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 1gx8_1_A DATA FIRST_RESID 2 DATA SEQUENCE IVTQTMKGLD IQKVAGTWYS LAMAASDISL LDAQSAPLRV YVEELKPTPE DATA SEQUENCE GDLEILLQKW ENGEcAQKKI IAEKTKIPAV FKIDALNENK VLVLDTDYKK DATA SEQUENCE YLLFcMENSA EPEQSLAcQC LVRTPEVDDE ALEKFDKALK ALPMHIRLSF DATA SEQUENCE NPTQLEEQcH I 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.121 176.117 0.007 0.000 1.063 2 I CA 0.000 61.306 61.300 0.010 0.000 1.566 2 I CB 0.000 38.006 38.000 0.010 0.000 1.214 3 V N 2.071 121.993 119.914 0.014 0.000 2.488 3 V HA 0.251 4.370 4.120 -0.000 0.000 0.277 3 V C 1.113 177.216 176.094 0.016 0.000 1.046 3 V CA 0.803 63.113 62.300 0.015 0.000 0.986 3 V CB 0.718 32.558 31.823 0.029 0.000 0.989 3 V HN 0.326 nan 8.190 nan 0.000 0.475 4 T N 2.897 117.458 114.554 0.011 0.000 2.985 4 T HA 0.097 4.447 4.350 -0.000 0.000 0.254 4 T C 0.579 175.287 174.700 0.014 0.000 1.021 4 T CA 0.067 62.173 62.100 0.010 0.000 0.957 4 T CB 0.098 68.968 68.868 0.003 0.000 1.047 4 T HN 0.844 nan 8.240 nan 0.000 0.511 5 Q N 2.134 121.945 119.800 0.018 0.000 2.290 5 Q HA 0.551 4.890 4.340 -0.000 0.000 0.259 5 Q C -0.611 175.411 176.000 0.036 0.000 0.941 5 Q CA -0.493 55.325 55.803 0.025 0.000 0.912 5 Q CB 1.146 29.899 28.738 0.025 0.000 1.244 5 Q HN 0.207 nan 8.270 nan 0.000 0.441 6 T N 0.638 115.212 114.554 0.034 0.000 2.906 6 T HA 0.560 4.910 4.350 -0.000 0.000 0.295 6 T C -0.275 174.447 174.700 0.037 0.000 1.075 6 T CA -1.140 60.984 62.100 0.041 0.000 1.005 6 T CB 1.167 70.055 68.868 0.034 0.000 1.136 6 T HN 0.827 nan 8.240 nan 0.000 0.498 7 M N 1.999 121.623 119.600 0.040 0.000 2.105 7 M HA 0.444 4.924 4.480 -0.000 0.000 0.350 7 M C -0.184 176.136 176.300 0.033 0.000 1.308 7 M CA -0.130 55.188 55.300 0.028 0.000 1.108 7 M CB 0.142 32.747 32.600 0.008 0.000 1.622 7 M HN 0.515 nan 8.290 nan 0.000 0.468 8 K N 3.724 124.142 120.400 0.030 0.000 2.414 8 K HA 0.328 4.647 4.320 -0.000 0.000 0.272 8 K C 0.814 177.443 176.600 0.049 0.000 0.993 8 K CA 1.018 57.325 56.287 0.034 0.000 0.964 8 K CB 0.313 32.831 32.500 0.030 0.000 0.925 8 K HN 1.067 nan 8.250 nan 0.000 0.487 9 G N 2.373 111.205 108.800 0.053 0.000 2.323 9 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.292 9 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.292 9 G C -0.216 174.755 174.900 0.118 0.000 1.040 9 G CA 0.038 45.180 45.100 0.071 0.000 0.942 9 G HN 0.432 nan 8.290 nan 0.000 0.506 10 L N 0.308 121.603 121.223 0.120 0.000 2.453 10 L HA 0.538 4.878 4.340 -0.000 0.000 0.272 10 L C 0.161 177.153 176.870 0.205 0.000 1.182 10 L CA -0.273 54.684 54.840 0.196 0.000 0.858 10 L CB 1.170 43.328 42.059 0.165 0.000 1.120 10 L HN 0.200 nan 8.230 nan 0.000 0.474 11 D N 4.445 125.017 120.400 0.287 0.000 2.458 11 D HA 0.068 4.708 4.640 -0.000 0.000 0.258 11 D C 1.064 177.405 176.300 0.068 0.000 1.134 11 D CA -0.364 53.681 54.000 0.075 0.000 0.915 11 D CB 0.323 41.055 40.800 -0.114 0.000 1.028 11 D HN 0.555 nan 8.370 nan 0.000 0.508 12 I N 2.541 123.193 120.570 0.137 0.000 2.530 12 I HA -0.224 3.946 4.170 -0.000 0.000 0.257 12 I C 1.843 177.997 176.117 0.062 0.000 1.179 12 I CA 1.343 62.732 61.300 0.147 0.000 1.440 12 I CB -0.046 38.086 38.000 0.220 0.000 1.087 12 I HN 0.338 nan 8.210 nan 0.000 0.440 13 Q N 0.758 120.566 119.800 0.012 0.000 2.050 13 Q HA -0.202 4.138 4.340 -0.000 0.000 0.202 13 Q C 2.230 178.206 176.000 -0.040 0.000 0.980 13 Q CA 1.735 57.528 55.803 -0.016 0.000 0.840 13 Q CB -0.268 28.450 28.738 -0.033 0.000 0.898 13 Q HN 0.432 nan 8.270 nan 0.000 0.424 14 K N -0.362 119.957 120.400 -0.134 0.000 2.113 14 K HA -0.122 4.198 4.320 -0.000 0.000 0.208 14 K C 1.621 178.229 176.600 0.014 0.000 1.047 14 K CA 1.509 57.659 56.287 -0.227 0.000 0.928 14 K CB -0.309 31.701 32.500 -0.817 0.000 0.716 14 K HN 0.320 nan 8.250 nan 0.000 0.446 15 V N -1.213 118.804 119.914 0.172 0.000 3.623 15 V HA 0.193 4.313 4.120 -0.000 0.000 0.274 15 V C 0.610 176.917 176.094 0.355 0.000 1.244 15 V CA 0.002 62.526 62.300 0.374 0.000 1.182 15 V CB -1.132 30.858 31.823 0.279 0.000 0.925 15 V HN 0.108 nan 8.190 nan 0.000 0.462 16 A N 0.238 123.160 122.820 0.170 0.000 2.366 16 A HA 0.738 5.058 4.320 -0.000 0.000 0.249 16 A C 0.930 178.558 177.584 0.074 0.000 1.084 16 A CA 0.695 52.803 52.037 0.117 0.000 0.794 16 A CB -0.188 18.833 19.000 0.035 0.000 1.034 16 A HN 2.087 nan 8.150 nan 0.000 0.491 17 G N -0.647 108.167 108.800 0.022 0.000 2.362 17 G HA2 0.384 4.344 3.960 -0.000 0.000 0.517 17 G HA3 0.384 4.344 3.960 -0.000 0.000 0.517 17 G C -0.114 174.668 174.900 -0.197 0.000 1.256 17 G CA -0.002 45.029 45.100 -0.115 0.000 1.027 17 G HN 1.994 nan 8.290 nan 0.000 0.491 18 T N -1.981 112.382 114.554 -0.318 0.000 2.869 18 T HA 0.577 4.927 4.350 -0.000 0.000 0.295 18 T C -0.551 173.838 174.700 -0.518 0.000 0.987 18 T CA 0.143 62.060 62.100 -0.306 0.000 1.109 18 T CB 1.130 69.861 68.868 -0.229 0.000 0.932 18 T HN 0.730 nan 8.240 nan 0.000 0.518 19 W N 1.156 122.360 121.300 -0.160 0.000 3.032 19 W HA 0.549 5.209 4.660 -0.001 0.000 0.335 19 W C -1.389 175.001 176.519 -0.216 0.000 1.154 19 W CA -1.294 56.004 57.345 -0.079 0.000 1.204 19 W CB 1.908 31.357 29.460 -0.019 0.000 1.416 19 W HN 0.634 nan 8.180 nan 0.000 0.521 20 Y N 1.305 121.846 120.300 0.402 0.000 2.335 20 Y HA 0.311 4.861 4.550 -0.000 0.000 0.338 20 Y C 0.519 176.601 175.900 0.302 0.000 0.977 20 Y CA -0.768 57.503 58.100 0.286 0.000 1.114 20 Y CB 1.854 40.418 38.460 0.174 0.000 1.182 20 Y HN 0.143 nan 8.280 nan 0.000 0.463 21 S N 4.871 120.831 115.700 0.433 0.000 3.517 21 S HA 0.074 4.544 4.470 -0.000 0.000 0.284 21 S C 1.452 