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 3k7s_1_C DATA FIRST_RESID 1 DATA SEQUENCE MTRRVAIGTD HPAFAIHENL ILYVKEAGDE FVPVYCGPKT AESVDYPDFA DATA SEQUENCE SRVAEMVARK EVEFGVLACG SGIGMSIAAN KVPGVRAALC HDHYTAAMSR DATA SEQUENCE IHNDANIVCV GERTTGVEVI REIIITFLQT PFSGEERHVR RIEKIRAIEA DATA SEQUENCE SH 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.266 176.300 -0.057 0.000 1.140 1 M CA 0.000 55.280 55.300 -0.034 0.000 0.988 1 M CB 0.000 32.581 32.600 -0.032 0.000 1.302 2 T N 0.425 114.948 114.554 -0.053 0.000 2.754 2 T HA 0.652 5.003 4.350 0.002 0.000 0.286 2 T C -0.014 174.653 174.700 -0.055 0.000 0.997 2 T CA -0.446 61.606 62.100 -0.080 0.000 0.982 2 T CB 1.243 70.082 68.868 -0.049 0.000 1.027 2 T HN 0.518 nan 8.240 nan 0.000 0.529 3 R N 0.801 121.265 120.500 -0.059 0.000 2.451 3 R HA 0.418 4.760 4.340 0.002 0.000 0.307 3 R C -0.293 176.127 176.300 0.200 0.000 0.965 3 R CA -0.729 55.410 56.100 0.065 0.000 0.865 3 R CB 1.674 32.034 30.300 0.100 0.000 1.174 3 R HN 0.559 nan 8.270 nan 0.000 0.455 4 R N 1.611 122.210 120.500 0.164 0.000 2.390 4 R HA 0.337 4.678 4.340 0.002 0.000 0.291 4 R C -0.470 175.985 176.300 0.259 0.000 1.070 4 R CA -0.475 55.732 56.100 0.179 0.000 1.014 4 R CB 1.154 31.519 30.300 0.109 0.000 1.007 4 R HN 0.216 nan 8.270 nan 0.000 0.466 5 V N 2.482 122.552 119.914 0.261 0.000 2.419 5 V HA 0.321 4.442 4.120 0.002 0.000 0.287 5 V C -0.034 176.179 176.094 0.197 0.000 1.017 5 V CA -0.954 61.517 62.300 0.284 0.000 0.844 5 V CB 1.439 33.438 31.823 0.293 0.000 1.011 5 V HN 0.930 nan 8.190 nan 0.000 0.429 6 A N 6.392 129.314 122.820 0.170 0.000 2.401 6 A HA 0.808 5.130 4.320 0.002 0.000 0.259 6 A C -0.383 177.273 177.584 0.120 0.000 1.103 6 A CA -0.074 52.038 52.037 0.125 0.000 0.789 6 A CB 0.197 19.253 19.000 0.093 0.000 1.035 6 A HN 0.783 nan 8.150 nan 0.000 0.491 7 I N 1.806 122.444 120.570 0.115 0.000 2.465 7 I HA 0.598 4.769 4.170 0.002 0.000 0.291 7 I C 0.593 176.735 176.117 0.041 0.000 1.014 7 I CA -0.290 61.088 61.300 0.129 0.000 1.093 7 I CB 2.379 40.531 38.000 0.253 0.000 1.267 7 I HN 0.725 nan 8.210 nan 0.000 0.431 8 G N 2.790 111.623 108.800 0.054 0.000 2.620 8 G HA2 0.747 4.709 3.960 0.002 0.000 0.301 8 G HA3 0.747 4.709 3.960 0.002 0.000 0.301 8 G C -0.943 173.981 174.900 0.041 0.000 1.347 8 G CA -0.442 44.670 45.100 0.019 0.000 0.971 8 G HN 0.586 nan 8.290 nan 0.000 0.488 9 T N -1.573 112.950 114.554 -0.052 0.000 2.865 9 T HA 0.734 5.086 4.350 0.002 0.000 0.294 9 T C -0.711 173.874 174.700 -0.192 0.000 1.119 9 T CA -0.528 61.547 62.100 -0.041 0.000 1.007 9 T CB 2.423 71.320 68.868 0.047 0.000 1.225 9 T HN 0.639 nan 8.240 nan 0.000 0.515 10 D N -0.770 119.587 120.400 -0.071 0.000 2.541 10 D HA 0.225 4.866 4.640 0.002 0.000 0.276 10 D C 1.574 177.853 176.300 -0.035 0.000 1.190 10 D CA -0.311 53.657 54.000 -0.054 0.000 1.095 10 D CB -0.293 40.591 40.800 0.139 0.000 1.173 10 D HN 0.821 nan 8.370 nan 0.000 0.604 11 H N -1.326 117.743 119.070 -0.003 0.000 2.326 11 H HA 0.022 4.579 4.556 0.002 0.000 0.301 11 H C -1.190 174.194 175.328 0.094 0.000 1.081 11 H CA 1.360 57.420 56.048 0.021 0.000 1.334 11 H CB -2.448 27.311 29.762 -0.005 0.000 1.385 11 H HN 0.268 nan 8.280 nan 0.000 0.504 12 P HA -0.020 nan 4.420 nan 0.000 0.217 12 P C 1.374 178.670 177.300 -0.007 0.000 1.150 12 P CA 1.946 64.984 63.100 -0.103 0.000 0.832 12 P CB -0.167 31.422 31.700 -0.184 0.000 0.787 13 A N -1.318 121.491 122.820 -0.017 0.000 2.208 13 A HA -0.004 4.318 4.320 0.002 0.000 0.209 13 A C 1.848 179.482 177.584 0.083 0.000 1.161 13 A CA -0.023 52.024 52.037 0.018 0.000 0.782 13 A CB -1.613 17.386 19.000 -0.001 0.000 0.816 13 A HN 0.098 nan 8.150 nan 0.000 0.477 14 F N 1.433 121.380 119.950 -0.006 0.000 2.161 14 F HA -0.148 4.381 4.527 0.002 0.000 0.300 14 F C 2.292 178.168 175.800 0.126 0.000 1.089 14 F CA 1.081 59.103 58.000 0.037 0.000 1.282 14 F CB -0.352 38.636 39.000 -0.020 0.000 1.010 14 F HN 0.260 nan 8.300 nan 0.000 0.485 15 A N 1.083 123.903 122.820 -0.000 0.000 1.986 15 A HA -0.183 4.139 4.320 0.002 0.000 0.220 15 A C 2.030 179.503 177.584 -0.184 0.000 1.171 15 A CA 1.992 53.971 52.037 -0.096 0.000 0.640 15 A CB -1.418 17.586 19.000 0.006 0.000 0.811 15 A HN 0.702 nan 8.150 nan 0.000 0.451 16 I N -3.256 117.229 120.570 -0.142 0.000 3.927 16 I HA 0.244 4.416 4.170 0.002 0.000 0.332 16 I C 1.426 177.404 176.117 -0.232 0.000 1.485 16 I CA 0.459 61.656 61.300 -0.172 0.000 1.131 16 I CB -0.543 37.412 38.000 -0.076 0.000 1.092 16 I HN 0.416 nan 8.210 nan 0.000 0.410 17 H N 0.574 119.439 119.070 -0.342 0.000 2.387 17 H HA -0.011 4.546 4.556 0.002 0.000 0.299 17 H C 1.575 176.653 175.328 -0.417 0.000 1.090 17 H CA 1.715 57.562 56.048 -0.335 0.000 1.332 17 H CB -0.227 29.305 29.762 -0.383 0.000 1.386 17 H HN 0.467 nan 8.280 nan 0.000 0.516 18 E N 0.663 120.222 120.200 -1.069 0.000 2.106 18 E HA -0.144 4.208 4.350 0.002 0.000 0.192 18 E C 1.878 178.143 176.600 -0.558 0.000 0.984 18 E CA 0.796 56.730 56.400 -0.776 0.000 0.806 18 E CB -0.050 29.228 29.700 -0.703 0.000 0.750 18 E HN 0.639 nan 8.360 nan 0.000 0.458 19 N N 0.979 119.340 118.700 -0.565 0.000 2.061 19 N HA -0.186 4.556 4.740 0.002 0.000 0.193 19 N C 2.103 176.969 175.510 -1.073 0.000 1.030 19 N CA 1.071 53.620 53.050 -0.836 0.000 0.856 