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 1ncj_1_A DATA FIRST_RESID 2 DATA SEQUENCE WVIPPINLPE NSRGPFPQEL VRIRSDRDKN LSLRYSVTGP GADQPPTGIF DATA SEQUENCE IINPISGQLS VTKPLDRELI ARFHLRAHAV DINGNQVENP IDIVINVIDM DATA SEQUENCE NDNRPEFLHQ VWNGSVPEGS KPGTYVMTVT AIDADDPNAL NGMLRYRIVS DATA SEQUENCE QAPSTPSPNM FTINNETGDI ITVAAGLDRE KVQQYTLIIQ ATDMEGNPTY DATA SEQUENCE GLSNTATAVI TVTD 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 W HA 0.000 nan 4.660 nan 0.000 0.303 2 W C 0.000 176.519 176.519 -0.000 0.000 1.175 2 W CA 0.000 57.345 57.345 0.000 0.000 1.226 2 W CB 0.000 29.459 29.460 -0.001 0.000 1.126 3 V N -1.321 118.591 119.914 -0.003 0.000 3.487 3 V HA 0.067 nan 4.120 nan 0.000 0.309 3 V C -2.232 173.856 176.094 -0.011 0.000 2.052 3 V CA -0.399 61.898 62.300 -0.005 0.000 0.942 3 V CB 0.391 32.211 31.823 -0.004 0.000 1.050 3 V HN -0.154 8.034 8.190 -0.004 0.000 0.436 4 I N 1.262 121.822 120.570 -0.016 0.000 2.466 4 I HA 0.286 nan 4.170 nan 0.000 0.279 4 I C -2.294 173.810 176.117 -0.022 0.000 1.033 4 I CA -2.186 59.101 61.300 -0.022 0.000 1.123 4 I CB 1.805 39.784 38.000 -0.034 0.000 1.237 4 I HN 0.331 8.531 8.210 -0.015 0.000 0.460 5 P HA -0.090 nan 4.420 nan 0.000 0.227 5 P C -2.394 174.897 177.300 -0.015 0.000 1.036 5 P CA -0.821 62.272 63.100 -0.012 0.000 1.080 5 P CB -0.765 30.929 31.700 -0.009 0.000 1.046 6 P HA -0.325 nan 4.420 nan 0.000 0.220 6 P C -0.753 176.538 177.300 -0.015 0.000 1.000 6 P CA 0.769 63.858 63.100 -0.019 0.000 0.905 6 P CB -0.617 31.077 31.700 -0.011 0.000 0.858 7 I N 2.486 123.042 120.570 -0.024 0.000 2.581 7 I HA -0.142 nan 4.170 nan 0.000 0.285 7 I C -1.253 174.867 176.117 0.005 0.000 1.129 7 I CA -0.146 61.147 61.300 -0.012 0.000 1.397 7 I CB 0.083 38.071 38.000 -0.020 0.000 1.399 7 I HN -0.173 8.012 8.210 -0.041 0.000 0.537 8 N N 8.283 126.994 118.700 0.018 0.000 2.422 8 N HA 0.513 nan 4.740 nan 0.000 0.264 8 N C -1.501 174.039 175.510 0.049 0.000 1.063 8 N CA 0.423 53.494 53.050 0.035 0.000 0.959 8 N CB 1.092 39.596 38.487 0.028 0.000 1.087 8 N HN 0.118 8.506 8.380 0.014 0.000 0.483 9 L N 6.445 127.713 121.223 0.075 0.000 2.404 9 L HA 0.520 nan 4.340 nan 0.000 0.272 9 L C -2.276 174.652 176.870 0.097 0.000 0.980 9 L CA -3.059 51.836 54.840 0.092 0.000 0.836 9 L CB 2.656 44.792 42.059 0.128 0.000 1.238 9 L HN 0.729 8.901 8.230 0.089 0.112 0.408 10 P HA -0.082 nan 4.420 nan 0.000 0.269 10 P C -1.169 176.178 177.300 0.077 0.000 1.205 10 P CA -0.215 62.926 63.100 0.069 0.000 0.780 10 P CB 0.705 32.439 31.700 0.057 0.000 0.858 11 E N 0.540 120.779 120.200 0.065 0.000 2.605 11 E HA -0.218 nan 4.350 nan 0.000 0.255 11 E C -0.401 176.230 176.600 0.051 0.000 1.369 11 E CA -0.298 56.137 56.400 0.059 0.000 1.017 11 E CB 1.208 30.935 29.700 0.045 0.000 1.086 11 E HN 0.058 8.451 8.360 0.055 0.000 0.605 12 N N -0.781 117.941 118.700 0.036 0.000 2.903 12 N HA -0.338 nan 4.740 nan 0.000 0.296 12 N C -1.225 174.331 175.510 0.077 0.000 1.037 12 N CA 1.241 54.314 53.050 0.038 0.000 0.841 12 N CB -0.725 37.781 38.487 0.032 0.000 0.958 12 N HN 0.040 8.437 8.380 0.029 0.000 0.605 13 S N 0.695 116.467 115.700 0.119 0.000 2.719 13 S HA 0.138 nan 4.470 nan 0.000 0.285 13 S C -0.693 174.118 174.600 0.351 0.000 1.137 13 S CA -0.071 58.248 58.200 0.198 0.000 1.012 13 S CB 1.053 64.388 63.200 0.224 0.000 1.134 13 S HN -0.099 8.259 8.310 0.079 0.000 0.544 14 R N 2.347 122.988 120.500 0.235 0.000 2.637 14 R HA 0.289 nan 4.340 nan 0.000 0.446 14 R C -0.204 175.758 176.300 -0.563 0.000 1.024 14 R CA -0.445 55.647 56.100 -0.012 0.000 1.080 14 R CB -0.551 29.734 30.300 -0.026 0.000 1.421 14 R HN 0.410 8.768 8.270 0.147 0.000 0.593 15 G N 1.263 109.699 108.800 -0.608 0.000 2.689 15 G HA2 -0.417 nan 3.960 nan 0.000 0.371 15 G HA3 -0.417 nan 3.960 nan 0.000 0.371 15 G C -1.682 172.972 174.900 -0.409 0.000 1.062 15 G CA 0.733 45.450 45.100 -0.639 0.000 0.873 15 G HN 0.269 8.634 8.290 0.125 0.000 0.697 16 P HA 0.025 nan 4.420 nan 0.000 0.264 16 P C -1.484 175.530 177.300 -0.476 0.000 1.236 16 P CA -0.096 62.646 63.100 -0.597 0.000 0.811 16 P CB 0.235 31.756 31.700 -0.299 0.000 0.840 17 F N 2.993 122.920 119.950 -0.039 0.000 2.602 17 F HA -0.024 nan 4.527 nan 0.000 0.367 17 F C -0.411 175.363 175.800 -0.043 0.000 1.126 17 F CA -2.378 55.592 58.000 -0.050 0.000 1.321 17 F CB -1.112 37.845 39.000 -0.073 0.000 1.094 17 F HN -0.196 6.787 8.300 -2.194 0.000 0.594 18 P HA -0.105 nan 4.420 nan 0.000 0.267 18 P C -2.284 175.060 177.300 0.072 0.000 1.200 18 P CA -0.085 63.073 63.100 0.097 0.000 0.772 18 P CB 0.722 32.447 31.700 0.042 0.000 0.855 19 Q N 2.406 122.266 119.800 0.100 0.000 2.327 19 Q HA 0.208 nan 4.340 nan 0.000 0.270 19 Q C -1.300 174.735 176.000 0.059 0.000 1.022 19 Q CA -1.073 54.774 55.803 0.074 0.000 0.773 19 Q CB 2.550 31.364 28.738 0.127 0.000 1.251 19 Q HN 0.323 8.661 8.270 0.112 0.000 0.457 20 E N 6.195 126.415 120.200 0.033 0.000 2.398 20 E HA 0.039 nan 4.350 nan 0.000 0.263 20 E C -1.779 174.840 176.600 0.031 0.000 1.046 20 E CA 0.336 56.752 56.400 0.025 0.000 0.908 20 E CB 0.472 30.177 29.700 0.009 0.000 0.963 20 E HN 0.539 8.911 8.360 0.021 0.000 0.431 21 L N 1.388 122.626 121.223 0.026 0.000 3.031 21 L HA 0.192 nan 4.340 nan 0.000 0.167 21 L C -0.842 176.025 176.870 -0.005 0.000 1.203 21 L CA 1.040 55.892 54.840 0.021 0.000 0.857 21 L CB 1.531 43.610 42.059 0.033 0.000 1.368 21 L HN 0.120 8.361 8.230 0.018 0.000 0.534 22 V N -1.713 118.187 119.914 -0.024 0.000 2.733 22 V HA 0.135 nan 4.120 nan 0.000 0.306 22 V C -1.912 174.142 176.094 -0.066 0.000 1.084 22 V CA -0.933 61.342 62.300 -0.041 0.000 0.905 22 V CB 2.591 34.385 31.823 -0.048 0.000 1.010 22 V HN -0.486 7.690 8.190 -0.024 0.000 0.424 23 R N 7.830 128.290 120.500 -0.068 0.000 2.419 23 R HA 0.282 nan 4.340 nan 0.000 0.305 23 R C -0.112 176.101 176.300 -0.144 0.000 1.242 23 R CA -1.216 54.825 56.100 -0.100 0.000 1.105 23 R CB -1.470 28.793 30.300 -0.062 0.000 1.116 23 R HN 0.386 8.626 8.270 -0.050 0.000 0.523 24 I N 5.968 126.400 120.570 -0.231 0.000 2.755 24 I HA -0.258 nan 4.170 nan 0.000 0.303 24 I C -0.941 174.954 176.117 -0.370 0.000 1.168 24 I CA -0.803 60.332 61.300 -0.275 0.000 1.588 24 I CB -2.175 35.627 38.000 -0.328 0.000 1.509 24 I HN 0.201 8.267 8.210 -0.240 0.000 0.734 25 R N 4.868 125.286 120.500 -0.137 0.000 2.474 25 R HA 0.413 nan 4.340 nan 0.000 0.295 25 R C -1.031 175.325 176.300 0.094 0.000 0.980 25 R CA -1.501 54.604 56.100 0.009 0.000 0.934 25 R CB 1.613 31.933 30.300 0.033 0.000 1.101 25 R HN -0.333 7.882 8.270 -0.091 0.000 0.469 26 S N 3.065 118.892 115.700 0.212 0.000 2.718 26 S HA 0.325 nan 4.470 nan 0.000 0.292 26 S C -0.681 173.976 174.600 0.095 0.000 1.125 26 S CA -1.131 57.160 58.200 0.151 0.000 1.013 26 S CB 1.878 65.185 63.200 0.178 0.000 1.192 26 S HN 0.516 9.317 8.310 0.345 -0.284 0.535 27 D N 1.498 121.936 120.400 0.064 0.000 2.379 27 D HA 0.273 nan 4.640 nan 0.000 0.218 27 D C 1.939 178.258 176.300 0.031 0.000 1.006 27 D CA 2.096 56.121 54.000 0.041 0.000 0.893 27 D CB 0.505 41.323 40.800 0.029 0.000 1.019 27 D HN 0.292 8.699 8.370 0.062 0.000 0.503 28 R N -0.069 120.447 120.500 0.027 0.000 2.159 28 R HA -0.316 nan 4.340 nan 0.000 0.237 28 R C 1.505 177.803 176.300 -0.002 0.000 1.131 28 R CA 3.710 59.813 56.100 0.007 0.000 0.982 28 R CB -0.144 30.154 30.300 -0.004 0.000 0.868 28 R HN -0.711 7.777 8.270 0.036 -0.196 0.453 29 D N -4.067 116.340 120.400 0.012 0.000 2.371 29 D HA -0.109 nan 4.640 nan 0.000 0.221 29 D C 0.520 176.831 176.300 0.018 0.000 0.986 29 D CA 1.401 55.404 54.000 0.005 0.000 0.899 29 D CB -1.298 39.534 40.800 0.054 0.000 0.902 29 D HN 0.182 8.550 8.370 0.040 0.026 0.530 30 K N -3.714 116.699 120.400 0.021 0.000 2.493 30 K HA 0.049 nan 4.320 nan 0.000 0.207 30 K C -1.409 175.196 176.600 0.009 0.000 1.033 30 K CA -0.054 56.244 56.287 0.018 0.000 1.161 30 K CB -0.565 31.948 32.500 0.022 0.000 0.873 30 K HN -0.020 8.035 8.250 0.024 0.210 0.491 31 N N -2.185 116.516 118.700 0.002 0.000 2.868 31 N HA 0.326 nan 4.740 nan 0.000 0.185 31 N C -1.186 174.317 175.510 -0.010 0.000 1.654 31 N CA 0.346 53.394 53.050 -0.003 0.000 1.278 31 N CB 1.378 39.863 38.487 -0.003 0.000 0.898 31 N HN -0.315 7.862 8.380 0.000 0.202 0.692 32 L N 0.086 121.298 121.223 -0.018 0.000 2.417 32 L HA 0.352 nan 4.340 nan 0.000 0.268 32 L C -0.534 176.311 176.870 -0.041 0.000 1.158 32 L CA -0.282 54.541 54.840 -0.028 0.000 0.819 32 L CB 0.280 42.319 42.059 -0.033 0.000 1.112 32 L HN -0.091 8.129 8.230 -0.018 0.000 0.458 33 S N -0.051 115.624 115.700 -0.042 0.000 2.481 33 S HA -0.024 nan 4.470 nan 0.000 0.276 33 S C -0.750 173.790 174.600 -0.098 0.000 1.247 33 S CA 0.366 58.534 58.200 -0.054 0.000 1.053 33 S CB 0.028 63.206 63.200 -0.036 0.000 0.925 33 S HN -0.074 8.216 8.310 -0.034 0.000 0.491 34 L N 2.988 124.112 121.223 -0.166 0.000 2.375 34 L HA 0.214 nan 4.340 nan 0.000 0.268 34 L C -0.685 175.965 176.870 -0.368 0.000 1.058 34 L CA -0.780 53.874 54.840 -0.311 0.000 0.803 34 L CB 1.051 42.801 42.059 -0.514 0.000 1.212 34 L HN 0.184 8.327 8.230 -0.145 0.000 0.451 35 R N -0.078 120.205 120.500 -0.361 0.000 2.388 35 R HA 0.455 nan 4.340 nan 0.000 0.314 35 R C -1.860 174.316 176.300 -0.206 0.000 0.959 35 R CA -1.221 54.745 56.100 -0.222 0.000 0.851 35 R CB 1.531 31.776 30.300 -0.091 0.000 1.168 35 R HN 0.008 8.088 8.270 -0.318 0.000 0.472 36 Y N 3.787 124.104 120.300 0.028 0.000 2.376 36 Y HA 0.505 nan 4.550 nan 0.000 0.325 36 Y C -0.521 175.392 175.900 0.023 0.000 1.199 36 Y CA -1.424 56.696 58.100 0.034 0.000 1.206 36 Y CB 1.558 40.033 38.460 0.024 0.000 1.229 36 Y HN -0.134 8.073 8.280 0.058 0.107 0.480 37 S N -0.955 114.861 115.700 0.194 0.000 2.579 37 S HA 0.323 nan 4.470 nan 0.000 0.272 37 S C -2.113 172.447 174.600 -0.066 0.000 1.141 37 S CA -1.213 57.019 58.200 0.053 0.000 0.843 37 S CB 2.920 66.141 63.200 0.035 0.000 1.122 37 S HN 0.502 8.962 8.310 0.251 0.000 0.468 38 V N -3.486 116.365 119.914 -0.106 0.000 2.525 38 V HA 0.709 nan 4.120 nan 0.000 0.299 38 V C -1.444 174.557 176.094 -0.155 0.000 1.034 38 V CA -2.648 59.562 62.300 -0.150 0.000 0.863 38 V CB 2.242 34.029 31.823 -0.061 0.000 0.999 38 V HN 0.189 8.340 8.190 -0.064 0.000 0.423 39 T N 2.601 117.014 114.554 -0.236 0.000 2.841 39 T HA 0.737 nan 4.350 nan 0.000 0.285 39 T C -1.004 173.672 174.700 -0.040 0.000 0.991 39 T CA -2.494 59.529 62.100 -0.129 0.000 0.966 39 T CB 1.779 70.557 68.868 -0.150 0.000 0.962 39 T HN 0.570 8.598 8.240 -0.353 0.000 0.438 40 G N 1.881 110.693 108.800 0.019 0.000 2.340 40 G HA2 0.108 nan 3.960 nan 0.000 0.300 40 G HA3 0.108 nan 3.960 nan 0.000 0.300 40 G C -3.621 171.347 174.900 0.113 0.000 1.488 40 G CA 0.582 45.720 45.100 0.063 0.000 0.878 40 G HN 0.501 9.110 8.290 0.023 -0.305 0.618 41 P HA -0.046 nan 4.420 nan 0.000 0.265 41 P C -0.615 176.906 177.300 0.369 0.000 1.193 41 P CA 0.552 63.762 63.100 0.184 0.000 0.765 41 P CB -0.277 31.499 31.700 0.128 0.000 0.823 42 G N 2.079 111.078 108.800 0.332 0.000 2.234 42 G HA2 -0.443 nan 3.960 nan 0.000 0.235 42 G HA3 -0.443 nan 3.960 nan 0.000 0.235 42 G C -0.886 174.108 174.900 0.156 0.000 0.997 42 G CA 0.692 46.003 45.100 0.350 0.000 0.623 42 G HN 0.703 9.090 8.290 0.216 0.033 0.514 43 A N 1.590 124.500 122.820 0.151 0.000 2.759 43 A HA 0.495 nan 4.320 nan 0.000 0.214 43 A C -0.403 177.205 177.584 0.040 0.000 2.342 43 A CA 1.302 53.389 52.037 0.084 0.000 1.364 43 A CB 0.419 19.456 19.000 0.061 0.000 1.221 43 A HN 0.199 8.246 8.150 0.169 0.205 0.468 44 D N -1.282 119.137 120.400 0.031 0.000 2.202 44 D HA -0.129 nan 4.640 nan 0.000 0.214 44 D C 0.667 176.986 176.300 0.032 0.000 0.967 44 D CA 1.455 55.467 54.000 0.020 0.000 0.871 44 D CB 0.240 41.046 40.800 0.009 0.000 1.020 44 D HN -0.278 8.109 8.370 0.030 0.000 0.474 45 Q N 0.571 120.399 119.800 0.045 0.000 2.392 45 Q HA 0.262 nan 4.340 nan 0.000 0.262 45 Q C -1.860 174.179 176.000 0.065 0.000 1.003 45 Q CA -1.767 54.066 55.803 0.050 0.000 0.888 45 Q CB -0.247 28.523 28.738 0.053 0.000 1.260 45 Q HN -0.515 7.783 8.270 0.047 0.000 0.435 46 P HA -0.162 nan 4.420 nan 0.000 0.261 46 P C -1.875 175.481 177.300 0.094 0.000 1.165 46 P CA -0.887 62.245 63.100 0.054 0.000 0.759 46 P CB -0.612 31.109 31.700 0.034 0.000 0.772 47 P HA -0.022 nan 4.420 nan 0.000 0.276 47 P C -0.834 176.490 177.300 0.041 0.000 1.253 47 P CA -0.470 62.669 63.100 0.066 0.000 0.766 47 P CB 0.441 32.182 31.700 0.069 0.000 0.845 48 T N 2.679 117.245 114.554 0.019 0.000 2.833 48 T HA -0.236 nan 4.350 nan 0.000 0.254 48 T C -0.041 174.648 174.700 -0.018 0.000 0.972 48 T CA 0.605 62.709 62.100 0.006 0.000 1.246 48 T CB -1.166 67.704 68.868 0.004 0.000 0.949 48 T HN 0.071 8.322 8.240 0.018 0.000 0.567 49 G N 5.840 114.624 108.800 -0.027 0.000 3.269 49 G HA2 -0.267 nan 3.960 nan 0.000 0.668 49 G HA3 -0.267 nan 3.960 nan 0.000 0.668 49 G C -2.464 172.353 174.900 -0.137 0.000 1.100 49 G CA -0.008 45.054 45.100 -0.064 0.000 0.940 49 G HN 0.136 8.421 8.290 -0.007 0.000 0.438 50 I N 1.512 121.952 120.570 -0.216 0.000 3.912 50 I HA 0.265 nan 4.170 nan 0.000 0.272 50 I C -1.761 174.003 176.117 -0.588 0.000 1.082 50 I CA 1.017 62.039 61.300 -0.464 0.000 1.353 50 I CB 3.032 40.660 38.000 -0.620 0.000 1.892 50 I HN -0.421 7.697 8.210 -0.153 0.000 0.394 51 F N -0.365 119.455 119.950 -0.218 0.000 2.408 51 F HA 0.419 nan 4.527 nan 0.000 0.344 51 F C -0.843 174.885 175.800 -0.120 0.000 1.112 51 F CA 0.181 58.066 58.000 -0.192 0.000 1.096 51 F CB 1.574 40.424 39.000 -0.250 0.000 1.129 51 F HN -0.080 7.983 8.300 -0.214 0.109 0.486 52 I N -2.383 118.227 120.570 0.066 0.000 2.656 52 I HA 0.487 nan 4.170 nan 0.000 0.292 52 I C -1.748 174.385 176.117 0.027 0.000 1.144 52 I CA -1.874 59.443 61.300 0.029 0.000 1.038 52 I CB 3.421 41.422 38.000 0.001 0.000 1.244 52 I HN 0.670 8.923 8.210 0.071 0.000 0.420 53 I N 2.832 123.411 120.570 0.015 0.000 2.797 53 I HA -0.070 nan 4.170 nan 0.000 0.310 53 I C -1.331 174.799 176.117 0.023 0.000 0.990 53 I CA -1.433 59.867 61.300 -0.001 0.000 1.228 53 I CB 1.625 39.611 38.000 -0.022 0.000 1.406 53 I HN -0.033 8.186 8.210 0.015 0.000 0.534 54 N N 5.983 124.694 118.700 0.018 0.000 2.420 54 N HA 0.335 nan 4.740 nan 0.000 0.249 54 N C -0.297 175.287 175.510 0.123 0.000 1.033 54 N CA -2.550 50.530 53.050 0.050 0.000 0.944 54 N CB 1.192 39.699 38.487 0.033 0.000 1.113 54 N HN -0.141 8.227 8.380 -0.021 0.000 0.502 55 P HA -0.191 nan 4.420 nan 0.000 0.216 55 P C 0.802 178.235 177.300 0.222 0.000 1.153 55 P CA 2.565 65.775 63.100 0.184 0.000 0.858 55 P CB 0.144 31.899 31.700 0.092 0.000 0.789 56 I N -3.065 117.593 120.570 0.147 0.000 2.146 56 I HA -0.256 nan 4.170 nan 0.000 0.231 56 I C 0.068 176.307 176.117 0.204 0.000 1.063 56 I CA 2.723 64.098 61.300 0.126 0.000 1.340 56 I CB -0.290 37.752 