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 1e6b_1_A DATA FIRST_RESID 8 DATA SEQUENCE KLKLYSYWRS SCAHRVRIAL ALKGLDYEYI PVNLLKGDQF DSDFKKINPM DATA SEQUENCE GTVPALVDGD VVINDSFAII MYLDEKYPEP PLLPRDLHKR AVNYQAMSIV DATA SEQUENCE LSGIQPXXXX XXXXXXXXXX XXXXXTAWVN NAITKGFTAL EKLLVNCAGK DATA SEQUENCE HATGDEIYLA DLFLAPQIHG AINRFQINME PYPTLAKCYE SYNELPAFQN DATA SEQUENCE ALPEKQPDAP SST 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.645 176.600 0.076 0.000 0.988 8 K CA 0.000 56.325 56.287 0.063 0.000 0.838 8 K CB 0.000 32.526 32.500 0.043 0.000 1.064 9 L N 1.768 123.050 121.223 0.098 0.000 2.483 9 L HA 0.388 4.728 4.340 -0.000 0.000 0.276 9 L C 0.681 177.614 176.870 0.105 0.000 1.213 9 L CA -0.061 54.841 54.840 0.103 0.000 0.843 9 L CB 0.878 43.002 42.059 0.108 0.000 1.107 9 L HN 0.587 nan 8.230 nan 0.000 0.487 10 K N 2.903 123.335 120.400 0.054 0.000 2.371 10 K HA 0.642 4.962 4.320 -0.000 0.000 0.251 10 K C -1.422 175.141 176.600 -0.060 0.000 0.934 10 K CA -0.813 55.475 56.287 0.001 0.000 0.798 10 K CB 2.581 35.032 32.500 -0.081 0.000 1.204 10 K HN 0.223 nan 8.250 nan 0.000 0.427 11 L N 2.973 124.142 121.223 -0.090 0.000 2.376 11 L HA 0.401 4.741 4.340 -0.000 0.000 0.275 11 L C -1.684 175.018 176.870 -0.280 0.000 0.987 11 L CA -0.420 54.310 54.840 -0.184 0.000 0.828 11 L CB 0.807 42.655 42.059 -0.352 0.000 1.249 11 L HN 0.488 nan 8.230 nan 0.000 0.409 12 Y N 3.691 123.941 120.300 -0.084 0.000 2.365 12 Y HA 0.573 5.123 4.550 -0.000 0.000 0.340 12 Y C 0.712 176.537 175.900 -0.125 0.000 1.016 12 Y CA 0.535 58.610 58.100 -0.041 0.000 1.196 12 Y CB 1.426 39.969 38.460 0.139 0.000 1.167 12 Y HN 0.686 nan 8.280 nan 0.000 0.509 13 S N 3.508 119.138 115.700 -0.118 0.000 2.588 13 S HA 0.594 5.064 4.470 -0.000 0.000 0.275 13 S C -2.190 172.477 174.600 0.112 0.000 1.130 13 S CA -0.588 57.529 58.200 -0.139 0.000 0.855 13 S CB 1.030 63.888 63.200 -0.571 0.000 1.116 13 S HN 0.438 nan 8.310 nan 0.000 0.472 14 Y N 4.044 124.367 120.300 0.039 0.000 2.391 14 Y HA 0.433 4.983 4.550 -0.000 0.000 0.341 14 Y C 0.976 176.954 175.900 0.131 0.000 0.965 14 Y CA -1.536 56.623 58.100 0.099 0.000 1.067 14 Y CB 0.910 39.357 38.460 -0.022 0.000 1.199 14 Y HN 0.892 nan 8.280 nan 0.000 0.450 15 W N 5.081 126.158 121.300 -0.373 0.000 2.342 15 W HA -0.148 4.512 4.660 -0.000 0.000 0.297 15 W C 0.597 176.879 176.519 -0.395 0.000 1.213 15 W CA 1.669 58.829 57.345 -0.308 0.000 1.251 15 W CB -0.488 28.807 29.460 -0.276 0.000 1.136 15 W HN 0.660 nan 8.180 nan 0.000 0.526 16 R N 1.314 120.785 120.500 -1.715 0.000 2.317 16 R HA 0.036 4.376 4.340 -0.000 0.000 0.208 16 R C 0.978 176.999 176.300 -0.465 0.000 0.914 16 R CA 0.256 55.612 56.100 -1.239 0.000 1.060 16 R CB -0.012 29.344 30.300 -1.573 0.000 1.015 16 R HN -0.017 nan 8.270 nan 0.000 0.498 17 S N 0.161 115.713 115.700 -0.246 0.000 2.481 17 S HA 0.004 4.473 4.470 -0.000 0.000 0.276 17 S C 1.350 175.963 174.600 0.022 0.000 1.247 17 S CA -0.167 58.040 58.200 0.011 0.000 1.053 17 S CB 1.308 64.579 63.200 0.117 0.000 0.925 17 S HN 0.386 nan 8.310 nan 0.000 0.491 18 S N 4.039 119.770 115.700 0.052 0.000 2.399 18 S HA -0.121 4.348 4.470 -0.000 0.000 0.231 18 S C 1.915 176.527 174.600 0.019 0.000 1.022 18 S CA 1.148 59.397 58.200 0.082 0.000 0.983 18 S CB -1.083 62.175 63.200 0.096 0.000 0.803 18 S HN 0.819 nan 8.310 nan 0.000 0.480 19 C N 2.025 121.333 119.300 0.014 0.000 2.446 19 C HA 0.249 4.708 4.460 -0.000 0.000 0.277 19 C C 3.327 178.297 174.990 -0.034 0.000 1.275 19 C CA 0.496 59.499 59.018 -0.025 0.000 1.727 19 C CB -1.715 26.039 27.740 0.023 0.000 2.010 19 C HN 0.772 nan 8.230 nan 0.000 0.486 20 A N -0.638 122.189 122.820 0.012 0.000 1.969 20 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 20 A C 1.931 179.534 177.584 0.031 0.000 1.169 20 A CA 1.736 53.778 52.037 0.008 0.000 0.635 20 A CB -1.121 17.899 19.000 0.033 0.000 0.810 20 A HN 0.842 nan 8.150 nan 0.000 0.445 21 H N -0.340 118.682 119.070 -0.081 0.000 2.319 21 H HA -0.152 4.404 4.556 -0.000 0.000 0.299 21 H C 2.399 177.627 175.328 -0.167 0.000 1.092 21 H CA 1.536 57.522 56.048 -0.103 0.000 1.302 21 H CB 0.029 29.729 29.762 -0.105 0.000 1.373 21 H HN 0.454 nan 8.280 nan 0.000 0.497 22 R N -0.050 120.351 120.500 -0.166 0.000 2.096 22 R HA -0.138 4.201 4.340 -0.000 0.000 0.240 22 R C 2.529 178.689 176.300 -0.233 0.000 1.139 22 R CA 1.638 57.532 56.100 -0.344 0.000 0.952 22 R CB -0.397 29.562 30.300 -0.569 0.000 0.854 22 R HN 0.192 nan 8.270 nan 0.000 0.436 23 V N 1.149 120.967 119.914 -0.160 0.000 2.343 23 V HA -0.238 3.882 4.120 -0.000 0.000 0.247 23 V C 2.288 178.294 176.094 -0.146 0.000 1.051 23 V CA 1.740 63.958 62.300 -0.136 0.000 1.036 23 V CB -0.524 31.227 31.823 -0.120 0.000 0.654 23 V HN 0.313 nan 8.190 nan 0.000 0.451 24 R N -0.303 120.141 120.500 -0.093 0.000 2.127 24 R HA -0.116 4.224 4.340 -0.000 0.000 0.238 24 R C 2.206 178.456 176.300 -0.083 0.000 1.134 24 R CA 1.586 57.660 56.100 -0.042 0.000 0.975 24 R CB -0.462 29.885 30.300 0.079 0.000 0.865 24 R HN 0.459 nan 8.270 nan 0.000 0.447 25 I N 0.575 121.043 120.570 -0.170 0.000 2.202 25 I HA -0.249 3.921 4.170 -0.000 0.000 0.242 25 I C 2.667 178.619 176.117 -0.274 0.000 1.091 25 I CA 1.221 62.311 61.300 -0.349 0.000 1.368 25 I CB -0.454 37.158 38.000 -0.646 0.000 1.058 25 I HN 0.167 nan 8.210 nan 0.000 0.410 26 A N 1.046 123.744 122.820 -0.204 0.000 1.883 26 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 26 A C 2.305 179.826 177.584 -0.105 0.000 1.186 26 A CA 1.553 53.512 52.037 -0.130 0.000 0.624 26 A CB -0.952 18.001 19.000 -0.078 0.000 0.822 26 A HN 0.370 nan 8.150 nan 0.000 0.444 27 L N -0.813 120.339 121.223 -0.118 0.000 2.042 27 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 27 L C 3.107 179.960 176.870 -0.029 0.000 1.076 27 L CA 1.201 55.983 54.840 -0.097 0.000 0.749 27 L CB -0.503 41.440 42.059 -0.193 0.000 0.893 27 L HN 0.447 nan 8.230 nan 0.000 0.432 28 A N -0.084 122.724 122.820 -0.020 0.000 1.902 28 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 28 A C 2.216 179.774 177.584 -0.044 0.000 1.181 28 A CA 1.403 53.431 52.037 -0.016 0.000 0.623 28 A CB -0.715 18.268 19.000 -0.028 0.000 0.818 28 A HN 0.365 nan 8.150 nan 0.000 0.443 29 L N -0.824 120.353 121.223 -0.077 0.000 2.201 29 L HA -0.115 4.225 4.340 -0.000 0.000 0.212 29 L C 2.022 178.872 176.870 -0.034 0.000 1.105 29 L CA 0.968 55.776 54.840 -0.053 0.000 0.775 29 L CB -0.237 41.784 42.059 -0.064 0.000 0.913 29 L HN 0.159 nan 8.230 nan 0.000 0.440 30 K N 0.201 120.573 120.400 -0.047 0.000 2.459 30 K HA 0.145 4.465 4.320 -0.000 0.000 0.193 30 K C 1.236 177.793 176.600 -0.071 0.000 1.030 30 K CA 0.777 57.033 56.287 -0.051 0.000 1.026 30 K CB 0.049 32.500 