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 1j7d_1_B DATA FIRST_RESID 2 DATA SEQUENCE AGLPRRIIKE TQRLLAEPVP GIKAEPDESN ARYFHVVIAG PQDSPFEGGT DATA SEQUENCE FKLELFLPEE YPMAAPKVRF MTKIYHPNVD KLGRICLDIL KDKWSPALQI DATA SEQUENCE RTVLLSIQAL LSAPNPDDPL ANDVAEQWKT NEAQAIETAR AWTRLYAMN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.593 177.584 0.015 0.000 1.274 2 A CA 0.000 52.045 52.037 0.013 0.000 0.836 2 A CB 0.000 19.007 19.000 0.011 0.000 0.831 3 G N 0.021 108.832 108.800 0.018 0.000 2.829 3 G HA2 0.519 4.478 3.960 -0.001 0.000 0.173 3 G HA3 0.519 4.478 3.960 -0.001 0.000 0.173 3 G C 0.095 175.009 174.900 0.025 0.000 1.476 3 G CA -0.412 44.701 45.100 0.020 0.000 1.072 3 G HN 0.217 nan 8.290 nan 0.000 0.577 4 L N 1.118 122.359 121.223 0.030 0.000 2.453 4 L HA 0.313 4.653 4.340 -0.001 0.000 0.261 4 L C -1.858 175.038 176.870 0.044 0.000 1.179 4 L CA -1.175 53.688 54.840 0.039 0.000 0.813 4 L CB -0.081 42.007 42.059 0.049 0.000 1.110 4 L HN 0.216 nan 8.230 nan 0.000 0.466 5 P HA 0.151 nan 4.420 nan 0.000 0.269 5 P C 0.768 178.100 177.300 0.053 0.000 1.209 5 P CA -0.255 62.875 63.100 0.050 0.000 0.776 5 P CB 0.606 32.343 31.700 0.061 0.000 0.876 6 R N 2.522 123.045 120.500 0.039 0.000 2.119 6 R HA -0.255 4.084 4.340 -0.001 0.000 0.246 6 R C 2.160 178.490 176.300 0.049 0.000 1.146 6 R CA 1.881 58.003 56.100 0.037 0.000 0.962 6 R CB -0.206 30.109 30.300 0.024 0.000 0.863 6 R HN 0.388 nan 8.270 nan 0.000 0.442 7 R N 0.510 121.043 120.500 0.055 0.000 2.094 7 R HA -0.171 4.168 4.340 -0.001 0.000 0.239 7 R C 2.269 178.639 176.300 0.115 0.000 1.137 7 R CA 2.152 58.296 56.100 0.074 0.000 0.943 7 R CB -0.398 29.943 30.300 0.069 0.000 0.850 7 R HN 0.298 nan 8.270 nan 0.000 0.433 8 I N 0.608 121.266 120.570 0.146 0.000 2.163 8 I HA -0.320 3.850 4.170 -0.001 0.000 0.243 8 I C 2.366 178.552 176.117 0.115 0.000 1.085 8 I CA 1.430 62.826 61.300 0.160 0.000 1.347 8 I CB -0.294 37.795 38.000 0.148 0.000 1.044 8 I HN 0.271 nan 8.210 nan 0.000 0.408 9 I N 0.603 121.227 120.570 0.089 0.000 2.208 9 I HA -0.334 3.835 4.170 -0.001 0.000 0.245 9 I C 2.651 178.800 176.117 0.055 0.000 1.097 9 I CA 1.405 62.748 61.300 0.071 0.000 1.363 9 I CB -0.442 37.590 38.000 0.053 0.000 1.051 9 I HN 0.238 nan 8.210 nan 0.000 0.413 10 K N 1.305 121.734 120.400 0.049 0.000 1.977 10 K HA -0.248 4.071 4.320 -0.001 0.000 0.218 10 K C 2.017 178.631 176.600 0.022 0.000 1.051 10 K CA 2.035 58.342 56.287 0.033 0.000 0.953 10 K CB -0.120 32.400 32.500 0.034 0.000 0.727 10 K HN 0.298 nan 8.250 nan 0.000 0.445 11 E N -0.311 119.906 120.200 0.030 0.000 2.038 11 E HA -0.188 4.162 4.350 -0.001 0.000 0.195 11 E C 2.062 178.625 176.600 -0.061 0.000 1.000 11 E CA 1.967 58.363 56.400 -0.007 0.000 0.803 11 E CB -0.331 29.378 29.700 0.016 0.000 0.750 11 E HN 0.420 nan 8.360 nan 0.000 0.448 12 T N 1.098 115.628 114.554 -0.039 0.000 2.685 12 T HA -0.263 4.086 4.350 -0.001 0.000 0.268 12 T C 1.923 176.603 174.700 -0.033 0.000 1.034 12 T CA 1.964 64.030 62.100 -0.056 0.000 1.149 12 T CB -0.238 68.716 68.868 0.144 0.000 0.860 12 T HN 0.125 nan 8.240 nan 0.000 0.449 13 Q N 0.815 120.615 119.800 -0.000 0.000 2.187 13 Q HA 0.086 4.425 4.340 -0.001 0.000 0.199 13 Q C 2.191 178.182 176.000 -0.015 0.000 0.957 13 Q CA 1.265 57.070 55.803 0.003 0.000 0.857 13 Q CB -0.176 28.572 28.738 0.016 0.000 0.929 13 Q HN 0.445 nan 8.270 nan 0.000 0.453 14 R N -0.599 119.885 120.500 -0.026 0.000 2.115 14 R HA -0.004 4.335 4.340 -0.001 0.000 0.230 14 R C 1.863 178.134 176.300 -0.047 0.000 1.111 14 R CA 1.072 57.154 56.100 -0.029 0.000 0.976 14 R CB -0.180 30.105 30.300 -0.026 0.000 0.870 14 R HN 0.343 nan 8.270 nan 0.000 0.445 15 L N 0.282 121.455 121.223 -0.083 0.000 1.948 15 L HA -0.143 4.197 4.340 -0.001 0.000 0.212 15 L C 1.635 178.464 176.870 -0.069 0.000 1.074 15 L CA 1.110 55.885 54.840 -0.108 0.000 0.753 15 L CB -0.478 41.453 42.059 -0.214 0.000 0.888 15 L HN 0.207 nan 8.230 nan 0.000 0.432 16 L N -0.003 121.187 121.223 -0.055 0.000 2.949 16 L HA -0.040 4.299 4.340 -0.001 0.000 0.263 16 L C 1.065 177.928 176.870 -0.011 0.000 1.190 16 L CA 0.166 54.994 54.840 -0.020 0.000 1.022 16 L CB -0.775 41.287 42.059 0.006 0.000 1.313 16 L HN 0.350 nan 8.230 nan 0.000 0.413 17 A N -1.048 121.761 122.820 -0.018 0.000 1.594 17 A HA 0.174 4.494 4.320 -0.001 0.000 0.200 17 A C 0.628 178.205 177.584 -0.012 0.000 1.674 17 A CA -0.259 51.772 52.037 -0.010 0.000 1.272 17 A CB 0.559 19.555 19.000 -0.008 0.000 1.157 17 A HN 0.171 nan 8.150 nan 0.000 0.486 18 E N 1.848 122.037 120.200 -0.018 0.000 2.490 18 E HA 0.340 4.690 4.350 -0.001 0.000 0.232 18 E C -2.677 173.909 176.600 -0.022 0.000 1.091 18 E CA -1.803 54.587 56.400 -0.016 0.000 1.050 18 E CB 0.558 30.250 29.700 -0.014 0.000 1.342 18 E HN 0.295 nan 8.360 nan 0.000 0.454 19 P HA -0.045 nan 4.420 nan 0.000 0.266 19 P C -0.046 177.244 177.300 -0.016 0.000 1.195 19 P CA -0.058 63.029 63.100 -0.022 0.000 0.768 19 P CB 0.714 32.407 31.700 -0.013 0.000 0.838 20 V N 5.827 125.729 119.914 -0.020 0.000 2.583 20 V HA 0.172 4.292 4.120 -0.001 0.000 0.287 20 V C -1.904 