176.286 174.600 0.389 0.000 1.260 21 S CA -0.259 58.157 58.200 0.359 0.000 0.975 21 S CB -0.207 63.182 63.200 0.315 0.000 1.540 21 S HN 0.745 nan 8.310 nan 0.000 0.506 22 L N 1.807 123.201 121.223 0.285 0.000 1.989 22 L HA -0.056 4.284 4.340 -0.000 0.000 0.211 22 L C 0.968 178.050 176.870 0.354 0.000 1.071 22 L CA 1.298 56.294 54.840 0.259 0.000 0.749 22 L CB -0.213 41.927 42.059 0.135 0.000 0.890 22 L HN 0.639 nan 8.230 nan 0.000 0.431 23 A N -1.278 121.642 122.820 0.167 0.000 2.566 23 A HA 0.737 5.056 4.320 -0.000 0.000 0.292 23 A C -1.093 176.541 177.584 0.084 0.000 1.112 23 A CA -0.653 51.486 52.037 0.170 0.000 0.707 23 A CB 1.837 20.911 19.000 0.124 0.000 1.302 23 A HN 0.160 nan 8.150 nan 0.000 0.409 24 M N -0.001 119.739 119.600 0.233 0.000 2.531 24 M HA 0.738 5.217 4.480 -0.000 0.000 0.286 24 M C -0.571 175.875 176.300 0.243 0.000 1.232 24 M CA -0.448 54.977 55.300 0.208 0.000 0.877 24 M CB 2.588 35.294 32.600 0.177 0.000 1.726 24 M HN 1.218 nan 8.290 nan 0.000 0.463 25 A N 1.253 124.192 122.820 0.199 0.000 2.520 25 A HA 1.006 5.326 4.320 -0.000 0.000 0.298 25 A C -1.662 175.948 177.584 0.044 0.000 1.051 25 A CA -0.526 51.566 52.037 0.092 0.000 0.690 25 A CB 1.678 20.682 19.000 0.007 0.000 1.281 25 A HN 1.084 nan 8.150 nan 0.000 0.402 26 A N 0.206 123.044 122.820 0.031 0.000 2.479 26 A HA 0.761 5.081 4.320 -0.000 0.000 0.296 26 A C 0.830 178.445 177.584 0.052 0.000 1.121 26 A CA 0.199 52.258 52.037 0.036 0.000 0.743 26 A CB 0.959 19.986 19.000 0.046 0.000 1.323 26 A HN 1.939 nan 8.150 nan 0.000 0.415 27 S N -0.400 115.344 115.700 0.074 0.000 2.558 27 S HA 0.151 4.621 4.470 -0.000 0.000 0.217 27 S C -0.312 174.452 174.600 0.274 0.000 0.975 27 S CA 0.439 58.736 58.200 0.161 0.000 0.912 27 S CB -0.167 63.099 63.200 0.110 0.000 0.776 27 S HN 0.564 nan 8.310 nan 0.000 0.526 28 D N 0.496 120.975 120.400 0.131 0.000 2.788 28 D HA 0.409 5.049 4.640 -0.000 0.000 0.247 28 D C 0.654 176.983 176.300 0.049 0.000 1.236 28 D CA -0.518 53.516 54.000 0.057 0.000 0.898 28 D CB 1.576 42.389 40.800 0.022 0.000 1.401 28 D HN 0.044 nan 8.370 nan 0.000 0.549 29 I N 0.827 121.417 120.570 0.034 0.000 2.335 29 I HA -0.308 3.861 4.170 -0.000 0.000 0.251 29 I C 2.233 178.363 176.117 0.022 0.000 1.129 29 I CA 1.237 62.557 61.300 0.033 0.000 1.402 29 I CB -0.146 37.865 38.000 0.018 0.000 1.069 29 I HN 0.288 nan 8.210 nan 0.000 0.424 30 S N 0.909 116.616 115.700 0.012 0.000 2.442 30 S HA -0.094 4.375 4.470 -0.000 0.000 0.236 30 S C 1.806 176.418 174.600 0.020 0.000 1.007 30 S CA 0.897 59.105 58.200 0.012 0.000 0.965 30 S CB -0.644 62.559 63.200 0.004 0.000 0.773 30 S HN 0.455 nan 8.310 nan 0.000 0.504 31 L N -0.112 121.126 121.223 0.024 0.000 2.478 31 L HA 0.263 4.602 4.340 -0.000 0.000 0.223 31 L C 1.701 178.588 176.870 0.027 0.000 1.140 31 L CA 0.638 55.493 54.840 0.026 0.000 0.842 31 L CB -0.243 41.834 42.059 0.030 0.000 0.953 31 L HN 0.315 nan 8.230 nan 0.000 0.452 32 L N -2.874 118.368 121.223 0.032 0.000 3.227 32 L HA 0.130 4.469 4.340 -0.000 0.000 0.287 32 L C 1.349 178.244 176.870 0.042 0.000 1.161 32 L CA -0.170 54.694 54.840 0.040 0.000 1.048 32 L CB 0.175 42.264 42.059 0.050 0.000 1.541 32 L HN -0.044 nan 8.230 nan 0.000 0.590 33 D N 1.939 122.358 120.400 0.031 0.000 2.327 33 D HA -0.138 4.502 4.640 -0.000 0.000 0.205 33 D C 1.205 177.518 176.300 0.022 0.000 1.036 33 D CA 1.756 55.770 54.000 0.023 0.000 0.897 33 D CB 0.060 40.869 40.800 0.015 0.000 1.117 33 D HN 0.287 nan 8.370 nan 0.000 0.471 34 A N -0.388 122.442 122.820 0.016 0.000 2.280 34 A HA 0.145 4.465 4.320 -0.000 0.000 0.268 34 A C 1.114 178.702 177.584 0.007 0.000 1.111 34 A CA -0.084 51.955 52.037 0.002 0.000 0.814 34 A CB 0.260 19.261 19.000 0.002 0.000 1.093 34 A HN 0.337 nan 8.150 nan 0.000 0.498 35 Q N -0.294 119.478 119.800 -0.047 0.000 2.378 35 Q HA -0.074 4.266 4.340 -0.000 0.000 0.205 35 Q C 1.554 177.598 176.000 0.073 0.000 0.954 35 Q CA 1.307 57.081 55.803 -0.050 0.000 0.901 35 Q CB -0.016 28.514 28.738 -0.346 0.000 0.981 35 Q HN 0.888 nan 8.270 nan 0.000 0.483 36 S N -0.799 114.954 115.700 0.089 0.000 2.577 36 S HA 0.348 4.818 4.470 -0.000 0.000 0.219 36 S C 0.670 175.330 174.600 0.100 0.000 0.962 36 S CA -0.268 58.034 58.200 0.171 0.000 0.921 36 S CB 0.320 63.632 63.200 0.186 0.000 0.789 36 S HN 0.253 nan 8.310 nan 0.000 0.497 37 A N 3.092 125.952 122.820 0.065 0.000 2.531 37 A HA 0.395 4.715 4.320 -0.000 0.000 0.236 37 A C -0.902 176.704 177.584 0.037 0.000 1.062 37 A CA -0.988 51.075 52.037 0.043 0.000 0.760 37 A CB -0.164 18.856 19.000 0.033 0.000 0.995 37 A HN 0.249 nan 8.150 nan 0.000 0.501 38 P HA -0.154 nan 4.420 nan 0.000 0.210 38 P C 0.853 178.160 177.300 0.010 0.000 1.185 38 P CA 0.919 64.033 63.100 0.024 0.000 0.924 38 P CB 0.025 31.739 31.700 0.023 0.000 0.786 39 L N -1.242 119.986 121.223 0.009 0.000 2.682 39 L HA 0.091 4.431 4.340 -0.000 0.000 0.240 39 L C 1.039 177.885 176.870 -0.040 0.000 1.178 39 L CA 0.437 55.276 54.840 -0.001 0.000 0.970 39 L CB -1.896 40.173 42.059 0.017 0.000 1.179 39 L HN -0.072 nan 8.230 nan 0.000 0.435 40 R N 1.297 121.760 120.500 -0.062 0.000 2.891 40 R HA 0.340 4.680 4.340 -0.000 0.000 0.248 40 R C -0.695 175.381 176.300 -0.372 0.000 1.439 40 R CA -0.045 55.958 56.100 -0.162 0.000 1.288 40 R CB -0.081 30.176 30.300 -0.072 0.000 1.212 40 R HN 0.093 nan 8.270 nan 0.000 0.605 41 V N 0.502 120.170 119.914 -0.409 0.000 2.769 41 V HA 0.601 4.721 4.120 -0.000 0.000 0.312 41 V C -1.298 174.463 176.094 -0.555 0.000 1.061 41 V CA -1.116 60.924 62.300 -0.434 0.000 0.931 41 V CB 1.537 33.276 31.823 -0.141 0.000 1.010 