19 N CB -0.247 37.878 38.487 -0.603 0.000 1.023 19 N HN 0.151 nan 8.380 nan 0.000 0.424 20 L N 1.186 122.087 121.223 -0.537 0.000 2.017 20 L HA -0.147 4.194 4.340 0.002 0.000 0.208 20 L C 2.409 179.163 176.870 -0.193 0.000 1.073 20 L CA 0.976 55.663 54.840 -0.255 0.000 0.745 20 L CB -0.508 41.517 42.059 -0.056 0.000 0.894 20 L HN 0.128 nan 8.230 nan 0.000 0.432 21 I N -0.360 120.086 120.570 -0.208 0.000 2.163 21 I HA -0.332 3.840 4.170 0.002 0.000 0.243 21 I C 2.546 178.587 176.117 -0.128 0.000 1.085 21 I CA 1.206 62.432 61.300 -0.122 0.000 1.347 21 I CB -0.303 37.606 38.000 -0.152 0.000 1.044 21 I HN 0.223 nan 8.210 nan 0.000 0.408 22 L N 0.216 121.290 121.223 -0.247 0.000 2.042 22 L HA -0.249 4.092 4.340 0.002 0.000 0.210 22 L C 2.410 179.270 176.870 -0.017 0.000 1.076 22 L CA 2.033 56.771 54.840 -0.170 0.000 0.749 22 L CB -0.832 41.073 42.059 -0.258 0.000 0.893 22 L HN 0.157 nan 8.230 nan 0.000 0.432 23 Y N -1.087 119.184 120.300 -0.049 0.000 2.242 23 Y HA -0.100 4.451 4.550 0.002 0.000 0.291 23 Y C 2.629 178.493 175.900 -0.060 0.000 1.137 23 Y CA 0.874 58.942 58.100 -0.053 0.000 1.181 23 Y CB -1.433 36.989 38.460 -0.064 0.000 0.989 23 Y HN 0.008 nan 8.280 nan 0.000 0.527 24 V N 0.366 120.333 119.914 0.089 0.000 2.295 24 V HA -0.314 3.808 4.120 0.002 0.000 0.246 24 V C 2.218 178.358 176.094 0.076 0.000 1.049 24 V CA 2.051 64.369 62.300 0.030 0.000 1.024 24 V CB -0.589 31.269 31.823 0.059 0.000 0.648 24 V HN 0.331 nan 8.190 nan 0.000 0.447 25 K N -0.208 120.248 120.400 0.094 0.000 2.097 25 K HA -0.196 4.125 4.320 0.002 0.000 0.206 25 K C 2.101 178.771 176.600 0.117 0.000 1.049 25 K CA 1.626 57.981 56.287 0.115 0.000 0.933 25 K CB -0.216 32.326 32.500 0.070 0.000 0.717 25 K HN 0.543 nan 8.250 nan 0.000 0.442 26 E N 0.354 120.613 120.200 0.097 0.000 2.265 26 E HA -0.147 4.204 4.350 0.002 0.000 0.196 26 E C 1.865 178.507 176.600 0.071 0.000 0.996 26 E CA 0.700 57.151 56.400 0.085 0.000 0.832 26 E CB -0.034 29.724 29.700 0.096 0.000 0.756 26 E HN 0.335 nan 8.360 nan 0.000 0.491 27 A N 1.068 123.913 122.820 0.042 0.000 2.067 27 A HA 0.117 4.439 4.320 0.002 0.000 0.219 27 A C 1.102 178.824 177.584 0.231 0.000 1.158 27 A CA 1.262 53.288 52.037 -0.018 0.000 0.661 27 A CB 0.017 18.776 19.000 -0.401 0.000 0.801 27 A HN 0.296 nan 8.150 nan 0.000 0.452 28 G N -2.015 106.988 108.800 0.339 0.000 2.352 28 G HA2 0.270 4.232 3.960 0.002 0.000 0.303 28 G HA3 0.270 4.232 3.960 0.002 0.000 0.303 28 G C -0.638 174.413 174.900 0.251 0.000 1.593 28 G CA 0.023 45.314 45.100 0.319 0.000 0.963 28 G HN -0.110 nan 8.290 nan 0.000 0.685 29 D N 0.163 120.629 120.400 0.111 0.000 2.263 29 D HA -0.068 4.573 4.640 0.002 0.000 0.208 29 D C 2.353 178.655 176.300 0.004 0.000 0.971 29 D CA 1.322 55.358 54.000 0.061 0.000 0.867 29 D CB 0.274 41.094 40.800 0.032 0.000 0.929 29 D HN 0.685 nan 8.370 nan 0.000 0.492 30 E N 0.206 120.341 120.200 -0.108 0.000 2.427 30 E HA -0.140 4.212 4.350 0.002 0.000 0.196 30 E C -0.142 176.238 176.600 -0.366 0.000 1.028 30 E CA 0.166 56.398 56.400 -0.280 0.000 0.864 30 E CB -0.337 29.109 29.700 -0.424 0.000 0.813 30 E HN 0.171 nan 8.360 nan 0.000 0.514 31 F N 1.247 121.239 119.950 0.071 0.000 2.405 31 F HA 0.300 4.828 4.527 0.003 0.000 0.355 31 F C -0.029 175.819 175.800 0.081 0.000 1.121 31 F CA -1.006 57.049 58.000 0.092 0.000 1.112 31 F CB 1.766 40.817 39.000 0.085 0.000 1.126 31 F HN -0.317 nan 8.300 nan 0.000 0.481 32 V N 5.708 125.769 119.914 0.245 0.000 2.334 32 V HA 0.349 4.470 4.120 0.002 0.000 0.281 32 V C -2.153 174.048 176.094 0.179 0.000 1.016 32 V CA -2.024 60.377 62.300 0.168 0.000 0.832 32 V CB 1.205 33.095 31.823 0.113 0.000 0.999 32 V HN 0.483 nan 8.190 nan 0.000 0.439 33 P HA 0.227 nan 4.420 nan 0.000 0.276 33 P C -0.746 176.644 177.300 0.149 0.000 1.230 33 P CA -0.079 63.112 63.100 0.152 0.000 0.776 33 P CB 1.527 33.299 31.700 0.121 0.000 0.888 34 V N 5.029 125.039 119.914 0.160 0.000 2.325 34 V HA 0.141 4.263 4.120 0.002 0.000 0.280 34 V C -0.323 175.879 176.094 0.180 0.000 1.016 34 V CA -0.769 61.621 62.300 0.149 0.000 0.818 34 V CB 0.379 32.270 31.823 0.113 0.000 1.019 34 V HN 0.440 nan 8.190 nan 0.000 0.434 35 Y N 5.527 125.879 120.300 0.086 0.000 2.393 35 Y HA 0.380 4.931 4.550 0.002 0.000 0.338 35 Y C 0.919 176.881 175.900 0.104 0.000 1.029 35 Y CA -0.697 57.461 58.100 0.097 0.000 1.239 35 Y CB 0.904 39.430 38.460 0.111 0.000 1.170 35 Y HN 0.774 nan 8.280 nan 0.000 0.515 36 C N 3.832 122.826 119.300 -0.510 0.000 3.144 36 C HA 0.722 5.183 4.460 0.002 0.000 0.253 36 C C 0.903 175.675 174.990 -0.363 0.000 2.010 36 C CA -0.314 58.498 59.018 -0.343 0.000 1.698 36 C CB -1.048 26.643 27.740 -0.081 0.000 3.346 36 C HN 1.012 nan 8.230 nan 0.000 0.449 37 G N 1.765 109.888 108.800 -1.129 0.000 2.525 37 G HA2 0.699 4.660 3.960 0.002 0.000 0.287 37 G HA3 0.699 4.660 3.960 0.002 0.000 0.287 37 G C -2.550 172.126 174.900 -0.374 0.000 1.350 37 G CA -1.021 43.666 45.100 -0.688 0.000 1.039 37 G HN 0.328 nan 8.290 nan 0.000 0.513 38 P HA 0.279 nan 4.420 nan 0.000 0.276 38 P C -0.394 176.891 177.300 -0.024 0.000 1.261 38 P CA -0.256 62.707 63.100 -0.228 0.000 0.800 38 P CB 1.525 32.946 31.700 -0.464 0.000 1.066 39 K N -1.056 119.273 120.400 -0.117 0.000 2.355 39 K HA 0.153 4.475 4.320 0.002 0.000 