32.500 -0.082 0.000 0.809 30 K HN 0.321 nan 8.250 nan 0.000 0.504 31 G N 1.867 110.635 108.800 -0.054 0.000 2.198 31 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.257 31 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.257 31 G C -0.180 174.678 174.900 -0.070 0.000 1.042 31 G CA 0.018 45.091 45.100 -0.045 0.000 0.791 31 G HN 0.226 nan 8.290 nan 0.000 0.502 32 L N 0.913 122.085 121.223 -0.084 0.000 2.264 32 L HA 0.409 4.749 4.340 -0.000 0.000 0.289 32 L C -0.091 176.809 176.870 0.049 0.000 1.044 32 L CA -1.123 53.652 54.840 -0.109 0.000 0.807 32 L CB 0.968 42.877 42.059 -0.251 0.000 1.192 32 L HN 0.011 nan 8.230 nan 0.000 0.425 33 D N 2.623 123.037 120.400 0.023 0.000 2.339 33 D HA 0.403 5.043 4.640 -0.000 0.000 0.245 33 D C -0.727 175.666 176.300 0.154 0.000 1.115 33 D CA 0.457 54.479 54.000 0.036 0.000 0.917 33 D CB 1.197 41.984 40.800 -0.020 0.000 1.192 33 D HN 0.356 nan 8.370 nan 0.000 0.428 34 Y N -2.506 117.777 120.300 -0.027 0.000 2.677 34 Y HA 0.339 4.889 4.550 -0.000 0.000 0.334 34 Y C -0.926 174.973 175.900 -0.002 0.000 1.196 34 Y CA -1.335 56.753 58.100 -0.020 0.000 1.059 34 Y CB 0.814 39.258 38.460 -0.027 0.000 1.315 34 Y HN 0.222 nan 8.280 nan 0.000 0.455 35 E N 1.844 122.102 120.200 0.097 0.000 2.152 35 E HA 0.171 4.521 4.350 -0.000 0.000 0.285 35 E C -1.729 174.954 176.600 0.139 0.000 1.043 35 E CA -0.733 55.685 56.400 0.031 0.000 0.839 35 E CB 0.525 30.231 29.700 0.010 0.000 1.069 35 E HN 0.660 nan 8.360 nan 0.000 0.399 36 Y N 5.968 126.243 120.300 -0.040 0.000 2.436 36 Y HA 0.257 4.806 4.550 -0.000 0.000 0.343 36 Y C -0.603 175.287 175.900 -0.018 0.000 1.008 36 Y CA -0.365 57.767 58.100 0.054 0.000 1.241 36 Y CB 0.331 38.789 38.460 -0.004 0.000 1.153 36 Y HN 0.442 nan 8.280 nan 0.000 0.521 37 I N 9.992 130.483 120.570 -0.131 0.000 2.359 37 I HA 0.301 4.471 4.170 -0.000 0.000 0.284 37 I C -2.398 173.716 176.117 -0.006 0.000 1.018 37 I CA -2.291 58.950 61.300 -0.099 0.000 1.173 37 I CB 1.238 38.970 38.000 -0.445 0.000 1.326 37 I HN 0.488 nan 8.210 nan 0.000 0.462 38 P HA 0.107 nan 4.420 nan 0.000 0.271 38 P C -0.715 176.689 177.300 0.174 0.000 1.216 38 P CA -0.093 63.179 63.100 0.285 0.000 0.771 38 P CB 0.869 32.756 31.700 0.311 0.000 0.864 39 V N 3.413 123.420 119.914 0.156 0.000 2.398 39 V HA 0.220 4.340 4.120 -0.000 0.000 0.282 39 V C 0.137 176.195 176.094 -0.060 0.000 1.014 39 V CA -0.731 61.541 62.300 -0.046 0.000 0.838 39 V CB 1.136 32.829 31.823 -0.216 0.000 1.018 39 V HN 0.497 nan 8.190 nan 0.000 0.432 40 N N 4.348 123.004 118.700 -0.073 0.000 2.400 40 N HA 0.186 4.926 4.740 -0.000 0.000 0.267 40 N C 0.967 176.188 175.510 -0.481 0.000 1.208 40 N CA 0.126 53.079 53.050 -0.162 0.000 0.951 40 N CB 0.983 39.482 38.487 0.021 0.000 1.227 40 N HN 0.676 nan 8.380 nan 0.000 0.488 41 L N 3.332 123.943 121.223 -1.019 0.000 2.141 41 L HA -0.132 4.208 4.340 -0.000 0.000 0.209 41 L C 2.105 178.722 176.870 -0.421 0.000 1.094 41 L CA 0.743 55.161 54.840 -0.704 0.000 0.763 41 L CB -0.153 41.469 42.059 -0.728 0.000 0.908 41 L HN 0.513 nan 8.230 nan 0.000 0.437 42 L N -0.064 120.930 121.223 -0.381 0.000 2.017 42 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 42 L C 2.351 179.186 176.870 -0.059 0.000 1.073 42 L CA 1.448 56.220 54.840 -0.114 0.000 0.745 42 L CB -0.421 41.645 42.059 0.011 0.000 0.894 42 L HN 0.227 nan 8.230 nan 0.000 0.432 43 K N 0.107 120.470 120.400 -0.062 0.000 2.525 43 K HA 0.050 4.370 4.320 -0.000 0.000 0.192 43 K C 1.022 177.615 176.600 -0.012 0.000 1.029 43 K CA 0.592 56.867 56.287 -0.020 0.000 1.029 43 K CB 0.004 32.500 32.500 -0.007 0.000 0.814 43 K HN 0.450 nan 8.250 nan 0.000 0.503 44 G N 2.532 111.315 108.800 -0.029 0.000 2.198 44 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.257 44 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.257 44 G C 0.090 174.973 174.900 -0.027 0.000 1.042 44 G CA 0.385 45.524 45.100 0.065 0.000 0.791 44 G HN 0.288 nan 8.290 nan 0.000 0.502 45 D N 0.168 120.461 120.400 -0.179 0.000 2.312 45 D HA -0.061 4.579 4.640 -0.000 0.000 0.211 45 D C 2.547 178.557 176.300 -0.484 0.000 0.964 45 D CA 1.225 55.077 54.000 -0.246 0.000 0.877 45 D CB 0.012 40.660 40.800 -0.253 0.000 0.924 45 D HN 0.741 nan 8.370 nan 0.000 0.515 46 Q N 0.010 119.420 119.800 -0.651 0.000 2.488 46 Q HA -0.095 4.245 4.340 -0.000 0.000 0.211 46 Q C 0.760 176.436 176.000 -0.539 0.000 0.967 46 Q CA 0.675 55.975 55.803 -0.838 0.000 0.926 46 Q CB -0.487 27.788 28.738 -0.771 0.000 0.992 46 Q HN 0.280 nan 8.270 nan 0.000 0.506 47 F N 1.280 121.211 119.950 -0.032 0.000 2.664 47 F HA 0.251 4.778 4.527 -0.000 0.000 0.303 47 F C 0.289 176.117 175.800 0.048 0.000 1.092 47 F CA -1.340 56.679 58.000 0.033 0.000 1.305 47 F CB 0.094 39.093 39.000 -0.002 0.000 1.054 47 F HN -0.007 nan 8.300 nan 0.000 0.565 48 D N -0.389 120.098 120.400 0.146 0.000 2.455 48 D HA 0.002 4.642 4.640 -0.000 0.000 0.241 48 D C 1.358 177.757 176.300 0.164 0.000 1.138 48 D CA 0.491 54.568 54.000 0.129 0.000 0.877 48 D CB 1.263 42.105 40.800 0.071 0.000 1.187 48 D HN -0.082 nan 8.370 nan 0.000 0.451 49 S N 2.069 117.838 115.700 0.115 0.000 2.423 49 S HA -0.120 4.350 4.470 -0.000 0.000 0.231 49 S C 1.088 175.733 174.600 0.074 0.000 1.014 49 S CA 0.631 58.883 58.200 0.086 0.000 0.965 49 S CB -0.056 63.179 63.200 0.058 0.000 0.785 49 S HN 0.551 nan 8.310 nan 0.000 0.495 50 D N 0.345 120.800 120.400 0.092 0.000 2.149 50 D HA -0.017 4.623 4.640 -0.000 0.000 0.201 50 D C 1.534 177.884 176.300 0.084 0.000 0.972 50 D CA 0.592 54.639 54.000 0.078 0.000 0.835 50 D CB -0.297 40.554 40.800 0.086 0.000 0.966 50 D HN 0.425 nan 8.370 nan 0.000 0.476 51 F N 2.264 122.190 119.950 -0.040 0.000 2.171 51 F HA -0.144 4.382 4.527 -0.000 0.000 0.300 51 F C 1.924 177.630 175.800 -0.157 0.000 1.090 51 F CA 1.208 59.138 58.000 -0.115 0.000 1.293 51 F CB 0.085 39.007 39.000 -0.130 0.000 1.013 51 F HN -0.262 nan 8.300 nan 0.000 0.486 52 K N 0.732 121.049 120.400 -0.139 0.000 2.147 52 K HA -0.195 4.125 4.320 -0.000 0.000 0.205 52 K C 2.213 178.695 176.600 -0.196 0.000 1.049 52 K CA 0.941 57.109 56.287 -0.199 0.000 0.936 52 K CB -0.400 32.093 32.500 -0.011 0.000 0.722 52 K HN 0.304 nan 8.250 nan 0.000 0.446 53 K N 1.195 121.519 120.400 -0.127 0.000 2.057 53 K HA -0.056 4.264 4.320 -0.000 0.000 0.206 53 K C 2.014 178.530 176.600 -0.140 0.000 1.050 53 K CA 0.920 57.148 56.287 -0.098 0.000 0.935 53 K CB 0.011 32.486 32.500 -0.041 0.000 0.715 53 K HN 0.109 nan 8.250 nan 0.000 0.439 54 I N 0.446 120.897 120.570 -0.198 0.000 2.480 54 I HA -0.154 4.016 4.170 -0.000 0.000 0.251 54 I C 0.770 176.689 176.117 -0.330 0.000 1.124 54 I CA 0.557 61.735 61.300 -0.202 0.000 1.444 54 I CB -0.113 37.806 38.000 -0.134 