38.000 0.070 0.000 1.100 56 I HN -0.374 7.894 8.210 0.108 0.007 0.403 57 S N -2.772 113.015 115.700 0.144 0.000 2.555 57 S HA -0.143 nan 4.470 nan 0.000 0.230 57 S C 1.199 175.844 174.600 0.075 0.000 0.978 57 S CA 0.703 58.974 58.200 0.119 0.000 0.934 57 S CB 0.396 63.628 63.200 0.054 0.000 0.766 57 S HN -0.427 7.943 8.310 0.099 0.000 0.533 58 G N 0.063 108.883 108.800 0.034 0.000 2.168 58 G HA2 -0.368 nan 3.960 nan 0.000 0.263 58 G HA3 -0.368 nan 3.960 nan 0.000 0.263 58 G C -1.125 173.615 174.900 -0.267 0.000 0.977 58 G CA 0.522 45.361 45.100 -0.435 0.000 0.659 58 G HN 0.233 8.493 8.290 0.191 0.144 0.533 59 Q N -0.053 119.683 119.800 -0.106 0.000 2.325 59 Q HA 0.067 nan 4.340 nan 0.000 0.256 59 Q C -0.461 175.508 176.000 -0.052 0.000 1.142 59 Q CA -1.236 54.525 55.803 -0.069 0.000 0.902 59 Q CB -0.541 28.181 28.738 -0.027 0.000 1.350 59 Q HN -0.489 7.681 8.270 -0.052 0.069 0.449 60 L N 5.968 127.153 121.223 -0.063 0.000 2.483 60 L HA 0.139 nan 4.340 nan 0.000 0.275 60 L C -1.409 175.474 176.870 0.021 0.000 1.220 60 L CA 1.316 56.140 54.840 -0.027 0.000 0.833 60 L CB 0.996 43.028 42.059 -0.044 0.000 1.102 60 L HN 0.515 8.595 8.230 -0.090 0.095 0.490 61 S N 0.660 116.400 115.700 0.067 0.000 2.542 61 S HA 0.417 nan 4.470 nan 0.000 0.276 61 S C -1.836 172.809 174.600 0.075 0.000 1.148 61 S CA -0.524 57.721 58.200 0.075 0.000 0.886 61 S CB 2.433 65.656 63.200 0.037 0.000 1.109 61 S HN -0.144 8.216 8.310 0.082 0.000 0.458 62 V N 0.842 120.780 119.914 0.041 0.000 2.567 62 V HA 0.530 nan 4.120 nan 0.000 0.289 62 V C 0.467 176.484 176.094 -0.130 0.000 1.049 62 V CA -1.204 60.986 62.300 -0.183 0.000 0.969 62 V CB 0.626 32.345 31.823 -0.174 0.000 0.995 62 V HN 0.775 9.013 8.190 0.079 0.000 0.471 63 T N 0.293 114.681 114.554 -0.277 0.000 3.023 63 T HA 0.164 nan 4.350 nan 0.000 0.253 63 T C -1.095 173.413 174.700 -0.319 0.000 1.038 63 T CA 0.364 62.371 62.100 -0.155 0.000 0.962 63 T CB 0.332 69.117 68.868 -0.138 0.000 1.018 63 T HN 0.727 8.588 8.240 -0.460 0.103 0.521 64 K N -1.883 118.091 120.400 -0.711 0.000 2.579 64 K HA 0.497 nan 4.320 nan 0.000 0.284 64 K C -3.250 172.635 176.600 -1.191 0.000 0.990 64 K CA -2.892 52.707 56.287 -1.147 0.000 0.880 64 K CB 0.834 33.004 32.500 -0.551 0.000 1.488 64 K HN -0.465 7.391 8.250 -0.656 0.000 0.425 65 P HA 0.090 nan 4.420 nan 0.000 0.269 65 P C -1.585 175.542 177.300 -0.288 0.000 1.209 65 P CA 0.048 62.848 63.100 -0.501 0.000 0.776 65 P CB 0.599 32.169 31.700 -0.217 0.000 0.876 66 L N 0.843 121.985 121.223 -0.135 0.000 2.400 66 L HA 0.341 nan 4.340 nan 0.000 0.264 66 L C -1.361 175.525 176.870 0.027 0.000 1.061 66 L CA -1.089 53.740 54.840 -0.018 0.000 0.799 66 L CB 1.845 43.968 42.059 0.107 0.000 1.240 66 L HN 0.190 8.371 8.230 -0.082 0.000 0.461 67 D N -2.384 118.058 120.400 0.071 0.000 2.738 67 D HA 0.109 nan 4.640 nan 0.000 0.218 67 D C 0.105 176.432 176.300 0.044 0.000 1.345 67 D CA -0.099 53.927 54.000 0.043 0.000 0.943 67 D CB 2.244 43.053 40.800 0.015 0.000 1.514 67 D HN 0.092 8.538 8.370 0.126 0.000 0.585 68 R N 4.366 124.887 120.500 0.034 0.000 2.081 68 R HA -0.310 nan 4.340 nan 0.000 0.235 68 R C 0.746 177.037 176.300 -0.014 0.000 1.131 68 R CA 3.112 59.217 56.100 0.007 0.000 0.960 68 R CB -0.207 30.098 30.300 0.009 0.000 0.856 68 R HN 0.502 8.928 8.270 0.037 -0.133 0.436 69 E N -1.601 118.595 120.200 -0.008 0.000 2.187 69 E HA -0.188 nan 4.350 nan 0.000 0.199 69 E C 0.783 177.371 176.600 -0.021 0.000 1.004 69 E CA 1.774 58.166 56.400 -0.013 0.000 0.813 69 E CB -0.796 28.899 29.700 -0.008 0.000 0.736 69 E HN -0.236 8.124 8.360 -0.000 0.000 0.468 70 L N -2.642 118.570 121.223 -0.018 0.000 2.051 70 L HA 0.132 nan 4.340 nan 0.000 0.202 70 L C 0.783 177.613 176.870 -0.065 0.000 1.097 70 L CA 1.632 56.456 54.840 -0.026 0.000 0.762 70 L CB 0.839 42.895 42.059 -0.005 0.000 0.913 70 L HN -0.708 7.674 8.230 -0.008 -0.156 0.447 71 I N -2.479 118.033 120.570 -0.098 0.000 2.498 71 I HA 0.099 nan 4.170 nan 0.000 0.290 71 I C -1.185 174.804 176.117 -0.213 0.000 1.032 71 I CA -0.370 60.783 61.300 -0.245 0.000 1.073 71 I CB 2.216 39.879 38.000 -0.562 0.000 1.251 71 I HN -0.636 7.546 8.210 -0.046 0.000 0.426 72 A N 4.247 126.951 122.820 -0.194 0.000 2.252 72 A HA 0.079 nan 4.320 nan 0.000 0.213 72 A C -1.421 176.106 177.584 -0.095 0.000 1.188 72 A CA 0.465 52.442 52.037 -0.099 0.000 0.863 72 A CB 1.123 20.087 19.000 -0.061 0.000 0.893 72 A HN 0.408 8.438 8.150 -0.201 0.000 0.495 73 R N -3.228 117.136 120.500 -0.227 0.000 2.643 73 R HA 0.417 nan 4.340 nan 0.000 0.269 73 R C -1.967 174.156 176.300 -0.294 0.000 1.037 73 R CA -0.874 55.148 56.100 -0.131 0.000 0.894 73 R CB 3.107 33.363 30.300 -0.073 0.000 1.238 73 R HN -0.826 7.226 8.270 -0.364 0.000 0.459 74 F N 1.691 121.622 119.950 -0.032 0.000 2.507 74 F HA 0.340 nan 4.527 nan 0.000 0.325 74 F C -1.349 174.383 175.800 -0.113 0.000 1.116 74 F CA -0.913 57.048 58.000 -0.065 0.000 0.930 74 F CB 3.423 42.349 39.000 -0.122 0.000 1.146 74 F HN 0.594 9.015 8.300 0.203 0.000 0.447 75 H N 3.654 122.781 119.070 0.095 0.000 2.587 75 H HA 0.759 nan 4.556 nan 0.000 0.325 75 H C -1.987 173.358 175.328 0.029 0.000 1.012 75 H CA -1.480 54.585 56.048 0.028 0.000 1.213 75 H CB 1.140 30.912 29.762 0.016 0.000 1.431 75 H HN 0.231 8.584 8.280 0.122 0.000 0.492 76 L N 2.307 123.517 121.223 -0.022 0.000 2.309 76 L HA 0.518 nan 4.340 nan 0.000 0.261 76 L C -1.635 175.223 176.870 -0.019 0.000 1.021 76 L CA -1.450 53.370 54.840 -0.033 0.000 0.823 76 L CB 4.631 46.624 42.059 -0.110 0.000 1.366 76 L HN 0.676 8.763 8.230 -0.044 0.116 0.423 77 R N -1.925 118.567 120.500 -0.012 0.000 2.514 77 R HA 0.647 nan 4.340 nan 0.000 0.296 77 R C -2.418 173.870 176.300 -0.020 0.000 1.012 77 R CA -1.567 54.559 56.100 0.043 0.000 0.897 77 R CB 2.827 33.220 30.300 0.155 0.000 1.184 77 R HN 0.032 8.280 8.270 -0.038 0.000 0.440 78 A N 5.526 128.373 122.820 0.045 0.000 2.309 78 A HA 0.768 nan 4.320 nan 0.000 0.298 78 A C -1.679 176.062 177.584 0.261 0.000 1.165 78 A CA -1.504 50.560 52.037 0.044 0.000 0.821 78 A CB 1.539 20.543 19.000 0.007 0.000 1.102 78 A HN 0.272 8.457 8.150 0.059 0.000 0.500 79 H N 2.084 121.216 119.070 0.105 0.000 2.573 79 H HA 0.513 nan 4.556 nan 0.000 0.351 79 H C -1.471 173.952 175.328 0.159 0.000 1.163 79 H CA -2.334 53.777 56.048 0.104 0.000 1.205 79 H CB 3.820 33.621 29.762 0.065 0.000 1.605 79 H HN 0.957 9.225 8.280 0.170 0.114 0.525 80 A N 0.851 123.800 122.820 0.215 0.000 2.319 80 A HA 0.658 nan 4.320 nan 0.000 0.310 80 A C -2.666 174.920 177.584 0.004 0.000 1.152 80 A CA -1.284 50.797 52.037 0.073 0.000 0.783 80 A CB 1.768 20.809 19.000 0.069 0.000 1.184 80 A HN 0.688 8.932 8.150 0.156 0.000 0.474 81 V N 3.376 123.264 119.914 -0.044 0.000 3.001 81 V HA 0.741 nan 4.120 nan 0.000 0.314 81 V C -2.241 173.814 176.094 -0.066 0.000 1.099 81 V CA -2.691 59.588 62.300 -0.035 0.000 0.989 81 V CB 4.415 36.237 31.823 -0.002 0.000 1.040 81 V HN 0.299 8.431 8.190 -0.096 0.000 0.434 82 D N 5.076 125.449 120.400 -0.046 0.000 2.530 82 D HA 0.187 nan 4.640 nan 0.000 0.282 82 D C 1.806 178.085 176.300 -0.036 0.000 1.204 82 D CA -1.097 52.875 54.000 -0.047 0.000 1.093 82 D CB 1.270 42.049 40.800 -0.035 0.000 1.154 82 D HN -0.058 8.292 8.370 -0.033 0.000 0.593 83 I N -2.694 117.859 120.570 -0.029 0.000 3.291 83 I HA -0.147 nan 4.170 nan 0.000 0.279 83 I C -0.646 175.462 176.117 -0.014 0.000 1.294 83 I CA 1.697 62.984 61.300 -0.021 0.000 1.428 83 I CB 0.255 38.244 38.000 -0.019 0.000 1.070 83 I HN 0.171 8.363 8.210 -0.030 0.000 0.478 84 N N -1.155 117.536 118.700 -0.014 0.000 2.236 84 N HA -0.010 nan 4.740 nan 0.000 0.196 84 N C 0.371 175.877 175.510 -0.008 0.000 1.114 84 N CA 0.190 53.234 53.050 -0.010 0.000 0.859 84 N CB 0.147 38.628 38.487 -0.010 0.000 0.982 84 N HN -0.318 8.369 8.380 -0.018 -0.318 0.493 85 G N -0.827 107.968 108.800 -0.008 0.000 2.176 85 G HA2 -0.416 nan 3.960 nan 0.000 0.232 85 G HA3 -0.416 nan 3.960 nan 0.000 0.232 85 G C -0.824 174.072 174.900 -0.007 0.000 0.986 85 G CA -0.026 45.073 45.100 -0.003 0.000 0.643 85 G HN -0.139 8.269 8.290 -0.012 -0.126 0.522 86 N N 1.802 120.494 118.700 -0.013 0.000 2.488 86 N HA -0.001 nan 4.740 nan 0.000 0.274 86 N C -0.903 174.593 175.510 -0.024 0.000 1.111 86 N CA -0.127 52.912 53.050 -0.018 0.000 0.974 86 N CB 0.772 39.249 38.487 -0.018 0.000 1.089 86 N HN 0.055 8.610 8.380 -0.014 -0.184 0.465 87 Q N 2.257 122.037 119.800 -0.033 0.000 2.289 87 Q HA 0.048 nan 4.340 nan 0.000 0.273 87 Q C 0.128 176.109 176.000 -0.032 0.000 1.029 87 Q CA 0.931 56.709 55.803 -0.042 0.000 0.896 87 Q CB 0.190 28.882 28.738 -0.078 0.000 1.182 87 Q HN 0.316 8.565 8.270 -0.035 0.000 0.385 88 V N -1.788 118.109 119.914 -0.027 0.000 3.174 88 V HA 0.267 nan 4.120 nan 0.000 0.254 88 V C -0.389 175.699 176.094 -0.010 0.000 1.120 88 V CA 0.532 62.819 62.300 -0.022 0.000 1.114 88 V CB 0.238 32.042 31.823 -0.030 0.000 0.756 88 V HN 0.624 8.681 8.190 -0.026 0.118 0.467 89 E N -2.196 118.002 120.200 -0.003 0.000 2.367 89 E HA 0.233 nan 4.350 nan 0.000 0.273 89 E C -2.202 174.395 176.600 -0.005 0.000 0.903 89 E CA -2.203 54.203 56.400 0.010 0.000 0.764 89 E CB 3.713 33.440 29.700 0.045 0.000 1.252 89 E HN -0.748 7.608 8.360 -0.006 0.000 0.446 90 N N 2.361 121.057 118.700 -0.007 0.000 2.470 90 N HA 0.082 nan 4.740 nan 0.000 0.268 90 N C -1.984 173.526 175.510 0.000 0.000 1.136 90 N CA -1.332 51.703 53.050 -0.026 0.000 0.961 90 N CB 0.177 38.654 38.487 -0.017 0.000 1.067 90 N HN 0.133 8.515 8.380 0.003 0.000 0.468 91 P HA -0.186 nan 4.420 nan 0.000 0.253 91 P C -1.495 175.865 177.300 0.100 0.000 1.159 91 P CA 0.661 63.821 63.100 0.100 0.000 0.779 91 P CB 0.174 31.911 31.700 0.062 0.000 0.745 92 I N 5.519 126.151 120.570 0.102 0.000 2.575 92 I HA -0.052 nan 4.170 nan 0.000 0.285 92 I C -1.060 175.083 176.117 0.043 0.000 1.085 92 I CA -0.856 60.477 61.300 0.054 0.000 1.403 92 I CB 2.209 40.230 38.000 0.035 0.000 1.409 92 I HN -0.096 8.194 8.210 0.133 0.000 0.557 93 D N 7.530 127.943 120.400 0.022 0.000 2.302 93 D HA 0.384 nan 4.640 nan 0.000 0.248 93 D C -0.549 175.740 176.300 -0.018 0.000 1.094 93 D CA 1.026 55.030 54.000 0.007 0.000 0.897 93 D CB 1.171 41.974 40.800 0.005 0.000 1.200 93 D HN 0.061 8.442 8.370 0.019 0.000 0.429 94 I N 2.312 122.858 120.570 -0.040 0.000 2.503 94 I HA 0.121 nan 4.170 nan 0.000 0.282 94 I C -1.438 174.624 176.117 -0.091 0.000 1.059 94 I CA -0.684 60.570 61.300 -0.077 0.000 1.081 94 I CB 2.749 40.680 38.000 -0.115 0.000 1.210 94 I HN 0.716 8.829 8.210 -0.032 0.077 0.450 95 V N 8.602 128.476 119.914 -0.067 0.000 2.353 95 V HA 0.174 nan 4.120 nan 0.000 0.264 95 V C -0.656 175.399 176.094 -0.066 0.000 1.049 95 V CA -0.208 62.062 62.300 -0.049 0.000 0.896 95 V CB -0.581 31.228 31.823 -0.024 0.000 1.025 95 V HN 0.654 8.811 8.190 -0.055 0.000 0.475 96 I N 10.118 130.637 120.570 -0.084 0.000 2.307 96 I HA 0.047 nan 4.170 nan 0.000 0.287 96 I C -1.253 174.909 176.117 0.074 0.000 1.054 96 I CA -0.845 60.402 61.300 -0.089 0.000 1.218 96 I CB 0.777 38.536 38.000 -0.401 0.000 1.398 96 I HN 0.884 8.944 8.210 -0.065 0.110 0.475 97 N N 8.857 127.591 118.700 0.057 0.000 2.411 97 N HA 0.157 nan 4.740 nan 0.000 0.259 97 N C -1.040 174.540 175.510 0.118 0.000 1.103 97 N CA -0.336 52.759 53.050 0.075 0.000 0.954 97 N CB 0.484 38.995 38.487 0.040 0.000 1.085 97 N HN -0.155 8.240 8.380 0.024 0.000 0.485 98 V N 6.671 126.680 119.914 0.157 0.000 2.223 98 V HA 0.064 nan 4.120 nan 0.000 0.249 98 V C -0.002 176.150 176.094 0.097 0.000 1.233 98 V CA -1.149 61.253 62.300 0.171 0.000 1.131 98 V CB -1.680 30.283 31.823 0.233 0.000 1.298 98 V HN -0.287 7.992 8.190 0.147 0.000 0.498 99 I N 7.364 127.980 120.570 0.078 0.000 2.906 99 I HA -0.402 nan 4.170 nan 0.000 0.301 99 I C -0.773 175.373 176.117 0.047 0.000 1.221 99 I CA 0.912 62.244 61.300 0.052 0.000 1.435 99 I CB 0.621 38.648 38.000 0.045 0.000 1.345 99 I HN -0.511 7.646 8.210 0.085 0.105 0.558 100 D N 7.585 128.005 120.400 0.034 0.000 2.357 100 D HA 0.260 nan 4.640 nan 0.000 0.242 100 D C -1.326 174.988 176.300 0.024 0.000 1.153 100 D CA 0.784 54.800 54.000 0.027 0.000 0.918 100 D CB 0.858 41.669 40.800 0.017 0.000 1.181 100 D HN -0.104 8.284 8.370 0.029 0.000 0.435 101 M N 0.648 120.260 119.600 0.021 0.000 2.378 101 M HA 0.122 nan 4.480 nan 0.000 0.289 101 M C -1.520 174.787 176.300 0.012 0.000 1.136 101 M CA -1.597 53.713 55.300 0.017 0.000 0.917 101 M CB 4.229 36.840 32.600 0.019 0.000 1.669 101 M HN -0.303 8.217 8.290 0.020 -0.218 0.461 102 N N 3.568 122.274 118.700 0.010 0.000 2.434 102 N HA -0.186 nan 4.740 nan 0.000 0.268 102 N C -0.921 174.592 175.510 0.004 0.000 1.256 102 N CA 1.097 54.151 53.050 0.006 0.000 0.914 102 N CB 0.255 38.749 38.487 0.011 0.000 1.088 102 N HN 0.232 8.619 8.380 0.012 0.000 0.478 103 D N 3.252 123.653 120.400 0.001 0.000 2.620 103 D HA 0.125 nan 4.640 nan 0.000 0.260 103 D C -1.445 174.855 176.300 -0.001 0.000 1.367 103 D CA -0.370 53.631 54.000 0.002 0.000 0.805 103 D CB -0.869 39.935 40.800 0.006 0.000 1.096 103 D HN 0.454 8.824 8.370 -0.001 0.000 0.488 104 N N -1.275 117.422 118.700 -0.005 0.000 2.846 104 N HA -0.001 nan 4.740 nan 0.000 0.248 104 N C -1.461 174.038 175.510 -0.019 0.000 1.097 104 N CA -0.364 52.681 53.050 -0.009 0.000 1.013 104 N CB 1.349 39.831 38.487 -0.008 0.000 1.686 104 N HN -0.888 7.488 8.380 -0.007 0.000 0.520 105 R N 0.211 120.701 120.500 -0.017 0.000 2.924 105 R HA -0.023 nan 4.340 nan 0.000 0.272 105 R C -1.712 174.552 176.300 -0.060 0.000 1.012 105 R CA -0.365 55.717 56.100 -0.031 0.000 1.171 105 R CB 0.172 30.463 30.300 -0.015 0.000 1.086 105 R HN 0.143 8.409 8.270 -0.008 0.000 0.489 106 P HA 0.033 nan 4.420 nan 0.000 0.293 106 P C -1.943 175.245 177.300 -0.187 0.000 1.313 106 P CA -0.302 62.694 63.100 -0.173 0.000 0.787 106 P CB 0.774 32.319 31.700 -0.258 0.000 0.910 107 E N 3.815 123.936 120.200 -0.131 0.000 2.191 107 E HA 0.162 nan 4.350 nan 0.000 0.278 107 E C -1.198 175.382 176.600 -0.033 0.000 0.972 107 E CA -1.490 54.878 56.400 -0.054 0.000 0.804 107 E CB 2.859 32.568 29.700 0.014 0.000 1.110 107 E HN -0.145 8.151 8.360 -0.107 0.000 0.394 108 F N 3.186 123.230 119.950 0.157 0.000 2.399 108 F HA 0.101 nan 4.527 nan 0.000 0.313 108 F C 0.207 176.154 175.800 0.245 0.000 1.202 108 F CA 0.501 58.680 58.000 0.297 0.000 1.192 108 F CB 1.063 40.338 39.000 0.459 0.000 1.256 108 F HN 0.300 8.777 8.300 0.294 0.000 0.558 109 L N -1.539 120.070 121.223 0.643 0.000 2.607 109 L HA -0.072 nan 4.340 nan 0.000 0.228 109 L C -0.824 175.614 176.870 -0.719 0.000 1.123 109 L CA 0.416 55.254 54.840 -0.003 0.000 0.890 109 L CB 0.430 42.494 42.059 0.009 0.000 1.103 109 L HN 0.260 9.248 8.230 1.263 0.000 0.468 110 H N -4.484 114.372 119.070 -0.357 0.000 3.188 110 H HA 0.062 nan 