0.198 39 K C 0.821 177.178 176.600 -0.405 0.000 1.039 39 K CA 0.358 56.610 56.287 -0.058 0.000 1.075 39 K CB 0.360 32.881 32.500 0.035 0.000 0.870 39 K HN 0.619 nan 8.250 nan 0.000 0.540 40 T N -4.017 110.034 114.554 -0.838 0.000 2.864 40 T HA 0.528 4.879 4.350 0.002 0.000 0.289 40 T C 0.387 174.274 174.700 -1.356 0.000 1.082 40 T CA -0.795 60.720 62.100 -0.974 0.000 1.009 40 T CB 1.900 70.542 68.868 -0.377 0.000 1.234 40 T HN -0.101 nan 8.240 nan 0.000 0.526 41 A N -0.354 122.046 122.820 -0.700 0.000 2.307 41 A HA 0.325 4.646 4.320 0.002 0.000 0.218 41 A C 0.606 178.129 177.584 -0.101 0.000 1.228 41 A CA -0.252 51.650 52.037 -0.226 0.000 0.857 41 A CB -0.833 18.229 19.000 0.104 0.000 0.897 41 A HN 0.833 nan 8.150 nan 0.000 0.495 42 E N 0.918 121.012 120.200 -0.177 0.000 2.414 42 E HA 0.160 4.512 4.350 0.002 0.000 0.263 42 E C 0.214 176.709 176.600 -0.175 0.000 1.000 42 E CA -0.171 56.147 56.400 -0.137 0.000 0.914 42 E CB 0.522 30.147 29.700 -0.125 0.000 0.948 42 E HN 0.278 nan 8.360 nan 0.000 0.444 43 S N 2.078 117.601 115.700 -0.295 0.000 2.626 43 S HA 0.094 4.566 4.470 0.002 0.000 0.303 43 S C -0.175 174.249 174.600 -0.293 0.000 1.256 43 S CA -0.570 57.254 58.200 -0.626 0.000 1.069 43 S CB -0.268 62.634 63.200 -0.497 0.000 0.807 43 S HN 0.385 nan 8.310 nan 0.000 0.500 44 V N 2.192 122.015 119.914 -0.152 0.000 3.158 44 V HA 0.713 4.834 4.120 0.002 0.000 0.311 44 V C -1.167 175.048 176.094 0.201 0.000 1.181 44 V CA -1.186 61.180 62.300 0.110 0.000 1.054 44 V CB 1.991 33.976 31.823 0.270 0.000 1.085 44 V HN 0.620 nan 8.190 nan 0.000 0.446 45 D N 0.808 121.316 120.400 0.180 0.000 2.392 45 D HA 0.328 4.970 4.640 0.002 0.000 0.228 45 D C 0.573 176.934 176.300 0.102 0.000 1.074 45 D CA -0.121 53.917 54.000 0.063 0.000 0.838 45 D CB 1.259 42.014 40.800 -0.074 0.000 1.067 45 D HN 0.816 nan 8.370 nan 0.000 0.511 46 Y N 2.516 122.935 120.300 0.199 0.000 2.181 46 Y HA -0.102 4.449 4.550 0.001 0.000 0.284 46 Y C -1.119 174.873 175.900 0.153 0.000 1.179 46 Y CA 0.936 59.149 58.100 0.188 0.000 1.179 46 Y CB -2.035 36.487 38.460 0.103 0.000 0.973 46 Y HN 0.275 nan 8.280 nan 0.000 0.519 47 P HA -0.106 nan 4.420 nan 0.000 0.218 47 P C 0.978 178.240 177.300 -0.063 0.000 1.148 47 P CA 2.014 65.035 63.100 -0.131 0.000 0.822 47 P CB 0.031 31.566 31.700 -0.275 0.000 0.784 48 D N -1.327 119.008 120.400 -0.108 0.000 2.117 48 D HA -0.123 4.519 4.640 0.002 0.000 0.197 48 D C 1.672 177.789 176.300 -0.305 0.000 0.987 48 D CA 1.245 55.105 54.000 -0.234 0.000 0.829 48 D CB -0.639 39.951 40.800 -0.350 0.000 0.961 48 D HN 0.223 nan 8.370 nan 0.000 0.460 49 F N 1.154 121.101 119.950 -0.005 0.000 2.335 49 F HA 0.123 4.651 4.527 0.002 0.000 0.296 49 F C 2.460 178.268 175.800 0.014 0.000 1.091 49 F CA 0.452 58.451 58.000 -0.002 0.000 1.399 49 F CB -0.507 38.499 39.000 0.010 0.000 1.067 49 F HN -0.118 nan 8.300 nan 0.000 0.520 50 A N -0.557 122.385 122.820 0.203 0.000 1.883 50 A HA -0.251 4.070 4.320 0.002 0.000 0.217 50 A C 2.396 180.021 177.584 0.068 0.000 1.186 50 A CA 2.198 54.317 52.037 0.137 0.000 0.624 50 A CB -1.326 17.770 19.000 0.162 0.000 0.822 50 A HN 0.326 nan 8.150 nan 0.000 0.444 51 S N -0.713 115.002 115.700 0.024 0.000 2.359 51 S HA -0.230 4.241 4.470 0.002 0.000 0.224 51 S C 2.200 176.788 174.600 -0.020 0.000 1.035 51 S CA 1.563 59.756 58.200 -0.012 0.000 1.018 51 S CB -0.408 62.763 63.200 -0.049 0.000 0.876 51 S HN 0.596 nan 8.310 nan 0.000 0.448 52 R N -0.010 120.463 120.500 -0.045 0.000 2.097 52 R HA -0.106 4.236 4.340 0.002 0.000 0.236 52 R C 2.320 178.621 176.300 0.002 0.000 1.135 52 R CA 1.985 58.059 56.100 -0.043 0.000 0.934 52 R CB -0.997 29.263 30.300 -0.067 0.000 0.846 52 R HN 0.373 nan 8.270 nan 0.000 0.431 53 V N 0.791 120.725 119.914 0.033 0.000 2.307 53 V HA -0.233 3.889 4.120 0.002 0.000 0.245 53 V C 2.466 178.586 176.094 0.044 0.000 1.045 53 V CA 1.926 64.255 62.300 0.048 0.000 1.024 53 V CB -0.762 31.102 31.823 0.068 0.000 0.651 53 V HN 0.458 nan 8.190 nan 0.000 0.449 54 A N -0.415 122.429 122.820 0.040 0.000 1.908 54 A HA -0.213 4.108 4.320 0.002 0.000 0.218 54 A C 2.192 179.789 177.584 0.022 0.000 1.181 54 A CA 1.712 53.770 52.037 0.036 0.000 0.627 54 A CB -0.434 18.587 19.000 0.034 0.000 0.818 54 A HN 0.528 nan 8.150 nan 0.000 0.445 55 E N -0.311 119.896 120.200 0.011 0.000 2.110 55 E HA -0.181 4.170 4.350 0.002 0.000 0.193 55 E C 2.063 178.666 176.600 0.006 0.000 0.988 55 E CA 1.369 57.770 56.400 0.002 0.000 0.804 55 E CB -0.450 29.245 29.700 -0.009 0.000 0.745 55 E HN 0.746 nan 8.360 nan 0.000 0.458 56 M N 0.150 119.757 119.600 0.012 0.000 2.117 56 M HA -0.144 4.337 4.480 0.002 0.000 0.262 56 M C 2.427 178.737 176.300 0.017 0.000 1.065 56 M CA 1.057 56.367 55.300 0.016 0.000 1.114 56 M CB -0.246 32.370 32.600 0.026 0.000 1.361 56 M HN -0.067 nan 8.290 nan 0.000 0.408 57 V N 0.290 120.219 119.914 0.025 0.000 2.307 57 V HA -0.237 3.885 4.120 0.002 0.000 0.245 57 V C 2.630 178.724 176.094 -0.001 0.000 1.045 57 V CA 2.016 64.327 62.300 0.018 0.000 1.024 57 V CB -1.199 30.649 31.823 0.042 0.000 0.651 57 V HN 0.519 nan 8.190 nan 0.000 0.449 58 A N -0.047 122.776 122.820 0.004 0.000 1.902 58 A HA -0.210 4.111 4.320 0.002 0.000 0.217 58 A C 2.307 179.887 177.584 -0.007 0.000 1.181 58 A CA 1.631 53.667 