0.000 1.098 54 I HN 0.072 nan 8.210 nan 0.000 0.428 55 N N 1.160 119.519 118.700 -0.568 0.000 2.918 55 N HA 0.179 4.919 4.740 -0.000 0.000 0.270 55 N C -1.862 173.360 175.510 -0.480 0.000 1.536 55 N CA -2.209 50.464 53.050 -0.630 0.000 0.877 55 N CB 0.699 38.461 38.487 -1.209 0.000 1.190 55 N HN -0.112 nan 8.380 nan 0.000 0.492 56 P HA -0.162 nan 4.420 nan 0.000 0.217 56 P C 1.458 178.671 177.300 -0.144 0.000 1.148 56 P CA 1.128 64.121 63.100 -0.178 0.000 0.828 56 P CB 0.217 31.845 31.700 -0.120 0.000 0.783 57 M N -1.881 117.628 119.600 -0.152 0.000 2.279 57 M HA 0.047 4.527 4.480 -0.000 0.000 0.264 57 M C 1.787 178.029 176.300 -0.096 0.000 1.062 57 M CA 1.703 56.943 55.300 -0.101 0.000 1.099 57 M CB -1.903 30.645 32.600 -0.086 0.000 1.394 57 M HN 0.206 nan 8.290 nan 0.000 0.426 58 G N 1.040 109.732 108.800 -0.180 0.000 2.184 58 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.264 58 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.264 58 G C 0.408 175.310 174.900 0.003 0.000 0.975 58 G CA 0.794 45.835 45.100 -0.098 0.000 0.642 58 G HN 0.603 nan 8.290 nan 0.000 0.536 59 T N -2.272 112.263 114.554 -0.032 0.000 2.943 59 T HA 0.749 5.099 4.350 -0.000 0.000 0.284 59 T C -0.293 174.438 174.700 0.052 0.000 1.015 59 T CA -0.532 61.572 62.100 0.007 0.000 1.042 59 T CB 3.011 71.878 68.868 -0.000 0.000 1.055 59 T HN 0.776 nan 8.240 nan 0.000 0.500 60 V N 3.338 123.280 119.914 0.046 0.000 2.540 60 V HA 0.524 4.644 4.120 -0.000 0.000 0.302 60 V C -2.035 174.086 176.094 0.045 0.000 1.035 60 V CA -1.780 60.562 62.300 0.070 0.000 0.873 60 V CB 1.721 33.572 31.823 0.046 0.000 0.992 60 V HN 0.922 nan 8.190 nan 0.000 0.428 61 P HA 0.601 nan 4.420 nan 0.000 0.276 61 P C -1.090 176.237 177.300 0.044 0.000 1.244 61 P CA -0.415 62.711 63.100 0.043 0.000 0.801 61 P CB 1.725 33.423 31.700 -0.003 0.000 1.006 62 A N 1.943 124.814 122.820 0.086 0.000 2.408 62 A HA 0.539 4.859 4.320 -0.000 0.000 0.295 62 A C -1.408 176.235 177.584 0.097 0.000 1.040 62 A CA -0.637 51.438 52.037 0.064 0.000 0.707 62 A CB 0.999 20.002 19.000 0.004 0.000 1.235 62 A HN 0.501 nan 8.150 nan 0.000 0.418 63 L N 3.406 124.630 121.223 0.002 0.000 2.296 63 L HA 0.690 5.030 4.340 -0.000 0.000 0.286 63 L C -0.909 175.953 176.870 -0.013 0.000 1.023 63 L CA -0.246 54.580 54.840 -0.022 0.000 0.812 63 L CB 1.689 43.705 42.059 -0.072 0.000 1.223 63 L HN 0.437 nan 8.230 nan 0.000 0.421 64 V N 4.171 124.106 119.914 0.035 0.000 2.370 64 V HA 0.371 4.491 4.120 -0.000 0.000 0.283 64 V C -0.641 175.476 176.094 0.038 0.000 1.023 64 V CA -0.493 61.829 62.300 0.037 0.000 0.857 64 V CB 1.328 33.210 31.823 0.097 0.000 0.985 64 V HN 0.726 nan 8.190 nan 0.000 0.443 65 D N 3.953 124.371 120.400 0.030 0.000 2.434 65 D HA 0.527 5.167 4.640 -0.000 0.000 0.275 65 D C 0.766 177.109 176.300 0.072 0.000 1.172 65 D CA 0.873 54.927 54.000 0.091 0.000 0.916 65 D CB 0.738 41.643 40.800 0.175 0.000 1.041 65 D HN 0.774 nan 8.370 nan 0.000 0.501 66 G N 4.064 112.900 108.800 0.060 0.000 2.557 66 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.292 66 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.292 66 G C 0.870 175.787 174.900 0.028 0.000 1.162 66 G CA 0.504 45.631 45.100 0.045 0.000 0.964 66 G HN 0.537 nan 8.290 nan 0.000 0.541 67 D N 0.754 121.166 120.400 0.019 0.000 2.317 67 D HA 0.086 4.726 4.640 -0.000 0.000 0.211 67 D C 1.236 177.528 176.300 -0.015 0.000 0.966 67 D CA 1.119 55.121 54.000 0.003 0.000 0.876 67 D CB -0.136 40.667 40.800 0.004 0.000 0.927 67 D HN 0.511 nan 8.370 nan 0.000 0.519 68 V N 1.667 121.571 119.914 -0.017 0.000 2.432 68 V HA 0.213 4.333 4.120 -0.000 0.000 0.275 68 V C 0.167 176.203 176.094 -0.097 0.000 1.043 68 V CA -0.700 61.562 62.300 -0.064 0.000 0.925 68 V CB 1.778 33.557 31.823 -0.072 0.000 0.985 68 V HN -0.053 nan 8.190 nan 0.000 0.466 69 V N 6.432 126.276 119.914 -0.117 0.000 2.409 69 V HA 0.498 4.618 4.120 -0.000 0.000 0.291 69 V C -0.281 175.712 176.094 -0.168 0.000 1.020 69 V CA -0.488 61.739 62.300 -0.121 0.000 0.848 69 V CB 1.680 33.437 31.823 -0.110 0.000 0.990 69 V HN 0.589 nan 8.190 nan 0.000 0.430 70 I N 4.440 124.894 120.570 -0.194 0.000 2.406 70 I HA 0.516 4.686 4.170 -0.000 0.000 0.290 70 I C -0.184 175.861 176.117 -0.120 0.000 0.999 70 I CA -0.529 60.648 61.300 -0.206 0.000 1.124 70 I CB 1.686 39.486 38.000 -0.333 0.000 1.289 70 I HN 0.590 nan 8.210 nan 0.000 0.441 71 N N 3.466 122.113 118.700 -0.087 0.000 2.525 71 N HA 0.524 5.264 4.740 -0.000 0.000 0.288 71 N C -1.253 174.250 175.510 -0.011 0.000 1.242 71 N CA -0.587 52.435 53.050 -0.047 0.000 0.905 71 N CB 0.859 39.319 38.487 -0.045 0.000 1.258 71 N HN 0.630 nan 8.380 nan 0.000 0.551 72 D N -1.515 118.899 120.400 0.023 0.000 8.877 72 D HA -0.156 4.484 4.640 -0.000 0.000 0.270 72 D C 0.428 176.786 176.300 0.096 0.000 2.474 72 D CA 0.654 54.700 54.000 0.076 0.000 2.317 72 D CB -0.218 40.644 40.800 0.103 0.000 0.943 72 D HN 0.479 nan 8.370 nan 0.000 0.652 73 S N 3.114 118.893 115.700 0.130 0.000 2.370 73 S HA -0.261 4.209 4.470 -0.000 0.000 0.226 73 S C 1.864 176.619 174.600 0.259 0.000 1.033 73 S CA 1.358 59.634 58.200 0.127 0.000 1.011 73 S CB -0.444 62.792 63.200 0.061 0.000 0.852 73 S HN 0.577 nan 8.310 nan 0.000 0.457 74 F N 2.997 123.113 119.950 0.277 0.000 2.128 74 F HA 0.263 4.790 4.527 -0.000 0.000 0.295 74 F C 2.530 178.437 175.800 0.178 0.000 1.100 74 F CA 0.677 58.866 58.000 0.316 0.000 1.260 74 F CB -0.992 38.137 39.000 0.215 0.000 1.009 74 F HN 0.279 nan 8.300 nan 0.000 0.476 75 A N 0.783 123.574 122.820 -0.048 0.000 1.933 75 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 75 A C 2.311 179.831 177.584 -0.107 0.000 1.175 75 A CA 1.879 53.820 52.037 -0.161 0.000 0.628 75 A CB -1.236 17.752 19.000 -0.020 0.000 0.814 75 A HN 0.498 nan 8.150 nan 0.000 0.444 76 I N -0.412 120.135 120.570 -0.038 0.000 2.226 76 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 76 I C 2.275 178.413 176.117 0.035 0.000 1.100 76 I CA 1.338 62.634 61.300 -0.007 0.000 1.374 76 I CB -0.301 37.688 38.000 -0.018 0.000 1.057 76 I HN 0.300 nan 8.210 nan 0.000 0.413 77 I N -0.152 120.415 120.570 -0.005 0.000 2.226 77 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 77 I C 2.513 178.614 176.117 -0.027 0.000 1.100 77 I CA 1.108 62.416 61.300 0.014 0.000 1.374 77 I CB -0.221 37.837 38.000 0.096 0.000 1.057 77 I HN 0.227 nan 8.210 nan 0.000 0.413 78 M N -0.581 118.910 119.600 -0.181 0.000 2.175 78 M HA -0.222 4.258 4.480 -0.000 0.000 0.264 78 M C 2.436 178.717 176.300 -0.031 0.000 1.063 78 M CA 1.813 57.008 55.300 -0.174 0.000 1.119 78 M CB -1.290 31.072 32.600 -0.398 0.000 1.377 78 M HN 0.255 nan 8.290 nan 0.000 0.415 79 Y N 1.372 121.601 120.300 -0.119 