4.556 nan 0.000 0.325 110 H C -1.020 174.092 175.328 -0.360 0.000 1.033 110 H CA -0.626 54.990 56.048 -0.720 0.000 1.443 110 H CB 1.551 30.358 29.762 -1.592 0.000 1.968 110 H HN -0.867 7.433 8.280 0.125 0.054 0.449 111 Q N 2.139 121.924 119.800 -0.025 0.000 2.308 111 Q HA -0.176 nan 4.340 nan 0.000 0.209 111 Q C -0.829 175.176 176.000 0.007 0.000 0.985 111 Q CA 2.521 58.345 55.803 0.035 0.000 0.881 111 Q CB 0.247 29.002 28.738 0.029 0.000 0.917 111 Q HN 0.391 8.646 8.270 -0.026 0.000 0.443 112 V N -4.129 115.745 119.914 -0.067 0.000 2.789 112 V HA 0.533 nan 4.120 nan 0.000 0.311 112 V C -1.650 174.366 176.094 -0.130 0.000 1.073 112 V CA -1.312 60.963 62.300 -0.042 0.000 0.921 112 V CB 2.524 34.308 31.823 -0.065 0.000 1.009 112 V HN -0.691 7.371 8.190 -0.148 0.040 0.426 113 W N 3.951 125.190 121.300 -0.101 0.000 2.883 113 W HA 0.294 nan 4.660 nan 0.000 0.335 113 W C -2.288 174.170 176.519 -0.102 0.000 1.083 113 W CA -0.943 56.338 57.345 -0.105 0.000 1.233 113 W CB 4.037 33.437 29.460 -0.101 0.000 1.412 113 W HN 1.027 9.212 8.180 0.153 0.087 0.490 114 N N 2.423 121.184 118.700 0.101 0.000 2.384 114 N HA 0.651 nan 4.740 nan 0.000 0.301 114 N C -1.274 174.283 175.510 0.078 0.000 1.133 114 N CA -1.006 52.075 53.050 0.052 0.000 0.853 114 N CB 3.462 41.941 38.487 -0.014 0.000 1.241 114 N HN 0.180 8.595 8.380 0.058 0.000 0.502 115 G N -1.733 107.096 108.800 0.049 0.000 2.441 115 G HA2 0.295 nan 3.960 nan 0.000 0.294 115 G HA3 0.295 nan 3.960 nan 0.000 0.294 115 G C -2.697 172.232 174.900 0.049 0.000 1.393 115 G CA 0.580 45.711 45.100 0.051 0.000 0.796 115 G HN -0.059 8.251 8.290 0.034 0.000 0.494 116 S N -2.009 113.728 115.700 0.063 0.000 2.565 116 S HA 0.559 nan 4.470 nan 0.000 0.274 116 S C -1.862 172.794 174.600 0.095 0.000 1.144 116 S CA -0.507 57.741 58.200 0.081 0.000 0.849 116 S CB 2.498 65.737 63.200 0.066 0.000 1.103 116 S HN -0.194 8.155 8.310 0.064 0.000 0.455 117 V N -0.347 119.638 119.914 0.119 0.000 2.960 117 V HA 0.637 nan 4.120 nan 0.000 0.315 117 V C -2.334 173.814 176.094 0.090 0.000 1.087 117 V CA -3.892 58.475 62.300 0.111 0.000 0.982 117 V CB 3.390 35.299 31.823 0.142 0.000 1.039 117 V HN 0.505 8.777 8.190 0.138 0.000 0.437 118 P HA 0.169 nan 4.420 nan 0.000 0.273 118 P C -0.402 176.927 177.300 0.048 0.000 1.428 118 P CA -0.153 62.978 63.100 0.052 0.000 0.995 118 P CB -0.707 31.018 31.700 0.041 0.000 1.286 119 E N 6.045 126.280 120.200 0.057 0.000 2.908 119 E HA -0.414 nan 4.350 nan 0.000 0.277 119 E C -0.008 176.613 176.600 0.036 0.000 0.971 119 E CA 2.156 58.590 56.400 0.055 0.000 1.114 119 E CB -1.171 28.555 29.700 0.044 0.000 1.189 119 E HN -0.241 8.156 8.360 0.062 0.000 0.469 120 G N 0.045 108.859 108.800 0.023 0.000 2.563 120 G HA2 -0.129 nan 3.960 nan 0.000 0.295 120 G HA3 -0.129 nan 3.960 nan 0.000 0.295 120 G C -1.358 173.546 174.900 0.005 0.000 0.874 120 G CA 0.066 45.172 45.100 0.009 0.000 1.642 120 G HN 0.285 8.589 8.290 0.024 0.000 0.483 121 S N 4.472 120.170 115.700 -0.004 0.000 2.521 121 S HA 0.235 nan 4.470 nan 0.000 0.295 121 S C 0.012 174.600 174.600 -0.020 0.000 1.098 121 S CA -1.692 56.507 58.200 -0.003 0.000 0.999 121 S CB 3.119 66.326 63.200 0.011 0.000 1.034 121 S HN -0.485 7.805 8.310 -0.012 0.013 0.483 122 K N 3.900 124.293 120.400 -0.011 0.000 2.469 122 K HA -0.005 nan 4.320 nan 0.000 0.274 122 K C -2.132 174.450 176.600 -0.030 0.000 0.983 122 K CA -1.006 55.270 56.287 -0.018 0.000 0.974 122 K CB -0.407 32.091 32.500 -0.004 0.000 0.913 122 K HN 0.377 8.626 8.250 -0.000 0.000 0.493 123 P HA -0.295 nan 4.420 nan 0.000 0.268 123 P C -0.686 176.589 177.300 -0.042 0.000 1.204 123 P CA 0.543 63.603 63.100 -0.067 0.000 0.768 123 P CB 0.191 31.850 31.700 -0.068 0.000 0.842 124 G N 3.306 112.068 108.800 -0.063 0.000 2.380 124 G HA2 -0.265 nan 3.960 nan 0.000 0.197 124 G HA3 -0.265 nan 3.960 nan 0.000 0.197 124 G C -0.106 174.781 174.900 -0.022 0.000 1.001 124 G CA -0.075 44.998 45.100 -0.044 0.000 0.668 124 G HN 0.626 8.857 8.290 -0.097 0.000 0.483 125 T N 4.132 118.699 114.554 0.023 0.000 2.946 125 T HA -0.157 nan 4.350 nan 0.000 0.312 125 T C -1.362 173.390 174.700 0.087 0.000 1.066 125 T CA 1.968 64.139 62.100 0.119 0.000 1.138 125 T CB 0.475 69.380 68.868 0.062 0.000 1.014 125 T HN -0.586 7.577 8.240 -0.003 0.076 0.544 126 Y N 3.422 123.730 120.300 0.014 0.000 2.434 126 Y HA 0.143 nan 4.550 nan 0.000 0.341 126 Y C -0.124 175.791 175.900 0.024 0.000 0.965 126 Y CA -1.350 56.759 58.100 0.014 0.000 1.205 126 Y CB -0.421 38.041 38.460 0.002 0.000 1.121 126 Y HN 0.072 8.639 8.280 0.479 0.000 0.507 127 V N 6.049 126.037 119.914 0.124 0.000 2.229 127 V HA -0.180 nan 4.120 nan 0.000 0.243 127 V C -0.153 175.989 176.094 0.080 0.000 1.042 127 V CA 2.905 65.266 62.300 0.102 0.000 1.000 127 V CB 0.415 32.292 31.823 0.091 0.000 0.637 127 V HN 0.249 8.483 8.190 0.072 0.000 0.446 128 M N -5.248 114.378 119.600 0.043 0.000 3.213 128 M HA 0.243 nan 4.480 nan 0.000 0.278 128 M C -2.184 174.103 176.300 -0.022 0.000 1.332 128 M CA -0.487 54.832 55.300 0.032 0.000 0.810 128 M CB 2.761 35.383 32.600 0.038 0.000 1.676 128 M HN -0.710 7.589 8.290 0.014 0.000 0.463 129 T N 1.479 116.000 114.554 -0.055 0.000 2.965 129 T HA 0.379 nan 4.350 nan 0.000 0.306 129 T C -1.619 172.885 174.700 -0.327 0.000 0.991 129 T CA 0.092 62.106 62.100 -0.143 0.000 1.001 129 T CB 0.523 69.371 68.868 -0.034 0.000 0.984 129 T HN 0.116 8.356 8.240 0.000 0.000 0.446 130 V N 1.972 121.525 119.914 -0.601 0.000 2.966 130 V HA 0.491 nan 4.120 nan 0.000 0.317 130 V C -2.543 173.153 176.094 -0.663 0.000 1.070 130 V CA -2.425 59.228 62.300 -1.079 0.000 1.008 130 V CB 1.771 32.726 31.823 -1.447 0.000 1.070 130 V HN -0.383 7.486 8.190 -0.535 0.000 0.457 131 T N -4.368 109.925 114.554 -0.434 0.000 2.889 131 T HA 0.329 nan 4.350 nan 0.000 0.315 131 T C -2.151 172.755 174.700 0.345 0.000 1.291 131 T CA -1.512 60.648 62.100 0.099 0.000 1.028 131 T CB 3.142 72.100 68.868 0.150 0.000 1.235 131 T HN -0.330 7.424 8.240 -0.811 0.000 0.491 132 A N 3.564 126.500 122.820 0.192 0.000 0.000 132 A HA 0.938 nan 4.320 nan 0.000 0.000 132 A C -1.197 176.310 177.584 -0.127 0.000 0.000 132 A CA -0.417 51.495 52.037 -0.208 0.000 0.000 132 A CB 1.359 19.688 19.000 -1.118 0.000 0.000 132 A HN 0.387 8.718 8.150 0.302 0.000 0.000 133 I N -2.332 nan 120.570 nan 0.000 0.000 133 I HA 0.268 4.438 4.170 0.000 0.000 0.000 133 I C -2.871 173.201 176.117 -0.075 0.000 0.000 133 I CA -0.034 61.240 61.300 -0.043 0.000 0.000 133 I CB 1.818 39.823 38.000 0.009 0.000 0.000 133 I HN -0.144 nan 8.210 nan 0.000 0.000 134 D N -1.453 118.905 120.400 -0.069 0.000 2.362 134 D HA 0.242 nan 4.640 nan 0.000 0.247 134 D C -0.500 175.777 176.300 -0.040 0.000 1.050 134 D CA -0.622 53.338 54.000 -0.066 0.000 0.839 134 D CB 2.166 42.921 40.800 -0.076 0.000 1.283 134 D HN 0.005 8.340 8.370 -0.059 0.000 0.477 135 A N 5.376 128.177 122.820 -0.031 0.000 2.248 135 A HA -0.137 nan 4.320 nan 0.000 0.210 135 A C -0.282 177.291 177.584 -0.018 0.000 1.174 135 A CA 1.128 53.153 52.037 -0.020 0.000 0.750 135 A CB -0.214 18.777 19.000 -0.015 0.000 0.780 135 A HN 0.767 8.897 8.150 -0.034 0.000 0.478 136 D N -1.795 118.592 120.400 -0.022 0.000 1.981 136 D HA -0.190 nan 4.640 nan 0.000 0.243 136 D C -0.533 175.758 176.300 -0.014 0.000 1.233 136 D CA 0.382 54.372 54.000 -0.017 0.000 0.945 136 D CB 0.051 40.838 40.800 -0.022 0.000 1.370 136 D HN -0.628 7.609 8.370 -0.028 0.117 0.533 137 D N -3.535 116.859 120.400 -0.011 0.000 2.557 137 D HA 0.332 nan 4.640 nan 0.000 0.236 137 D C -1.518 174.775 176.300 -0.012 0.000 1.154 137 D CA -3.158 50.836 54.000 -0.009 0.000 0.985 137 D CB -0.849 39.948 40.800 -0.004 0.000 1.010 137 D HN 0.076 8.440 8.370 -0.010 0.000 0.516 138 P HA -0.208 nan 4.420 nan 0.000 0.212 138 P C -1.423 175.869 177.300 -0.012 0.000 0.974 138 P CA 1.421 64.511 63.100 -0.016 0.000 1.226 138 P CB -1.868 29.824 31.700 -0.013 0.000 1.258 139 N N -0.973 117.719 118.700 -0.013 0.000 2.450 139 N HA -0.129 nan 4.740 nan 0.000 0.332 139 N C -1.433 174.071 175.510 -0.010 0.000 0.928 139 N CA 0.224 53.268 53.050 -0.010 0.000 1.332 139 N CB 0.956 39.439 38.487 -0.007 0.000 2.342 139 N HN 0.252 8.772 8.380 -0.016 -0.150 1.119 140 A N 0.323 123.137 122.820 -0.010 0.000 2.303 140 A HA 0.430 nan 4.320 nan 0.000 0.317 140 A C -1.041 176.536 177.584 -0.012 0.000 1.149 140 A CA -1.609 50.424 52.037 -0.007 0.000 0.822 140 A CB 1.899 20.899 19.000 0.001 0.000 1.131 140 A HN 0.175 8.439 8.150 -0.011 -0.120 0.493 141 L N 1.086 122.304 121.223 -0.009 0.000 2.451 141 L HA -0.066 nan 4.340 nan 0.000 0.272 141 L C -0.448 176.421 176.870 -0.002 0.000 1.258 141 L CA -0.232 54.599 54.840 -0.015 0.000 1.132 141 L CB -3.227 38.824 42.059 -0.013 0.000 1.361 141 L HN 0.489 8.717 8.230 -0.003 0.000 0.438 142 N N 1.626 120.319 118.700 -0.013 0.000 1.976 142 N HA 0.114 nan 4.740 nan 0.000 0.273 142 N C -0.057 175.436 175.510 -0.027 0.000 1.228 142 N CA 1.532 54.578 53.050 -0.007 0.000 0.762 142 N CB 3.490 41.977 38.487 0.000 0.000 1.535 142 N HN 0.411 8.838 8.380 -0.025 -0.062 0.577 143 G N -2.281 106.497 108.800 -0.036 0.000 3.104 143 G HA2 0.334 nan 3.960 nan 0.000 0.237 143 G HA3 0.334 nan 3.960 nan 0.000 0.237 143 G C -0.637 174.220 174.900 -0.072 0.000 1.035 143 G CA -0.272 44.797 45.100 -0.052 0.000 0.844 143 G HN 0.146 8.348 8.290 -0.029 0.071 0.531 144 M N 1.994 121.554 119.600 -0.066 0.000 2.217 144 M HA -0.028 nan 4.480 nan 0.000 0.352 144 M C -0.923 175.301 176.300 -0.127 0.000 1.376 144 M CA 0.888 56.139 55.300 -0.082 0.000 1.107 144 M CB -0.399 32.163 32.600 -0.063 0.000 1.723 144 M HN -0.659 7.685 8.290 -0.051 -0.085 0.461 145 L N 2.710 123.822 121.223 -0.186 0.000 2.304 145 L HA 0.718 nan 4.340 nan 0.000 0.268 145 L C -0.420 176.257 176.870 -0.321 0.000 1.010 145 L CA -1.424 53.234 54.840 -0.304 0.000 0.813 145 L CB 2.101 43.872 42.059 -0.481 0.000 1.315 145 L HN 0.148 8.277 8.230 -0.168 0.000 0.445 146 R N -3.178 117.086 120.500 -0.395 0.000 2.561 146 R HA 0.491 nan 4.340 nan 0.000 0.266 146 R C -1.762 174.375 176.300 -0.271 0.000 1.091 146 R CA -1.159 54.789 56.100 -0.252 0.000 0.927 146 R CB 3.945 34.180 30.300 -0.108 0.000 1.240 146 R HN -0.049 7.968 8.270 -0.422 0.000 0.449 147 Y N 1.422 121.706 120.300 -0.026 0.000 2.596 147 Y HA 0.636 nan 4.550 nan 0.000 0.326 147 Y C -0.584 175.316 175.900 0.001 0.000 1.167 147 Y CA -1.504 56.594 58.100 -0.003 0.000 1.246 147 Y CB 1.867 40.334 38.460 0.012 0.000 1.347 147 Y HN 0.476 8.823 8.280 0.310 0.119 0.515 148 R N -3.129 117.491 120.500 0.200 0.000 2.725 148 R HA 0.248 nan 4.340 nan 0.000 0.254 148 R C -2.586 173.764 176.300 0.083 0.000 1.076 148 R CA -0.269 55.892 56.100 0.102 0.000 0.940 148 R CB 3.013 33.353 30.300 0.067 0.000 1.260 148 R HN 0.307 8.727 8.270 0.249 0.000 0.466 149 I N 2.808 123.404 120.570 0.044 0.000 2.406 149 I HA 0.239 nan 4.170 nan 0.000 0.293 149 I C 1.203 177.338 176.117 0.030 0.000 1.101 149 I CA -0.496 60.818 61.300 0.024 0.000 1.334 149 I CB -2.252 35.749 38.000 0.001 0.000 1.421 149 I HN 0.240 8.471 8.210 0.035 0.000 0.513 150 V N 8.709 128.645 119.914 0.037 0.000 2.427 150 V HA -0.175 nan 4.120 nan 0.000 0.248 150 V C 0.046 176.157 176.094 0.027 0.000 1.051 150 V CA 2.251 64.573 62.300 0.036 0.000 1.048 150 V CB 0.188 32.039 31.823 0.047 0.000 0.666 150 V HN 0.576 8.792 8.190 0.042 0.000 0.456 151 S N -4.270 111.441 115.700 0.019 0.000 2.671 151 S HA 0.329 nan 4.470 nan 0.000 0.277 151 S C -2.502 172.108 174.600 0.015 0.000 1.165 151 S CA -0.714 57.499 58.200 0.022 0.000 0.822 151 S CB 2.838 66.052 63.200 0.024 0.000 1.150 151 S HN -0.636 7.680 8.310 0.010 0.000 0.479 152 Q N 0.074 119.898 119.800 0.039 0.000 2.268 152 Q HA 0.345 nan 4.340 nan 0.000 0.266 152 Q C -2.358 173.711 176.000 0.115 0.000 1.006 152 Q CA -0.978 54.863 55.803 0.063 0.000 0.824 152 Q CB 2.827 31.620 28.738 0.092 0.000 1.306 152 Q HN 0.204 8.502 8.270 0.047 0.000 0.424 153 A N 6.094 129.003 122.820 0.148 0.000 2.402 153 A HA 0.563 nan 4.320 nan 0.000 0.291 153 A C -2.920 174.766 177.584 0.171 0.000 1.051 153 A CA -2.986 49.136 52.037 0.142 0.000 0.716 153 A CB 1.844 20.883 19.000 0.065 0.000 1.223 153 A HN 0.113 8.343 8.150 0.134 0.000 0.425 154 P HA 0.102 nan 4.420 nan 0.000 0.318 154 P C -0.789 176.664 177.300 0.254 0.000 1.309 154 P CA -0.528 62.639 63.100 0.112 0.000 0.736 154 P CB 1.043 32.747 31.700 0.007 0.000 1.440 155 S N -3.656 112.152 115.700 0.179 0.000 2.558 155 S HA 0.195 nan 4.470 nan 0.000 0.238 155 S C -1.396 173.293 174.600 0.149 0.000 1.183 155 S CA -0.646 57.661 58.200 0.179 0.000 1.185 155 S CB 0.980 64.245 63.200 0.108 0.000 1.003 155 S HN -0.231 8.147 8.310 0.114 0.000 0.478 156 T N -2.021 112.646 114.554 0.188 0.000 2.916 156 T HA 0.299 nan 4.350 nan 0.000 0.298 156 T C -0.937 173.866 174.700 0.172 0.000 1.031 156 T CA -2.926 59.250 62.100 0.127 0.000 0.993 156 T CB 1.758 70.666 68.868 0.066 0.000 1.045 156 T HN -0.516 7.884 8.240 0.266 0.000 0.454 157 P HA -0.213 nan 4.420 nan 0.000 0.214 157 P C -1.088 176.246 177.300 0.056 0.000 1.164 157 P CA 1.977 65.114 63.100 0.062 0.000 0.942 157 P CB 0.327 32.048 31.700 0.035 0.000 0.791 158 S N -3.691 112.040 115.700 0.052 0.000 2.565 158 S HA 0.223 nan 4.470 nan 0.000 0.269 158 S C -2.567 172.057 174.600 0.040 0.000 1.153 158 S CA -2.042 56.184 58.200 0.042 0.000 0.835 158 S CB 1.816 65.027 63.200 0.018 0.000 1.122 158 S HN -0.439 7.898 8.310 0.044 0.000 0.462 159 P HA 0.081 nan 4.420 nan 0.000 0.288 159 P C -1.331 175.973 177.300 0.007 0.000 1.291 159 P CA -0.169 62.958 63.100 0.046 0.000 0.766 159 P CB 0.749 32.482 31.700 0.055 0.000 1.242 160 N N -5.263 113.449 118.700 0.019 0.000 2.782 160 N HA -0.381 nan 4.740 nan 0.000 0.251 160 N C 0.513 175.988 175.510 -0.058 0.000 1.101 160 N CA 1.330 54.378 53.050 -0.004 0.000 0.764 160 N CB -1.420 37.059 38.487 -0.013 0.000 1.122 160 N HN 0.200 8.684 8.380 0.047 -0.076 0.561 161 M N -3.618 115.920 119.600 -0.103 0.000 2.200 161 M HA -0.236 nan 4.480 nan 0.000 0.265 161 M C -0.029 175.932 176.300 -0.564 0.000 1.066 161 M CA 2.841 57.909 55.300 -0.387 0.000 1.127 161 M CB 0.705 32.909 32.600 -0.660 0.000 1.379 161 M HN -0.648 7.819 8.290 -0.017 -0.188 0.420 162 F N -3.796 116.059 119.950 -0.160 0.000 2.656 162 F HA 0.516 nan 4.527 nan 0.000 0.394 162 F C -0.548 175.178 175.800 -0.123 0.000 1.168 162 F CA -1.518 56.391 58.000 -0.152 0.000 1.135 162 F CB 2.124 41.022 39.000 -0.170 0.000 1.480 162 F HN -0.914 7.508 8.300 0.202 0.000 0.500 163 T N -0.314 114.299 114.554 0.098 0.000 3.559 163 T HA 0.203 nan 4.350 nan 0.000 0.391 163 T C -2.460 172.215 174.700 -0.041 0.000 1.522 163 T CA 0.058 62.161 62.100 0.006 0.000 1.159 163 T CB 1.101 69.949 68.868 -0.032 0.000 1.384 163 T HN 0.142 