41 V HN 0.361 nan 8.190 nan 0.000 0.433 42 Y N 2.445 122.679 120.300 -0.111 0.000 2.335 42 Y HA 0.703 5.253 4.550 -0.000 0.000 0.338 42 Y C 0.209 176.046 175.900 -0.106 0.000 0.977 42 Y CA -1.072 56.899 58.100 -0.214 0.000 1.114 42 Y CB 1.872 40.023 38.460 -0.514 0.000 1.182 42 Y HN 0.553 nan 8.280 nan 0.000 0.463 43 V N 3.658 123.627 119.914 0.091 0.000 2.461 43 V HA 0.091 4.210 4.120 -0.000 0.000 0.275 43 V C 0.832 176.952 176.094 0.043 0.000 1.047 43 V CA -0.188 62.148 62.300 0.061 0.000 0.955 43 V CB 1.498 33.366 31.823 0.075 0.000 0.988 43 V HN 0.979 nan 8.190 nan 0.000 0.471 44 E N 3.615 123.819 120.200 0.006 0.000 2.079 44 E HA 0.064 4.413 4.350 -0.000 0.000 0.191 44 E C 0.511 177.096 176.600 -0.024 0.000 0.961 44 E CA 0.630 57.007 56.400 -0.038 0.000 0.823 44 E CB 0.510 30.189 29.700 -0.034 0.000 0.789 44 E HN 0.895 nan 8.360 nan 0.000 0.459 45 E N -0.249 119.967 120.200 0.026 0.000 2.388 45 E HA 0.202 4.552 4.350 -0.000 0.000 0.282 45 E C -1.424 175.234 176.600 0.097 0.000 1.026 45 E CA -0.573 55.875 56.400 0.079 0.000 0.820 45 E CB 0.604 30.305 29.700 0.001 0.000 1.226 45 E HN -0.002 nan 8.360 nan 0.000 0.432 46 L N 2.448 123.806 121.223 0.226 0.000 2.264 46 L HA 0.449 4.789 4.340 -0.000 0.000 0.289 46 L C -0.203 176.695 176.870 0.047 0.000 1.044 46 L CA -0.614 54.282 54.840 0.093 0.000 0.807 46 L CB 1.028 43.161 42.059 0.124 0.000 1.192 46 L HN 0.555 nan 8.230 nan 0.000 0.425 47 K N 5.578 125.963 120.400 -0.025 0.000 2.592 47 K HA 0.325 4.645 4.320 -0.000 0.000 0.212 47 K C -2.502 174.070 176.600 -0.047 0.000 1.013 47 K CA -1.525 54.747 56.287 -0.026 0.000 1.034 47 K CB 1.743 34.226 32.500 -0.029 0.000 1.292 47 K HN 0.278 nan 8.250 nan 0.000 0.521 48 P HA 0.019 nan 4.420 nan 0.000 0.282 48 P C -0.223 177.071 177.300 -0.009 0.000 1.262 48 P CA -0.179 62.902 63.100 -0.033 0.000 0.773 48 P CB 1.248 32.941 31.700 -0.012 0.000 0.879 49 T N 5.342 119.895 114.554 -0.002 0.000 2.907 49 T HA 0.189 4.538 4.350 -0.000 0.000 0.298 49 T C -1.086 173.623 174.700 0.016 0.000 1.017 49 T CA -1.872 60.232 62.100 0.006 0.000 1.118 49 T CB 0.233 69.106 68.868 0.008 0.000 0.948 49 T HN 0.299 nan 8.240 nan 0.000 0.531 50 P HA -0.145 nan 4.420 nan 0.000 0.217 50 P C 0.942 178.252 177.300 0.016 0.000 1.148 50 P CA 1.091 64.197 63.100 0.010 0.000 0.828 50 P CB 0.152 31.855 31.700 0.004 0.000 0.783 51 E N -0.671 119.541 120.200 0.020 0.000 2.463 51 E HA 0.114 4.464 4.350 -0.000 0.000 0.191 51 E C 1.141 177.764 176.600 0.039 0.000 1.083 51 E CA 0.584 56.998 56.400 0.023 0.000 0.872 51 E CB -1.113 28.599 29.700 0.019 0.000 0.966 51 E HN 0.267 nan 8.360 nan 0.000 0.491 52 G N 1.278 110.110 108.800 0.053 0.000 2.149 52 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.235 52 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.235 52 G C -0.434 174.559 174.900 0.155 0.000 1.018 52 G CA 0.213 45.369 45.100 0.094 0.000 0.728 52 G HN 0.322 nan 8.290 nan 0.000 0.508 53 D N -1.029 119.439 120.400 0.114 0.000 2.466 53 D HA 0.697 5.337 4.640 -0.000 0.000 0.262 53 D C 0.176 176.506 176.300 0.051 0.000 1.177 53 D CA -0.362 53.716 54.000 0.129 0.000 1.035 53 D CB 1.406 42.247 40.800 0.068 0.000 1.105 53 D HN 0.234 nan 8.370 nan 0.000 0.551 54 L N 1.034 122.230 121.223 -0.045 0.000 2.485 54 L HA 0.217 4.557 4.340 -0.000 0.000 0.260 54 L C -0.663 176.103 176.870 -0.173 0.000 0.998 54 L CA -0.322 54.386 54.840 -0.219 0.000 0.883 54 L CB 1.111 42.790 42.059 -0.633 0.000 1.196 54 L HN 0.187 nan 8.230 nan 0.000 0.443 55 E N 4.694 124.827 120.200 -0.112 0.000 2.299 55 E HA 0.242 4.591 4.350 -0.000 0.000 0.272 55 E C -0.805 175.727 176.600 -0.113 0.000 1.043 55 E CA 0.179 56.525 56.400 -0.090 0.000 0.895 55 E CB 1.040 30.706 29.700 -0.056 0.000 1.011 55 E HN 0.506 nan 8.360 nan 0.000 0.432 56 I N 4.524 125.023 120.570 -0.117 0.000 2.389 56 I HA 0.149 4.319 4.170 -0.000 0.000 0.288 56 I C -0.668 175.400 176.117 -0.082 0.000 0.999 56 I CA -0.732 60.491 61.300 -0.128 0.000 1.129 56 I CB 1.189 39.074 38.000 -0.191 0.000 1.288 56 I HN 0.245 nan 8.210 nan 0.000 0.444 57 L N 8.020 129.207 121.223 -0.061 0.000 2.275 57 L HA 0.614 4.954 4.340 -0.000 0.000 0.288 57 L C -0.560 176.291 176.870 -0.031 0.000 1.046 57 L CA -0.107 54.709 54.840 -0.040 0.000 0.805 57 L CB 1.164 43.205 42.059 -0.030 0.000 1.193 57 L HN 0.438 nan 8.230 nan 0.000 0.426 58 L N 1.484 122.694 121.223 -0.022 0.000 2.600 58 L HA 0.798 5.137 4.340 -0.000 0.000 0.257 58 L C -1.051 175.828 176.870 0.015 0.000 1.048 58 L CA -0.903 53.935 54.840 -0.003 0.000 0.869 58 L CB 1.684 43.734 42.059 -0.014 0.000 1.482 58 L HN 0.290 nan 8.230 nan 0.000 0.408 59 Q N 0.434 120.269 119.800 0.060 0.000 2.297 59 Q HA 0.848 5.188 4.340 -0.000 0.000 0.268 59 Q C -1.220 174.866 176.000 0.143 0.000 1.045 59 Q CA -0.667 55.193 55.803 0.095 0.000 0.861 59 Q CB 2.091 30.896 28.738 0.112 0.000 1.344 59 Q HN 0.652 nan 8.270 nan 0.000 0.452 60 K N 0.039 120.519 120.400 0.134 0.000 2.579 60 K HA 0.161 4.481 4.320 -0.000 0.000 0.257 60 K C -1.800 174.904 176.600 0.173 0.000 0.950 60 K CA -0.632 55.743 56.287 0.148 0.000 0.862 60 K CB 0.832 33.359 32.500 0.046 0.000 1.317 60 K HN 0.657 nan 8.250 nan 0.000 0.436 61 W N 4.861 126.219 121.300 0.097 0.000 2.417 61 W HA 0.110 4.770 4.660 -0.000 0.000 0.332 61 W C -0.866 175.679 176.519 0.043 0.000 1.413 61 W CA 0.884 58.274 57.345 0.076 0.000 1.299 61 W CB 0.605 30.124 29.460 0.099 0.000 1.304 61 W HN 0.717 nan 8.180 nan 0.000 0.565 62 E N 3.867 123.942 120.200 -0.208 0.000 2.263 62 E HA 0.060 4.409 4.350 -0.000 0.000 0.268 62 E C -0.607 175.884 176.600 -0.182 