174.191 176.094 0.002 0.000 1.051 20 V CA -1.477 60.816 62.300 -0.011 0.000 1.010 20 V CB 0.438 32.251 31.823 -0.017 0.000 0.988 20 V HN 0.561 nan 8.190 nan 0.000 0.478 21 P HA 0.246 nan 4.420 nan 0.000 0.267 21 P C 0.857 178.174 177.300 0.029 0.000 1.205 21 P CA 1.102 64.213 63.100 0.019 0.000 0.765 21 P CB 0.630 32.342 31.700 0.021 0.000 0.828 22 G N 2.550 111.372 108.800 0.036 0.000 2.162 22 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.260 22 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.260 22 G C 0.033 174.965 174.900 0.054 0.000 0.976 22 G CA -0.187 44.945 45.100 0.053 0.000 0.655 22 G HN 0.508 nan 8.290 nan 0.000 0.533 23 I N -0.302 120.287 120.570 0.032 0.000 2.499 23 I HA 0.446 4.615 4.170 -0.001 0.000 0.288 23 I C -0.169 175.952 176.117 0.007 0.000 1.048 23 I CA -0.928 60.384 61.300 0.021 0.000 1.062 23 I CB 2.185 40.186 38.000 0.001 0.000 1.238 23 I HN -0.056 nan 8.210 nan 0.000 0.426 24 K N 4.145 124.551 120.400 0.011 0.000 2.138 24 K HA 0.827 5.146 4.320 -0.001 0.000 0.263 24 K C -0.798 175.797 176.600 -0.009 0.000 0.965 24 K CA -0.373 55.917 56.287 0.005 0.000 0.868 24 K CB 1.946 34.457 32.500 0.020 0.000 1.083 24 K HN 0.718 nan 8.250 nan 0.000 0.443 25 A N 3.627 126.433 122.820 -0.023 0.000 2.599 25 A HA 0.319 4.638 4.320 -0.001 0.000 0.281 25 A C -1.286 176.291 177.584 -0.011 0.000 1.137 25 A CA -0.727 51.283 52.037 -0.045 0.000 0.767 25 A CB 0.544 19.460 19.000 -0.141 0.000 1.266 25 A HN 0.751 nan 8.150 nan 0.000 0.420 26 E N 3.382 123.628 120.200 0.077 0.000 2.207 26 E HA 0.541 4.891 4.350 -0.001 0.000 0.270 26 E C -2.608 174.156 176.600 0.273 0.000 0.927 26 E CA -2.134 54.347 56.400 0.136 0.000 0.799 26 E CB 2.408 32.169 29.700 0.102 0.000 1.172 26 E HN 0.487 nan 8.360 nan 0.000 0.404 27 P HA 0.045 nan 4.420 nan 0.000 0.277 27 P C -0.802 176.527 177.300 0.047 0.000 1.240 27 P CA -0.254 62.981 63.100 0.226 0.000 0.798 27 P CB 0.879 32.721 31.700 0.236 0.000 0.979 28 D N 0.308 120.625 120.400 -0.139 0.000 2.357 28 D HA -0.032 4.608 4.640 -0.001 0.000 0.242 28 D C 1.401 177.733 176.300 0.054 0.000 1.153 28 D CA -0.174 53.830 54.000 0.007 0.000 0.918 28 D CB 0.705 41.496 40.800 -0.016 0.000 1.181 28 D HN 0.397 nan 8.370 nan 0.000 0.435 29 E N 0.245 120.499 120.200 0.090 0.000 2.511 29 E HA -0.008 4.342 4.350 -0.001 0.000 0.196 29 E C 0.524 177.152 176.600 0.047 0.000 1.066 29 E CA 0.269 56.703 56.400 0.056 0.000 0.871 29 E CB 0.251 29.979 29.700 0.046 0.000 0.863 29 E HN 0.195 nan 8.360 nan 0.000 0.520 30 S N -0.287 115.449 115.700 0.060 0.000 2.653 30 S HA 0.087 4.556 4.470 -0.001 0.000 0.259 30 S C -0.011 174.607 174.600 0.029 0.000 1.076 30 S CA -0.516 57.709 58.200 0.041 0.000 1.051 30 S CB 0.484 63.710 63.200 0.043 0.000 0.994 30 S HN 0.154 nan 8.310 nan 0.000 0.552 31 N N 1.394 120.120 118.700 0.043 0.000 2.483 31 N HA 0.479 5.219 4.740 -0.001 0.000 0.267 31 N C 0.189 175.664 175.510 -0.058 0.000 0.998 31 N CA -0.029 53.032 53.050 0.018 0.000 0.918 31 N CB 1.716 40.234 38.487 0.051 0.000 1.215 31 N HN 0.142 nan 8.380 nan 0.000 0.500 32 A N 3.577 126.354 122.820 -0.071 0.000 2.209 32 A HA -0.004 4.315 4.320 -0.001 0.000 0.212 32 A C 1.547 178.964 177.584 -0.279 0.000 1.158 32 A CA 0.933 52.892 52.037 -0.131 0.000 0.742 32 A CB 0.028 19.007 19.000 -0.036 0.000 0.790 32 A HN 0.706 nan 8.150 nan 0.000 0.472 33 R N -2.333 118.027 120.500 -0.233 0.000 2.397 33 R HA 0.169 4.509 4.340 -0.001 0.000 0.241 33 R C -0.736 175.364 176.300 -0.332 0.000 0.914 33 R CA -0.160 55.764 56.100 -0.293 0.000 1.071 33 R CB 0.285 30.468 30.300 -0.195 0.000 1.116 33 R HN 0.439 nan 8.270 nan 0.000 0.524 34 Y N 0.479 120.410 120.300 -0.615 0.000 2.335 34 Y HA 0.394 4.944 4.550 -0.000 0.000 0.338 34 Y C -1.193 174.173 175.900 -0.890 0.000 0.977 34 Y CA -2.146 55.653 58.100 -0.502 0.000 1.114 34 Y CB 0.529 38.826 38.460 -0.272 0.000 1.182 34 Y HN -0.207 nan 8.280 nan 0.000 0.463 35 F N 4.069 123.790 119.950 -0.382 0.000 2.551 35 F HA 0.408 4.934 4.527 -0.001 0.000 0.316 35 F C -0.376 175.010 175.800 -0.689 0.000 1.089 35 F CA -0.971 56.742 58.000 -0.477 0.000 0.915 35 F CB 1.446 40.318 39.000 -0.214 0.000 1.186 35 F HN 0.405 nan 8.300 nan 0.000 0.456 36 H N 2.636 121.645 119.070 -0.102 0.000 2.581 36 H HA 0.520 5.075 4.556 -0.001 0.000 0.308 36 H C -0.666 174.634 175.328 -0.047 0.000 1.040 36 H CA -0.358 55.606 56.048 -0.141 0.000 1.231 36 H CB 1.478 31.143 29.762 -0.160 0.000 1.396 36 H HN 0.283 nan 8.280 nan 0.000 0.467 37 V N 4.007 123.942 119.914 0.035 0.000 2.630 37 V HA 0.304 4.423 4.120 -0.001 0.000 0.305 37 V C 0.142 176.247 176.094 0.018 0.000 1.046 37 V CA -0.792 61.511 62.300 0.005 0.000 0.934 37 V CB 2.422 34.215 31.823 -0.050 0.000 1.003 37 V HN 0.429 nan 8.190 nan 0.000 0.451 38 V N 5.353 125.284 119.914 0.029 0.000 2.443 38 V HA 0.502 4.621 4.120 -0.001 0.000 0.293 38 V C -0.413 175.729 176.094 0.079 0.000 1.021 38 V CA -0.320 62.017 62.300 0.062 0.000 0.848 38 V CB 1.663 33.518 31.823 0.054 0.000 0.998 38 V HN 0.652 nan 8.190 nan 0.000 0.424 39 I N 4.027 124.681 120.570 0.141 0.000 2.354 39 I HA 0.641 4.810 