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 2o6t_1_C DATA FIRST_RESID 4 DATA SEQUENCE APRPLREQYL HFQPISTRWH DNDIYGHVNN VTYYAFFDTA VNTYLIERGG DATA SEQUENCE LDIQGGEVIG LVVSSSCDYF APVAFPQRIE MGLRVARLGN SSVQYELALF DATA SEQUENCE LEGQREACAA GRFVHVFVER RSSRPVAIPQ ELRDALAALQ SSA 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.545 177.584 -0.064 0.000 1.274 4 A CA 0.000 52.016 52.037 -0.035 0.000 0.836 4 A CB 0.000 18.971 19.000 -0.049 0.000 0.831 5 P HA 0.764 nan 4.420 nan 0.000 0.341 5 P C -0.340 176.854 177.300 -0.177 0.000 1.368 5 P CA -0.434 62.523 63.100 -0.238 0.000 0.835 5 P CB 0.183 31.499 31.700 -0.641 0.000 2.010 6 R N -1.035 119.342 120.500 -0.205 0.000 2.919 6 R HA 0.552 4.892 4.340 0.000 0.000 0.260 6 R C -2.437 173.798 176.300 -0.109 0.000 1.067 6 R CA -1.616 54.280 56.100 -0.340 0.000 1.003 6 R CB 0.671 30.655 30.300 -0.528 0.000 1.192 6 R HN 0.259 nan 8.270 nan 0.000 0.488 7 P HA 0.179 nan 4.420 nan 0.000 0.275 7 P C -1.030 176.478 177.300 0.347 0.000 1.228 7 P CA -0.023 63.199 63.100 0.203 0.000 0.786 7 P CB 0.604 32.487 31.700 0.305 0.000 0.927 8 L N 2.162 123.627 121.223 0.404 0.000 2.319 8 L HA 0.469 4.809 4.340 0.000 0.000 0.267 8 L C 1.814 178.930 176.870 0.410 0.000 1.011 8 L CA -0.844 54.224 54.840 0.381 0.000 0.818 8 L CB 1.457 43.617 42.059 0.169 0.000 1.316 8 L HN 0.267 nan 8.230 nan 0.000 0.432 9 R N 0.730 121.216 120.500 -0.024 0.000 2.105 9 R HA -0.140 4.200 4.340 0.000 0.000 0.239 9 R C 1.673 178.118 176.300 0.243 0.000 1.135 9 R CA 1.580 57.576 56.100 -0.174 0.000 0.967 9 R CB -0.025 29.909 30.300 -0.610 0.000 0.861 9 R HN 0.687 nan 8.270 nan 0.000 0.442 10 E N 0.714 120.983 120.200 0.116 0.000 2.472 10 E HA -0.212 4.138 4.350 0.000 0.000 0.200 10 E C 0.801 177.473 176.600 0.119 0.000 1.046 10 E CA 1.002 57.470 56.400 0.113 0.000 0.871 10 E CB -0.040 29.682 29.700 0.037 0.000 0.806 10 E HN 0.489 nan 8.360 nan 0.000 0.533 11 Q N -0.302 119.582 119.800 0.141 0.000 2.320 11 Q HA 0.138 4.479 4.340 0.000 0.000 0.201 11 Q C -0.569 175.251 176.000 -0.301 0.000 0.910 11 Q CA 0.187 55.951 55.803 -0.066 0.000 0.946 11 Q CB 0.137 28.812 28.738 -0.104 0.000 1.062 11 Q HN 0.268 nan 8.270 nan 0.000 0.503 12 Y N -1.138 119.201 120.300 0.065 0.000 2.524 12 Y HA 0.177 4.727 4.550 -0.000 0.000 0.344 12 Y C 0.598 176.413 175.900 -0.141 0.000 1.012 12 Y CA -0.935 57.108 58.100 -0.095 0.000 1.068 12 Y CB 1.277 39.606 38.460 -0.219 0.000 1.249 12 Y HN -0.148 nan 8.280 nan 0.000 0.468 13 L N 0.388 121.570 121.223 -0.069 0.000 2.253 13 L HA 0.069 4.409 4.340 0.000 0.000 0.205 13 L C 0.045 176.907 176.870 -0.014 0.000 1.078 13 