0.000 0.884 62 E CA -0.810 55.540 56.400 -0.082 0.000 0.766 62 E CB 1.038 30.703 29.700 -0.059 0.000 1.196 62 E HN 0.439 nan 8.360 nan 0.000 0.416 63 N N 2.063 120.753 118.700 -0.017 0.000 2.652 63 N HA -0.229 4.511 4.740 -0.000 0.000 0.281 63 N C 0.294 175.773 175.510 -0.051 0.000 1.084 63 N CA 0.999 54.053 53.050 0.006 0.000 0.775 63 N CB -0.626 37.849 38.487 -0.018 0.000 0.923 63 N HN 0.903 nan 8.380 nan 0.000 0.558 64 G N 0.355 109.229 108.800 0.123 0.000 2.366 64 G HA2 -0.272 3.687 3.960 -0.000 0.000 0.299 64 G HA3 -0.272 3.687 3.960 -0.000 0.000 0.299 64 G C -0.292 174.376 174.900 -0.386 0.000 1.020 64 G CA 0.902 46.142 45.100 0.233 0.000 1.026 64 G HN 0.942 nan 8.290 nan 0.000 0.512 65 E N -1.185 118.171 120.200 -1.406 0.000 2.478 65 E HA 0.221 4.570 4.350 -0.000 0.000 0.293 65 E C -0.767 175.041 176.600 -1.319 0.000 1.011 65 E CA -0.672 54.990 56.400 -1.231 0.000 0.834 65 E CB 0.456 29.844 29.700 -0.519 0.000 1.226 65 E HN 0.516 nan 8.360 nan 0.000 0.419 66 c N 3.890 121.934 118.600 -0.927 0.000 2.540 66 c HA 0.714 5.284 4.570 -0.000 0.000 0.377 66 c C 0.200 174.162 174.090 -0.214 0.000 1.274 66 c CA 0.428 56.544 56.329 -0.355 0.000 1.718 66 c CB -1.607 40.856 42.510 -0.077 0.000 2.391 66 c HN 0.520 nan 8.230 nan 0.000 0.565 67 A N 7.700 130.431 122.820 -0.149 0.000 2.311 67 A HA 0.580 4.900 4.320 -0.000 0.000 0.306 67 A C -0.392 177.165 177.584 -0.045 0.000 1.189 67 A CA -0.424 51.551 52.037 -0.102 0.000 0.791 67 A CB 0.687 19.618 19.000 -0.115 0.000 1.172 67 A HN 0.866 nan 8.150 nan 0.000 0.481 68 Q N 1.663 121.440 119.800 -0.038 0.000 2.361 68 Q HA 0.232 4.572 4.340 -0.000 0.000 0.276 68 Q C -0.484 175.502 176.000 -0.023 0.000 1.022 68 Q CA 0.597 56.387 55.803 -0.022 0.000 0.898 68 Q CB 0.959 29.683 28.738 -0.024 0.000 1.246 68 Q HN 0.634 nan 8.270 nan 0.000 0.410 69 K N 1.025 121.414 120.400 -0.017 0.000 2.395 69 K HA 0.454 4.774 4.320 -0.000 0.000 0.247 69 K C -0.923 175.662 176.600 -0.025 0.000 0.973 69 K CA -0.662 55.613 56.287 -0.021 0.000 0.828 69 K CB 1.806 34.296 32.500 -0.017 0.000 1.272 69 K HN 0.288 nan 8.250 nan 0.000 0.439 70 K N 3.309 123.693 120.400 -0.026 0.000 2.579 70 K HA 0.420 4.739 4.320 -0.000 0.000 0.250 70 K C -1.166 175.415 176.600 -0.033 0.000 0.952 70 K CA -0.421 55.847 56.287 -0.032 0.000 0.857 70 K CB 0.887 33.370 32.500 -0.028 0.000 1.123 70 K HN 0.497 nan 8.250 nan 0.000 0.433 71 I N 4.504 125.047 120.570 -0.044 0.000 2.648 71 I HA 0.446 4.616 4.170 -0.000 0.000 0.304 71 I C -0.100 175.983 176.117 -0.056 0.000 1.009 71 I CA -1.100 60.173 61.300 -0.045 0.000 1.114 71 I CB 1.806 39.775 38.000 -0.051 0.000 1.293 71 I HN 0.425 nan 8.210 nan 0.000 0.449 72 I N 4.074 124.619 120.570 -0.042 0.000 2.439 72 I HA 0.347 4.517 4.170 -0.000 0.000 0.285 72 I C -0.023 176.080 176.117 -0.024 0.000 1.021 72 I CA -0.505 60.771 61.300 -0.040 0.000 1.091 72 I CB 1.904 39.892 38.000 -0.020 0.000 1.242 72 I HN 0.562 nan 8.210 nan 0.000 0.439 73 A N 6.757 129.549 122.820 -0.046 0.000 2.260 73 A HA 0.399 4.719 4.320 -0.000 0.000 0.312 73 A C 0.117 177.777 177.584 0.125 0.000 1.321 73 A CA -0.506 51.536 52.037 0.008 0.000 0.928 73 A CB 0.153 19.073 19.000 -0.134 0.000 1.158 73 A HN 0.701 nan 8.150 nan 0.000 0.542 74 E N 3.218 123.513 120.200 0.159 0.000 2.259 74 E HA 0.120 4.470 4.350 -0.000 0.000 0.281 74 E C -0.005 176.728 176.600 0.221 0.000 1.037 74 E CA -0.621 55.875 56.400 0.161 0.000 0.854 74 E CB 1.187 30.935 29.700 0.080 0.000 1.051 74 E HN 0.709 nan 8.360 nan 0.000 0.409 75 K N 2.212 122.736 120.400 0.206 0.000 2.469 75 K HA 0.033 4.353 4.320 -0.000 0.000 0.274 75 K C -0.047 176.484 176.600 -0.114 0.000 0.983 75 K CA 0.155 56.425 56.287 -0.028 0.000 0.974 75 K CB 0.525 33.028 32.500 0.006 0.000 0.913 75 K HN 0.551 nan 8.250 nan 0.000 0.493 76 T N -1.349 113.055 114.554 -0.249 0.000 2.858 76 T HA 0.300 4.650 4.350 -0.000 0.000 0.285 76 T C 1.014 175.622 174.700 -0.153 0.000 1.052 76 T CA -0.894 61.111 62.100 -0.160 0.000 1.009 76 T CB 1.353 70.134 68.868 -0.146 0.000 1.241 76 T HN 0.568 nan 8.240 nan 0.000 0.542 77 K N -0.409 119.930 120.400 -0.100 0.000 2.113 77 K HA 0.050 4.370 4.320 -0.000 0.000 0.208 77 K C 0.370 176.912 176.600 -0.096 0.000 1.047 77 K CA 1.233 57.472 56.287 -0.079 0.000 0.928 77 K CB -0.527 31.941 32.500 -0.053 0.000 0.716 77 K HN 0.534 nan 8.250 nan 0.000 0.446 78 I N 1.579 122.076 120.570 -0.120 0.000 2.352 78 I HA 0.049 4.219 4.170 -0.000 0.000 0.290 78 I C -1.798 174.196 176.117 -0.205 0.000 1.036 78 I CA -1.965 59.262 61.300 -0.123 0.000 1.336 78 I CB 1.316 39.260 38.000 -0.093 0.000 1.407 78 I HN -0.077 nan 8.210 nan 0.000 0.497 79 P HA -0.236 nan 4.420 nan 0.000 0.217 79 P C 1.012 178.182 177.300 -0.216 0.000 1.148 79 P CA 1.189 64.192 63.100 -0.162 0.000 0.834 79 P CB 0.262 31.938 31.700 -0.040 0.000 0.783 80 A N -1.792 120.955 122.820 -0.122 0.000 2.308 80 A HA 0.217 4.537 4.320 -0.000 0.000 0.217 80 A C 0.559 178.127 177.584 -0.028 0.000 1.216 80 A CA 0.225 52.267 52.037 0.009 0.000 0.864 80 A CB -0.055 18.982 19.000 0.062 0.000 0.902 80 A HN 0.028 nan 8.150 nan 0.000 0.499 81 V N 0.576 120.316 119.914 -0.289 0.000 2.448 81 V HA 0.594 4.713 4.120 -0.000 0.000 0.295 81 V C -1.054 174.769 176.094 -0.453 0.000 1.025 81 V CA -0.443 61.745 62.300 -0.185 0.000 0.859 81 V CB 1.129 32.892 31.823 -0.100 0.000 0.988 81 V HN 0.339 nan 8.190 nan 0.000 0.431 82 F N 2.854 122.804 119.950 0.000 0.000 2.593 82 F HA 0.637 5.163 4.527 -0.001 0.000 0.320 82 F C 0.028 175.825 175.800 -0.004 0.000 1.060 82 F CA -0.925 57.071 58.000 -0.008 0.000 0.940 82 F CB 1.944 40.929 