0.000 2.145 79 Y HA -0.197 4.353 4.550 -0.000 0.000 0.286 79 Y C 2.126 178.014 175.900 -0.019 0.000 1.145 79 Y CA 1.690 59.750 58.100 -0.067 0.000 1.148 79 Y CB -0.391 38.035 38.460 -0.056 0.000 0.981 79 Y HN 0.091 nan 8.280 nan 0.000 0.507 80 L N -0.129 121.182 121.223 0.145 0.000 2.046 80 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 80 L C 2.166 179.082 176.870 0.077 0.000 1.077 80 L CA 1.806 56.732 54.840 0.143 0.000 0.747 80 L CB -0.662 41.492 42.059 0.158 0.000 0.896 80 L HN 0.210 nan 8.230 nan 0.000 0.432 81 D N 0.009 120.428 120.400 0.033 0.000 2.144 81 D HA -0.173 4.467 4.640 -0.000 0.000 0.200 81 D C 2.075 178.361 176.300 -0.023 0.000 0.978 81 D CA 1.120 55.138 54.000 0.030 0.000 0.833 81 D CB 0.186 41.008 40.800 0.038 0.000 0.961 81 D HN 0.314 nan 8.370 nan 0.000 0.470 82 E N -0.389 119.759 120.200 -0.087 0.000 2.158 82 E HA -0.090 4.260 4.350 -0.000 0.000 0.191 82 E C 1.832 178.287 176.600 -0.242 0.000 0.982 82 E CA 0.482 56.802 56.400 -0.133 0.000 0.823 82 E CB 0.141 29.764 29.700 -0.128 0.000 0.766 82 E HN 0.164 nan 8.360 nan 0.000 0.468 83 K N 0.091 120.245 120.400 -0.410 0.000 2.137 83 K HA -0.028 4.292 4.320 -0.000 0.000 0.202 83 K C -0.219 175.999 176.600 -0.637 0.000 1.052 83 K CA 0.709 56.604 56.287 -0.653 0.000 0.961 83 K CB 0.374 32.231 32.500 -1.071 0.000 0.741 83 K HN 0.015 nan 8.250 nan 0.000 0.452 84 Y N 0.159 120.382 120.300 -0.128 0.000 2.787 84 Y HA 0.300 4.850 4.550 -0.000 0.000 0.352 84 Y C -2.214 173.659 175.900 -0.046 0.000 1.027 84 Y CA -2.588 55.470 58.100 -0.070 0.000 1.219 84 Y CB 1.536 39.963 38.460 -0.055 0.000 1.110 84 Y HN 0.095 nan 8.280 nan 0.000 0.614 85 P HA -0.114 nan 4.420 nan 0.000 0.222 85 P C -0.165 177.173 177.300 0.063 0.000 1.147 85 P CA 1.257 64.383 63.100 0.044 0.000 0.790 85 P CB 0.520 32.229 31.700 0.016 0.000 0.780 86 E N 0.767 121.010 120.200 0.071 0.000 2.283 86 E HA 0.258 4.608 4.350 -0.000 0.000 0.267 86 E C -2.100 174.532 176.600 0.053 0.000 1.045 86 E CA -2.581 53.854 56.400 0.059 0.000 0.884 86 E CB -0.294 29.435 29.700 0.049 0.000 1.106 86 E HN 0.097 nan 8.360 nan 0.000 0.408 87 P HA -0.028 nan 4.420 nan 0.000 0.264 87 P C -2.506 174.839 177.300 0.075 0.000 1.173 87 P CA -0.695 62.436 63.100 0.051 0.000 0.761 87 P CB -0.494 31.226 31.700 0.033 0.000 0.794 88 P HA 0.099 nan 4.420 nan 0.000 0.271 88 P C 0.528 177.949 177.300 0.202 0.000 1.216 88 P CA 0.073 63.254 63.100 0.134 0.000 0.771 88 P CB 0.678 32.462 31.700 0.140 0.000 0.864 89 L N 2.142 123.470 121.223 0.176 0.000 2.592 89 L HA 0.209 4.549 4.340 -0.000 0.000 0.227 89 L C 0.742 177.773 176.870 0.269 0.000 1.127 89 L CA 0.359 55.340 54.840 0.235 0.000 0.884 89 L CB -0.272 41.879 42.059 0.153 0.000 1.065 89 L HN 0.307 nan 8.230 nan 0.000 0.457 90 L N 0.193 121.493 121.223 0.128 0.000 2.401 90 L HA 0.506 4.846 4.340 -0.000 0.000 0.266 90 L C -2.279 174.371 176.870 -0.367 0.000 0.991 90 L CA -1.832 52.915 54.840 -0.156 0.000 0.818 90 L CB 2.613 44.581 42.059 -0.152 0.000 1.321 90 L HN -0.234 nan 8.230 nan 0.000 0.413 91 P HA 0.234 nan 4.420 nan 0.000 0.275 91 P C -0.133 177.009 177.300 -0.262 0.000 1.266 91 P CA -0.437 62.269 63.100 -0.657 0.000 0.793 91 P CB 1.048 32.230 31.700 -0.863 0.000 1.074 92 R N -0.558 119.860 120.500 -0.136 0.000 2.093 92 R HA -0.025 4.315 4.340 -0.000 0.000 0.224 92 R C 0.422 176.689 176.300 -0.056 0.000 1.101 92 R CA 0.746 56.809 56.100 -0.063 0.000 0.979 92 R CB -0.578 29.712 30.300 -0.017 0.000 0.877 92 R HN 0.609 nan 8.270 nan 0.000 0.441 93 D N 0.836 121.196 120.400 -0.067 0.000 2.401 93 D HA -0.026 4.614 4.640 -0.000 0.000 0.254 93 D C 1.287 177.572 176.300 -0.024 0.000 1.192 93 D CA -0.016 53.965 54.000 -0.032 0.000 0.885 93 D CB 0.752 41.533 40.800 -0.032 0.000 1.147 93 D HN -0.043 nan 8.370 nan 0.000 0.478 94 L N 2.953 124.189 121.223 0.021 0.000 2.079 94 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 94 L C 2.199 179.127 176.870 0.097 0.000 1.081 94 L CA 1.122 55.990 54.840 0.048 0.000 0.752 94 L CB -0.595 41.497 42.059 0.056 0.000 0.896 94 L HN 0.723 nan 8.230 nan 0.000 0.433 95 H N 0.826 119.886 119.070 -0.017 0.000 2.321 95 H HA -0.163 4.393 4.556 -0.000 0.000 0.300 95 H C 2.239 177.545 175.328 -0.037 0.000 1.087 95 H CA 1.465 57.505 56.048 -0.014 0.000 1.319 95 H CB 0.292 30.049 29.762 -0.008 0.000 1.379 95 H HN 0.235 nan 8.280 nan 0.000 0.501 96 K N 0.276 120.601 120.400 -0.126 0.000 2.147 96 K HA -0.130 4.190 4.320 -0.000 0.000 0.205 96 K C 2.456 178.924 176.600 -0.219 0.000 1.049 96 K CA 1.110 57.264 56.287 -0.221 0.000 0.936 96 K CB 0.023 32.405 32.500 -0.196 0.000 0.722 96 K HN 0.330 nan 8.250 nan 0.000 0.446 97 R N 0.449 120.828 120.500 -0.201 0.000 2.081 97 R HA -0.101 4.238 4.340 -0.000 0.000 0.235 97 R C 2.417 178.551 176.300 -0.277 0.000 1.131 97 R CA 1.337 57.248 56.100 -0.316 0.000 0.960 97 R CB -0.395 29.779 30.300 -0.210 0.000 0.856 97 R HN 0.181 nan 8.270 nan 0.000 0.436 98 A N 0.722 123.545 122.820 0.004 0.000 1.902 98 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 98 A C 2.358 179.979 177.584 0.061 0.000 1.181 98 A CA 1.430 53.559 52.037 0.153 0.000 0.623 98 A CB -0.560 18.562 19.000 0.204 0.000 0.818 98 A HN 0.123 nan 8.150 nan 0.000 0.443 99 V N 1.082 120.980 119.914 -0.027 0.000 2.392 99 V HA -0.288 3.832 4.120 -0.000 0.000 0.249 99 V C 2.324 178.381 176.094 -0.061 0.000 1.059 99 V CA 2.091 64.361 62.300 -0.050 0.000 1.051 99 V CB -0.950 30.797 31.823 -0.127 0.000 0.658 99 V HN 0.585 nan 8.190 nan 0.000 0.455 100 N N -0.575 118.040 118.700 -0.142 0.000 2.120 100 N HA -0.187 4.553 4.740 -0.000 0.000 0.188 100 N C 1.863 177.295 175.510 -0.130 0.000 1.024 100 N CA 1.725 54.685 53.050 -0.150 0.000 0.852 100 N CB -0.260 38.072 38.487 -0.258 0.000 1.003 100 N HN 0.499 nan 8.380 nan 0.000 0.424 101 Y N 1.879 122.139 120.300 -0.067 0.000 2.293 101 Y HA -0.072 4.478 4.550 -0.000 0.000 0.291 101 Y C 2.531 178.324 175.900 -0.178 0.000 1.137 101 Y CA 0.781 58.795 58.100 -0.142 0.000 1.202 101 Y CB -0.528 37.872 38.460 -0.100 0.000 0.990 101 Y HN 0.140 nan 8.280 nan 0.000 0.537 102 Q N -0.625 119.204 119.800 0.048 0.000 2.079 102 Q HA -0.119 4.221 4.340 -0.000 0.000 0.200 102 Q C 2.581 178.559 176.000 -0.036 0.000 0.974 102 Q CA 1.234 57.036 55.803 -0.002 0.000 0.840 102 Q CB -0.314 28.436 28.738 0.021 0.000 0.898 102 Q HN 0.487 nan 8.270 nan 0.000 0.430 103 A N 1.165 123.965 122.820 -0.032 0.000 1.902 103 A HA -0.199 4.120 4.320 -0.000 0.000 0.217 103 A C 2.051 179.592 177.584 -0.072 0.000 1.181 103 A CA 1.333 53.357 52.037 -0.021 0.000 0.623 103 A CB -0.582 18.425 19.000 0.012 0.000 0.818 103 A HN 0.349 nan 8.150 nan 0.000 0.443 104 M N 1.209 120.685 119.600 -0.207 0.000 2.080 104 M HA -0.169 4.311 4.480 -0.000 0.000 0.260 104 M C 2.368 178.420 176.300 -0.412 0.000 1.068 104 M CA 2.808 57.773 55.300 -0.559 0.000 1.109 104 M CB -0.968 31.154 32.600 -0.797 0.000 1.342 104 M HN 0.580 nan 8.290 nan 0.000 0.405 105 S N 0.131 115.660 115.700 -0.285 0.000 2.383 105 S HA -0.110 4.360 4.470 -0.000 0.000 0.227 105 S C 2.008 176.555 174.600 -0.089 0.000 1.026 105 S CA 1.291 59.370 58.200 -0.202 0.000 0.981 105 S CB -1.006 62.089 63.200 -0.175 0.000 0.818 105 S HN 0.606 nan 8.310 nan 0.000 0.472 106 I N 1.290 121.832 120.570 -0.048 0.000 2.226 106 I HA -0.134 4.036 4.170 -0.000 0.000 0.245 106 I C 2.504 178.647 176.117 0.045 0.000 1.100 106 I CA 1.114 62.417 61.300 0.005 0.000 1.374 106 I CB -0.411 37.603 38.000 0.024 0.000 1.057 106 I HN 0.227 nan 8.210 nan 0.000 0.413 107 V N 0.479 120.436 119.914 0.073 0.000 2.270 107 V HA -0.260 3.860 4.120 -0.000 0.000 0.245 107 V C 2.350 178.539 176.094 0.158 0.000 1.043 107 V CA 1.630 64.027 62.300 0.162 0.000 1.014 107 V CB -0.548 31.452 31.823 0.294 0.000 0.645 107 V HN 0.343 nan 8.190 nan 0.000 0.447 108 L N 1.076 122.379 121.223 0.134 0.000 2.012 108 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 108 L C 2.293 179.207 176.870 0.073 0.000 1.073 108 L CA 2.793 57.715 54.840 0.137 0.000 0.748 108 L CB -0.437 41.642 42.059 0.034 0.000 0.891 108 L HN 0.523 nan 8.230 nan 0.000 0.431 109 S N -2.971 112.743 115.700 0.024 0.000 2.604 109 S HA 0.297 4.767 4.470 -0.000 0.000 0.235 109 S C 1.664 176.272 174.600 0.013 0.000 1.043 109 S CA 0.022 58.230 58.200 0.013 0.000 0.997 109 S CB -0.089 63.101 63.200 -0.016 0.000 0.956 109 S HN 0.376 nan 8.310 nan 0.000 0.535 110 G N 2.588 111.398 108.800 0.017 0.000 2.518 110 G HA2 0.198 4.158 3.960 -0.000 0.000 0.213 110 G HA3 0.198 4.158 3.960 -0.000 0.000 0.213 110 G C 1.254 176.165 174.900 0.019 0.000 1.226 110 G CA 0.753 45.862 45.100 0.016 0.000 0.822 110 G HN 0.450 nan 8.290 nan 0.000 0.546 111 I N 0.276 120.866 120.570 0.034 0.000 2.364 111 I HA 0.052 4.222 4.170 -0.000 0.000 0.241 111 I C 3.512 179.644 176.117 0.026 0.000 1.082 111 I CA 1.133 62.443 61.300 0.017 0.000 1.401 111 I CB -1.007 37.014 38.000 0.035 0.000 1.126 111 I HN 0.316 nan 8.210 nan 0.000 0.429 112 Q N 1.530 121.368 119.800 0.063 0.000 2.045 112 Q HA -0.201 4.139 4.340 -0.000 0.000 0.215 112 Q C -0.486 175.549 176.000 0.059 0.000 1.026 112 Q CA 1.963 57.811 55.803 0.075 0.000 0.885 112 Q CB -3.311 25.487 28.738 0.099 0.000 0.984 112 Q HN 0.495 nan 8.270 nan 0.000 0.414 134 A N 1.212 124.101 122.820 0.115 0.000 2.515 134 A HA 0.711 5.031 4.320 -0.000 0.000 0.298 134 A C -1.276 176.439 177.584 0.218 0.000 1.059 134 A CA -0.855 51.272 52.037 0.150 0.000 0.698 134 A CB 1.471 20.532 19.000 0.102 0.000 1.289 134 A HN 0.966 nan 8.150 nan 0.000 0.404 135 W N 3.368 124.706 121.300 0.063 0.000 2.316 135 W HA 0.523 5.183 4.660 0.000 0.000 0.311 135 W C -1.602 174.967 176.519 0.082 0.000 1.217 135 W CA -0.148 57.245 57.345 0.080 0.000 1.199 135 W CB 1.362 30.898 29.460 0.126 0.000 1.202 135 W HN 0.465 nan 8.180 nan 0.000 0.528 136 V N 6.967 126.514 119.914 -0.613 0.000 2.370 136 V HA 0.061 4.181 4.120 -0.000 0.000 0.283 136 V C 0.230 175.944 176.094 -0.634 0.000 1.023 136 V CA -0.741 61.299 62.300 -0.433 0.000 0.857 136 V CB 1.248 32.880 31.823 -0.319 0.000 0.985 136 V HN 0.471 nan 8.190 nan 0.000 0.443 137 N N 4.150 122.645 118.700 -0.341 0.000 2.678 137 N HA 0.253 4.993 4.740 -0.000 0.000 0.231 137 N C 0.427 175.763 175.510 -0.290 0.000 1.038 137 N CA -0.009 52.833 53.050 -0.347 0.000 0.932 137 N CB 0.595 38.776 38.487 -0.510 0.000 1.176 137 N HN 0.670 nan 8.380 nan 0.000 0.511 138 N N 1.297 119.844 118.700 -0.255 0.000 2.353 138 N HA 0.060 4.800 4.740 -0.000 0.000 0.185 138 N C 1.538 176.951 175.510 -0.162 0.000 1.098 138 N CA 0.142 53.084 53.050 -0.180 0.000 0.872 138 N CB 0.426 38.824 38.487 -0.149 0.000 0.970 138 N HN 0.523 nan 8.380 nan 0.000 0.467 139 A N 1.169 123.884 122.820 -0.175 0.000 1.908 139 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 139 A C 2.042 179.499 177.584 -0.213 0.000 1.181 139 A CA 1.056 53.003 52.037 -0.150 0.000 0.627 139 A CB -0.572 18.352 19.000 -0.126 0.000 0.818 139 A HN 0.217 nan 8.150 nan 0.000 0.445 140 I N -0.510 119.854 120.570 -0.342 0.000 2.226 140 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 140 I C 2.635 178.472 176.117 -0.466 0.000 1.100 140 I CA 1.769 62.743 61.300 -0.543 0.000 1.374 140 I CB -0.620 36.949 38.000 -0.718 0.000 1.057 140 I HN 0.290 nan 8.210 nan 0.000 0.413 141 T N 0.592 114.997 114.554 -0.247 0.000 2.624 141 T HA -0.318 4.032 4.350 -0.000 0.000 0.268 141 T C 1.926 176.633 174.700 0.011 0.000 1.041 141 T CA 1.952 64.035 62.100 -0.028 0.000 1.159 141 T CB -0.288 68.579 68.868 -0.002 0.000 0.863 141 T HN 0.331 nan 8.240 nan 0.000 0.434 142 K N 0.456 120.834 120.400 -0.037 0.000 2.009 142 K HA -0.118 4.202 4.320 -0.000 0.000 0.210 142 K C 2.567 179.176 176.600 0.014 0.000 1.049 142 K CA 1.718 58.003 56.287 -0.004 0.000 0.929 142 K CB -0.678 31.806 32.500 -0.027 0.000 0.714 142 K HN 0.376 nan 8.250 nan 0.000 0.440 143 G N 0.208 108.998 108.800 -0.017 0.000 2.402 143 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.216 143 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.216 143 G C 1.251 176.240 174.900 0.149 0.000 1.162 143 G CA 0.333 45.462 45.100 0.049 0.000 0.777 143 G HN 0.232 nan 8.290 nan 0.000 0.539 144 F N 1.850 121.670 119.950 -0.217 0.000 2.216 144 F HA -0.007 4.520 4.527 -0.000 0.000 0.300 144 F C 2.977 178.618 175.800 -0.264 0.000 1.085 144 F CA 1.149 58.885 58.000 -0.439 0.000 1.326 144 F CB -1.127 37.240 39.000 -1.056 0.000 1.027 144 F HN 0.065 nan 8.300 nan 0.000 0.497 145 T N 0.049 114.697 114.554 0.155 0.000 2.746 145 T HA -0.156 4.194 4.350 -0.000 0.000 0.267 145 T C 2.315 177.092 174.700 0.130 0.000 1.039 145 T CA 1.435 63.675 62.100 0.233 0.000 1.142 145 T CB -0.584 68.404 68.868 0.200 0.000 0.866 145 T HN 0.247 nan 8.240 nan 0.000 0.444 146 A N 1.145 124.018 122.820 0.087 0.000 1.873 146 A HA 0.039 4.359 4.320 -0.000 0.000 0.215 146 A C 2.307 179.920 177.584 0.049 0.000 1.186 146 A CA 1.150 53.223 52.037 0.060 0.000 0.616 146 A CB -0.867 18.161 19.000 0.047 0.000 0.823 146 A HN 0.462 nan 8.150 nan 0.000 0.442 147 L N -0.823 120.423 121.223 0.039 0.000 2.079 147 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 147 L C 2.650 179.524 176.870 0.007 0.000 1.081 147 L CA 1.810 56.653 54.840 0.006 0.000 0.752 147 L CB -0.439 41.591 42.059 -0.048 0.000 0.896 147 L HN 0.517 nan 8.230 nan 0.000 0.433 148 E N 0.716 120.934 120.200 0.031 0.000 2.051 148 E HA -0.268 4.082 4.350 -0.000 0.000 0.192 148 E C 2.134 178.772 176.600 0.063 