4.170 -0.001 0.000 0.292 39 I C 0.689 176.973 176.117 0.277 0.000 0.989 39 I CA -0.521 60.876 61.300 0.162 0.000 1.188 39 I CB 1.832 39.910 38.000 0.130 0.000 1.342 39 I HN 0.681 nan 8.210 nan 0.000 0.457 40 A N 4.832 127.776 122.820 0.207 0.000 2.401 40 A HA 0.543 4.863 4.320 -0.001 0.000 0.259 40 A C 0.672 178.437 177.584 0.302 0.000 1.103 40 A CA -0.279 51.900 52.037 0.238 0.000 0.789 40 A CB 0.259 19.350 19.000 0.151 0.000 1.035 40 A HN 0.877 nan 8.150 nan 0.000 0.491 41 G N 2.818 111.879 108.800 0.436 0.000 2.272 41 G HA2 0.415 4.374 3.960 -0.001 0.000 0.247 41 G HA3 0.415 4.374 3.960 -0.001 0.000 0.247 41 G C -2.565 172.506 174.900 0.285 0.000 1.272 41 G CA -0.563 44.807 45.100 0.449 0.000 0.921 41 G HN 0.529 nan 8.290 nan 0.000 0.495 42 P HA 0.009 nan 4.420 nan 0.000 0.266 42 P C 0.232 177.630 177.300 0.165 0.000 1.195 42 P CA 0.156 63.361 63.100 0.175 0.000 0.768 42 P CB 0.513 32.309 31.700 0.159 0.000 0.838 43 Q N 2.627 122.500 119.800 0.121 0.000 2.304 43 Q HA -0.071 4.268 4.340 -0.001 0.000 0.301 43 Q C 0.262 176.318 176.000 0.094 0.000 1.063 43 Q CA 0.548 56.411 55.803 0.099 0.000 0.947 43 Q CB -0.031 28.752 28.738 0.075 0.000 1.201 43 Q HN 0.509 nan 8.270 nan 0.000 0.389 44 D N -0.599 119.850 120.400 0.081 0.000 2.946 44 D HA -0.153 4.486 4.640 -0.001 0.000 0.202 44 D C -0.106 176.237 176.300 0.070 0.000 1.068 44 D CA 1.610 55.649 54.000 0.065 0.000 1.011 44 D CB -1.326 39.508 40.800 0.057 0.000 1.105 44 D HN 0.644 nan 8.370 nan 0.000 0.425 45 S N -0.472 115.289 115.700 0.103 0.000 2.713 45 S HA 0.598 5.067 4.470 -0.001 0.000 0.283 45 S C -1.550 173.044 174.600 -0.010 0.000 1.161 45 S CA -0.847 57.413 58.200 0.101 0.000 0.999 45 S CB 2.734 66.094 63.200 0.268 0.000 1.039 45 S HN -0.170 nan 8.310 nan 0.000 0.548 46 P HA 0.077 nan 4.420 nan 0.000 0.237 46 P C 0.313 177.414 177.300 -0.331 0.000 1.178 46 P CA 0.697 63.587 63.100 -0.351 0.000 0.766 46 P CB -0.257 31.134 31.700 -0.516 0.000 0.876 47 F N -0.152 119.927 119.950 0.216 0.000 2.695 47 F HA 0.246 4.772 4.527 -0.001 0.000 0.303 47 F C 1.243 177.232 175.800 0.316 0.000 1.091 47 F CA -0.653 57.541 58.000 0.324 0.000 1.300 47 F CB -0.204 38.918 39.000 0.204 0.000 1.071 47 F HN -0.126 nan 8.300 nan 0.000 0.578 48 E N 0.908 121.291 120.200 0.306 0.000 2.465 48 E HA 0.244 4.594 4.350 -0.001 0.000 0.260 48 E C 1.281 178.003 176.600 0.203 0.000 0.980 48 E CA 1.013 57.553 56.400 0.234 0.000 0.927 48 E CB 0.360 30.146 29.700 0.144 0.000 0.934 48 E HN 0.491 nan 8.360 nan 0.000 0.459 49 G N 2.685 111.596 108.800 0.184 0.000 2.234 49 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.235 49 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.235 49 G C 0.407 175.381 174.900 0.123 0.000 0.997 49 G CA -0.089 45.089 45.100 0.129 0.000 0.623 49 G HN 0.882 nan 8.290 nan 0.000 0.514 50 G N -0.191 108.727 108.800 0.197 0.000 2.462 50 G HA2 0.721 4.680 3.960 -0.001 0.000 0.319 50 G HA3 0.721 4.680 3.960 -0.001 0.000 0.319 50 G C 0.008 174.905 174.900 -0.005 0.000 1.171 50 G CA 0.668 45.793 45.100 0.041 0.000 0.920 50 G HN 1.288 nan 8.290 nan 0.000 0.499 51 T N -1.604 112.785 114.554 -0.275 0.000 2.812 51 T HA 0.654 5.004 4.350 -0.001 0.000 0.282 51 T C -1.076 173.409 174.700 -0.358 0.000 0.990 51 T CA -0.635 61.396 62.100 -0.115 0.000 0.960 51 T CB 1.241 70.088 68.868 -0.035 0.000 0.948 51 T HN 0.212 nan 8.240 nan 0.000 0.438 52 F N 1.527 121.568 119.950 0.152 0.000 2.467 52 F HA 0.515 5.042 4.527 -0.001 0.000 0.336 52 F C 0.699 176.588 175.800 0.148 0.000 1.123 52 F CA -1.172 56.950 58.000 0.204 0.000 0.964 52 F CB 1.926 41.124 39.000 0.331 0.000 1.136 52 F HN 0.397 nan 8.300 nan 0.000 0.447 53 K N 3.818 124.372 120.400 0.257 0.000 2.249 53 K HA 0.663 4.982 4.320 -0.001 0.000 0.280 53 K C -1.158 175.502 176.600 0.101 0.000 1.033 53 K CA -0.498 55.875 56.287 0.143 0.000 0.946 53 K CB 1.074 33.636 32.500 0.103 0.000 1.005 53 K HN 0.421 nan 8.250 nan 0.000 0.469 54 L N 1.764 122.976 121.223 -0.019 0.000 2.393 54 L HA 0.297 4.636 4.340 -0.001 0.000 0.260 54 L C -0.687 176.147 176.870 -0.061 0.000 1.002 54 L CA -0.553 54.195 54.840 -0.153 0.000 0.818 54 L CB 2.222 44.045 42.059 -0.393 0.000 1.369 54 L HN 0.685 nan 8.230 nan 0.000 0.412 55 E N 2.373 122.550 120.200 -0.039 0.000 2.212 55 E HA 0.729 5.079 4.350 -0.001 0.000 0.268 55 E C -1.521 175.094 176.600 0.025 0.000 0.902 55 E CA -0.843 55.556 56.400 -0.003 0.000 0.779 55 E CB 2.993 32.769 29.700 0.126 0.000 1.172 55 E HN 0.482 nan 8.360 nan 0.000 0.409 56 L N 3.488 124.744 121.223 0.054 0.000 2.408 56 L HA 0.644 4.983 4.340 -0.001 0.000 0.268 56 L C -1.853 175.179 176.870 0.270 0.000 0.986 56 L CA -1.024 53.886 54.840 0.118 0.000 0.820 56 L CB 1.673 43.780 42.059 0.080 0.000 1.303 56 L HN 0.712 nan 8.230 nan 0.000 0.411 57 F N 5.340 125.301 119.950 0.019 0.000 2.547 57 F HA 0.558 5.085 4.527 -0.001 0.000 0.316 57 F C -1.556 174.161 175.800 -0.138 0.000 1.121 57 F CA -0.857 57.124 58.000 -0.032 0.000 0.911 57 F CB 1.541 40.496 39.000 -0.075 0.000 1.179 57 F HN 0.207 nan 8.300 nan 0.000 0.443 58 L N 8.287 129.000 121.223 -0.849 