52.037 -0.002 0.000 0.623 58 A CB -0.486 18.516 19.000 0.003 0.000 0.818 58 A HN 0.512 nan 8.150 nan 0.000 0.443 59 R N -0.965 119.532 120.500 -0.005 0.000 2.307 59 R HA 0.031 4.372 4.340 0.002 0.000 0.199 59 R C -0.059 176.235 176.300 -0.010 0.000 1.000 59 R CA 0.728 56.824 56.100 -0.006 0.000 1.023 59 R CB -0.135 30.163 30.300 -0.004 0.000 0.908 59 R HN 0.545 nan 8.270 nan 0.000 0.473 60 K N -0.580 119.811 120.400 -0.014 0.000 3.281 60 K HA -0.244 4.078 4.320 0.002 0.000 0.295 60 K C 0.281 176.873 176.600 -0.014 0.000 1.233 60 K CA 1.065 57.338 56.287 -0.024 0.000 0.866 60 K CB -1.204 31.279 32.500 -0.029 0.000 1.265 60 K HN 0.361 nan 8.250 nan 0.000 0.482 61 E N 0.371 120.569 120.200 -0.002 0.000 2.150 61 E HA -0.095 4.256 4.350 0.002 0.000 0.193 61 E C 0.977 177.587 176.600 0.016 0.000 0.985 61 E CA 1.394 57.799 56.400 0.007 0.000 0.814 61 E CB 0.214 29.922 29.700 0.012 0.000 0.752 61 E HN 0.407 nan 8.360 nan 0.000 0.466 62 V N -2.299 117.625 119.914 0.017 0.000 3.001 62 V HA 0.274 4.395 4.120 0.002 0.000 0.314 62 V C 0.625 176.708 176.094 -0.017 0.000 1.099 62 V CA -0.846 61.474 62.300 0.032 0.000 0.989 62 V CB 2.048 33.917 31.823 0.078 0.000 1.040 62 V HN -0.058 nan 8.190 nan 0.000 0.434 63 E N 0.615 120.787 120.200 -0.047 0.000 2.122 63 E HA 0.186 4.537 4.350 0.002 0.000 0.190 63 E C -0.393 175.962 176.600 -0.408 0.000 0.977 63 E CA 0.681 56.912 56.400 -0.282 0.000 0.820 63 E CB 0.228 29.688 29.700 -0.400 0.000 0.770 63 E HN 0.665 nan 8.360 nan 0.000 0.462 64 F N -0.996 119.039 119.950 0.142 0.000 2.603 64 F HA 0.604 5.132 4.527 0.002 0.000 0.317 64 F C 0.445 176.331 175.800 0.143 0.000 1.066 64 F CA -0.659 57.452 58.000 0.185 0.000 0.941 64 F CB 2.121 41.277 39.000 0.259 0.000 1.291 64 F HN -0.131 nan 8.300 nan 0.000 0.472 65 G N 0.323 109.338 108.800 0.358 0.000 2.524 65 G HA2 0.637 4.598 3.960 0.002 0.000 0.310 65 G HA3 0.637 4.598 3.960 0.002 0.000 0.310 65 G C -2.173 172.782 174.900 0.092 0.000 1.279 65 G CA -0.834 44.377 45.100 0.186 0.000 0.974 65 G HN 0.478 nan 8.290 nan 0.000 0.484 66 V N 1.891 121.834 119.914 0.049 0.000 2.487 66 V HA 0.545 4.667 4.120 0.002 0.000 0.298 66 V C -0.346 175.750 176.094 0.002 0.000 1.028 66 V CA -0.531 61.750 62.300 -0.032 0.000 0.860 66 V CB 1.386 33.201 31.823 -0.013 0.000 0.991 66 V HN 0.595 nan 8.190 nan 0.000 0.427 67 L N 4.125 125.330 121.223 -0.030 0.000 2.386 67 L HA 0.925 5.267 4.340 0.002 0.000 0.271 67 L C -0.128 176.734 176.870 -0.013 0.000 0.993 67 L CA -0.588 54.255 54.840 0.006 0.000 0.819 67 L CB 2.154 44.226 42.059 0.021 0.000 1.294 67 L HN 0.723 nan 8.230 nan 0.000 0.414 68 A N 2.251 125.075 122.820 0.008 0.000 2.356 68 A HA 0.807 5.128 4.320 0.002 0.000 0.310 68 A C -0.437 177.134 177.584 -0.021 0.000 1.075 68 A CA -0.554 51.476 52.037 -0.011 0.000 0.746 68 A CB 1.291 20.293 19.000 0.003 0.000 1.221 68 A HN 0.910 nan 8.150 nan 0.000 0.443 69 C N -0.262 119.003 119.300 -0.060 0.000 3.327 69 C HA 0.903 5.364 4.460 0.002 0.000 0.366 69 C C 1.802 176.725 174.990 -0.111 0.000 2.438 69 C CA 0.187 59.146 59.018 -0.098 0.000 1.438 69 C CB 0.901 28.544 27.740 -0.162 0.000 2.876 69 C HN 1.177 nan 8.230 nan 0.000 0.483 70 G N 0.558 109.272 108.800 -0.143 0.000 2.476 70 G HA2 -0.083 3.879 3.960 0.002 0.000 0.218 70 G HA3 -0.083 3.879 3.960 0.002 0.000 0.218 70 G C 1.440 176.286 174.900 -0.089 0.000 1.164 70 G CA 2.014 47.047 45.100 -0.112 0.000 0.768 70 G HN 1.437 nan 8.290 nan 0.000 0.560 71 S N -2.174 113.460 115.700 -0.110 0.000 2.559 71 S HA 0.423 4.895 4.470 0.002 0.000 0.226 71 S C 1.823 176.372 174.600 -0.085 0.000 1.030 71 S CA 0.870 59.017 58.200 -0.088 0.000 0.956 71 S CB 0.647 63.791 63.200 -0.093 0.000 0.900 71 S HN 1.638 nan 8.310 nan 0.000 0.510 72 G N 1.847 110.582 108.800 -0.110 0.000 2.225 72 G HA2 -0.297 3.664 3.960 0.002 0.000 0.254 72 G HA3 -0.297 3.664 3.960 0.002 0.000 0.254 72 G C 0.710 175.544 174.900 -0.111 0.000 0.988 72 G CA 0.426 45.468 45.100 -0.096 0.000 0.625 72 G HN 0.530 nan 8.290 nan 0.000 0.527 73 I N 1.286 121.776 120.570 -0.134 0.000 2.163 73 I HA 0.032 4.204 4.170 0.002 0.000 0.240 73 I C 3.064 179.085 176.117 -0.160 0.000 1.081 73 I CA 1.676 62.906 61.300 -0.118 0.000 1.353 73 I CB -0.641 37.298 38.000 -0.102 0.000 1.054 73 I HN 0.262 nan 8.210 nan 0.000 0.407 74 G N 1.044 109.629 108.800 -0.357 0.000 2.446 74 G HA2 -0.248 3.714 3.960 0.002 0.000 0.217 74 G HA3 -0.248 3.714 3.960 0.002 0.000 0.217 74 G C 1.657 176.458 174.900 -0.165 0.000 1.168 74 G CA 0.689 45.431 45.100 -0.596 0.000 0.771 74 G HN 0.111 nan 8.290 nan 0.000 0.551 75 M N 1.108 120.622 119.600 -0.143 0.000 2.080 75 M HA -0.056 4.426 4.480 0.002 0.000 0.260 75 M C 2.804 179.124 176.300 0.035 0.000 1.068 75 M CA 1.571 56.892 55.300 0.034 0.000 1.109 75 M CB -1.370 31.233 32.600 0.005 0.000 1.342 75 M HN 0.375 nan 8.290 nan 0.000 0.405 76 S N 0.656 116.350 115.700 -0.008 0.000 2.359 76 S HA -0.128 4.344 4.470 0.002 0.000 0.224 76 S C 1.959 176.575 174.600 0.028 0.000 1.035 76 S CA 1.262 59.464 58.200 0.004 0.000 1.018 76 S CB -0.218 62.976 63.200 -0.010 0.000 0.876 76 S HN 0.408 nan 8.310 nan 0.000 0.448 77 I N 1.594 122.185 120.570 0.035 0.000 2.142 77 I HA -0.150 4.021 4.170 0.002 0.000 0.240 77 I C 2.922 179.083 176.117 0.073 0.000 1.078 