0.000 0.991 148 E CA 1.520 57.963 56.400 0.072 0.000 0.799 148 E CB -0.033 29.780 29.700 0.189 0.000 0.748 148 E HN 0.197 nan 8.360 nan 0.000 0.449 149 K N -0.402 120.039 120.400 0.068 0.000 2.044 149 K HA -0.192 4.128 4.320 -0.000 0.000 0.210 149 K C 2.164 178.788 176.600 0.040 0.000 1.049 149 K CA 1.539 57.857 56.287 0.053 0.000 0.927 149 K CB -0.318 32.213 32.500 0.052 0.000 0.713 149 K HN 0.227 nan 8.250 nan 0.000 0.443 150 L N 0.816 122.060 121.223 0.035 0.000 2.056 150 L HA -0.086 4.254 4.340 -0.000 0.000 0.207 150 L C 1.734 178.615 176.870 0.017 0.000 1.078 150 L CA 1.579 56.435 54.840 0.027 0.000 0.749 150 L CB -0.067 42.006 42.059 0.023 0.000 0.901 150 L HN 0.193 nan 8.230 nan 0.000 0.433 151 L N -1.866 119.367 121.223 0.016 0.000 2.529 151 L HA 0.044 4.384 4.340 -0.000 0.000 0.223 151 L C 2.285 179.161 176.870 0.011 0.000 1.113 151 L CA 0.049 54.896 54.840 0.011 0.000 0.861 151 L CB -0.062 42.006 42.059 0.015 0.000 1.012 151 L HN 0.121 nan 8.230 nan 0.000 0.461 152 V N 0.761 120.686 119.914 0.017 0.000 2.720 152 V HA -0.196 3.924 4.120 -0.000 0.000 0.256 152 V C 1.572 177.672 176.094 0.010 0.000 1.082 152 V CA 1.694 64.004 62.300 0.016 0.000 1.101 152 V CB -0.308 31.530 31.823 0.025 0.000 0.693 152 V HN 0.553 nan 8.190 nan 0.000 0.479 153 N N -0.669 118.036 118.700 0.009 0.000 2.268 153 N HA 0.116 4.856 4.740 -0.000 0.000 0.204 153 N C -0.114 175.393 175.510 -0.005 0.000 1.124 153 N CA 0.242 53.297 53.050 0.007 0.000 0.838 153 N CB -0.068 38.430 38.487 0.019 0.000 0.994 153 N HN 0.409 nan 8.380 nan 0.000 0.489 154 C N 2.085 121.379 119.300 -0.010 0.000 2.200 154 C HA 0.598 5.058 4.460 -0.000 0.000 0.328 154 C C 1.095 176.081 174.990 -0.006 0.000 1.148 154 C CA -1.488 57.520 59.018 -0.016 0.000 1.624 154 C CB -0.909 26.823 27.740 -0.014 0.000 2.167 154 C HN 0.319 nan 8.230 nan 0.000 0.484 155 A N 3.419 126.235 122.820 -0.006 0.000 2.462 155 A HA 0.705 5.025 4.320 -0.000 0.000 0.243 155 A C 0.665 178.242 177.584 -0.011 0.000 1.076 155 A CA 0.769 52.800 52.037 -0.009 0.000 0.773 155 A CB -0.105 18.891 19.000 -0.007 0.000 1.010 155 A HN 1.718 nan 8.150 nan 0.000 0.493 156 G N 0.806 109.585 108.800 -0.034 0.000 2.347 156 G HA2 0.135 4.095 3.960 -0.000 0.000 0.321 156 G HA3 0.135 4.095 3.960 -0.000 0.000 0.321 156 G C 0.115 174.936 174.900 -0.131 0.000 1.412 156 G CA -0.169 44.896 45.100 -0.059 0.000 0.990 156 G HN 0.605 nan 8.290 nan 0.000 0.637 157 K N -0.652 119.595 120.400 -0.255 0.000 2.148 157 K HA 0.024 4.344 4.320 -0.000 0.000 0.204 157 K C 0.982 177.249 176.600 -0.555 0.000 1.050 157 K CA 1.131 57.129 56.287 -0.481 0.000 0.942 157 K CB -0.079 31.939 32.500 -0.803 0.000 0.724 157 K HN 0.592 nan 8.250 nan 0.000 0.446 158 H N -2.004 117.041 119.070 -0.041 0.000 3.315 158 H HA 0.284 4.840 4.556 -0.000 0.000 0.280 158 H C 1.166 176.512 175.328 0.030 0.000 1.664 158 H CA -0.113 55.924 56.048 -0.018 0.000 1.531 158 H CB 0.327 30.111 29.762 0.036 0.000 1.673 158 H HN -0.053 nan 8.280 nan 0.000 0.857 159 A N 0.159 123.129 122.820 0.250 0.000 1.883 159 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 159 A C 1.245 178.907 177.584 0.129 0.000 1.186 159 A CA 2.431 54.567 52.037 0.165 0.000 0.624 159 A CB -0.821 18.295 19.000 0.192 0.000 0.822 159 A HN 0.655 nan 8.150 nan 0.000 0.444 160 T N -4.018 110.646 114.554 0.184 0.000 3.585 160 T HA 0.561 4.911 4.350 -0.000 0.000 0.252 160 T C 0.155 174.978 174.700 0.205 0.000 1.382 160 T CA 0.558 62.745 62.100 0.144 0.000 1.584 160 T CB -0.037 68.891 68.868 0.101 0.000 0.892 160 T HN 1.995 nan 8.240 nan 0.000 0.671 161 G N 1.350 110.236 108.800 0.143 0.000 2.331 161 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.479 161 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.479 161 G C -0.655 174.297 174.900 0.087 0.000 1.262 161 G CA -0.259 44.919 45.100 0.130 0.000 1.029 161 G HN 0.215 nan 8.290 nan 0.000 0.487 162 D N 0.973 121.415 120.400 0.069 0.000 2.339 162 D HA 0.205 4.845 4.640 -0.000 0.000 0.217 162 D C 0.625 176.992 176.300 0.112 0.000 1.050 162 D CA 0.748 54.758 54.000 0.017 0.000 0.856 162 D CB 0.435 41.230 40.800 -0.009 0.000 0.922 162 D HN 0.379 nan 8.370 nan 0.000 0.518 163 E N 0.253 120.473 120.200 0.033 0.000 2.249 163 E HA 0.304 4.654 4.350 -0.000 0.000 0.263 163 E C 0.278 176.604 176.600 -0.458 0.000 0.950 163 E CA -0.859 55.425 56.400 -0.194 0.000 0.827 163 E CB 2.074 31.526 29.700 -0.414 0.000 1.220 163 E HN -0.108 nan 8.360 nan 0.000 0.411 164 I N 2.313 122.592 120.570 -0.485 0.000 2.416 164 I HA 0.156 4.326 4.170 -0.000 0.000 0.288 164 I C -0.221 175.615 176.117 -0.469 0.000 1.051 164 I CA 0.056 61.120 61.300 -0.392 0.000 1.375 164 I CB -0.613 37.280 38.000 -0.179 0.000 1.407 164 I HN 0.401 nan 8.210 nan 0.000 0.516 165 Y N 3.974 124.324 120.300 0.084 0.000 2.790 165 Y HA 0.245 4.795 4.550 -0.000 0.000 0.323 165 Y C 0.811 176.768 175.900 0.095 0.000 1.230 165 Y CA -0.919 57.221 58.100 0.067 0.000 1.121 165 Y CB 0.180 38.661 38.460 0.035 0.000 1.328 165 Y HN 0.308 nan 8.280 nan 0.000 0.514 166 L N 1.615 123.009 121.223 0.286 0.000 2.021 166 L HA -0.221 4.118 4.340 -0.000 0.000 0.215 166 L C 2.097 179.142 176.870 0.291 0.000 1.074 166 L CA 2.638 57.634 54.840 0.259 0.000 0.760 166 L CB -1.068 41.105 42.059 0.190 0.000 0.889 166 L HN 0.788 nan 8.230 nan 0.000 0.433 167 A N -0.815 122.129 122.820 0.207 0.000 1.948 167 A HA -0.271 4.049 4.320 -0.000 0.000 0.220 167 A C 2.020 179.759 177.584 0.259 0.000 1.177 167 A CA 2.077 54.234 52.037 0.201 0.000 0.636 167 A CB -0.945 18.138 19.000 0.139 0.000 0.815 167 A HN 0.654 nan 8.150 nan 0.000 0.449 168 D N -0.365 120.182 120.400 0.245 0.000 2.144 168 D HA -0.115 4.524 4.640 -0.000 0.000 0.199 168 D C 1.666 178.033 176.300 0.112 0.000 0.984 168 D CA 1.132 55.255 54.000 0.205 0.000 0.834 168 D CB -0.191 40.712 40.800 0.173 0.000 0.955 168 D HN 0.339 nan 8.370 nan 0.000 0.465 169 L N -0.310 120.995 121.223 0.137 0.000 2.201 169 L HA -0.075 4.265 4.340 -0.000 0.000 0.212 169 L C 2.053 178.852 176.870 -0.117 0.000 1.105 169 L CA 0.995 55.810 54.840 -0.041 0.000 0.775 169 L CB -0.444 41.605 42.059 -0.017 0.000 0.913 169 L HN -0.052 nan 8.230 nan 0.000 0.440 170 F N -1.364 118.599 119.950 0.022 0.000 2.219 170 F HA -0.034 4.493 4.527 -0.000 0.000 0.294 170 F C 2.150 177.977 175.800 0.046 0.000 1.086 170 F CA 0.825 58.847 58.000 0.037 0.000 1.330 170 F CB -0.333 38.707 39.000 0.067 0.000 1.047 170 F HN -0.115 nan 8.300 nan 0.000 0.495 171 L N -0.661 120.697 121.223 0.225 0.000 2.056 171 L HA -0.179 4.161 4.340 -0.000 0.000 0.207 171 L C 2.731 179.729 176.870 0.213 0.000 1.078 171 L CA 1.127 56.082 54.840 0.191 0.000 0.749 171 L CB -1.063 41.148 42.059 0.253 0.000 0.901 