0.000 2.270 58 L HA 0.406 4.745 4.340 -0.001 0.000 0.286 58 L C -2.232 173.927 176.870 -1.185 0.000 1.059 58 L CA -1.878 52.406 54.840 -0.927 0.000 0.839 58 L CB 0.691 42.324 42.059 -0.710 0.000 1.221 58 L HN 0.454 nan 8.230 nan 0.000 0.431 59 P HA -0.001 nan 4.420 nan 0.000 0.270 59 P C 0.553 177.704 177.300 -0.249 0.000 1.227 59 P CA -0.153 62.617 63.100 -0.550 0.000 0.788 59 P CB 0.842 32.429 31.700 -0.188 0.000 0.926 60 E N 0.806 120.948 120.200 -0.097 0.000 2.012 60 E HA -0.213 4.137 4.350 -0.001 0.000 0.197 60 E C 1.283 177.898 176.600 0.024 0.000 1.007 60 E CA 1.236 57.626 56.400 -0.017 0.000 0.816 60 E CB -0.263 29.449 29.700 0.020 0.000 0.762 60 E HN 0.556 nan 8.360 nan 0.000 0.451 61 E N 0.613 120.831 120.200 0.030 0.000 2.533 61 E HA -0.133 4.217 4.350 -0.001 0.000 0.201 61 E C 0.132 176.777 176.600 0.075 0.000 1.097 61 E CA 0.226 56.653 56.400 0.044 0.000 0.887 61 E CB -0.655 29.066 29.700 0.034 0.000 0.855 61 E HN 0.318 nan 8.360 nan 0.000 0.540 62 Y N 2.267 122.539 120.300 -0.047 0.000 2.397 62 Y HA 0.088 4.637 4.550 -0.001 0.000 0.335 62 Y C -1.387 174.534 175.900 0.035 0.000 1.213 62 Y CA -1.819 56.272 58.100 -0.015 0.000 1.391 62 Y CB 0.848 39.252 38.460 -0.094 0.000 1.293 62 Y HN -0.189 nan 8.280 nan 0.000 0.557 63 P HA -0.168 nan 4.420 nan 0.000 0.226 63 P C 1.564 178.840 177.300 -0.040 0.000 1.153 63 P CA 1.314 63.949 63.100 -0.774 0.000 0.777 63 P CB 0.129 31.502 31.700 -0.544 0.000 0.794 64 M N -0.195 119.413 119.600 0.012 0.000 2.255 64 M HA -0.158 4.321 4.480 -0.001 0.000 0.260 64 M C 1.187 177.638 176.300 0.252 0.000 1.069 64 M CA 1.587 56.956 55.300 0.116 0.000 1.089 64 M CB -1.780 30.855 32.600 0.058 0.000 1.269 64 M HN -0.104 nan 8.290 nan 0.000 0.434 65 A N 0.301 123.198 122.820 0.128 0.000 2.371 65 A HA 0.561 4.880 4.320 -0.001 0.000 0.257 65 A C 0.290 177.744 177.584 -0.217 0.000 1.089 65 A CA -0.040 52.005 52.037 0.013 0.000 0.794 65 A CB 0.088 19.083 19.000 -0.008 0.000 1.029 65 A HN 0.499 nan 8.150 nan 0.000 0.488 66 A N 3.061 125.422 122.820 -0.765 0.000 2.346 66 A HA 0.598 4.917 4.320 -0.001 0.000 0.252 66 A C -2.363 174.783 177.584 -0.730 0.000 1.089 66 A CA -1.090 49.976 52.037 -1.618 0.000 0.797 66 A CB -0.574 17.578 19.000 -1.413 0.000 1.047 66 A HN 0.630 nan 8.150 nan 0.000 0.494 67 P HA 0.251 nan 4.420 nan 0.000 0.276 67 P C -0.807 176.325 177.300 -0.280 0.000 1.244 67 P CA -0.309 62.531 63.100 -0.433 0.000 0.801 67 P CB 0.520 31.990 31.700 -0.383 0.000 1.006 68 K N 1.083 121.401 120.400 -0.138 0.000 2.185 68 K HA 0.559 4.878 4.320 -0.001 0.000 0.269 68 K C -0.784 175.810 176.600 -0.010 0.000 0.987 68 K CA -0.549 55.719 56.287 -0.033 0.000 0.865 68 K CB 1.433 33.991 32.500 0.097 0.000 1.090 68 K HN 0.201 nan 8.250 nan 0.000 0.450 69 V N 2.431 122.325 119.914 -0.033 0.000 2.925 69 V HA 0.574 4.693 4.120 -0.001 0.000 0.311 69 V C -0.497 175.571 176.094 -0.043 0.000 1.104 69 V CA -1.043 61.227 62.300 -0.050 0.000 0.954 69 V CB 2.562 34.323 31.823 -0.102 0.000 1.022 69 V HN 0.783 nan 8.190 nan 0.000 0.427 70 R N 1.677 122.141 120.500 -0.059 0.000 2.594 70 R HA 0.549 4.889 4.340 -0.001 0.000 0.265 70 R C -1.984 174.295 176.300 -0.036 0.000 1.070 70 R CA -0.623 55.475 56.100 -0.003 0.000 0.909 70 R CB 1.705 32.032 30.300 0.044 0.000 1.243 70 R HN 0.530 nan 8.270 nan 0.000 0.455 71 F N 3.380 123.337 119.950 0.011 0.000 2.429 71 F HA 0.223 4.749 4.527 -0.001 0.000 0.348 71 F C 1.347 177.180 175.800 0.055 0.000 1.109 71 F CA -0.097 57.924 58.000 0.035 0.000 1.232 71 F CB 1.060 40.073 39.000 0.023 0.000 1.157 71 F HN 0.398 nan 8.300 nan 0.000 0.564 72 M N 1.027 120.776 119.600 0.248 0.000 2.313 72 M HA 0.139 4.618 4.480 -0.001 0.000 0.273 72 M C -0.023 176.377 176.300 0.167 0.000 1.049 72 M CA 0.364 55.763 55.300 0.166 0.000 1.004 72 M CB -0.251 32.421 32.600 0.120 0.000 1.461 72 M HN 0.328 nan 8.290 nan 0.000 0.514 73 T N 1.383 116.097 114.554 0.266 0.000 2.797 73 T HA 0.290 4.640 4.350 -0.001 0.000 0.279 73 T C 0.020 174.854 174.700 0.224 0.000 0.991 73 T CA -0.594 61.644 62.100 0.229 0.000 0.979 73 T CB 2.261 71.305 68.868 0.292 0.000 0.943 73 T HN 0.082 nan 8.240 nan 0.000 0.444 74 K N 3.511 123.946 120.400 0.057 0.000 2.451 74 K HA 0.401 4.720 4.320 -0.001 0.000 0.280 74 K C -0.692 176.082 176.600 0.289 0.000 1.020 74 K CA -0.050 56.225 56.287 -0.020 0.000 1.008 74 K CB 0.317 32.459 32.500 -0.596 0.000 0.917 74 K HN 0.592 nan 8.250 nan 0.000 0.478 75 I N 4.006 124.807 120.570 0.385 0.000 2.722 75 I HA 0.198 4.368 4.170 -0.001 0.000 0.295 75 I C -1.798 174.634 176.117 0.526 0.000 1.161 75 I CA -1.075 60.522 61.300 0.495 0.000 1.032 75 I CB 1.392 39.344 38.000 -0.081 0.000 1.244 75 I HN 0.689 nan 8.210 nan 0.000 0.421 76 Y N 7.642 128.182 120.300 0.399 0.000 2.535 76 Y HA 0.460 5.009 4.550 -0.001 0.000 0.349 76 Y C -0.868 175.192 175.900 0.266 0.000 0.992 76 Y CA 0.219 58.253 58.100 -0.109 0.000 1.248 76 Y CB -0.081 37.978 38.460 -0.668 0.000 1.124 76 Y HN 0.482 nan 8.280 nan 0.000 0.520 77 H N 6.881 125.819 119.070 -0.220 0.000 3.086 77 H HA 0.249 4.804 4.556 -0.001 0.000 0.353 77 H C -2.559 