77 I CA 1.238 62.569 61.300 0.053 0.000 1.343 77 I CB -0.660 37.379 38.000 0.066 0.000 1.046 77 I HN 0.418 nan 8.210 nan 0.000 0.405 78 A N 0.712 123.606 122.820 0.123 0.000 1.877 78 A HA -0.176 4.145 4.320 0.002 0.000 0.216 78 A C 2.529 180.156 177.584 0.072 0.000 1.186 78 A CA 1.987 54.093 52.037 0.115 0.000 0.620 78 A CB -0.950 18.161 19.000 0.184 0.000 0.822 78 A HN 0.448 nan 8.150 nan 0.000 0.443 79 A N 0.055 122.919 122.820 0.073 0.000 1.902 79 A HA -0.183 4.138 4.320 0.002 0.000 0.217 79 A C 1.860 179.468 177.584 0.040 0.000 1.181 79 A CA 1.644 53.713 52.037 0.054 0.000 0.623 79 A CB -0.626 18.406 19.000 0.053 0.000 0.818 79 A HN 0.537 nan 8.150 nan 0.000 0.443 80 N N -0.063 118.659 118.700 0.037 0.000 2.520 80 N HA -0.085 4.656 4.740 0.002 0.000 0.185 80 N C 1.069 176.590 175.510 0.019 0.000 1.068 80 N CA 0.695 53.762 53.050 0.028 0.000 0.911 80 N CB -0.092 38.410 38.487 0.026 0.000 0.961 80 N HN 0.308 nan 8.380 nan 0.000 0.446 81 K N 0.452 120.863 120.400 0.018 0.000 2.362 81 K HA 0.068 4.389 4.320 0.002 0.000 0.200 81 K C 0.250 176.854 176.600 0.007 0.000 1.046 81 K CA 0.096 56.387 56.287 0.006 0.000 0.952 81 K CB -0.133 32.371 32.500 0.006 0.000 0.753 81 K HN -0.007 nan 8.250 nan 0.000 0.466 82 V N 4.075 123.996 119.914 0.013 0.000 2.406 82 V HA 0.132 4.254 4.120 0.002 0.000 0.272 82 V C -2.292 173.811 176.094 0.013 0.000 1.043 82 V CA -2.008 60.298 62.300 0.012 0.000 0.915 82 V CB 0.984 32.814 31.823 0.013 0.000 0.988 82 V HN -0.009 nan 8.190 nan 0.000 0.466 83 P HA 0.257 nan 4.420 nan 0.000 0.268 83 P C 1.000 178.306 177.300 0.010 0.000 1.205 83 P CA 1.160 64.269 63.100 0.015 0.000 0.771 83 P CB 0.736 32.446 31.700 0.017 0.000 0.858 84 G N 0.857 109.662 108.800 0.008 0.000 2.241 84 G HA2 -0.208 3.753 3.960 0.002 0.000 0.244 84 G HA3 -0.208 3.753 3.960 0.002 0.000 0.244 84 G C 0.038 174.939 174.900 0.001 0.000 0.998 84 G CA -0.143 44.956 45.100 -0.001 0.000 0.621 84 G HN 0.545 nan 8.290 nan 0.000 0.519 85 V N 1.448 121.370 119.914 0.013 0.000 2.509 85 V HA 0.599 4.721 4.120 0.002 0.000 0.284 85 V C 0.688 176.799 176.094 0.030 0.000 1.047 85 V CA -0.257 62.059 62.300 0.026 0.000 0.952 85 V CB 1.429 33.272 31.823 0.033 0.000 0.988 85 V HN 0.331 nan 8.190 nan 0.000 0.469 86 R N 3.544 124.071 120.500 0.045 0.000 2.415 86 R HA 0.617 4.958 4.340 0.002 0.000 0.292 86 R C -0.506 175.849 176.300 0.092 0.000 1.295 86 R CA -0.283 55.848 56.100 0.052 0.000 1.137 86 R CB 1.608 31.924 30.300 0.027 0.000 1.135 86 R HN 0.780 nan 8.270 nan 0.000 0.560 87 A N 1.844 124.706 122.820 0.069 0.000 2.260 87 A HA 0.703 5.024 4.320 0.002 0.000 0.308 87 A C -0.227 177.384 177.584 0.044 0.000 1.254 87 A CA -0.496 51.575 52.037 0.057 0.000 0.874 87 A CB 1.008 20.029 19.000 0.035 0.000 1.153 87 A HN 0.665 nan 8.150 nan 0.000 0.527 88 A N 2.917 125.759 122.820 0.036 0.000 2.273 88 A HA 0.563 4.884 4.320 0.002 0.000 0.315 88 A C -0.468 177.098 177.584 -0.029 0.000 1.256 88 A CA -0.525 51.533 52.037 0.034 0.000 0.851 88 A CB 0.291 19.359 19.000 0.113 0.000 1.172 88 A HN 1.235 nan 8.150 nan 0.000 0.508 89 L N 3.823 125.043 121.223 -0.005 0.000 2.385 89 L HA 0.425 4.766 4.340 0.002 0.000 0.281 89 L C -0.506 176.380 176.870 0.026 0.000 1.106 89 L CA -0.107 54.728 54.840 -0.008 0.000 0.856 89 L CB -0.454 41.608 42.059 0.005 0.000 1.186 89 L HN 0.647 nan 8.230 nan 0.000 0.453 90 C N 5.449 124.743 119.300 -0.010 0.000 2.411 90 C HA 0.542 5.003 4.460 0.002 0.000 0.330 90 C C 1.080 176.087 174.990 0.029 0.000 1.224 90 C CA -0.489 58.521 59.018 -0.013 0.000 1.770 90 C CB 1.336 29.027 27.740 -0.082 0.000 2.297 90 C HN 0.944 nan 8.230 nan 0.000 0.507 91 H N 0.283 119.348 119.070 -0.009 0.000 3.233 91 H HA 0.263 4.821 4.556 0.003 0.000 0.263 91 H C -0.615 174.719 175.328 0.009 0.000 1.168 91 H CA 0.048 56.093 56.048 -0.006 0.000 1.159 91 H CB 0.518 30.279 29.762 -0.002 0.000 1.593 91 H HN 0.791 nan 8.280 nan 0.000 0.580 92 D N -0.590 119.617 120.400 -0.322 0.000 2.713 92 D HA -0.049 4.592 4.640 0.002 0.000 0.306 92 D C 0.660 176.906 176.300 -0.090 0.000 1.299 92 D CA -0.601 53.298 54.000 -0.168 0.000 0.823 92 D CB 0.649 41.344 40.800 -0.174 0.000 1.353 92 D HN -0.024 nan 8.370 nan 0.000 0.447 93 H N -0.453 118.568 119.070 -0.081 0.000 2.352 93 H HA -0.200 4.358 4.556 0.002 0.000 0.299 93 H C 1.236 176.542 175.328 -0.036 0.000 1.097 93 H CA 1.984 58.001 56.048 -0.052 0.000 1.311 93 H CB -0.036 29.709 29.762 -0.029 0.000 1.377 93 H HN 0.519 nan 8.280 nan 0.000 0.504 94 Y N 2.031 122.301 120.300 -0.050 0.000 2.145 94 Y HA -0.238 4.313 4.550 0.002 0.000 0.286 94 Y C 2.975 178.771 175.900 -0.173 0.000 1.145 94 Y CA 2.843 60.890 58.100 -0.089 0.000 1.148 94 Y CB -0.556 37.887 38.460 -0.029 0.000 0.981 94 Y HN 0.355 nan 8.280 nan 0.000 0.507 95 T N -1.289 113.206 114.554 -0.098 0.000 2.746 95 T HA -0.187 4.164 4.350 0.002 0.000 0.267 95 T C 2.112 176.709 174.700 -0.170 0.000 1.039 95 T CA 1.259 63.270 62.100 -0.149 0.000 1.142 95 T CB -1.163 67.629 68.868 -0.127 0.000 0.866 95 T HN 0.391 nan 8.240 nan 0.000 0.444 96 A N 2.318 125.038 122.820 -0.166 0.000 1.873 96 A HA 0.173 4.494 4.320 0.002 0.000 0.218 96 A C 2.872 180.361 177.584 -0.158 0.000 1.193 96 A CA 2.393 54.379 52.037 -0.084 0.000 0.629 96 A CB -1.543 17.390 19.000 -0.112 0.000 