39.000 -0.024 0.000 1.268 82 F HN 0.223 nan 8.300 nan 0.000 0.475 83 K N 2.056 122.561 120.400 0.175 0.000 2.376 83 K HA 0.520 4.840 4.320 -0.000 0.000 0.257 83 K C -1.587 175.063 176.600 0.083 0.000 0.939 83 K CA -0.674 55.671 56.287 0.097 0.000 0.809 83 K CB 1.339 33.871 32.500 0.053 0.000 1.121 83 K HN 0.505 nan 8.250 nan 0.000 0.425 84 I N 4.507 125.114 120.570 0.060 0.000 2.308 84 I HA 0.007 4.177 4.170 -0.000 0.000 0.293 84 I C -0.514 175.619 176.117 0.027 0.000 1.078 84 I CA -0.830 60.492 61.300 0.035 0.000 1.292 84 I CB 0.511 38.525 38.000 0.022 0.000 1.423 84 I HN 0.515 nan 8.210 nan 0.000 0.493 85 D N 6.307 126.721 120.400 0.023 0.000 2.719 85 D HA 0.262 4.902 4.640 -0.000 0.000 0.265 85 D C 0.238 176.545 176.300 0.013 0.000 1.360 85 D CA 0.219 54.229 54.000 0.017 0.000 1.438 85 D CB -0.243 40.565 40.800 0.014 0.000 1.158 85 D HN 0.579 nan 8.370 nan 0.000 0.537 86 A N 0.850 123.679 122.820 0.014 0.000 2.493 86 A HA 0.523 4.843 4.320 -0.000 0.000 0.300 86 A C -1.167 176.424 177.584 0.013 0.000 1.152 86 A CA -1.140 50.904 52.037 0.012 0.000 0.643 86 A CB 0.479 19.486 19.000 0.011 0.000 1.316 86 A HN 0.313 nan 8.150 nan 0.000 0.469 87 L N 1.094 122.323 121.223 0.011 0.000 2.514 87 L HA 0.239 4.579 4.340 -0.000 0.000 0.280 87 L C 0.831 177.709 176.870 0.013 0.000 1.223 87 L CA 1.603 56.450 54.840 0.011 0.000 0.864 87 L CB -0.639 41.426 42.059 0.010 0.000 1.118 87 L HN 0.781 nan 8.230 nan 0.000 0.494 88 N N 0.870 119.577 118.700 0.013 0.000 2.900 88 N HA -0.267 4.472 4.740 -0.000 0.000 0.240 88 N C -0.307 175.213 175.510 0.017 0.000 0.953 88 N CA 1.225 54.284 53.050 0.014 0.000 0.950 88 N CB -1.437 37.059 38.487 0.015 0.000 1.102 88 N HN 1.061 nan 8.380 nan 0.000 0.593 89 E N -0.517 119.694 120.200 0.018 0.000 6.122 89 E HA -0.271 4.079 4.350 -0.000 0.000 0.406 89 E C -1.299 175.317 176.600 0.026 0.000 0.703 89 E CA 1.013 57.425 56.400 0.021 0.000 1.006 89 E CB -1.116 28.595 29.700 0.018 0.000 0.811 89 E HN 0.516 nan 8.360 nan 0.000 0.341 90 N N 2.587 121.307 118.700 0.033 0.000 2.238 90 N HA 0.379 5.119 4.740 -0.000 0.000 0.302 90 N C -1.179 174.363 175.510 0.054 0.000 1.072 90 N CA -0.768 52.306 53.050 0.041 0.000 0.792 90 N CB 1.800 40.312 38.487 0.042 0.000 1.425 90 N HN 0.380 nan 8.380 nan 0.000 0.478 91 K N 0.636 121.073 120.400 0.061 0.000 2.110 91 K HA 0.575 4.894 4.320 -0.000 0.000 0.263 91 K C -1.013 175.653 176.600 0.109 0.000 0.975 91 K CA -0.756 55.579 56.287 0.079 0.000 0.895 91 K CB 1.640 34.178 32.500 0.063 0.000 1.060 91 K HN 0.159 nan 8.250 nan 0.000 0.448 92 V N 4.643 124.646 119.914 0.148 0.000 2.334 92 V HA 0.290 4.409 4.120 -0.000 0.000 0.281 92 V C -0.934 175.302 176.094 0.237 0.000 1.016 92 V CA -0.827 61.581 62.300 0.180 0.000 0.832 92 V CB 0.992 32.885 31.823 0.117 0.000 0.999 92 V HN 0.514 nan 8.190 nan 0.000 0.439 93 L N 5.937 127.289 121.223 0.214 0.000 2.313 93 L HA 0.557 4.896 4.340 -0.000 0.000 0.283 93 L C -0.127 176.868 176.870 0.208 0.000 1.013 93 L CA -0.397 54.558 54.840 0.191 0.000 0.816 93 L CB 1.878 44.013 42.059 0.126 0.000 1.236 93 L HN 0.328 nan 8.230 nan 0.000 0.419 94 V N 4.668 124.702 119.914 0.200 0.000 2.432 94 V HA 0.084 4.204 4.120 -0.000 0.000 0.271 94 V C 1.036 177.195 176.094 0.109 0.000 1.046 94 V CA -0.234 62.157 62.300 0.152 0.000 0.945 94 V CB 1.205 33.102 31.823 0.123 0.000 0.992 94 V HN 0.632 nan 8.190 nan 0.000 0.471 95 L N 2.883 124.170 121.223 0.106 0.000 2.162 95 L HA 0.290 4.629 4.340 -0.000 0.000 0.205 95 L C 0.619 177.530 176.870 0.068 0.000 1.086 95 L CA 1.369 56.261 54.840 0.087 0.000 0.778 95 L CB -0.120 42.001 42.059 0.104 0.000 0.928 95 L HN 0.889 nan 8.230 nan 0.000 0.446 96 D N -2.663 117.767 120.400 0.049 0.000 2.738 96 D HA 0.342 4.982 4.640 -0.000 0.000 0.229 96 D C -1.081 175.127 176.300 -0.153 0.000 1.200 96 D CA -0.166 53.843 54.000 0.015 0.000 0.746 96 D CB 1.122 42.010 40.800 0.147 0.000 1.597 96 D HN -0.162 nan 8.370 nan 0.000 0.471 97 T N 0.946 115.260 114.554 -0.400 0.000 2.886 97 T HA 0.420 4.770 4.350 -0.000 0.000 0.330 97 T C -1.231 172.965 174.700 -0.841 0.000 1.488 97 T CA -0.323 61.279 62.100 -0.831 0.000 1.054 97 T CB 1.139 69.634 68.868 -0.621 0.000 1.348 97 T HN 0.386 nan 8.240 nan 0.000 0.489 98 D N 1.571 121.480 120.400 -0.818 0.000 2.431 98 D HA 0.135 4.775 4.640 -0.000 0.000 0.213 98 D C 0.665 176.904 176.300 -0.101 0.000 1.130 98 D CA -0.092 53.696 54.000 -0.354 0.000 0.834 98 D CB -0.263 40.519 40.800 -0.030 0.000 0.985 98 D HN 0.610 nan 8.370 nan 0.000 0.504 99 Y N 0.381 120.680 120.300 -0.001 0.000 3.299 99 Y HA -0.343 4.207 4.550 -0.000 0.000 0.448 99 Y C 1.674 177.666 175.900 0.153 0.000 1.224 99 Y CA 1.580 59.757 58.100 0.128 0.000 2.431 99 Y CB -1.444 37.057 38.460 0.070 0.000 0.866 99 Y HN 0.392 nan 8.280 nan 0.000 0.499 100 K N 0.521 121.060 120.400 0.233 0.000 2.402 100 K HA 0.279 4.599 4.320 -0.000 0.000 0.204 100 K C 1.215 177.877 176.600 0.104 0.000 1.056 100 K CA 0.695 57.052 56.287 0.116 0.000 1.069 100 K CB 1.005 33.567 32.500 0.103 0.000 0.888 100 K HN 0.437 nan 8.250 nan 0.000 0.546 101 K N -0.309 120.213 120.400 0.202 0.000 2.431 101 K HA 0.131 4.451 4.320 -0.000 0.000 0.213 101 K C -0.235 176.640 176.600 0.458 0.000 1.258 101 K CA 0.227 56.678 56.287 0.273 0.000 0.845 101 K CB 0.562 33.254 32.500 0.320 0.000 1.498 101 K HN 0.102 nan 8.250 nan 0.000 0.451 102 Y N -0.885 119.607 120.300 0.321 0.000 2.705 102 Y HA 0.733 5.283 4.550 -0.000 0.000 0.332 102 Y C -1.503 174.506 175.900 0.182 0.000 1.157 102 Y CA -1.577 56.721 58.100 0.331 0.000 1.091 102 Y CB 1.172 39.720 38.460 0.147 0.000 