L CA 1.273 56.100 54.840 -0.022 0.000 0.805 13 L CB -0.531 41.507 42.059 -0.035 0.000 0.963 13 L HN 0.724 nan 8.230 nan 0.000 0.459 14 H N -1.614 117.246 119.070 -0.351 0.000 2.851 14 H HA 0.537 5.093 4.556 0.000 0.000 0.372 14 H C -1.535 173.481 175.328 -0.520 0.000 1.158 14 H CA -0.623 55.284 56.048 -0.236 0.000 1.159 14 H CB 1.718 31.362 29.762 -0.196 0.000 1.757 14 H HN -0.206 nan 8.280 nan 0.000 0.546 15 F N 1.740 121.336 119.950 -0.589 0.000 2.565 15 F HA 0.396 4.923 4.527 0.000 0.000 0.313 15 F C -0.539 175.083 175.800 -0.296 0.000 1.091 15 F CA -0.619 57.204 58.000 -0.294 0.000 0.915 15 F CB 2.512 41.395 39.000 -0.195 0.000 1.208 15 F HN 0.486 nan 8.300 nan 0.000 0.453 16 Q N 3.835 123.688 119.800 0.089 0.000 2.285 16 Q HA 0.461 4.801 4.340 0.000 0.000 0.269 16 Q C -2.827 173.215 176.000 0.070 0.000 1.030 16 Q CA -2.318 53.534 55.803 0.081 0.000 0.788 16 Q CB 2.792 31.605 28.738 0.126 0.000 1.266 16 Q HN 0.172 nan 8.270 nan 0.000 0.438 17 P HA 0.224 nan 4.420 nan 0.000 0.271 17 P C -0.922 176.373 177.300 -0.009 0.000 1.218 17 P CA 0.195 63.299 63.100 0.008 0.000 0.780 17 P CB 0.702 32.407 31.700 0.007 0.000 0.901 18 I N 1.157 121.685 120.570 -0.072 0.000 2.534 18 I HA 0.184 4.354 4.170 0.000 0.000 0.288 18 I C 0.152 176.224 176.117 -0.075 0.000 1.077 18 I CA -0.717 60.534 61.300 -0.082 0.000 1.051 18 I CB 2.027 39.897 38.000 -0.216 0.000 1.234 18 I HN 0.298 nan 8.210 nan 0.000 0.425 19 S N 3.264 118.974 115.700 0.015 0.000 2.565 19 S HA 0.470 4.940 4.470 0.000 0.000 0.274 19 S C 0.158 174.828 174.600 0.117 0.000 1.309 19 S CA -0.621 57.611 58.200 0.053 0.000 1.043 19 S CB 1.131 64.379 63.200 0.081 0.000 0.939 19 S HN 0.663 nan 8.310 nan 0.000 0.504 20 T N 1.006 115.662 114.554 0.170 0.000 2.899 20 T HA 0.585 4.935 4.350 0.000 0.000 0.284 20 T C -0.161 174.796 174.700 0.429 0.000 1.004 20 T CA -0.978 61.301 62.100 0.300 0.000 1.043 20 T CB 0.432 69.485 68.868 0.309 0.000 1.013 20 T HN 0.772 nan 8.240 nan 0.000 0.518 21 R N 0.184 120.847 120.500 0.273 0.000 2.803 21 R HA 0.291 4.631 4.340 0.000 0.000 0.276 21 R C 0.982 176.984 176.300 -0.497 0.000 0.978 21 R CA -1.092 55.031 56.100 0.037 0.000 0.939 21 R CB 1.244 31.585 30.300 0.069 0.000 1.179 21 R HN 0.873 nan 8.270 nan 0.000 0.472 22 W N 2.275 122.914 121.300 -1.103 0.000 2.277 22 W HA -0.317 4.343 4.660 0.000 0.000 0.327 22 W C 0.992 177.216 176.519 -0.492 0.000 1.284 22 W CA 2.016 58.615 57.345 -1.242 0.000 1.277 22 W CB -0.060 29.035 29.460 -0.608 0.000 1.141 22 W HN 0.641 nan 8.180 nan 0.000 0.482 23 H N 1.337 120.231 119.070 -0.293 0.000 2.543 23 H HA 0.034 4.590 4.556 0.000 0.000 