8.460 8.240 0.131 0.000 0.475 164 I N 5.820 126.364 120.570 -0.043 0.000 2.437 164 I HA 0.280 nan 4.170 nan 0.000 0.298 164 I C -1.250 174.842 176.117 -0.043 0.000 0.984 164 I CA -1.707 59.545 61.300 -0.080 0.000 1.214 164 I CB 2.203 40.142 38.000 -0.102 0.000 1.365 164 I HN 0.269 8.468 8.210 -0.018 0.000 0.469 165 N N 5.721 124.387 118.700 -0.057 0.000 2.416 165 N HA -0.160 nan 4.740 nan 0.000 0.271 165 N C 1.008 176.556 175.510 0.063 0.000 1.245 165 N CA 0.416 53.462 53.050 -0.007 0.000 0.940 165 N CB -0.081 38.403 38.487 -0.004 0.000 1.175 165 N HN -0.091 8.230 8.380 -0.099 0.000 0.483 166 N N 6.321 125.067 118.700 0.076 0.000 2.182 166 N HA -0.481 nan 4.740 nan 0.000 0.200 166 N C 1.220 176.840 175.510 0.184 0.000 0.989 166 N CA 3.570 56.691 53.050 0.118 0.000 0.907 166 N CB 0.036 38.553 38.487 0.051 0.000 1.048 166 N HN 0.416 8.821 8.380 0.041 0.000 0.494 167 E N -2.771 117.516 120.200 0.145 0.000 2.132 167 E HA 0.000 nan 4.350 nan 0.000 0.193 167 E C 1.901 178.644 176.600 0.238 0.000 0.951 167 E CA 2.031 58.516 56.400 0.141 0.000 0.843 167 E CB 0.656 30.396 29.700 0.068 0.000 0.807 167 E HN -0.062 8.538 8.360 0.102 -0.179 0.467 168 T N -3.983 110.669 114.554 0.164 0.000 2.612 168 T HA -0.099 nan 4.350 nan 0.000 0.251 168 T C 1.421 176.140 174.700 0.032 0.000 1.090 168 T CA 3.061 65.230 62.100 0.114 0.000 1.198 168 T CB 0.645 69.553 68.868 0.066 0.000 0.878 168 T HN 0.343 9.143 8.240 0.119 -0.488 0.401 169 G N 0.399 109.092 108.800 -0.178 0.000 3.382 169 G HA2 -0.158 nan 3.960 nan 0.000 0.214 169 G HA3 -0.158 nan 3.960 nan 0.000 0.214 169 G C -1.407 173.296 174.900 -0.329 0.000 1.025 169 G CA -0.155 44.620 45.100 -0.541 0.000 0.869 169 G HN -0.240 7.987 8.290 -0.104 0.000 0.458 170 D N 4.526 124.850 120.400 -0.127 0.000 2.433 170 D HA -0.151 nan 4.640 nan 0.000 0.274 170 D C 0.237 176.463 176.300 -0.123 0.000 1.344 170 D CA 0.598 54.583 54.000 -0.025 0.000 0.989 170 D CB -1.372 39.560 40.800 0.219 0.000 1.116 170 D HN -0.600 7.725 8.370 -0.073 0.000 0.533 171 I N 3.580 124.065 120.570 -0.142 0.000 2.754 171 I HA 0.152 nan 4.170 nan 0.000 0.285 171 I C -0.242 175.779 176.117 -0.161 0.000 1.166 171 I CA 0.564 61.779 61.300 -0.143 0.000 1.417 171 I CB 0.094 38.016 38.000 -0.129 0.000 1.382 171 I HN 0.018 8.148 8.210 -0.133 0.000 0.588 172 I N 5.849 126.324 120.570 -0.157 0.000 2.619 172 I HA 0.329 nan 4.170 nan 0.000 0.292 172 I C -1.464 174.614 176.117 -0.065 0.000 1.100 172 I CA -1.636 59.535 61.300 -0.216 0.000 1.043 172 I CB 4.813 42.559 38.000 -0.423 0.000 1.239 172 I HN 0.690 8.836 8.210 -0.105 0.000 0.420 173 T N 4.052 118.564 114.554 -0.071 0.000 2.761 173 T HA 0.339 nan 4.350 nan 0.000 0.296 173 T C 0.620 175.189 174.700 -0.219 0.000 0.934 173 T CA -0.981 60.985 62.100 -0.224 0.000 1.091 173 T CB -0.356 68.362 68.868 -0.251 0.000 0.896 173 T HN 0.233 8.433 8.240 -0.067 0.000 0.515 174 V N -2.807 116.961 119.914 -0.244 0.000 2.988 174 V HA 0.607 nan 4.120 nan 0.000 0.356 174 V C -1.223 174.765 176.094 -0.175 0.000 1.380 174 V CA -1.510 60.688 62.300 -0.170 0.000 1.184 174 V CB -1.056 30.694 31.823 -0.123 0.000 1.204 174 V HN 0.605 8.500 8.190 -0.309 0.110 0.530 175 A N 0.263 122.939 122.820 -0.239 0.000 2.497 175 A HA 0.340 nan 4.320 nan 0.000 0.280 175 A C -0.983 176.482 177.584 -0.199 0.000 1.065 175 A CA -0.208 51.707 52.037 -0.203 0.000 0.781 175 A CB 1.786 20.652 19.000 -0.223 0.000 1.289 175 A HN -0.743 7.157 8.150 -0.315 0.062 0.415 176 A N 2.814 125.558 122.820 -0.126 0.000 2.475 176 A HA 0.026 nan 4.320 nan 0.000 0.239 176 A C 0.583 178.118 177.584 -0.082 0.000 1.087 176 A CA 0.642 52.622 52.037 -0.094 0.000 0.779 176 A CB 0.225 19.189 19.000 -0.060 0.000 1.036 176 A HN 0.083 8.170 8.150 -0.104 0.000 0.506 177 G N -1.334 107.435 108.800 -0.052 0.000 2.131 177 G HA2 -0.193 nan 3.960 nan 0.000 0.201 177 G HA3 -0.193 nan 3.960 nan 0.000 0.201 177 G C -0.374 174.529 174.900 0.005 0.000 1.000 177 G CA -0.495 44.592 45.100 -0.022 0.000 0.680 177 G HN 0.413 8.675 8.290 -0.046 0.000 0.514 178 L N 0.683 121.906 121.223 0.000 0.000 2.536 178 L HA -0.169 nan 4.340 nan 0.000 0.282 178 L C -1.057 175.864 176.870 0.085 0.000 1.174 178 L CA -0.106 54.777 54.840 0.072 0.000 0.989 178 L CB -0.736 41.357 42.059 0.056 0.000 1.311 178 L HN -0.150 8.062 8.230 -0.030 0.000 0.455 179 D N 4.371 124.826 120.400 0.092 0.000 2.428 179 D HA 0.277 nan 4.640 nan 0.000 0.221 179 D C -0.171 176.155 176.300 0.043 0.000 1.123 179 D CA -0.714 53.318 54.000 0.054 0.000 0.869 179 D CB 0.607 41.428 40.800 0.036 0.000 1.032 179 D HN -0.213 8.229 8.370 0.119 0.000 0.506 180 R N 3.861 124.385 120.500 0.040 0.000 2.226 180 R HA -0.353 nan 4.340 nan 0.000 0.246 180 R C 0.634 176.935 176.300 0.001 0.000 1.161 180 R CA 2.650 58.764 56.100 0.023 0.000 0.997 180 R CB -1.461 28.854 30.300 0.025 0.000 0.870 180 R HN 0.649 8.946 8.270 0.045 0.000 0.465 181 E N -1.130 119.072 120.200 0.003 0.000 2.075 181 E HA -0.114 nan 4.350 nan 0.000 0.190 181 E C 0.906 177.498 176.600 -0.014 0.000 0.969 181 E CA 0.614 57.010 56.400 -0.005 0.000 0.815 181 E CB -0.768 28.932 29.700 -0.000 0.000 0.776 181 E HN 0.194 8.503 8.360 0.012 0.057 0.457 182 K N -1.920 118.476 120.400 -0.007 0.000 2.211 182 K HA -0.049 nan 4.320 nan 0.000 0.203 182 K C 0.850 177.423 176.600 -0.046 0.000 1.050 182 K CA 1.016 57.295 56.287 -0.012 0.000 0.945 182 K CB 0.423 32.928 32.500 0.009 0.000 0.732 182 K HN -0.536 7.646 8.250 0.005 0.071 0.451 183 V N -0.384 119.485 119.914 -0.075 0.000 2.766 183 V HA 0.095 nan 4.120 nan 0.000 0.286 183 V C -1.172 174.817 176.094 -0.175 0.000 1.237 183 V CA 0.223 62.406 62.300 -0.196 0.000 0.934 183 V CB 1.646 33.228 31.823 -0.400 0.000 1.068 183 V HN 0.056 8.193 8.190 -0.041 0.028 0.451 184 Q N 3.085 122.802 119.800 -0.139 0.000 2.356 184 Q HA -0.094 nan 4.340 nan 0.000 0.205 184 Q C -1.148 174.813 176.000 -0.065 0.000 0.901 184 Q CA 0.779 56.540 55.803 -0.069 0.000 0.938 184 Q CB 1.169 29.885 28.738 -0.037 0.000 1.081 184 Q HN 0.204 8.393 8.270 -0.135 0.000 0.517 185 Q N -2.260 117.445 119.800 -0.159 0.000 2.281 185 Q HA 0.334 nan 4.340 nan 0.000 0.263 185 Q C -1.807 174.089 176.000 -0.173 0.000 0.989 185 Q CA -0.502 55.248 55.803 -0.090 0.000 0.852 185 Q CB 2.949 31.658 28.738 -0.049 0.000 1.337 185 Q HN -0.905 7.168 8.270 -0.262 0.040 0.418 186 Y N 4.762 125.069 120.300 0.011 0.000 2.409 186 Y HA 0.232 nan 4.550 nan 0.000 0.339 186 Y C -0.837 175.013 175.900 -0.082 0.000 1.033 186 Y CA -1.267 56.821 58.100 -0.020 0.000 1.094 186 Y CB 3.562 42.015 38.460 -0.012 0.000 1.210 186 Y HN 0.997 9.404 8.280 0.211 0.000 0.456 187 T N 4.276 118.887 114.554 0.095 0.000 3.060 187 T HA 0.301 nan 4.350 nan 0.000 0.367 187 T C -0.714 173.971 174.700 -0.026 0.000 1.229 187 T CA -0.739 61.367 62.100 0.011 0.000 1.104 187 T CB -0.806 68.069 68.868 0.011 0.000 1.083 187 T HN 0.983 9.194 8.240 0.141 0.114 0.524 188 L N 6.160 127.318 121.223 -0.108 0.000 2.371 188 L HA 0.394 nan 4.340 nan 0.000 0.272 188 L C -1.138 175.675 176.870 -0.095 0.000 1.124 188 L CA -0.495 54.259 54.840 -0.144 0.000 0.816 188 L CB 1.690 43.577 42.059 -0.286 0.000 1.129 188 L HN 0.879 8.929 8.230 -0.137 0.098 0.448 189 I N 3.573 124.105 120.570 -0.064 0.000 2.330 189 I HA 0.230 nan 4.170 nan 0.000 0.286 189 I C -1.241 174.854 176.117 -0.036 0.000 1.025 189 I CA -0.564 60.711 61.300 -0.042 0.000 1.197 