172.524 175.328 -0.408 0.000 1.134 77 H CA -1.990 53.886 56.048 -0.287 0.000 1.248 77 H CB 2.881 32.433 29.762 -0.350 0.000 1.878 77 H HN 0.294 nan 8.280 nan 0.000 0.527 78 P HA -0.042 nan 4.420 nan 0.000 0.221 78 P C -0.034 177.197 177.300 -0.115 0.000 1.145 78 P CA 1.364 64.254 63.100 -0.351 0.000 0.795 78 P CB 0.314 31.678 31.700 -0.559 0.000 0.775 79 N N -1.780 116.998 118.700 0.130 0.000 2.234 79 N HA 0.160 4.899 4.740 -0.001 0.000 0.227 79 N C -0.962 174.520 175.510 -0.048 0.000 1.151 79 N CA -0.089 52.984 53.050 0.038 0.000 0.865 79 N CB 0.729 39.242 38.487 0.044 0.000 1.066 79 N HN -0.107 nan 8.380 nan 0.000 0.515 80 V N 1.358 121.229 119.914 -0.073 0.000 2.525 80 V HA 0.213 4.332 4.120 -0.001 0.000 0.299 80 V C -0.634 175.427 176.094 -0.054 0.000 1.034 80 V CA -1.076 61.152 62.300 -0.121 0.000 0.863 80 V CB 1.608 33.215 31.823 -0.359 0.000 0.999 80 V HN 0.186 nan 8.190 nan 0.000 0.423 81 D N 3.867 124.264 120.400 -0.005 0.000 2.478 81 D HA 0.237 4.876 4.640 -0.001 0.000 0.269 81 D C 0.891 177.224 176.300 0.055 0.000 1.232 81 D CA -0.613 53.398 54.000 0.019 0.000 1.059 81 D CB 0.875 41.689 40.800 0.022 0.000 1.104 81 D HN 0.324 nan 8.370 nan 0.000 0.566 82 K N -1.011 119.432 120.400 0.073 0.000 2.281 82 K HA 0.003 4.322 4.320 -0.001 0.000 0.203 82 K C 1.402 178.039 176.600 0.063 0.000 1.046 82 K CA 0.859 57.202 56.287 0.093 0.000 0.938 82 K CB -0.239 32.315 32.500 0.090 0.000 0.737 82 K HN 0.354 nan 8.250 nan 0.000 0.458 83 L N -0.458 120.798 121.223 0.054 0.000 2.667 83 L HA 0.183 4.523 4.340 -0.001 0.000 0.232 83 L C 0.955 177.869 176.870 0.074 0.000 1.138 83 L CA 0.043 54.913 54.840 0.050 0.000 0.921 83 L CB 0.383 42.464 42.059 0.037 0.000 1.180 83 L HN 0.383 nan 8.230 nan 0.000 0.487 84 G N 0.641 109.496 108.800 0.092 0.000 2.179 84 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.260 84 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.260 84 G C 0.420 175.421 174.900 0.168 0.000 0.977 84 G CA -0.233 44.962 45.100 0.160 0.000 0.641 84 G HN 0.361 nan 8.290 nan 0.000 0.533 85 R N -0.124 120.433 120.500 0.095 0.000 2.537 85 R HA 0.477 4.816 4.340 -0.001 0.000 0.280 85 R C 0.502 176.847 176.300 0.075 0.000 1.058 85 R CA 0.113 56.257 56.100 0.073 0.000 1.057 85 R CB 0.471 30.796 30.300 0.040 0.000 0.973 85 R HN 0.357 nan 8.270 nan 0.000 0.438 86 I N 2.142 122.755 120.570 0.072 0.000 2.359 86 I HA 0.138 4.307 4.170 -0.001 0.000 0.294 86 I C 0.050 176.179 176.117 0.019 0.000 0.987 86 I CA -0.612 60.723 61.300 0.058 0.000 1.225 86 I CB 1.698 39.742 38.000 0.075 0.000 1.366 86 I HN 0.589 nan 8.210 nan 0.000 0.466 87 C N 8.625 127.927 119.300 0.003 0.000 2.146 87 C HA 0.641 5.100 4.460 -0.001 0.000 0.338 87 C C -0.565 174.425 174.990 0.000 0.000 1.074 87 C CA -0.377 58.642 59.018 0.001 0.000 1.527 87 C CB -1.030 26.707 27.740 -0.006 0.000 1.915 87 C HN 0.626 nan 8.230 nan 0.000 0.453 88 L N 4.983 126.212 121.223 0.010 0.000 2.410 88 L HA 0.548 4.888 4.340 -0.001 0.000 0.270 88 L C 0.375 177.265 176.870 0.034 0.000 0.983 88 L CA 0.377 55.227 54.840 0.017 0.000 0.822 88 L CB 1.793 43.863 42.059 0.018 0.000 1.285 88 L HN 0.590 nan 8.230 nan 0.000 0.409 89 D N 2.963 123.386 120.400 0.039 0.000 2.234 89 D HA -0.042 4.598 4.640 -0.001 0.000 0.205 89 D C 1.847 178.202 176.300 0.093 0.000 0.962 89 D CA 1.612 55.644 54.000 0.054 0.000 0.855 89 D CB 0.047 40.871 40.800 0.040 0.000 0.951 89 D HN 0.702 nan 8.370 nan 0.000 0.500 90 I N -1.636 119.000 120.570 0.111 0.000 3.241 90 I HA -0.063 4.106 4.170 -0.001 0.000 0.280 90 I C 1.143 177.435 176.117 0.292 0.000 1.320 90 I CA 0.807 62.223 61.300 0.193 0.000 1.413 90 I CB -0.262 37.848 38.000 0.183 0.000 1.060 90 I HN 0.008 nan 8.210 nan 0.000 0.500 91 L N 0.854 122.169 121.223 0.154 0.000 2.616 91 L HA 0.164 4.504 4.340 -0.001 0.000 0.229 91 L C 1.952 178.845 176.870 0.038 0.000 1.110 91 L CA 0.298 55.177 54.840 0.065 0.000 0.884 91 L CB -0.046 42.018 42.059 0.007 0.000 1.115 91 L HN 0.401 nan 8.230 nan 0.000 0.481 92 K N -1.879 118.574 120.400 0.089 0.000 2.641 92 K HA 0.194 4.513 4.320 -0.001 0.000 0.222 92 K C 0.734 177.397 176.600 0.106 0.000 1.474 92 K CA -0.398 55.930 56.287 0.069 0.000 0.873 92 K CB 0.051 32.575 32.500 0.040 0.000 1.817 92 K HN -0.252 nan 8.250 nan 0.000 0.419 93 D N 1.849 122.303 120.400 0.091 0.000 2.113 93 D HA 0.018 4.657 4.640 -0.001 0.000 0.206 93 D C 0.885 177.246 176.300 0.101 0.000 0.979 93 D CA 1.182 55.231 54.000 0.081 0.000 0.862 93 D CB 0.094 40.925 40.800 0.052 0.000 1.013 93 D HN 0.111 nan 8.370 nan 0.000 0.455 94 K N 0.317 120.775 120.400 0.097 0.000 2.836 94 K HA 0.008 4.327 4.320 -0.001 0.000 0.236 94 K C 0.207 176.871 176.600 0.106 0.000 1.015 94 K CA -0.277 56.055 56.287 0.075 0.000 1.194 94 K CB -0.025 32.504 32.500 0.047 0.000 1.002 94 K HN 0.316 nan 8.250 nan 0.000 0.479 95 W N 1.992 123.291 121.300 -0.001 0.000 2.376 95 W HA 0.204 4.864 4.660 -0.001 0.000 0.322 95 W C -0.544 175.968 176.519 -0.012 0.000 1.160 95 W CA -0.101 57.244 57.345 0.000 0.000 1.218 95 W CB 1.247 30.714 29.460 0.012 0.000 1.205 95 W HN 0.033 nan 8.180 nan 