0.826 96 A HN 0.776 nan 8.150 nan 0.000 0.447 97 A N -1.150 121.450 122.820 -0.367 0.000 1.877 97 A HA -0.117 4.204 4.320 0.002 0.000 0.216 97 A C 2.156 179.527 177.584 -0.355 0.000 1.186 97 A CA 2.129 53.931 52.037 -0.391 0.000 0.620 97 A CB -0.479 18.222 19.000 -0.499 0.000 0.822 97 A HN 0.433 nan 8.150 nan 0.000 0.443 98 M N 0.883 120.196 119.600 -0.478 0.000 2.229 98 M HA -0.094 4.388 4.480 0.002 0.000 0.264 98 M C 2.412 178.558 176.300 -0.257 0.000 1.063 98 M CA 1.769 56.767 55.300 -0.503 0.000 1.114 98 M CB -1.671 30.490 32.600 -0.731 0.000 1.387 98 M HN 0.682 nan 8.290 nan 0.000 0.420 99 S N 0.424 116.037 115.700 -0.145 0.000 2.400 99 S HA -0.140 4.331 4.470 0.002 0.000 0.232 99 S C 2.042 176.623 174.600 -0.031 0.000 1.025 99 S CA 0.866 59.062 58.200 -0.007 0.000 0.993 99 S CB -0.191 63.096 63.200 0.144 0.000 0.808 99 S HN 0.381 nan 8.310 nan 0.000 0.478 100 R N 0.989 121.414 120.500 -0.125 0.000 2.057 100 R HA 0.335 4.677 4.340 0.002 0.000 0.224 100 R C 2.459 178.791 176.300 0.053 0.000 1.136 100 R CA 1.116 57.135 56.100 -0.135 0.000 0.968 100 R CB -1.096 29.041 30.300 -0.271 0.000 0.863 100 R HN 0.486 nan 8.270 nan 0.000 0.433 101 I N 0.016 120.577 120.570 -0.014 0.000 2.163 101 I HA -0.296 3.876 4.170 0.002 0.000 0.243 101 I C 2.273 178.490 176.117 0.166 0.000 1.085 101 I CA 1.630 62.961 61.300 0.050 0.000 1.347 101 I CB -0.316 37.634 38.000 -0.083 0.000 1.044 101 I HN 0.282 nan 8.210 nan 0.000 0.408 102 H N -0.367 118.592 119.070 -0.185 0.000 2.439 102 H HA 0.124 4.681 4.556 0.002 0.000 0.299 102 H C 1.263 176.537 175.328 -0.090 0.000 1.033 102 H CA 0.540 56.349 56.048 -0.398 0.000 1.348 102 H CB 0.319 29.875 29.762 -0.343 0.000 1.449 102 H HN 0.299 nan 8.280 nan 0.000 0.544 103 N N 0.978 119.717 118.700 0.066 0.000 2.280 103 N HA -0.067 4.674 4.740 0.002 0.000 0.192 103 N C -0.158 175.250 175.510 -0.169 0.000 1.109 103 N CA 0.290 53.333 53.050 -0.011 0.000 0.855 103 N CB 0.474 38.976 38.487 0.025 0.000 0.974 103 N HN 0.237 nan 8.380 nan 0.000 0.482 104 D N 1.380 121.615 120.400 -0.275 0.000 2.692 104 D HA -0.193 4.448 4.640 0.002 0.000 0.233 104 D C -0.191 176.001 176.300 -0.180 0.000 1.172 104 D CA 0.335 54.071 54.000 -0.440 0.000 0.636 104 D CB -1.040 39.070 40.800 -1.149 0.000 1.028 104 D HN 0.400 nan 8.370 nan 0.000 0.419 105 A N 1.123 123.919 122.820 -0.040 0.000 2.498 105 A HA 0.291 4.613 4.320 0.002 0.000 0.239 105 A C 1.357 179.102 177.584 0.268 0.000 1.068 105 A CA 0.404 52.526 52.037 0.142 0.000 0.766 105 A CB 0.270 19.469 19.000 0.331 0.000 1.003 105 A HN 0.541 nan 8.150 nan 0.000 0.497 106 N N 0.830 119.720 118.700 0.317 0.000 2.220 106 N HA 0.191 4.933 4.740 0.002 0.000 0.195 106 N C -0.348 175.496 175.510 0.556 0.000 1.123 106 N CA 0.221 53.512 53.050 0.402 0.000 0.874 106 N CB 0.159 38.704 38.487 0.096 0.000 0.995 106 N HN 0.499 nan 8.380 nan 0.000 0.498 107 I N 0.574 121.397 120.570 0.421 0.000 2.533 107 I HA 0.325 4.497 4.170 0.002 0.000 0.290 107 I C -1.097 174.910 176.117 -0.184 0.000 1.056 107 I CA -1.353 60.040 61.300 0.155 0.000 1.057 107 I CB 2.883 40.931 38.000 0.081 0.000 1.240 107 I HN -0.207 nan 8.210 nan 0.000 0.423 108 V N 6.293 125.801 119.914 -0.675 0.000 2.435 108 V HA 0.477 4.599 4.120 0.002 0.000 0.290 108 V C -0.582 175.285 176.094 -0.378 0.000 1.030 108 V CA -0.116 61.659 62.300 -0.875 0.000 0.881 108 V CB 1.307 32.164 31.823 -1.610 0.000 0.983 108 V HN 0.898 nan 8.190 nan 0.000 0.445 109 C N 6.361 125.518 119.300 -0.239 0.000 2.382 109 C HA 0.861 5.322 4.460 0.002 0.000 0.327 109 C C -0.034 174.891 174.990 -0.108 0.000 1.250 109 C CA -0.689 58.251 59.018 -0.130 0.000 1.707 109 C CB 0.862 28.556 27.740 -0.077 0.000 2.272 109 C HN 0.926 nan 8.230 nan 0.000 0.506 110 V N 0.469 120.335 119.914 -0.079 0.000 3.078 110 V HA 1.016 5.137 4.120 0.002 0.000 0.311 110 V C -0.129 175.939 176.094 -0.043 0.000 1.138 110 V CA -0.434 61.835 62.300 -0.053 0.000 1.007 110 V CB 1.636 33.432 31.823 -0.046 0.000 1.045 110 V HN 1.070 nan 8.190 nan 0.000 0.432 111 G N 0.550 109.330 108.800 -0.032 0.000 2.370 111 G HA2 0.461 4.422 3.960 0.002 0.000 0.317 111 G HA3 0.461 4.422 3.960 0.002 0.000 0.317 111 G C 0.245 175.129 174.900 -0.026 0.000 1.162 111 G CA -0.042 45.034 45.100 -0.040 0.000 0.922 111 G HN 0.936 nan 8.290 nan 0.000 0.454 112 E N 2.474 122.655 120.200 -0.031 0.000 2.150 112 E HA -0.082 4.270 4.350 0.002 0.000 0.193 112 E C 1.835 178.424 176.600 -0.019 0.000 0.985 112 E CA 0.653 57.042 56.400 -0.019 0.000 0.814 112 E CB 0.145 29.832 29.700 -0.022 0.000 0.752 112 E HN 0.604 nan 8.360 nan 0.000 0.466 113 R N -0.273 120.210 120.500 -0.029 0.000 2.276 113 R HA 0.027 4.368 4.340 0.002 0.000 0.196 113 R C 2.060 178.349 176.300 -0.019 0.000 0.961 113 R CA 1.265 57.351 56.100 -0.023 0.000 1.024 113 R CB 0.230 30.512 30.300 -0.030 0.000 0.940 113 R HN 0.231 nan 8.270 nan 0.000 0.480 114 T N -3.458 111.085 114.554 -0.019 0.000 3.038 114 T HA 0.096 4.447 4.350 0.002 0.000 0.244 114 T C 0.908 175.606 174.700 -0.003 0.000 1.016 114 T CA 0.142 62.232 62.100 -0.015 0.000 1.098 114 T CB 0.469 69.324 68.868 -0.022 0.000 0.954 114 T HN -0.158 nan 8.240 nan 0.000 0.469 115 T N 2.163 116.718 114.554 0.002 0.000 2.792 115 T HA 0.658 5.009 4.350 0.002 0.000 0.280 115 T C 0.470 175.173 