.703 174.700 0.060 0.000 1.034 342 T CA 1.290 63.418 62.100 0.045 0.000 1.149 342 T CB -0.184 68.707 68.868 0.038 0.000 0.860 342 T HN 0.232 nan 8.240 nan 0.000 0.449 343 M N 0.320 119.967 119.600 0.077 0.000 2.175 343 M HA 0.005 4.476 4.480 -0.016 0.000 0.264 343 M C 2.105 178.511 176.300 0.177 0.000 1.063 343 M CA 1.532 56.903 55.300 0.118 0.000 1.119 343 M CB -0.115 32.550 32.600 0.108 0.000 1.377 343 M HN 0.461 nan 8.290 nan 0.000 0.415 344 I N -2.839 117.820 120.570 0.149 0.000 3.265 344 I HA 0.088 4.248 4.170 -0.016 0.000 0.282 344 I C 0.194 176.382 176.117 0.118 0.000 1.207 344 I CA -0.053 61.366 61.300 0.197 0.000 1.449 344 I CB -0.149 37.954 38.000 0.173 0.000 1.121 344 I HN -0.154 nan 8.210 nan 0.000 0.442 345 K N 2.936 123.381 120.400 0.074 0.000 2.453 345 K HA 0.119 4.429 4.320 -0.016 0.000 0.280 345 K C 1.018 177.632 176.600 0.024 0.000 1.045 345 K CA 0.955 57.269 56.287 0.046 0.000 1.059 345 K CB 0.273 32.794 32.500 0.035 0.000 0.901 345 K HN 0.607 nan 8.250 nan 0.000 0.475 346 G N 3.072 111.881 108.800 0.014 0.000 2.166 346 G HA2 -0.327 3.624 3.960 -0.016 0.000 0.260 346 G HA3 -0.327 3.624 3.960 -0.016 0.000 0.260 346 G C 0.879 175.751 174.900 -0.046 0.000 0.986 346 G CA 0.534 45.627 45.100 -0.011 0.000 0.683 346 G HN 0.683 nan 8.290 nan 0.000 0.527 347 R N -2.214 118.253 120.500 -0.055 0.000 2.215 347 R HA 0.264 4.594 4.340 -0.016 0.000 0.190 347 R C 1.215 177.327 176.300 -0.313 0.000 0.968 347 R CA 0.928 56.908 56.100 -0.200 0.000 1.122 347 R CB 0.278 30.478 30.300 -0.167 0.000 1.151 347 R HN 0.432 nan 8.270 nan 0.000 0.582 348 Y N 0.696 120.998 120.300 0.005 0.000 2.563 348 Y HA 0.180 4.720 4.550 -0.016 0.000 0.250 348 Y C 0.255 176.159 175.900 0.006 0.000 1.126 348 Y CA -1.012 57.090 58.100 0.004 0.000 1.231 348 Y CB 0.448 38.910 38.460 0.004 0.000 1.288 348 Y HN 0.119 nan 8.280 nan 0.000 0.537 349 N N 0.000 118.777 118.700 0.129 0.000 1.763 349 N HA 0.000 4.730 4.740 -0.016 0.000 0.220 349 N CA 0.000 53.101 53.050 0.085 0.000 0.885 349 N CB 0.000 38.533 38.487 0.077 0.000 1.341 349 N HN 0.000 nan 8.380 nan 0.000 0.667