189 I CB 0.414 38.410 38.000 -0.007 0.000 1.358 189 I HN -0.098 8.079 8.210 -0.055 0.000 0.467 190 I N 8.278 128.805 120.570 -0.072 0.000 2.331 190 I HA 0.252 nan 4.170 nan 0.000 0.292 190 I C -1.939 174.272 176.117 0.157 0.000 0.998 190 I CA -0.913 60.376 61.300 -0.018 0.000 1.267 190 I CB 0.920 38.839 38.000 -0.134 0.000 1.386 190 I HN 0.159 8.295 8.210 -0.124 0.000 0.476 191 Q N 7.427 127.378 119.800 0.252 0.000 2.301 191 Q HA 0.701 nan 4.340 nan 0.000 0.267 191 Q C -2.356 173.852 176.000 0.346 0.000 1.035 191 Q CA -2.106 53.898 55.803 0.334 0.000 0.856 191 Q CB 4.259 33.102 28.738 0.175 0.000 1.337 191 Q HN 0.452 8.833 8.270 0.184 0.000 0.450 192 A N 2.763 125.690 122.820 0.178 0.000 2.374 192 A HA 0.859 nan 4.320 nan 0.000 0.305 192 A C -2.538 174.935 177.584 -0.185 0.000 1.053 192 A CA -1.206 50.738 52.037 -0.156 0.000 0.726 192 A CB 3.408 22.078 19.000 -0.550 0.000 1.229 192 A HN 0.592 8.862 8.150 0.200 0.000 0.431 193 T N -0.236 114.200 114.554 -0.197 0.000 2.893 193 T HA 0.806 nan 4.350 nan 0.000 0.291 193 T C -1.266 173.338 174.700 -0.161 0.000 1.028 193 T CA -2.404 59.615 62.100 -0.134 0.000 0.995 193 T CB 2.851 71.677 68.868 -0.070 0.000 1.051 193 T HN 0.182 8.276 8.240 -0.244 0.000 0.470 194 D N 2.019 122.350 120.400 -0.115 0.000 2.478 194 D HA 0.339 nan 4.640 nan 0.000 0.274 194 D C 1.250 177.511 176.300 -0.066 0.000 1.234 194 D CA -2.008 51.931 54.000 -0.102 0.000 1.069 194 D CB 0.998 41.749 40.800 -0.081 0.000 1.113 194 D HN 0.191 8.509 8.370 -0.086 0.000 0.571 195 M N -4.106 115.466 119.600 -0.047 0.000 2.249 195 M HA -0.531 nan 4.480 nan 0.000 0.198 195 M C -0.426 175.835 176.300 -0.066 0.000 0.394 195 M CA 1.312 56.594 55.300 -0.030 0.000 0.427 195 M CB -2.746 29.868 32.600 0.024 0.000 1.307 195 M HN 0.375 8.635 8.290 -0.051 0.000 0.924 196 E N -5.066 115.088 120.200 -0.077 0.000 2.885 196 E HA -0.544 nan 4.350 nan 0.000 0.267 196 E C 0.486 177.034 176.600 -0.087 0.000 1.100 196 E CA 1.769 58.119 56.400 -0.084 0.000 0.779 196 E CB -1.451 28.206 29.700 -0.072 0.000 1.383 196 E HN 0.146 8.448 8.360 -0.079 0.010 0.443 197 G N -5.789 102.959 108.800 -0.086 0.000 2.284 197 G HA2 -0.366 nan 3.960 nan 0.000 0.201 197 G HA3 -0.366 nan 3.960 nan 0.000 0.201 197 G C -0.422 174.435 174.900 -0.072 0.000 0.998 197 G CA -0.317 44.739 45.100 -0.074 0.000 0.651 197 G HN -0.035 8.029 8.290 -0.083 0.176 0.489 198 N N 4.157 122.794 118.700 -0.105 0.000 2.276 198 N HA -0.073 nan 4.740 nan 0.000 0.279 198 N C -1.579 173.918 175.510 -0.021 0.000 1.379 198 N CA 0.208 53.175 53.050 -0.138 0.000 0.886 198 N CB 0.040 38.352 38.487 -0.293 0.000 1.199 198 N HN -0.239 8.070 8.380 -0.117 0.000 0.493 199 P HA -0.079 nan 4.420 nan 0.000 0.235 199 P C -1.091 176.255 177.300 0.077 0.000 1.720 199 P CA 0.386 63.504 63.100 0.030 0.000 1.003 199 P CB -1.497 30.211 31.700 0.014 0.000 1.968 200 T N -0.880 113.745 114.554 0.118 0.000 4.132 200 T HA -0.201 nan 4.350 nan 0.000 0.337 200 T C 0.049 174.855 174.700 0.177 0.000 1.192 200 T CA 0.059 62.241 62.100 0.136 0.000 1.665 200 T CB -0.354 68.611 68.868 0.162 0.000 0.895 200 T HN -0.040 8.215 8.240 0.109 0.051 0.558 201 Y N 1.505 121.799 120.300 -0.010 0.000 2.036 201 Y HA -0.093 nan 4.550 nan 0.000 0.273 201 Y C 1.103 176.994 175.900 -0.016 0.000 1.135 201 Y CA 1.356 59.449 58.100 -0.012 0.000 1.106 201 Y CB 0.027 38.478 38.460 -0.014 0.000 0.976 201 Y HN 0.031 8.665 8.280 0.591 0.000 0.483 202 G N -3.682 105.225 108.800 0.179 0.000 2.544 202 G HA2 0.103 nan 3.960 nan 0.000 0.242 202 G HA3 0.103 nan 3.960 nan 0.000 0.242 202 G C -2.247 172.678 174.900 0.040 0.000 1.247 202 G CA -0.072 45.068 45.100 0.067 0.000 0.840 202 G HN -0.570 7.834 8.290 0.189 0.000 0.578 203 L N 0.343 121.573 121.223 0.012 0.000 2.387 203 L HA 0.426 nan 4.340 nan 0.000 0.266 203 L C -0.851 176.010 176.870 -0.015 0.000 1.059 203 L CA -1.116 53.727 54.840 0.004 0.000 0.801 203 L CB 1.691 43.750 42.059 -0.000 0.000 1.223 203 L HN 0.641 9.221 8.230 0.004 -0.348 0.456 204 S N -2.666 113.031 115.700 -0.004 0.000 2.638 204 S HA 0.673 nan 4.470 nan 0.000 0.274 204 S C -1.744 172.870 174.600 0.023 0.000 1.157 204 S CA -1.312 56.882 58.200 -0.010 0.000 0.826 204 S CB 2.584 65.791 63.200 0.012 0.000 1.139 204 S HN -0.219 8.097 8.310 0.010 0.000 0.474 205 N N -2.091 116.638 118.700 0.049 0.000 2.647 205 N HA 0.428 nan 4.740 nan 0.000 0.266 205 N C -2.251 173.502 175.510 0.405 0.000 1.373 205 N CA -0.338 52.816 53.050 0.174 0.000 0.807 205 N CB 4.968 43.536 38.487 0.135 0.000 1.513 205 N HN 0.460 8.848 8.380 0.013 0.000 0.505 206 T N -4.369 110.462 114.554 0.461 0.000 2.901 206 T HA 0.920 nan 4.350 nan 0.000 0.293 206 T C -1.856 172.895 174.700 0.084 0.000 1.084 206 T CA -2.331 59.981 62.100 0.355 0.000 1.008 206 T CB 2.409 71.370 68.868 0.155 0.000 1.170 206 T HN -0.038 8.419 8.240 0.363 0.000 0.509 207 A N -0.530 122.133 122.820 -0.262 0.000 2.581 207 A HA 0.562 nan 4.320 nan 0.000 0.290 207 A C -1.958 175.520 177.584 -0.176 0.000 1.119 207 A CA -0.601 51.226 52.037 -0.350 0.000 0.670 207 A CB 2.892 21.327 19.000 -0.942 0.000 1.280 207 A HN 0.060 8.103 8.150 -0.178 0.000 0.425 208 T N -4.509 110.013 114.554 -0.053 0.000 2.824 208 T HA 0.616 nan 4.350 nan 0.000 0.282 208 T C -1.519 173.195 174.700 0.023 0.000 0.993 208 T CA -2.245 59.838 62.100 -0.029 0.000 0.967 208 T CB 1.773 70.634 68.868 -0.012 0.000 0.960 208 T HN -0.086 8.164 8.240 0.017 0.000 0.441 209 A N 3.835 126.629 122.820 -0.045 0.000 2.690 209 A HA 0.595 nan 4.320 nan 0.000 0.342 209 A C -0.979 176.566 177.584 -0.066 0.000 1.410 209 A CA -1.492 50.516 52.037 -0.048 0.000 0.958 209 A CB 0.462 19.363 19.000 -0.166 0.000 1.153 209 A HN 1.218 9.190 8.150 -0.088 0.126 0.497 210 V N 4.830 124.738 119.914 -0.010 0.000 2.302 210 V HA 0.039 nan 4.120 nan 0.000 0.244 210 V C -0.983 175.108 176.094 -0.005 0.000 1.160 210 V CA -0.156 62.138 62.300 -0.010 0.000 1.127 210 V CB -1.795 30.029 31.823 0.001 0.000 1.253 210 V HN 0.512 8.719 8.190 0.029 0.000 0.496 211 I N 7.692 128.242 120.570 -0.033 0.000 2.441 211 I HA 0.162 nan 4.170 nan 0.000 0.287 211 I C -0.402 175.773 176.117 0.097 0.000 1.049 211 I CA -0.633 60.666 61.300 -0.001 0.000 1.381 211 I CB -0.099 37.829 38.000 -0.120 0.000 1.409 211 I HN -0.277 7.874 8.210 -0.074 0.014 0.523 212 T N 8.079 122.691 114.554 0.096 0.000 2.888 212 T HA 0.590 nan 4.350 nan 0.000 0.284 212 T C -0.940 173.836 174.700 0.126 0.000 1.017 212 T CA -1.371 60.788 62.100 0.098 0.000 1.022 212 T CB 1.616 70.516 68.868 0.054 0.000 1.013 212 T HN 0.347 8.584 8.240 0.078 0.050 0.465 213 V N 3.319 123.304 119.914 0.118 0.000 2.304 213 V HA 0.402 nan 4.120 nan 0.000 0.262 213 V C 0.595 176.731 176.094 0.070 0.000 1.061 213 V CA -1.106 61.264 62.300 0.118 0.000 0.872 213 V CB -1.654 30.246 31.823 0.128 0.000 1.077 213 V HN 0.429 8.672 8.190 0.088 0.000 0.480 214 T N 6.215 120.808 114.554 0.065 0.000 2.856 214 T HA 0.031 nan 4.350 nan 0.000 0.306 214 T C 0.075 174.798 174.700 0.038 0.000 1.062 214 T CA -1.356 60.771 62.100 0.045 0.000 1.083 214 T CB 0.679 69.573 68.868 0.042 0.000 0.984 214 T HN 0.445 8.731 8.240 0.077 0.000 0.542 215 D N 0.000 120.416 120.400 0.027 0.000 6.856 215 D HA 0.000 nan 4.640 nan 0.000 0.175 215 D CA 0.000 54.013 54.000 0.022 0.000 0.868 215 D CB 0.000 40.810 40.800 0.016 0.000 0.688 215 D HN 0.000 8.385 8.370 0.025 0.000 0.683