171 L HN 0.132 nan 8.230 nan 0.000 0.433 172 A N 0.787 123.715 122.820 0.181 0.000 1.873 172 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 172 A C -0.092 177.594 177.584 0.170 0.000 1.193 172 A CA 1.994 54.195 52.037 0.275 0.000 0.629 172 A CB -1.899 17.156 19.000 0.092 0.000 0.826 172 A HN 0.296 nan 8.150 nan 0.000 0.447 173 P HA -0.120 nan 4.420 nan 0.000 0.217 173 P C 1.587 178.967 177.300 0.134 0.000 1.151 173 P CA 1.552 64.516 63.100 -0.227 0.000 0.828 173 P CB -0.020 31.374 31.700 -0.509 0.000 0.788 174 Q N -0.060 119.821 119.800 0.135 0.000 2.079 174 Q HA -0.096 4.244 4.340 -0.000 0.000 0.200 174 Q C 1.989 178.176 176.000 0.312 0.000 0.974 174 Q CA 1.519 57.462 55.803 0.233 0.000 0.840 174 Q CB -0.998 27.894 28.738 0.257 0.000 0.898 174 Q HN 0.163 nan 8.270 nan 0.000 0.430 175 I N -0.188 120.510 120.570 0.214 0.000 2.353 175 I HA -0.249 3.921 4.170 -0.000 0.000 0.248 175 I C 2.474 178.580 176.117 -0.017 0.000 1.119 175 I CA 1.167 62.488 61.300 0.035 0.000 1.417 175 I CB -0.495 37.294 38.000 -0.351 0.000 1.078 175 I HN 0.411 nan 8.210 nan 0.000 0.421 176 H N 1.250 120.393 119.070 0.122 0.000 2.353 176 H HA -0.117 4.439 4.556 -0.000 0.000 0.300 176 H C 2.164 177.609 175.328 0.194 0.000 1.090 176 H CA 1.911 58.115 56.048 0.260 0.000 1.327 176 H CB -0.027 30.013 29.762 0.463 0.000 1.383 176 H HN 0.332 nan 8.280 nan 0.000 0.508 177 G N 0.080 109.082 108.800 0.337 0.000 2.402 177 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.216 177 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.216 177 G C 1.984 177.021 174.900 0.228 0.000 1.162 177 G CA 1.017 46.272 45.100 0.257 0.000 0.777 177 G HN 0.554 nan 8.290 nan 0.000 0.539 178 A N 0.875 123.846 122.820 0.253 0.000 1.883 178 A HA 0.002 4.322 4.320 -0.000 0.000 0.217 178 A C 2.410 180.112 177.584 0.196 0.000 1.186 178 A CA 1.428 53.621 52.037 0.260 0.000 0.624 178 A CB -0.400 18.713 19.000 0.189 0.000 0.822 178 A HN 0.371 nan 8.150 nan 0.000 0.444 179 I N -0.043 120.580 120.570 0.088 0.000 2.163 179 I HA -0.238 3.932 4.170 -0.000 0.000 0.240 179 I C 2.033 178.151 176.117 0.003 0.000 1.081 179 I CA 1.340 62.660 61.300 0.033 0.000 1.353 179 I CB -0.419 37.560 38.000 -0.036 0.000 1.054 179 I HN 0.344 nan 8.210 nan 0.000 0.407 180 N N 0.637 119.296 118.700 -0.069 0.000 2.354 180 N HA -0.042 4.698 4.740 -0.000 0.000 0.179 180 N C 1.808 177.272 175.510 -0.077 0.000 1.021 180 N CA 0.904 53.901 53.050 -0.088 0.000 0.887 180 N CB 0.026 38.394 38.487 -0.200 0.000 0.974 180 N HN 0.425 nan 8.380 nan 0.000 0.437 181 R N -0.997 119.432 120.500 -0.118 0.000 2.225 181 R HA 0.208 4.548 4.340 -0.000 0.000 0.194 181 R C 0.555 176.522 176.300 -0.554 0.000 0.957 181 R CA 0.339 56.225 56.100 -0.357 0.000 1.042 181 R CB 0.275 30.265 30.300 -0.516 0.000 1.004 181 R HN 0.092 nan 8.270 nan 0.000 0.509 182 F N 0.444 120.421 119.950 0.044 0.000 2.706 182 F HA 0.208 4.735 4.527 -0.000 0.000 0.313 182 F C -0.061 175.770 175.800 0.050 0.000 1.096 182 F CA -0.531 57.507 58.000 0.063 0.000 1.219 182 F CB 0.558 39.591 39.000 0.055 0.000 1.051 182 F HN -0.228 nan 8.300 nan 0.000 0.568 183 Q N 0.598 120.489 119.800 0.151 0.000 2.453 183 Q HA -0.211 4.129 4.340 -0.000 0.000 0.294 183 Q C -0.497 175.579 176.000 0.126 0.000 1.295 183 Q CA 0.547 56.417 55.803 0.111 0.000 0.853 183 Q CB -2.114 26.677 28.738 0.088 0.000 1.193 183 Q HN 0.446 nan 8.270 nan 0.000 0.461 184 I N 0.853 121.511 120.570 0.147 0.000 2.496 184 I HA 0.046 4.216 4.170 -0.000 0.000 0.285 184 I C 0.910 177.113 176.117 0.143 0.000 1.080 184 I CA -0.284 61.098 61.300 0.137 0.000 1.404 184 I CB 0.546 38.618 38.000 0.120 0.000 1.403 184 I HN 0.185 nan 8.210 nan 0.000 0.539 185 N N 7.121 125.900 118.700 0.131 0.000 2.442 185 N HA 0.111 4.851 4.740 -0.000 0.000 0.265 185 N C 0.289 175.905 175.510 0.177 0.000 1.138 185 N CA -0.058 53.059 53.050 0.112 0.000 0.956 185 N CB 0.901 39.424 38.487 0.060 0.000 1.067 185 N HN 0.482 nan 8.380 nan 0.000 0.474 186 M N 1.978 121.680 119.600 0.170 0.000 2.495 186 M HA 0.084 4.564 4.480 -0.000 0.000 0.237 186 M C 0.940 177.313 176.300 0.122 0.000 1.131 186 M CA 0.223 55.671 55.300 0.247 0.000 1.032 186 M CB -0.248 32.453 32.600 0.169 0.000 1.513 186 M HN 0.517 nan 8.290 nan 0.000 0.488 187 E N 0.515 120.729 120.200 0.022 0.000 2.204 187 E HA -0.102 4.248 4.350 -0.000 0.000 0.195 187 E C -0.736 175.783 176.600 -0.135 0.000 0.990 187 E CA 1.068 57.447 56.400 -0.035 0.000 0.821 187 E CB -1.250 28.433 29.700 -0.028 0.000 0.750 187 E HN 0.396 nan 8.360 nan 0.000 0.477 188 P HA -0.083 nan 4.420 nan 0.000 0.230 188 P C -0.338 176.624 177.300 -0.563 0.000 1.158 188 P CA 0.911 63.699 63.100 -0.521 0.000 0.769 188 P CB -0.121 31.071 31.700 -0.846 0.000 0.807 189 Y N -1.032 119.288 120.300 0.033 0.000 2.747 189 Y HA 0.286 4.836 4.550 -0.000 0.000 0.362 189 Y C -1.512 174.380 175.900 -0.013 0.000 1.026 189 Y CA -3.007 55.100 58.100 0.012 0.000 1.135 189 Y CB 0.290 38.755 38.460 0.008 0.000 1.175 189 Y HN 0.006 nan 8.280 nan 0.000 0.643 190 P HA -0.151 nan 4.420 nan 0.000 0.216 190 P C 1.215 178.533 177.300 0.030 0.000 1.150 190 P CA 1.672 64.794 63.100 0.036 0.000 0.837 190 P CB 0.321 32.027 31.700 0.010 0.000 0.786 191 T N 0.960 115.535 114.554 0.035 0.000 2.746 191 T HA -0.064 4.286 4.350 -0.000 0.000 0.267 191 T C 1.989 176.687 174.700 -0.003 0.000 1.039 191 T CA 1.083 63.190 62.100 0.011 0.000 1.142 191 T CB -0.786 68.092 68.868 0.017 0.000 0.866 191 T HN 0.073 nan 8.240 nan 0.000 0.444 192 L N 0.769 121.994 121.223 0.002 0.000 2.093 192 L HA -0.038 4.302 4.340 -0.000 0.000 0.208 192 L C 3.110 179.965 176.870 -0.026 0.000 1.085 192 L CA 1.154 55.956 54.840 -0.063 0.000 0.755 192 L CB -0.807 41.123 42.059 -0.214 0.000 0.904 192 L HN 0.252 nan 8.230 nan 0.000 0.435 193 A N 0.460 123.295 122.820 0.025 0.000 1.902 193 A HA -0.246 4.073 4.320 -0.000 0.000 0.217 193 A C 2.439 180.032 177.584 0.014 0.000 1.181 193 A CA 1.935 54.002 52.037 0.052 0.000 0.623 193 A CB -0.457 18.581 19.000 0.064 0.000 0.818 193 A HN 0.355 nan 8.150 nan 0.000 0.443 194 K N -0.376 120.008 120.400 -0.026 0.000 2.009 194 K HA -0.208 4.112 4.320 -0.000 0.000 0.210 194 K C 2.057 178.560 176.600 -0.162 0.000 1.049 194 K CA 1.968 58.210 56.287 -0.076 0.000 0.929 194 K CB -0.619 31.840 32.500 -0.069 0.000 0.714 194 K HN 0.496 nan 8.250 nan 0.000 0.440 195 C N 0.310 119.512 119.300 -0.164 0.000 2.393 195 C HA -0.171 4.289 4.460 -0.000 0.000 0.276 195 C C 2.621 177.117 174.990 -0.823 0.000 1.215 195 C CA 0.958 59.769 59.018 -0.346 0.000 1.743 195 C CB -1.195 26.480 27.740 -0.108 0.000 2.044 195 C HN 0.587 nan 8.230 nan 0.000 0.464 196 Y N 1.778 121.772 120.300 -0.510 0.000 2.242 196 Y HA -0.132 4.418 