174.700 0.005 0.000 0.990 115 T CA -0.607 61.499 62.100 0.011 0.000 0.960 115 T CB 1.410 70.289 68.868 0.019 0.000 0.939 115 T HN 0.486 nan 8.240 nan 0.000 0.439 116 G N 1.042 109.843 108.800 0.002 0.000 2.554 116 G HA2 0.286 4.247 3.960 0.002 0.000 0.238 116 G HA3 0.286 4.247 3.960 0.002 0.000 0.238 116 G C 1.483 176.382 174.900 -0.002 0.000 1.259 116 G CA -0.275 44.825 45.100 -0.001 0.000 0.843 116 G HN 0.766 nan 8.290 nan 0.000 0.582 117 V N -0.938 118.985 119.914 0.015 0.000 2.490 117 V HA -0.094 4.027 4.120 0.002 0.000 0.250 117 V C 2.017 178.082 176.094 -0.049 0.000 1.061 117 V CA 2.146 64.478 62.300 0.053 0.000 1.064 117 V CB -0.404 31.495 31.823 0.127 0.000 0.670 117 V HN 0.564 nan 8.190 nan 0.000 0.461 118 E N 0.688 120.842 120.200 -0.076 0.000 2.208 118 E HA -0.021 4.330 4.350 0.002 0.000 0.193 118 E C 2.348 178.847 176.600 -0.169 0.000 0.988 118 E CA 1.320 57.626 56.400 -0.156 0.000 0.828 118 E CB -0.273 29.371 29.700 -0.093 0.000 0.763 118 E HN 0.620 nan 8.360 nan 0.000 0.478 119 V N 1.515 121.368 119.914 -0.102 0.000 2.453 119 V HA -0.170 3.951 4.120 0.002 0.000 0.247 119 V C 2.372 178.404 176.094 -0.103 0.000 1.048 119 V CA 0.998 63.249 62.300 -0.081 0.000 1.049 119 V CB -0.372 31.431 31.823 -0.033 0.000 0.672 119 V HN 0.190 nan 8.190 nan 0.000 0.457 120 I N 0.013 120.526 120.570 -0.094 0.000 2.208 120 I HA -0.302 3.870 4.170 0.002 0.000 0.245 120 I C 2.754 178.756 176.117 -0.193 0.000 1.097 120 I CA 1.903 63.157 61.300 -0.077 0.000 1.363 120 I CB -0.466 37.551 38.000 0.029 0.000 1.051 120 I HN 0.272 nan 8.210 nan 0.000 0.413 121 R N 1.187 121.380 120.500 -0.511 0.000 2.080 121 R HA -0.262 4.080 4.340 0.002 0.000 0.236 121 R C 2.268 178.333 176.300 -0.391 0.000 1.137 121 R CA 2.188 57.735 56.100 -0.921 0.000 0.943 121 R CB -0.305 29.167 30.300 -1.379 0.000 0.846 121 R HN 0.377 nan 8.270 nan 0.000 0.431 122 E N 0.223 120.269 120.200 -0.257 0.000 2.077 122 E HA -0.200 4.151 4.350 0.002 0.000 0.193 122 E C 2.057 178.611 176.600 -0.077 0.000 0.989 122 E CA 1.465 57.794 56.400 -0.118 0.000 0.800 122 E CB -0.093 29.570 29.700 -0.061 0.000 0.746 122 E HN 0.451 nan 8.360 nan 0.000 0.452 123 I N 0.699 121.213 120.570 -0.093 0.000 2.142 123 I HA -0.308 3.864 4.170 0.002 0.000 0.240 123 I C 2.388 178.456 176.117 -0.080 0.000 1.078 123 I CA 1.097 62.346 61.300 -0.086 0.000 1.343 123 I CB -0.189 37.755 38.000 -0.094 0.000 1.046 123 I HN 0.206 nan 8.210 nan 0.000 0.405 124 I N 0.467 120.980 120.570 -0.096 0.000 2.179 124 I HA -0.309 3.862 4.170 0.002 0.000 0.242 124 I C 2.451 178.502 176.117 -0.109 0.000 1.088 124 I CA 1.652 62.900 61.300 -0.087 0.000 1.357 124 I CB -0.255 37.728 38.000 -0.027 0.000 1.051 124 I HN 0.150 nan 8.210 nan 0.000 0.409 125 I N 0.249 120.748 120.570 -0.118 0.000 2.179 125 I HA -0.298 3.874 4.170 0.002 0.000 0.242 125 I C 2.543 178.577 176.117 -0.138 0.000 1.088 125 I CA 1.685 62.901 61.300 -0.140 0.000 1.357 125 I CB -0.603 37.341 38.000 -0.094 0.000 1.051 125 I HN 0.247 nan 8.210 nan 0.000 0.409 126 T N 0.812 115.311 114.554 -0.093 0.000 2.708 126 T HA -0.219 4.132 4.350 0.002 0.000 0.266 126 T C 1.700 176.310 174.700 -0.149 0.000 1.037 126 T CA 1.507 63.537 62.100 -0.118 0.000 1.146 126 T CB -0.505 68.251 68.868 -0.187 0.000 0.865 126 T HN 0.259 nan 8.240 nan 0.000 0.435 127 F N 1.647 121.429 119.950 -0.279 0.000 2.095 127 F HA -0.063 4.466 4.527 0.003 0.000 0.298 127 F C 1.949 177.488 175.800 -0.434 0.000 1.104 127 F CA 1.258 59.074 58.000 -0.307 0.000 1.232 127 F CB -0.401 38.428 39.000 -0.285 0.000 0.987 127 F HN 0.045 nan 8.300 nan 0.000 0.475 128 L N -0.420 120.551 121.223 -0.420 0.000 2.093 128 L HA -0.199 4.142 4.340 0.002 0.000 0.208 128 L C 2.377 178.972 176.870 -0.458 0.000 1.085 128 L CA 1.339 55.696 54.840 -0.805 0.000 0.755 128 L CB -0.707 40.639 42.059 -1.189 0.000 0.904 128 L HN 0.225 nan 8.230 nan 0.000 0.435 129 Q N -1.018 118.621 119.800 -0.268 0.000 2.331 129 Q HA 0.002 4.344 4.340 0.002 0.000 0.203 129 Q C 0.265 176.246 176.000 -0.032 0.000 0.944 129 Q CA 0.492 56.271 55.803 -0.040 0.000 0.892 129 Q CB 0.197 28.923 28.738 -0.021 0.000 0.983 129 Q HN 0.355 nan 8.270 nan 0.000 0.482 130 T N 3.977 118.456 114.554 -0.125 0.000 2.761 130 T HA 0.221 4.572 4.350 0.002 0.000 0.296 130 T C -2.307 172.355 174.700 -0.064 0.000 0.934 130 T CA -1.207 60.832 62.100 -0.103 0.000 1.091 130 T CB 1.097 69.865 68.868 -0.167 0.000 0.896 130 T HN 0.072 nan 8.240 nan 0.000 0.515 131 P HA 0.296 nan 4.420 nan 0.000 0.279 131 P C -0.461 176.895 177.300 0.093 0.000 1.252 131 P CA -0.837 62.299 63.100 0.061 0.000 0.811 131 P CB 0.576 32.307 31.700 0.053 0.000 1.035 132 F N 1.999 121.939 119.950 -0.017 0.000 2.484 132 F HA 0.087 4.615 4.527 0.003 0.000 0.360 132 F C 1.701 177.512 175.800 0.018 0.000 1.101 132 F CA -0.026 57.967 58.000 -0.012 0.000 1.251 132 F CB 0.475 39.476 39.000 0.002 0.000 1.132 132 F HN 0.370 nan 8.300 nan 0.000 0.570 133 S N 3.638 119.012 115.700 -0.543 0.000 2.402 133 S HA 0.050 4.522 4.470 0.002 0.000 0.229 133 S C 1.776 175.992 174.600 -0.639 0.000 1.021 133 S CA 0.689 58.626 58.200 -0.439 0.000 0.974 133 S CB -1.055 62.047 63.200 -0.164 0.000 0.800 133 S HN 1.929 nan 8.310 nan 0.000 0.484 134 G N 0.894 108.833 108.800 -1.435 0.000 2.168 134 G HA2 -0.280 3.682 3.960 0.002 0.000 0.263 134 G HA3 -0.280 3.682 3.960 0.002 0.000 0.263 134 G C -0.187 174.508 174.900 -0.341 0.000 0.977 134 G CA 0.399 45.028 45.100 -0.786 0.000 0.659 134 G HN 0.660 nan 8.290 nan 0.000 0.533 135 E N 0.027 120.055 120.200 -0.287 0.000 2.383 135 E HA 0.292 4.643 4.350 0.002 0.000 0.264 135 E C 1.252 177.762 176.600 -0.150 0.000 1.050 135 E CA 0.185 56.482 56.400 -0.172 0.000 0.896 135 E CB 0.752 30.340 29.700 -0.187 0.000 0.982 135 E HN 0.453 nan 8.360 nan 0.000 0.424 136 E N 3.492 123.614 120.200 -0.130 0.000 2.065 136 E HA -0.323 4.028 4.350 0.002 0.000 0.201 136 E C 2.008 178.551 176.600 -0.094 0.000 1.016 136 E CA 1.964 58.315 56.400 -0.082 0.000 0.818 136 E CB 0.065 29.721 29.700 -0.074 0.000 0.749 136 E HN 0.527 nan 8.360 nan 0.000 0.453 137 R N -0.620 119.754 120.500 -0.209 0.000 2.096 137 R HA -0.169 4.172 4.340 0.002 0.000 0.235 137 R C 1.944 178.172 176.300 -0.119 0.000 1.127 137 R CA 1.990 57.970 56.100 -0.200 0.000 0.968 137 R CB -0.868 29.268 30.300 -0.273 0.000 0.861 137 R HN 0.426 nan 8.270 nan 0.000 0.440 138 H N 0.540 119.621 119.070 0.018 0.000 2.357 138 H HA -0.004 4.553 4.556 0.002 0.000 0.301 138 H C 2.306 177.752 175.328 0.197 0.000 1.082 138 H CA 1.212 57.329 56.048 0.116 0.000 1.342 138 H CB 0.117 30.011 29.762 0.220 0.000 1.389 138 H HN -0.063 nan 8.280 nan 0.000 0.511 139 V N 1.031 121.143 119.914 0.330 0.000 2.287 139 V HA -0.298 3.823 4.120 0.002 0.000 0.248 139 V C 2.506 178.674 176.094 0.122 0.000 1.053 139 V CA 2.096 64.545 62.300 0.248 0.000 1.027 139 V CB -0.492 31.448 31.823 0.196 0.000 0.646 139 V HN 0.368 nan 8.190 nan 0.000 0.447 140 R N -0.075 120.472 120.500 0.078 0.000 2.083 140 R HA -0.191 4.150 4.340 0.002 0.000 0.237 140 R C 2.549 178.880 176.300 0.051 0.000 1.137 140 R CA 1.857 57.984 56.100 0.046 0.000 0.951 140 R CB -0.181 30.131 30.300 0.019 0.000 0.851 140 R HN 0.432 nan 8.270 nan 0.000 0.434 141 R N 0.009 120.550 120.500 0.068 0.000 2.075 141 R HA -0.060 4.281 4.340 0.002 0.000 0.232 141 R C 2.352 178.687 176.300 0.059 0.000 1.126 141 R CA 1.675 57.816 56.100 0.068 0.000 0.963 141 R CB -0.341 30.014 30.300 0.092 0.000 0.858 141 R HN 0.280 nan 8.270 nan 0.000 0.435 142 I N 0.577 121.185 120.570 0.063 0.000 2.226 142 I HA -0.256 3.916 4.170 0.002 0.000 0.245 142 I C 2.449 178.575 176.117 0.015 0.000 1.100 142 I CA 1.239 62.550 61.300 0.018 0.000 1.374 142 I CB -0.185 37.794 38.000 -0.035 0.000 1.057 142 I HN 0.139 nan 8.210 nan 0.000 0.413 143 E N 1.574 121.791 120.200 0.028 0.000 2.110 143 E HA -0.221 4.130 4.350 0.002 0.000 0.193 143 E C 2.007 178.621 176.600 0.023 0.000 0.988 143 E CA 1.574 57.988 56.400 0.023 0.000 0.804 143 E CB -0.073 29.643 29.700 0.027 0.000 0.745 143 E HN 0.297 nan 8.360 nan 0.000 0.458 144 K N -0.156 120.261 120.400 0.028 0.000 2.097 144 K HA -0.062 4.259 4.320 0.002 0.000 0.206 144 K C 2.189 178.808 176.600 0.033 0.000 1.049 144 K CA 1.358 57.662 56.287 0.029 0.000 0.933 144 K CB -0.188 32.331 32.500 0.032 0.000 0.717 144 K HN 0.235 nan 8.250 nan 0.000 0.442 145 I N 0.569 121.158 120.570 0.032 0.000 2.179 145 I HA -0.301 3.870 4.170 0.002 0.000 0.242 145 I C 2.639 178.776 176.117 0.034 0.000 1.088 145 I CA 1.166 62.486 61.300 0.034 0.000 1.357 145 I CB -0.247 37.768 38.000 0.026 0.000 1.051 145 I HN 0.150 nan 8.210 nan 0.000 0.409 146 R N 1.170 121.684 120.500 0.023 0.000 2.091 146 R HA -0.195 4.146 4.340 0.002 0.000 0.238 146 R C 2.370 178.686 176.300 0.027 0.000 1.136 146 R CA 1.638 57.751 56.100 0.021 0.000 0.959 146 R CB -0.256 30.050 30.300 0.011 0.000 0.856 146 R HN 0.379 nan 8.270 nan 0.000 0.437 147 A N 0.900 123.735 122.820 0.025 0.000 1.902 147 A HA -0.146 4.176 4.320 0.002 0.000 0.217 147 A C 2.124 179.726 177.584 0.030 0.000 1.181 147 A CA 1.460 53.509 52.037 0.020 0.000 0.623 147 A CB -0.496 18.513 19.000 0.015 0.000 0.818 147 A HN 0.369 nan 8.150 nan 0.000 0.443 148 I N -0.406 120.198 120.570 0.057 0.000 2.163 148 I HA -0.297 3.875 4.170 0.002 0.000 0.243 148 I C 2.514 178.742 176.117 0.186 0.000 1.085 148 I CA 1.782 63.151 61.300 0.114 0.000 1.347 148 I CB -0.515 37.555 38.000 0.117 0.000 1.044 148 I HN 0.433 nan 8.210 nan 0.000 0.408 149 E N 0.948 121.220 120.200 0.120 0.000 2.058 149 E HA -0.248 4.103 4.350 0.002 0.000 0.194 149 E C 2.365 179.022 176.600 0.094 0.000 0.997 149 E CA 1.424 57.891 56.400 0.113 0.000 0.801 149 E CB -0.261 29.475 29.700 0.059 0.000 0.746 149 E HN 0.536 nan 8.360 nan 0.000 0.450 150 A N 1.445 124.293 122.820 0.047 0.000 1.908 150 A HA -0.229 4.093 4.320 0.002 0.000 0.218 150 A C 2.313 179.886 177.584 -0.018 0.000 1.181 150 A CA 2.027 54.074 52.037 0.015 0.000 0.627 150 A CB -0.768 18.234 19.000 0.003 0.000 0.818 150 A HN 0.347 nan 8.150 nan 0.000 0.445 151 S N -0.944 114.717 115.700 -0.065 0.000 2.469 151 S HA -0.081 4.391 4.470 0.002 0.000 0.238 151 S C 0.904 175.291 174.600 -0.355 0.000 0.998 151 S CA 0.576 58.650 58.200 -0.211 0.000 0.957 151 S CB -0.534 62.500 63.200 -0.277 0.000 0.764 151 S HN 0.666 nan 8.310 nan 0.000 0.514 152 H N 0.000 119.073 119.070 0.005 0.000 2.539 152 H HA 0.000 4.557 4.556 0.002 0.000 0.296 152 H CA 0.000 56.050 56.048 0.004 0.000 1.023 152 H CB 0.000 29.765 29.762 0.006 0.000 1.292 152 H HN 0.000 nan 8.280 nan 0.000 0.496