0.269 23 H C 1.327 176.518 175.328 -0.228 0.000 1.005 23 H CA 1.056 56.960 56.048 -0.239 0.000 1.146 23 H CB -0.615 29.140 29.762 -0.012 0.000 1.353 23 H HN 0.128 nan 8.280 nan 0.000 0.595 24 D N -0.501 119.818 120.400 -0.134 0.000 2.149 24 D HA -0.100 4.540 4.640 0.000 0.000 0.201 24 D C 0.342 176.581 176.300 -0.101 0.000 0.972 24 D CA 0.532 54.470 54.000 -0.103 0.000 0.835 24 D CB -0.054 40.762 40.800 0.026 0.000 0.966 24 D HN 0.268 nan 8.370 nan 0.000 0.476 25 N N 1.942 120.557 118.700 -0.141 0.000 2.479 25 N HA 0.087 4.827 4.740 0.000 0.000 0.257 25 N C 0.011 175.442 175.510 -0.133 0.000 1.232 25 N CA 0.168 53.133 53.050 -0.141 0.000 0.920 25 N CB 0.837 39.174 38.487 -0.251 0.000 1.105 25 N HN 0.191 nan 8.380 nan 0.000 0.444 26 D N -0.776 119.564 120.400 -0.100 0.000 2.650 26 D HA 0.194 4.834 4.640 0.000 0.000 0.255 26 D C 1.275 177.484 176.300 -0.151 0.000 1.135 26 D CA -0.714 53.218 54.000 -0.114 0.000 1.099 26 D CB 0.391 41.111 40.800 -0.132 0.000 1.273 26 D HN 0.369 nan 8.370 nan 0.000 0.628 27 I N -0.852 119.580 120.570 -0.230 0.000 2.399 27 I HA -0.309 3.861 4.170 0.000 0.000 0.254 27 I C 0.733 176.750 176.117 -0.168 0.000 1.146 27 I CA 1.304 62.457 61.300 -0.245 0.000 1.412 27 I CB -0.020 37.789 38.000 -0.317 0.000 1.076 27 I HN 0.289 nan 8.210 nan 0.000 0.432 28 Y N 0.583 120.870 120.300 -0.022 0.000 2.490 28 Y HA 0.252 4.802 4.550 -0.000 0.000 0.281 28 Y C 1.872 177.746 175.900 -0.043 0.000 1.174 28 Y CA 0.185 58.281 58.100 -0.006 0.000 1.295 28 Y CB -0.361 38.117 38.460 0.031 0.000 1.062 28 Y HN 0.323 nan 8.280 nan 0.000 0.522 29 G N -1.204 107.592 108.800 -0.007 0.000 2.194 29 G HA2 -0.219 3.741 3.960 0.000 0.000 0.236 29 G HA3 -0.219 3.741 3.960 0.000 0.000 0.236 29 G C 0.202 174.890 174.900 -0.353 0.000 0.987 29 G CA 0.075 45.053 45.100 -0.203 0.000 0.635 29 G HN 0.436 nan 8.290 nan 0.000 0.520 30 H N -0.826 118.268 119.070 0.040 0.000 2.754 30 H HA 0.574 5.130 4.556 0.000 0.000 0.352 30 H C 0.253 175.605 175.328 0.040 0.000 1.213 30 H CA -0.477 55.600 56.048 0.049 0.000 1.244 30 H CB 1.487 31.290 29.762 0.069 0.000 1.843 30 H HN 0.064 nan 8.280 nan 0.000 0.587 31 V N 2.319 122.360 119.914 0.211 0.000 2.599 31 V HA -0.103 4.017 4.120 0.000 0.000 0.300 31 V C 1.021 177.202 176.094 0.145 0.000 1.034 31 V CA -0.001 62.378 62.300 0.131 0.000 1.115 31 V CB 0.103 31.993 31.823 0.113 0.000 0.934 31 V HN 0.622 nan 8.190 nan 0.000 0.485 32 N N 4.754 123.473 118.700 0.033 0.000 2.508 32 N HA 0.025 4.765 4.740 0.000 0.000 0.264 32 N C 1.361 176.890 175.510 0.032 0.000 1.216 32 N CA -0.157 52.889 53.050 -0.007 0.000 0.943 32 N CB 0.688 