4.550 -0.000 0.000 0.291 196 Y C 2.437 178.153 175.900 -0.307 0.000 1.137 196 Y CA 2.131 60.006 58.100 -0.375 0.000 1.181 196 Y CB -0.441 37.992 38.460 -0.046 0.000 0.989 196 Y HN 0.350 nan 8.280 nan 0.000 0.527 197 E N 0.055 120.145 120.200 -0.183 0.000 2.106 197 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 197 E C 2.268 178.717 176.600 -0.252 0.000 0.984 197 E CA 1.515 57.811 56.400 -0.174 0.000 0.806 197 E CB -0.575 29.082 29.700 -0.072 0.000 0.750 197 E HN 0.414 nan 8.360 nan 0.000 0.458 198 S N -0.860 114.634 115.700 -0.344 0.000 2.469 198 S HA -0.157 4.313 4.470 -0.000 0.000 0.238 198 S C 1.369 175.821 174.600 -0.246 0.000 0.998 198 S CA 0.831 58.878 58.200 -0.256 0.000 0.957 198 S CB -0.561 62.525 63.200 -0.190 0.000 0.764 198 S HN 0.338 nan 8.310 nan 0.000 0.514 199 Y N 1.533 121.647 120.300 -0.309 0.000 2.523 199 Y HA 0.354 4.904 4.550 -0.000 0.000 0.279 199 Y C 2.231 177.959 175.900 -0.288 0.000 1.139 199 Y CA -0.649 57.133 58.100 -0.530 0.000 1.296 199 Y CB -1.227 36.810 38.460 -0.706 0.000 1.045 199 Y HN 0.340 nan 8.280 nan 0.000 0.538 200 N N 1.402 120.037 118.700 -0.108 0.000 2.166 200 N HA -0.188 4.552 4.740 -0.000 0.000 0.186 200 N C 1.544 177.049 175.510 -0.008 0.000 1.019 200 N CA 1.602 54.616 53.050 -0.060 0.000 0.856 200 N CB -0.057 38.382 38.487 -0.080 0.000 0.993 200 N HN 0.597 nan 8.380 nan 0.000 0.426 201 E N -0.497 119.697 120.200 -0.011 0.000 2.479 201 E HA 0.014 4.364 4.350 -0.000 0.000 0.193 201 E C -0.293 176.328 176.600 0.035 0.000 1.049 201 E CA -0.041 56.366 56.400 0.012 0.000 0.870 201 E CB -0.014 29.689 29.700 0.004 0.000 0.944 201 E HN 0.304 nan 8.360 nan 0.000 0.492 202 L N 2.037 123.292 121.223 0.053 0.000 2.260 202 L HA 0.247 4.587 4.340 -0.000 0.000 0.289 202 L C -1.778 175.185 176.870 0.155 0.000 1.057 202 L CA -2.046 52.855 54.840 0.102 0.000 0.811 202 L CB 1.116 43.240 42.059 0.109 0.000 1.184 202 L HN -0.159 nan 8.230 nan 0.000 0.429 203 P HA -0.218 nan 4.420 nan 0.000 0.216 203 P C 1.469 178.823 177.300 0.090 0.000 1.153 203 P CA 1.409 64.557 63.100 0.080 0.000 0.858 203 P CB 0.338 32.066 31.700 0.046 0.000 0.789 204 A N -1.498 121.384 122.820 0.102 0.000 1.908 204 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 204 A C 1.934 179.494 177.584 -0.040 0.000 1.181 204 A CA 1.630 53.675 52.037 0.013 0.000 0.627 204 A CB -1.774 17.203 19.000 -0.038 0.000 0.818 204 A HN 0.092 nan 8.150 nan 0.000 0.445 205 F N -0.202 119.731 119.950 -0.027 0.000 2.163 205 F HA -0.115 4.412 4.527 -0.000 0.000 0.297 205 F C 2.758 178.568 175.800 0.018 0.000 1.094 205 F CA 1.614 59.603 58.000 -0.019 0.000 1.290 205 F CB -0.579 38.395 39.000 -0.044 0.000 1.017 205 F HN 0.256 nan 8.300 nan 0.000 0.483 206 Q N 0.051 119.967 119.800 0.192 0.000 2.084 206 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 206 Q C 1.932 177.958 176.000 0.044 0.000 0.978 206 Q CA 1.362 57.227 55.803 0.104 0.000 0.844 206 Q CB -0.297 28.486 28.738 0.076 0.000 0.898 206 Q HN 0.357 nan 8.270 nan 0.000 0.426 207 N N 0.547 119.263 118.700 0.028 0.000 2.223 207 N HA -0.118 4.622 4.740 -0.000 0.000 0.185 207 N C 1.313 176.810 175.510 -0.022 0.000 1.016 207 N CA 1.301 54.348 53.050 -0.005 0.000 0.863 207 N CB -0.188 38.296 38.487 -0.004 0.000 0.983 207 N HN 0.206 nan 8.380 nan 0.000 0.429 208 A N 0.513 123.319 122.820 -0.024 0.000 2.208 208 A HA 0.161 4.481 4.320 -0.000 0.000 0.209 208 A C 0.843 178.298 177.584 -0.214 0.000 1.161 208 A CA -0.188 51.824 52.037 -0.043 0.000 0.782 208 A CB -0.294 18.697 19.000 -0.016 0.000 0.816 208 A HN 0.157 nan 8.150 nan 0.000 0.477 209 L N -0.148 120.937 121.223 -0.229 0.000 2.514 209 L HA 0.023 4.363 4.340 -0.000 0.000 0.280 209 L C -1.316 175.346 176.870 -0.346 0.000 1.223 209 L CA -1.177 53.408 54.840 -0.425 0.000 0.864 209 L CB 0.297 42.259 42.059 -0.162 0.000 1.118 209 L HN 0.087 nan 8.230 nan 0.000 0.494 210 P HA -0.225 nan 4.420 nan 0.000 0.215 210 P C 1.154 178.559 177.300 0.175 0.000 1.157 210 P CA 1.265 64.341 63.100 -0.041 0.000 0.874 210 P CB 0.024 31.722 31.700 -0.003 0.000 0.790 211 E N -0.147 120.125 120.200 0.121 0.000 2.333 211 E HA -0.170 4.180 4.350 -0.000 0.000 0.198 211 E C 1.121 177.684 176.600 -0.063 0.000 1.007 211 E CA 1.129 57.555 56.400 0.043 0.000 0.845 211 E CB -0.747 28.999 29.700 0.076 0.000 0.766 211 E HN 0.273 nan 8.360 nan 0.000 0.507 212 K N 0.633 120.994 120.400 -0.064 0.000 2.404 212 K HA 0.118 4.438 4.320 -0.000 0.000 0.194 212 K C 0.610 177.125 176.600 -0.143 0.000 1.023 212 K CA 0.118 56.347 56.287 -0.096 0.000 1.094 212 K CB 0.335 32.791 32.500 -0.073 0.000 0.841 212 K HN 0.155 nan 8.250 nan 0.000 0.523 213 Q N 0.339 120.051 119.800 -0.146 0.000 2.312 213 Q HA 0.129 4.469 4.340 -0.000 0.000 0.236 213 Q C -1.669 174.120 176.000 -0.352 0.000 0.965 213 Q CA -1.959 53.691 55.803 -0.255 0.000 0.894 213 Q CB 0.037 28.710 28.738 -0.109 0.000 1.225 213 Q HN -0.151 nan 8.270 nan 0.000 0.478 214 P HA -0.153 nan 4.420 nan 0.000 0.218 214 P C 0.384 177.519 177.300 -0.275 0.000 1.148 214 P CA 1.439 64.292 63.100 -0.411 0.000 0.822 214 P CB 0.239 31.631 31.700 -0.514 0.000 0.784 215 D N -1.671 118.601 120.400 -0.214 0.000 2.340 215 D HA 0.139 4.779 4.640 -0.000 0.000 0.217 215 D C 0.517 176.587 176.300 -0.385 0.000 1.081 215 D CA -0.225 53.714 54.000 -0.102 0.000 0.842 215 D CB -0.447 40.464 40.800 0.184 0.000 0.934 215 D HN -0.002 nan 8.370 nan 0.000 0.511 216 A N 1.552 124.031 122.820 -0.569 0.000 2.386 216 A HA 0.467 4.787 4.320 -0.000 0.000 0.248 216 A C -2.223 174.834 177.584 -0.878 0.000 1.082 216 A CA -1.018 50.319 52.037 -1.166 0.000 0.789 216 A CB -0.217 18.347 19.000 -0.727 0.000 1.025 216 A HN 0.019 nan 8.150 nan 0.000 0.490 217 P HA 0.160 nan 4.420 nan 0.000 0.266 217 P C -0.308 176.774 177.300 -0.364 0.000 1.195 217 P CA 0.095 62.865 63.100 -0.549 0.000 0.768 217 P CB 0.472 31.899 31.700 -0.456 0.000 0.838 218 S N 0.992 116.549 115.700 -0.237 0.000 2.617 218 S HA 0.154 4.624 4.470 -0.000 0.000 0.269 218 S C 1.249 175.775 174.600 -0.124 0.000 1.292 218 S CA -0.462 57.637 58.200 -0.168 0.000 1.010 218 S CB 0.970 64.092 63.200 -0.130 0.000 0.944 218 S HN 0.473 nan 8.310 nan 0.000 0.536 219 S N 0.238 115.877 115.700 -0.101 0.000 2.492 219 S HA 0.091 4.561 4.470 -0.000 0.000 0.218 219 S C 0.911 175.476 174.600 -0.058 0.000 1.016 219 S CA 0.168 58.325 58.200 -0.072 0.000 0.916 219 S CB -0.254 62.907 63.200 -0.065 0.000 0.791 219 S HN 0.881 nan 8.310 nan 0.000 0.513 220 T N 0.000 114.516 114.554 -0.064 0.000 3.816 220 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 220 T CA 0.000 62.069 62.100 -0.052 0.000 1.349 220 T CB 0.000 68.835 68.868 -0.055 0.000 0.612 220 T HN 0.000 nan 8.240 nan 0.000 0.658