1.301 102 Y HN -0.090 nan 8.280 nan 0.000 0.488 103 L N 2.139 123.287 121.223 -0.126 0.000 2.614 103 L HA 0.515 4.854 4.340 -0.000 0.000 0.264 103 L C -2.129 174.702 176.870 -0.065 0.000 0.940 103 L CA -0.476 54.148 54.840 -0.361 0.000 0.903 103 L CB 1.625 43.209 42.059 -0.790 0.000 1.306 103 L HN 0.754 nan 8.230 nan 0.000 0.410 104 L N 5.646 126.905 121.223 0.060 0.000 2.264 104 L HA 0.606 4.946 4.340 -0.000 0.000 0.289 104 L C -0.537 176.413 176.870 0.133 0.000 1.044 104 L CA -0.478 54.423 54.840 0.101 0.000 0.807 104 L CB 0.894 43.084 42.059 0.217 0.000 1.192 104 L HN 0.535 nan 8.230 nan 0.000 0.425 105 F N 1.105 121.042 119.950 -0.021 0.000 2.640 105 F HA 0.894 5.421 4.527 -0.000 0.000 0.324 105 F C -0.744 175.086 175.800 0.050 0.000 1.077 105 F CA -1.156 56.839 58.000 -0.009 0.000 0.965 105 F CB 1.413 40.365 39.000 -0.081 0.000 1.351 105 F HN 0.318 nan 8.300 nan 0.000 0.487 106 c N 2.170 120.889 118.600 0.198 0.000 2.994 106 c HA 0.706 5.276 4.570 -0.000 0.000 0.305 106 c C -0.810 173.401 174.090 0.202 0.000 1.251 106 c CA -0.881 55.506 56.329 0.096 0.000 1.478 106 c CB 1.880 44.428 42.510 0.063 0.000 1.922 106 c HN 1.014 nan 8.230 nan 0.000 0.472 107 M N 3.413 123.100 119.600 0.144 0.000 2.093 107 M HA 0.455 4.935 4.480 -0.000 0.000 0.297 107 M C -0.803 175.546 176.300 0.082 0.000 0.938 107 M CA 0.046 55.428 55.300 0.136 0.000 0.920 107 M CB 1.049 33.740 32.600 0.152 0.000 1.517 107 M HN 0.944 nan 8.290 nan 0.000 0.427 108 E N 3.738 123.981 120.200 0.072 0.000 2.212 108 E HA 0.344 4.693 4.350 -0.000 0.000 0.268 108 E C -1.338 175.289 176.600 0.045 0.000 0.902 108 E CA -0.967 55.464 56.400 0.051 0.000 0.779 108 E CB 1.711 31.437 29.700 0.044 0.000 1.172 108 E HN 0.670 nan 8.360 nan 0.000 0.409 109 N N 3.014 121.736 118.700 0.037 0.000 2.420 109 N HA 0.054 4.794 4.740 -0.000 0.000 0.249 109 N C -0.660 174.866 175.510 0.026 0.000 1.033 109 N CA -0.267 52.801 53.050 0.031 0.000 0.944 109 N CB 1.027 39.531 38.487 0.027 0.000 1.113 109 N HN 0.514 nan 8.380 nan 0.000 0.502 110 S N 2.479 118.194 115.700 0.025 0.000 2.537 110 S HA 0.048 4.518 4.470 -0.000 0.000 0.280 110 S C 1.194 175.803 174.600 0.016 0.000 1.335 110 S CA 0.617 58.828 58.200 0.020 0.000 1.025 110 S CB 0.331 63.542 63.200 0.018 0.000 0.836 110 S HN 0.897 nan 8.310 nan 0.000 0.523 111 A N 0.072 122.900 122.820 0.013 0.000 2.829 111 A HA -0.150 4.170 4.320 -0.000 0.000 0.267 111 A C 0.419 178.010 177.584 0.012 0.000 1.370 111 A CA 1.454 53.498 52.037 0.011 0.000 0.900 111 A CB -1.508 17.498 19.000 0.010 0.000 1.044 111 A HN 0.706 nan 8.150 nan 0.000 0.691 112 E N -2.264 117.944 120.200 0.014 0.000 2.503 112 E HA 0.185 4.535 4.350 -0.000 0.000 0.304 112 E C -2.175 174.436 176.600 0.019 0.000 1.096 112 E CA -0.338 56.071 56.400 0.015 0.000 0.621 112 E CB 0.166 29.874 29.700 0.013 0.000 1.270 112 E HN 0.246 nan 8.360 nan 0.000 0.404 113 P HA -0.193 nan 4.420 nan 0.000 0.207 113 P C 1.179 178.494 177.300 0.026 0.000 0.993 113 P CA 1.163 64.276 63.100 0.022 0.000 0.885 113 P CB 0.233 31.944 31.700 0.018 0.000 0.600 114 E N -0.478 119.740 120.200 0.029 0.000 2.253 114 E HA -0.259 4.091 4.350 -0.000 0.000 0.202 114 E C 1.342 177.966 176.600 0.041 0.000 1.014 114 E CA 1.386 57.812 56.400 0.044 0.000 0.823 114 E CB -0.661 29.073 29.700 0.056 0.000 0.736 114 E HN 0.084 nan 8.360 nan 0.000 0.478 115 Q N 0.232 120.048 119.800 0.027 0.000 2.239 115 Q HA 0.288 4.627 4.340 -0.000 0.000 0.219 115 Q C -1.001 175.012 176.000 0.022 0.000 0.901 115 Q CA 0.276 56.091 55.803 0.019 0.000 0.949 115 Q CB 0.664 29.409 28.738 0.011 0.000 1.038 115 Q HN 0.133 nan 8.270 nan 0.000 0.458 116 S N -0.293 115.423 115.700 0.028 0.000 2.269 116 S HA 0.423 4.892 4.470 -0.000 0.000 0.310 116 S C -2.219 172.401 174.600 0.033 0.000 0.761 116 S CA -0.764 57.454 58.200 0.030 0.000 0.849 116 S CB -0.668 62.548 63.200 0.027 0.000 1.204 116 S HN 0.185 nan 8.310 nan 0.000 0.443 117 L N 3.995 125.239 121.223 0.036 0.000 2.830 117 L HA 0.845 5.184 4.340 -0.000 0.000 0.259 117 L C -1.464 175.424 176.870 0.030 0.000 0.926 117 L CA 0.615 55.475 54.840 0.034 0.000 0.993 117 L CB 1.312 43.388 42.059 0.027 0.000 1.589 117 L HN 1.102 nan 8.230 nan 0.000 0.460 118 A N 3.388 126.224 122.820 0.028 0.000 2.520 118 A HA 0.900 5.219 4.320 -0.000 0.000 0.298 118 A C -1.270 176.304 177.584 -0.018 0.000 1.051 118 A CA -0.423 51.623 52.037 0.015 0.000 0.690 118 A CB 1.539 20.552 19.000 0.022 0.000 1.281 118 A HN 0.802 nan 8.150 nan 0.000 0.402 119 c N 0.644 119.234 118.600 -0.018 0.000 2.779 119 c HA 0.848 5.418 4.570 -0.000 0.000 0.314 119 c C -0.207 173.809 174.090 -0.124 0.000 1.231 119 c CA -0.535 55.748 56.329 -0.077 0.000 1.652 119 c CB 1.787 44.359 42.510 0.103 0.000 2.198 119 c HN 0.916 nan 8.230 nan 0.000 0.483 120 Q N -0.156 119.275 119.800 -0.615 0.000 2.433 120 Q HA 0.496 4.836 4.340 -0.000 0.000 0.279 120 Q C -1.278 174.177 176.000 -0.908 0.000 1.105 120 Q CA -0.420 54.956 55.803 -0.712 0.000 0.815 120 Q CB 2.427 30.665 28.738 -0.834 0.000 1.403 120 Q HN 0.821 nan 8.270 nan 0.000 0.435 121 C N 3.225 121.944 119.300 -0.969 0.000 2.294 121 C HA 0.495 4.954 4.460 -0.000 0.000 0.319 121 C C -0.466 174.419 174.990 -0.174 0.000 1.164 121 C CA -0.471 58.127 59.018 -0.700 0.000 1.497 121 C CB -1.112 26.078 27.740 -0.916 0.000 2.061 121 C HN 0.632 nan 8.230 nan 0.000 0.438 122 L N 7.048 128.253 121.223 -0.029 0.000 2.319 122 L HA 0.586 4.926 4.340 -0.000 0.000 0.280 122 L C 0.362 177.486 176.870 0.423 0.000 1.099 122 L CA -0.105 54.823 54.840 0.146 0.000 0.828 122 L CB 0.876 42.797 42.059 -0.230 0.000 1.150 