0.000 0.559 96 S N 4.674 119.582 115.700 -1.320 0.000 2.537 96 S HA 0.349 4.818 4.470 -0.001 0.000 0.271 96 S C -2.312 171.566 174.600 -1.204 0.000 1.148 96 S CA -1.167 56.453 58.200 -0.967 0.000 0.868 96 S CB 2.136 65.062 63.200 -0.456 0.000 1.115 96 S HN 0.252 nan 8.310 nan 0.000 0.461 97 P HA -0.168 nan 4.420 nan 0.000 0.219 97 P C 1.210 178.296 177.300 -0.358 0.000 1.149 97 P CA 2.358 65.199 63.100 -0.431 0.000 0.835 97 P CB -0.027 31.526 31.700 -0.245 0.000 0.778 98 A N -2.099 120.514 122.820 -0.344 0.000 2.238 98 A HA 0.062 4.382 4.320 -0.001 0.000 0.210 98 A C 1.971 179.432 177.584 -0.204 0.000 1.179 98 A CA 0.225 52.132 52.037 -0.217 0.000 0.827 98 A CB -1.077 17.825 19.000 -0.164 0.000 0.856 98 A HN 0.114 nan 8.150 nan 0.000 0.488 99 L N -0.478 120.535 121.223 -0.349 0.000 2.042 99 L HA -0.219 4.120 4.340 -0.001 0.000 0.210 99 L C 1.555 178.421 176.870 -0.005 0.000 1.076 99 L CA 1.503 56.206 54.840 -0.228 0.000 0.749 99 L CB -0.622 41.186 42.059 -0.418 0.000 0.893 99 L HN 0.846 nan 8.230 nan 0.000 0.432 100 Q N -1.296 118.564 119.800 0.100 0.000 0.567 100 Q HA -0.310 4.030 4.340 -0.001 0.000 0.319 100 Q C 0.677 176.885 176.000 0.346 0.000 1.079 100 Q CA 1.355 57.324 55.803 0.276 0.000 0.350 100 Q CB -1.382 27.430 28.738 0.124 0.000 5.449 100 Q HN 0.182 nan 8.270 nan 0.000 0.341 101 I N 0.307 120.999 120.570 0.204 0.000 2.296 101 I HA -0.106 4.064 4.170 -0.001 0.000 0.242 101 I C 2.604 178.748 176.117 0.044 0.000 1.087 101 I CA 1.304 62.659 61.300 0.092 0.000 1.393 101 I CB -0.492 37.480 38.000 -0.047 0.000 1.093 101 I HN 0.667 nan 8.210 nan 0.000 0.421 102 R N 0.877 121.385 120.500 0.014 0.000 2.377 102 R HA -0.081 4.258 4.340 -0.001 0.000 0.207 102 R C 1.341 177.653 176.300 0.020 0.000 1.075 102 R CA 1.231 57.329 56.100 -0.003 0.000 1.035 102 R CB -0.360 29.930 30.300 -0.018 0.000 0.857 102 R HN 0.226 nan 8.270 nan 0.000 0.475 103 T N -0.298 114.288 114.554 0.053 0.000 2.983 103 T HA 0.043 4.393 4.350 -0.001 0.000 0.250 103 T C 1.743 176.484 174.700 0.067 0.000 1.037 103 T CA 0.847 62.979 62.100 0.054 0.000 1.142 103 T CB 0.169 69.073 68.868 0.062 0.000 0.876 103 T HN 0.043 nan 8.240 nan 0.000 0.455 104 V N 1.852 121.827 119.914 0.101 0.000 2.270 104 V HA -0.103 4.017 4.120 -0.001 0.000 0.245 104 V C 2.439 178.541 176.094 0.014 0.000 1.043 104 V CA 1.272 63.620 62.300 0.080 0.000 1.014 104 V CB -0.659 31.216 31.823 0.086 0.000 0.645 104 V HN 0.286 nan 8.190 nan 0.000 0.447 105 L N 0.103 121.322 121.223 -0.008 0.000 1.970 105 L HA -0.192 4.147 4.340 -0.001 0.000 0.212 105 L C 2.427 179.284 176.870 -0.022 0.000 1.071 105 L CA 2.348 57.166 54.840 -0.037 0.000 0.751 105 L CB -1.164 40.866 42.059 -0.048 0.000 0.889 105 L HN 0.459 nan 8.230 nan 0.000 0.432 106 L N -3.442 117.778 121.223 -0.005 0.000 2.201 106 L HA -0.089 4.250 4.340 -0.001 0.000 0.212 106 L C 2.530 179.405 176.870 0.008 0.000 1.105 106 L CA 1.702 56.544 54.840 0.004 0.000 0.775 106 L CB -0.701 41.363 42.059 0.009 0.000 0.913 106 L HN 0.230 nan 8.230 nan 0.000 0.440 107 S N 0.769 116.475 115.700 0.010 0.000 2.368 107 S HA -0.111 4.358 4.470 -0.001 0.000 0.225 107 S C 1.953 176.554 174.600 0.001 0.000 1.030 107 S CA 1.449 59.657 58.200 0.014 0.000 0.999 107 S CB -0.415 62.801 63.200 0.027 0.000 0.844 107 S HN 0.537 nan 8.310 nan 0.000 0.459 108 I N 1.158 121.721 120.570 -0.013 0.000 2.226 108 I HA -0.193 3.976 4.170 -0.001 0.000 0.245 108 I C 2.847 178.949 176.117 -0.024 0.000 1.100 108 I CA 1.476 62.759 61.300 -0.027 0.000 1.374 108 I CB -0.422 37.536 38.000 -0.069 0.000 1.057 108 I HN 0.451 nan 8.210 nan 0.000 0.413 109 Q N 0.863 120.656 119.800 -0.012 0.000 2.124 109 Q HA -0.230 4.110 4.340 -0.001 0.000 0.202 109 Q C 2.313 178.321 176.000 0.015 0.000 0.977 109 Q CA 1.794 57.599 55.803 0.003 0.000 0.850 109 Q CB -0.052 28.699 28.738 0.023 0.000 0.901 109 Q HN 0.573 nan 8.270 nan 0.000 0.429 110 A N 0.527 123.357 122.820 0.017 0.000 1.972 110 A HA -0.168 4.151 4.320 -0.001 0.000 0.219 110 A C 1.928 179.532 177.584 0.034 0.000 1.169 110 A CA 1.030 53.085 52.037 0.030 0.000 0.635 110 A CB -0.541 18.474 19.000 0.024 0.000 0.810 110 A HN 0.440 nan 8.150 nan 0.000 0.446 111 L N -0.134 121.093 121.223 0.007 0.000 2.056 111 L HA -0.086 4.253 4.340 -0.001 0.000 0.207 111 L C 2.294 179.224 176.870 0.100 0.000 1.078 111 L CA 1.551 56.398 54.840 0.011 0.000 0.749 111 L CB -0.436 41.576 42.059 -0.078 0.000 0.901 111 L HN 0.415 nan 8.230 nan 0.000 0.433 112 L N -1.546 119.663 121.223 -0.024 0.000 2.046 112 L HA -0.198 4.141 4.340 -0.001 0.000 0.208 112 L C 2.654 179.700 176.870 0.293 0.000 1.077 112 L CA 1.560 56.413 54.840 0.021 0.000 0.747 112 L CB -0.932 40.969 42.059 -0.263 0.000 0.896 112 L HN 0.332 nan 8.230 nan 0.000 0.432 113 S N -0.629 115.179 115.700 0.179 0.000 2.423 113 S HA 0.007 4.476 4.470 -0.001 0.000 0.231 113 S C 0.884 175.571 174.600 0.145 0.000 1.014 113 S CA 0.875 59.179 58.200 0.173 0.000 0.965 113 S CB -0.012 63.256 63.200 0.113 0.000 0.785 113 S HN 0.381 nan 8.310 nan 0.000 0.495 114 A N 1.677 124.566 122.820 0.115 0.000 2.855 114 A HA 0.646 4.966 4.320 -0.001 0.000 0.313 114 A C -3.005 174.580 177.584 0.000 0.000 1.173 114 A CA -1.315 50.758 52.037 0.060 0.000 0.753 114 A CB 0.751 19.776 19.000 0.043 0.000 1.200 114 A HN 0.265 nan 8.150 nan 0.000 0.442 115 P HA 0.071 nan 4.420 nan 0.000 0.268 115 P C -0.176 176.930 177.300 -0.324 0.000 1.208 115 P CA 0.128 62.962 63.100 -0.443 0.000 0.777 115 P CB 0.436 31.424 31.700 -1.186 0.000 0.875 116 N N 2.169 120.696 118.700 -0.288 0.000 2.918 116 N HA 0.211 4.950 4.740 -0.001 0.000 0.270 116 N C -1.826 173.560 175.510 -0.207 0.000 1.536 116 N CA -1.848 51.095 53.050 -0.177 0.000 0.877 116 N CB 0.452 38.890 38.487 -0.082 0.000 1.190 116 N HN 0.139 nan 8.380 nan 0.000 0.492 117 P HA -0.110 nan 4.420 nan 0.000 0.219 117 P C 0.248 177.502 177.300 -0.077 0.000 1.146 117 P CA 1.013 64.004 63.100 -0.182 0.000 0.808 117 P CB 0.236 31.882 31.700 -0.089 0.000 0.779 118 D N -1.098 119.267 120.400 -0.058 0.000 2.363 118 D HA -0.066 4.573 4.640 -0.001 0.000 0.226 118 D C 0.513 176.796 176.300 -0.028 0.000 1.020 118 D CA 0.628 54.611 54.000 -0.028 0.000 0.892 118 D CB -0.372 40.418 40.800 -0.017 0.000 0.900 118 D HN 0.255 nan 8.370 nan 0.000 0.531 119 D N 1.168 121.543 120.400 -0.042 0.000 2.458 119 D HA -0.023 4.616 4.640 -0.001 0.000 0.243 119 D C -1.470 174.817 176.300 -0.021 0.000 1.146 119 D CA -1.505 52.477 54.000 -0.030 0.000 0.877 119 D CB 2.107 42.885 40.800 -0.037 0.000 1.176 119 D HN -0.097 nan 8.370 nan 0.000 0.461 120 P HA -0.132 nan 4.420 nan 0.000 0.214 120 P C 0.977 178.273 177.300 -0.007 0.000 1.163 120 P CA 0.707 63.803 63.100 -0.007 0.000 0.889 120 P CB 0.259 31.958 31.700 -0.002 0.000 0.790 121 L N -1.670 119.548 121.223 -0.008 0.000 2.672 121 L HA 0.249 4.589 4.340 -0.001 0.000 0.236 121 L C 0.994 177.856 176.870 -0.014 0.000 1.186 121 L CA -0.574 54.262 54.840 -0.007 0.000 0.977 121 L CB -2.109 39.949 42.059 -0.002 0.000 1.203 121 L HN -0.120 nan 8.230 nan 0.000 0.448 122 A N -0.150 122.656 122.820 -0.023 0.000 2.386 122 A HA 0.141 4.461 4.320 -0.001 0.000 0.246 122 A C 1.519 179.085 177.584 -0.030 0.000 1.089 122 A CA -0.143 51.872 52.037 -0.037 0.000 0.790 122 A CB 0.351 19.317 19.000 -0.058 0.000 1.042 122 A HN 0.380 nan 8.150 nan 0.000 0.497 123 N N -0.320 118.353 118.700 -0.045 0.000 2.018 123 N HA -0.194 4.545 4.740 -0.001 0.000 0.197 123 N C 0.546 176.043 175.510 -0.021 0.000 1.071 123 N CA 2.113 55.139 53.050 -0.041 0.000 0.887 123 N CB -0.017 38.418 38.487 -0.087 0.000 1.077 123 N HN 0.835 nan 8.380 nan 0.000 0.469 124 D N -3.181 117.202 120.400 -0.029 0.000 3.793 124 D HA -0.076 4.564 4.640 -0.001 0.000 0.463 124 D C 1.084 177.379 176.300 -0.009 0.000 0.429 124 D CA 0.052 54.052 54.000 0.000 0.000 0.891 124 D CB -0.598 40.214 40.800 0.021 0.000 1.503 124 D HN 0.024 nan 8.370 nan 0.000 0.205 125 V N 1.812 121.677 119.914 -0.080 0.000 2.667 125 V HA -0.066 4.054 4.120 -0.001 0.000 0.252 125 V C 2.794 178.876 176.094 -0.020 0.000 1.065 125 V CA 2.093 64.285 62.300 -0.181 0.000 1.083 125 V CB -0.392 31.112 31.823 -0.532 0.000 0.692 125 V HN 0.342 nan 8.190 nan 0.000 0.468 126 A N 0.474 123.274 122.820 -0.033 0.000 1.865 126 A HA -0.302 4.018 4.320 -0.001 0.000 0.217 126 A C 2.199 179.829 177.584 0.077 0.000 1.191 126 A CA 2.252 54.294 52.037 0.007 0.000 0.623 126 A CB -0.613 18.365 19.000 -0.036 0.000 0.826 126 A HN 0.540 nan 8.150 nan 0.000 0.444 127 E N -0.258 119.970 120.200 0.047 0.000 2.086 127 E HA -0.244 4.105 4.350 -0.001 0.000 0.200 127 E C 2.121 178.763 176.600 0.069 0.000 1.012 127 E CA 1.979 58.409 56.400 0.051 0.000 0.812 127 E CB -0.321 29.400 29.700 0.037 0.000 0.743 127 E HN 0.594 nan 8.360 nan 0.000 0.453 128 Q N -1.314 118.535 119.800 0.081 0.000 2.369 128 Q HA -0.110 4.229 4.340 -0.001 0.000 0.206 128 Q C 1.571 177.610 176.000 0.066 0.000 0.963 128 Q CA 0.651 56.496 55.803 0.070 0.000 0.894 128 Q CB -0.180 28.617 28.738 0.099 0.000 0.965 128 Q HN 0.521 nan 8.270 nan 0.000 0.475 129 W N 1.040 122.314 121.300 -0.043 0.000 2.576 129 W HA -0.013 4.646 4.660 -0.001 0.000 0.275 129 W C 1.388 177.880 176.519 -0.045 0.000 1.241 129 W CA 0.754 58.066 57.345 -0.055 0.000 1.328 129 W CB 0.333 29.727 29.460 -0.110 0.000 1.092 129 W HN 0.085 nan 8.180 nan 0.000 0.586 130 K N -0.563 119.956 120.400 0.199 0.000 2.044 130 K HA -0.104 4.216 4.320 -0.001 0.000 0.204 130 K C 2.061 178.696 176.600 0.059 0.000 1.049 130 K CA 2.152 58.509 56.287 0.117 0.000 0.945 130 K CB -0.630 31.915 32.500 0.075 0.000 0.724 130 K HN 0.025 nan 8.250 nan 0.000 0.440 131 T N -0.915 113.662 114.554 0.038 0.000 2.809 131 T HA -0.052 4.297 4.350 -0.001 0.000 0.260 131 T C 1.155 175.846 174.700 -0.016 0.000 1.039 131 T CA 0.800 62.907 62.100 0.011 0.000 1.141 131 T CB -0.025 68.850 68.868 0.011 0.000 0.869 131 T HN -0.057 nan 8.240 nan 0.000 0.437 132 N N 1.097 119.773 118.700 -0.041 0.000 2.765 132 N HA 0.184 4.923 4.740 -0.001 0.000 0.277 132 N C 0.556 175.963 175.510 -0.171 0.000 1.750 132 N CA -0.219 52.780 53.050 -0.084 0.000 0.827 132 N CB 1.007 39.448 38.487 -0.076 0.000 1.200 132 N HN 0.565 nan 8.380 nan 0.000 0.494 133 E N 1.207 