122 L HN 0.600 nan 8.230 nan 0.000 0.442 123 V N 1.084 121.374 119.914 0.627 0.000 2.960 123 V HA 0.537 4.656 4.120 -0.000 0.000 0.315 123 V C 0.807 177.250 176.094 0.582 0.000 1.087 123 V CA -0.948 61.731 62.300 0.631 0.000 0.982 123 V CB 2.329 34.353 31.823 0.334 0.000 1.039 123 V HN 0.656 nan 8.190 nan 0.000 0.437 124 R N 1.148 121.771 120.500 0.205 0.000 2.115 124 R HA 0.102 4.442 4.340 -0.000 0.000 0.226 124 R C 1.125 177.526 176.300 0.168 0.000 1.100 124 R CA 1.420 57.453 56.100 -0.112 0.000 0.980 124 R CB -0.590 29.548 30.300 -0.270 0.000 0.875 124 R HN 1.009 nan 8.270 nan 0.000 0.445 125 T N -1.404 113.194 114.554 0.073 0.000 2.950 125 T HA 0.401 4.751 4.350 -0.000 0.000 0.288 125 T C -2.429 171.926 174.700 -0.575 0.000 1.035 125 T CA -2.046 59.964 62.100 -0.150 0.000 1.028 125 T CB 2.860 71.671 68.868 -0.096 0.000 1.109 125 T HN -0.109 nan 8.240 nan 0.000 0.514 126 P HA 0.293 nan 4.420 nan 0.000 0.244 126 P C -0.418 176.681 177.300 -0.336 0.000 1.632 126 P CA -0.159 62.451 63.100 -0.816 0.000 0.944 126 P CB -0.169 31.122 31.700 -0.682 0.000 1.569 127 E N 0.078 120.144 120.200 -0.224 0.000 2.191 127 E HA 0.288 4.637 4.350 -0.000 0.000 0.278 127 E C -0.258 176.308 176.600 -0.057 0.000 0.972 127 E CA -1.142 55.193 56.400 -0.108 0.000 0.804 127 E CB 2.559 32.215 29.700 -0.073 0.000 1.110 127 E HN -0.066 nan 8.360 nan 0.000 0.394 128 V N 2.282 122.176 119.914 -0.034 0.000 2.488 128 V HA 0.156 4.275 4.120 -0.000 0.000 0.277 128 V C -0.401 175.695 176.094 0.003 0.000 1.046 128 V CA -0.259 62.039 62.300 -0.004 0.000 0.986 128 V CB 1.252 33.076 31.823 0.002 0.000 0.989 128 V HN 0.589 nan 8.190 nan 0.000 0.475 129 D N 4.651 125.061 120.400 0.017 0.000 2.456 129 D HA 0.258 4.898 4.640 -0.000 0.000 0.219 129 D C 0.680 176.980 176.300 0.000 0.000 1.126 129 D CA -0.105 53.903 54.000 0.014 0.000 0.890 129 D CB 1.380 42.202 40.800 0.037 0.000 1.025 129 D HN 0.720 nan 8.370 nan 0.000 0.511 130 D N 2.355 122.752 120.400 -0.005 0.000 2.144 130 D HA -0.140 4.499 4.640 -0.000 0.000 0.200 130 D C 1.562 177.846 176.300 -0.026 0.000 0.978 130 D CA 0.696 54.691 54.000 -0.008 0.000 0.833 130 D CB 0.520 41.315 40.800 -0.008 0.000 0.961 130 D HN 0.565 nan 8.370 nan 0.000 0.470 131 E N 0.821 120.997 120.200 -0.039 0.000 2.033 131 E HA -0.216 4.134 4.350 -0.000 0.000 0.199 131 E C 2.094 178.609 176.600 -0.141 0.000 1.011 131 E CA 1.174 57.530 56.400 -0.074 0.000 0.815 131 E CB -0.129 29.531 29.700 -0.067 0.000 0.755 131 E HN 0.167 nan 8.360 nan 0.000 0.451 132 A N 1.329 124.037 122.820 -0.186 0.000 1.883 132 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 132 A C 2.375 179.898 177.584 -0.102 0.000 1.186 132 A CA 1.415 53.277 52.037 -0.293 0.000 0.624 132 A CB -0.869 18.026 19.000 -0.177 0.000 0.822 132 A HN 0.219 nan 8.150 nan 0.000 0.444 133 L N -1.044 120.174 121.223 -0.009 0.000 2.079 133 L HA -0.259 4.081 4.340 -0.000 0.000 0.210 133 L C 2.598 179.512 176.870 0.074 0.000 1.081 133 L CA 1.830 56.724 54.840 0.090 0.000 0.752 133 L CB -0.670 41.432 42.059 0.072 0.000 0.896 133 L HN 0.485 nan 8.230 nan 0.000 0.433 134 E N 0.431 120.632 120.200 0.002 0.000 2.033 134 E HA -0.257 4.093 4.350 -0.000 0.000 0.199 134 E C 2.169 178.760 176.600 -0.015 0.000 1.011 134 E CA 1.710 58.100 56.400 -0.017 0.000 0.815 134 E CB -0.002 29.676 29.700 -0.037 0.000 0.755 134 E HN 0.432 nan 8.360 nan 0.000 0.451 135 K N -0.170 120.205 120.400 -0.043 0.000 2.103 135 K HA -0.174 4.145 4.320 -0.000 0.000 0.207 135 K C 2.097 178.737 176.600 0.068 0.000 1.048 135 K CA 1.164 57.435 56.287 -0.025 0.000 0.930 135 K CB -0.266 32.162 32.500 -0.119 0.000 0.716 135 K HN 0.112 nan 8.250 nan 0.000 0.444 136 F N 2.978 122.885 119.950 -0.071 0.000 2.163 136 F HA -0.130 4.397 4.527 -0.000 0.000 0.297 136 F C 1.524 177.297 175.800 -0.044 0.000 1.094 136 F CA 1.387 59.361 58.000 -0.043 0.000 1.290 136 F CB -0.174 38.805 39.000 -0.035 0.000 1.017 136 F HN -0.044 nan 8.300 nan 0.000 0.483 137 D N 0.299 120.625 120.400 -0.123 0.000 2.117 137 D HA -0.122 4.518 4.640 -0.000 0.000 0.198 137 D C 2.147 178.347 176.300 -0.166 0.000 0.982 137 D CA 0.970 54.840 54.000 -0.217 0.000 0.828 137 D CB -0.214 40.522 40.800 -0.107 0.000 0.967 137 D HN 0.102 nan 8.370 nan 0.000 0.464 138 K N 1.240 121.585 120.400 -0.091 0.000 2.020 138 K HA -0.061 4.259 4.320 -0.000 0.000 0.212 138 K C 2.000 178.554 176.600 -0.077 0.000 1.050 138 K CA 1.417 57.663 56.287 -0.067 0.000 0.929 138 K CB -0.977 31.502 32.500 -0.035 0.000 0.714 138 K HN 0.091 nan 8.250 nan 0.000 0.443 139 A N -0.118 122.660 122.820 -0.070 0.000 1.972 139 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 139 A C 1.961 179.478 177.584 -0.112 0.000 1.169 139 A CA 1.358 53.361 52.037 -0.057 0.000 0.635 139 A CB -0.361 18.639 19.000 -0.001 0.000 0.810 139 A HN 0.183 nan 8.150 nan 0.000 0.446 140 L N -0.323 120.775 121.223 -0.210 0.000 2.446 140 L HA 0.032 4.372 4.340 -0.000 0.000 0.219 140 L C 2.238 178.997 176.870 -0.186 0.000 1.116 140 L CA 1.524 56.214 54.840 -0.249 0.000 0.844 140 L CB -0.314 41.477 42.059 -0.447 0.000 0.970 140 L HN 0.592 nan 8.230 nan 0.000 0.457 141 K N 0.264 120.573 120.400 -0.152 0.000 2.173 141 K HA -0.221 4.098 4.320 -0.000 0.000 0.207 141 K C 1.794 178.335 176.600 -0.098 0.000 1.046 141 K CA 1.796 58.013 56.287 -0.118 0.000 0.929 141 K CB -0.139 32.308 32.500 -0.089 0.000 0.720 141 K HN 0.236 nan 8.250 nan 0.000 0.453 142 A N 1.724 124.492 122.820 -0.086 0.000 1.911 142 A HA 0.188 4.508 4.320 -0.000 0.000 0.212 142 A C 1.074 178.612 177.584 -0.077 0.000 1.189 142 A CA 0.012 52.008 52.037 -0.068 0.000 0.639 142 A CB -0.276 18.695 19.000 -0.049 0.000 0.839 142 A HN 0.232 nan 8.150 nan 0.000 0.449 143 L N 0.813 121.980 121.223 -0.092 0.000 2.483 143 L HA 0.160 4.500 4.340 -0.000 0.000 0.276 143 L C -2.038 174.757 176.870 -0.124 0.000 1.213 143 L CA -1.138 53.647 54.840 -0.091 0.000 0.843 143 L CB -0.226 41.775 42.059 -0.097 0.000 1.107 143 L HN 0.169 nan 8.230 nan 0.000 0.487 144 P HA 0.190 nan 4.420 nan 0.000 0.219 144 P C -0.580 176.544 177.300 -0.293 0.000 1.832 144 P CA -0.332 62.668 63.100 -0.166 0.000 1.014 144 P CB 0.436 32.119 31.700 -0.029 0.000 1.939 145 M N 1.453 120.843 119.600 -0.350 0.000 2.274 145 M HA 0.215 4.695 4.480 -0.000 0.000 0.344 145 M C 0.874 176.861 176.300 -0.522 0.000 1.161 145 M CA -0.032 55.086 55.300 -0.303 0.000 1.126 145 M CB 0.184 32.660 32.600 -0.207 0.000 1.522 145 M HN 0.289 nan 8.290 nan 0.000 0.461 146 H N 0.377 119.427 119.070 -0.032 0.000 3.583 146 H HA 0.469 5.025 4.556 -0.001 0.000 0.251 146 H C -0.451 174.864 175.328 -0.022 0.000 1.060 146 H CA -0.130 55.903 56.048 -0.026 0.000 1.159 146 H CB 1.391 31.142 29.762 -0.018 0.000 1.496 146 H HN 0.560 nan 8.280 nan 0.000 0.540 147 I N 0.924 121.538 120.570 0.074 0.000 2.569 147 I HA 0.452 4.622 4.170 -0.000 0.000 0.296 147 I C -1.196 174.930 176.117 0.014 0.000 1.028 147 I CA -0.998 60.326 61.300 0.039 0.000 1.082 147 I CB 1.464 39.492 38.000 0.046 0.000 1.264 147 I HN -0.059 nan 8.210 nan 0.000 0.429 148 R N 7.737 128.240 120.500 0.004 0.000 2.514 148 R HA 0.571 4.910 4.340 -0.000 0.000 0.296 148 R C -2.097 174.201 176.300 -0.004 0.000 1.012 148 R CA -0.566 55.540 56.100 0.010 0.000 0.897 148 R CB 1.678 31.968 30.300 -0.017 0.000 1.184 148 R HN 0.681 nan 8.270 nan 0.000 0.440 149 L N 0.990 122.219 121.223 0.009 0.000 2.322 149 L HA 0.622 4.962 4.340 -0.000 0.000 0.269 149 L C 0.021 176.785 176.870 -0.176 0.000 1.012 149 L CA -0.779 53.987 54.840 -0.123 0.000 0.815 149 L CB 2.175 44.168 42.059 -0.111 0.000 1.295 149 L HN 0.522 nan 8.230 nan 0.000 0.438 150 S N 0.185 115.606 115.700 -0.465 0.000 2.535 150 S HA 0.699 5.169 4.470 -0.000 0.000 0.272 150 S C -1.347 172.899 174.600 -0.589 0.000 1.149 150 S CA -0.499 57.496 58.200 -0.342 0.000 0.888 150 S CB 0.876 64.014 63.200 -0.102 0.000 1.110 150 S HN 0.309 nan 8.310 nan 0.000 0.463 151 F N 2.670 122.646 119.950 0.043 0.000 2.557 151 F HA 0.618 5.145 4.527 -0.000 0.000 0.336 151 F C 0.584 176.353 175.800 -0.050 0.000 1.058 151 F CA -0.852 57.142 58.000 -0.010 0.000 0.988 151 F CB 1.226 40.178 39.000 -0.079 0.000 1.275 151 F HN 0.651 nan 8.300 nan 0.000 0.488 152 N N -0.467 118.304 118.700 0.118 0.000 2.402 152 N HA 0.492 5.232 4.740 -0.000 0.000 0.294 152 N C -2.702 172.798 175.510 -0.016 0.000 1.203 152 N CA -2.342 50.725 53.050 0.029 0.000 0.838 152 N CB 0.969 39.464 38.487 0.014 0.000 1.306 152 N HN 0.037 nan 8.380 nan 0.000 0.510 153 P HA -0.163 nan 4.420 nan 0.000 0.217 153 P C 0.823 178.080 177.300 -0.072 0.000 1.151 153 P CA 1.885 64.932 63.100 -0.087 0.000 0.849 153 P CB 0.104 31.760 31.700 -0.075 0.000 0.787 154 T N -0.747 113.785 114.554 -0.037 0.000 2.777 154 T HA -0.159 4.190 4.350 -0.000 0.000 0.266 154 T C 1.762 176.454 174.700 -0.014 0.000 1.040 154 T CA 1.274 63.363 62.100 -0.018 0.000 1.141 154 T CB -0.626 68.240 68.868 -0.004 0.000 0.868 154 T HN 0.330 nan 8.240 nan 0.000 0.444 155 Q N 0.433 120.226 119.800 -0.012 0.000 2.224 155 Q HA 0.096 4.436 4.340 -0.000 0.000 0.203 155 Q C 2.230 178.137 176.000 -0.155 0.000 0.970 155 Q CA 0.816 56.610 55.803 -0.016 0.000 0.865 155 Q CB -0.296 28.497 28.738 0.093 0.000 0.922 155 Q HN 0.459 nan 8.270 nan 0.000 0.445 156 L N 0.531 121.625 121.223 -0.214 0.000 2.217 156 L HA -0.085 4.255 4.340 -0.000 0.000 0.211 156 L C 1.801 178.723 176.870 0.087 0.000 1.107 156 L CA 0.589 55.283 54.840 -0.243 0.000 0.783 156 L CB 0.000 41.943 42.059 -0.194 0.000 0.919 156 L HN 0.142 nan 8.230 nan 0.000 0.442 157 E N -0.005 120.224 120.200 0.049 0.000 2.465 157 E HA 0.055 4.405 4.350 -0.000 0.000 0.191 157 E C -0.084 176.561 176.600 0.076 0.000 1.053 157 E CA 0.213 56.672 56.400 0.099 0.000 0.869 157 E CB 0.290 30.018 29.700 0.047 0.000 0.977 157 E HN 0.298 nan 8.360 nan 0.000 0.483 158 E N 0.843 121.081 120.200 0.063 0.000 2.214 158 E HA 0.151 4.500 4.350 -0.000 0.000 0.274 158 E C -0.342 176.283 176.600 0.043 0.000 0.977 158 E CA -0.466 55.963 56.400 0.049 0.000 0.827 158 E CB 0.867 30.588 29.700 0.035 0.000 1.130 158 E HN -0.134 nan 8.360 nan 0.000 0.394 159 Q N 1.312 121.125 119.800 0.022 0.000 2.289 159 Q HA 0.050 4.390 4.340 -0.000 0.000 0.273 159 Q C -0.103 175.855 176.000 -0.070 0.000 1.029 159 Q CA 0.251 56.047 55.803 -0.013 0.000 0.896 159 Q CB 0.541 29.285 28.738 0.011 0.000 1.182 159 Q HN 0.800 nan 8.270 nan 0.000 0.385 160 c N 3.093 121.520 118.600 -0.288 0.000 4.456 160 c HA -0.158 4.412 4.570 -0.000 0.000 0.288 160 c C 0.248 173.842 174.090 -0.826 0.000 1.374 160 c CA 0.246 56.198 56.329 -0.629 0.000 1.956 160 c CB -2.575 39.999 42.510 0.106 0.000 1.255 160 c HN 1.014 nan 8.230 nan 0.000 0.788 161 H N -2.711 115.930 119.070 -0.715 0.000 2.594 161 H HA -0.194 4.362 4.556 -0.000 0.000 0.316 161 H C 0.409 175.630 175.328 -0.177 0.000 1.107 161 H CA 1.442 57.206 56.048 -0.473 0.000 1.133 161 H CB -1.321 27.949 29.762 -0.819 0.000 1.459 161 H HN 0.688 nan 8.280 nan 0.000 0.411 162 I N 0.000 120.568 120.570 -0.004 0.000 2.984 162 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 162 I CA 0.000 61.319 61.300 0.031 0.000 1.566 162 I CB 0.000 38.035 38.000 0.058 0.000 1.214 162 I HN 0.000 nan 8.210 nan 0.000 0.494