121.299 120.200 -0.181 0.000 2.097 133 E HA -0.225 4.125 4.350 -0.001 0.000 0.196 133 E C 1.433 177.793 176.600 -0.401 0.000 1.000 133 E CA 1.499 57.688 56.400 -0.352 0.000 0.804 133 E CB 0.241 29.843 29.700 -0.163 0.000 0.740 133 E HN 0.549 nan 8.360 nan 0.000 0.454 134 A N 0.769 123.446 122.820 -0.238 0.000 1.883 134 A HA -0.286 4.033 4.320 -0.001 0.000 0.217 134 A C 2.142 179.576 177.584 -0.250 0.000 1.186 134 A CA 1.981 53.893 52.037 -0.209 0.000 0.624 134 A CB -0.724 18.196 19.000 -0.132 0.000 0.822 134 A HN 0.337 nan 8.150 nan 0.000 0.444 135 Q N -0.301 119.360 119.800 -0.232 0.000 2.119 135 Q HA 0.040 4.379 4.340 -0.001 0.000 0.201 135 Q C 2.022 177.826 176.000 -0.327 0.000 0.972 135 Q CA 2.047 57.714 55.803 -0.226 0.000 0.847 135 Q CB -0.628 28.015 28.738 -0.160 0.000 0.903 135 Q HN 0.545 nan 8.270 nan 0.000 0.433 136 A N 0.301 122.862 122.820 -0.431 0.000 1.902 136 A HA -0.144 4.175 4.320 -0.001 0.000 0.217 136 A C 2.143 179.250 177.584 -0.794 0.000 1.181 136 A CA 1.526 53.216 52.037 -0.579 0.000 0.623 136 A CB -0.762 17.683 19.000 -0.925 0.000 0.818 136 A HN 0.482 nan 8.150 nan 0.000 0.443 137 I N -0.389 119.689 120.570 -0.820 0.000 2.286 137 I HA -0.245 3.924 4.170 -0.001 0.000 0.248 137 I C 2.442 178.342 176.117 -0.361 0.000 1.115 137 I CA 1.457 62.411 61.300 -0.577 0.000 1.392 137 I CB -0.380 37.390 38.000 -0.383 0.000 1.065 137 I HN 0.450 nan 8.210 nan 0.000 0.418 138 E N 0.127 120.139 120.200 -0.313 0.000 2.107 138 E HA -0.145 4.205 4.350 -0.001 0.000 0.191 138 E C 2.103 178.560 176.600 -0.239 0.000 0.982 138 E CA 1.568 57.834 56.400 -0.222 0.000 0.809 138 E CB -0.106 29.488 29.700 -0.177 0.000 0.756 138 E HN 0.458 nan 8.360 nan 0.000 0.459 139 T N 1.061 115.390 114.554 -0.375 0.000 2.821 139 T HA -0.087 4.262 4.350 -0.001 0.000 0.267 139 T C 2.012 176.400 174.700 -0.519 0.000 1.046 139 T CA 1.047 62.824 62.100 -0.538 0.000 1.139 139 T CB -0.107 68.154 68.868 -1.010 0.000 0.871 139 T HN 0.215 nan 8.240 nan 0.000 0.454 140 A N 1.958 124.572 122.820 -0.343 0.000 1.933 140 A HA -0.091 4.228 4.320 -0.001 0.000 0.218 140 A C 2.259 179.873 177.584 0.050 0.000 1.175 140 A CA 1.813 53.861 52.037 0.017 0.000 0.628 140 A CB -0.475 18.548 19.000 0.037 0.000 0.814 140 A HN 0.327 nan 8.150 nan 0.000 0.444 141 R N 0.389 120.842 120.500 -0.079 0.000 2.075 141 R HA 0.033 4.372 4.340 -0.001 0.000 0.232 141 R C 2.081 178.431 176.300 0.084 0.000 1.126 141 R CA 1.965 58.061 56.100 -0.006 0.000 0.963 141 R CB -1.018 29.245 30.300 -0.063 0.000 0.858 141 R HN 0.349 nan 8.270 nan 0.000 0.435 142 A N -0.334 122.524 122.820 0.062 0.000 1.883 142 A HA -0.150 4.170 4.320 -0.001 0.000 0.217 142 A C 1.916 179.650 177.584 0.251 0.000 1.186 142 A CA 1.515 53.621 52.037 0.115 0.000 0.624 142 A CB -1.133 17.928 19.000 0.101 0.000 0.822 142 A HN 0.545 nan 8.150 nan 0.000 0.444 143 W N 0.424 121.761 121.300 0.062 0.000 2.402 143 W HA -0.029 4.631 4.660 -0.001 0.000 0.286 143 W C 2.562 179.238 176.519 0.261 0.000 1.221 143 W CA 1.471 58.949 57.345 0.221 0.000 1.257 143 W CB -1.265 28.465 29.460 0.451 0.000 1.120 143 W HN 0.279 nan 8.180 nan 0.000 0.551 144 T N -0.135 114.721 114.554 0.502 0.000 2.737 144 T HA -0.159 4.191 4.350 -0.001 0.000 0.265 144 T C 1.879 176.676 174.700 0.163 0.000 1.038 144 T CA 1.493 63.842 62.100 0.415 0.000 1.144 144 T CB -0.166 68.972 68.868 0.451 0.000 0.866 144 T HN 0.107 nan 8.240 nan 0.000 0.434 145 R N 0.515 121.073 120.500 0.097 0.000 2.081 145 R HA 0.031 4.370 4.340 -0.001 0.000 0.235 145 R C 2.423 178.664 176.300 -0.100 0.000 1.131 145 R CA 1.090 57.190 56.100 -0.000 0.000 0.960 145 R CB -0.501 29.793 30.300 -0.010 0.000 0.856 145 R HN 0.366 nan 8.270 nan 0.000 0.436 146 L N -1.140 119.948 121.223 -0.226 0.000 2.131 146 L HA -0.110 4.230 4.340 -0.001 0.000 0.206 146 L C 1.400 177.901 176.870 -0.614 0.000 1.087 146 L CA 1.185 55.692 54.840 -0.555 0.000 0.767 146 L CB -0.073 41.365 42.059 -1.034 0.000 0.917 146 L HN 0.198 nan 8.230 nan 0.000 0.441 147 Y N -1.899 118.401 120.300 0.000 0.000 2.430 147 Y HA 0.365 4.915 4.550 -0.001 0.000 0.254 147 Y C 1.704 177.566 175.900 -0.064 0.000 1.088 147 Y CA 0.024 58.111 58.100 -0.022 0.000 1.267 147 Y CB 0.111 38.574 38.460 0.006 0.000 1.204 147 Y HN -0.048 nan 8.280 nan 0.000 0.515 148 A N -0.542 122.282 122.820 0.007 0.000 2.535 148 A HA 0.347 4.667 4.320 -0.001 0.000 0.273 148 A C 1.085 178.563 177.584 -0.176 0.000 1.267 148 A CA 0.004 51.895 52.037 -0.244 0.000 0.940 148 A CB -0.182 18.340 19.000 -0.795 0.000 1.101 148 A HN 0.121 nan 8.150 nan 0.000 0.521 149 M N 0.134 119.688 119.600 -0.078 0.000 2.371 149 M HA 0.288 4.768 4.480 -0.001 0.000 0.246 149 M C -0.246 176.030 176.300 -0.039 0.000 1.103 149 M CA 0.261 55.531 55.300 -0.050 0.000 1.010 149 M CB -0.761 31.821 32.600 -0.030 0.000 1.457 149 M HN 0.285 nan 8.290 nan 0.000 0.486 150 N N 0.000 118.676 118.700 -0.041 0.000 1.763 150 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 150 N CA 0.000 53.034 53.050 -0.026 0.000 0.885 150 N CB 0.000 38.475 38.487 -0.019 0.000 1.341 150 N HN 0.000 nan 8.380 nan 0.000 0.667