39.126 38.487 -0.082 0.000 1.113 32 N HN 0.834 nan 8.380 nan 0.000 0.447 33 N N 2.800 121.437 118.700 -0.105 0.000 2.192 33 N HA -0.162 4.578 4.740 0.000 0.000 0.188 33 N C 1.444 176.993 175.510 0.064 0.000 1.013 33 N CA 1.226 54.134 53.050 -0.237 0.000 0.863 33 N CB -0.479 37.689 38.487 -0.532 0.000 0.990 33 N HN 0.268 nan 8.380 nan 0.000 0.430 34 V N 1.528 121.460 119.914 0.029 0.000 2.392 34 V HA -0.196 3.924 4.120 0.000 0.000 0.249 34 V C 2.436 178.526 176.094 -0.006 0.000 1.059 34 V CA 2.196 64.533 62.300 0.061 0.000 1.051 34 V CB -1.127 30.671 31.823 -0.041 0.000 0.658 34 V HN 0.430 nan 8.190 nan 0.000 0.455 35 T N -1.067 113.399 114.554 -0.147 0.000 2.915 35 T HA -0.170 4.180 4.350 0.000 0.000 0.269 35 T C 1.711 175.932 174.700 -0.799 0.000 1.071 35 T CA 1.340 63.152 62.100 -0.480 0.000 1.132 35 T CB -0.371 68.167 68.868 -0.551 0.000 0.878 35 T HN 0.474 nan 8.240 nan 0.000 0.479 36 Y N 0.236 120.198 120.300 -0.563 0.000 2.207 36 Y HA -0.117 4.433 4.550 0.000 0.000 0.287 36 Y C 2.009 177.381 175.900 -0.881 0.000 1.156 36 Y CA 0.769 58.515 58.100 -0.589 0.000 1.182 36 Y CB -0.736 37.431 38.460 -0.488 0.000 0.979 36 Y HN 0.341 nan 8.280 nan 0.000 0.521 37 Y N -1.385 118.618 120.300 -0.494 0.000 2.314 37 Y HA -0.117 4.433 4.550 0.000 0.000 0.293 37 Y C 2.460 178.230 175.900 -0.217 0.000 1.129 37 Y CA 0.570 58.401 58.100 -0.449 0.000 1.201 37 Y CB -0.595 37.713 38.460 -0.253 0.000 0.999 37 Y HN 0.078 nan 8.280 nan 0.000 0.541 38 A N 0.269 123.009 122.820 -0.134 0.000 1.902 38 A HA -0.170 4.150 4.320 0.000 0.000 0.217 38 A C 1.830 179.444 177.584 0.050 0.000 1.181 38 A CA 1.543 53.517 52.037 -0.106 0.000 0.623 38 A CB -1.098 17.768 19.000 -0.224 0.000 0.818 38 A HN 0.382 nan 8.150 nan 0.000 0.443 39 F N -0.518 119.435 119.950 0.005 0.000 2.095 39 F HA -0.147 4.380 4.527 0.000 0.000 0.298 39 F C 2.173 178.139 175.800 0.277 0.000 1.104 39 F CA 0.532 58.576 58.000 0.074 0.000 1.232 39 F CB -1.484 37.510 39.000 -0.011 0.000 0.987 39 F HN 0.214 nan 8.300 nan 0.000 0.475 40 F N 0.512 120.630 119.950 0.280 0.000 2.069 40 F HA -0.216 4.311 4.527 -0.000 0.000 0.298 40 F C 2.505 178.495 175.800 0.317 0.000 1.113 40 F CA 1.391 59.559 58.000 0.281 0.000 1.214 40 F CB -1.525 37.708 39.000 0.388 0.000 0.978 40 F HN 0.027 nan 8.300 nan 0.000 0.474 41 D N -0.506 120.157 120.400 0.438 0.000 2.178 41 D HA -0.116 4.524 4.640 0.000 0.000 0.201 41 D C 2.149 178.590 176.300 0.235 0.000 0.980 41 D CA 1.434 55.592 54.000 0.263 0.000 0.842 41 D CB -0.122 40.725 40.800 0.078 0.000 0.948 41 D HN 0.153 nan 8.370 nan 0.000 0.472 42 T N -0.384 114.310 114.554 0.233 0.000 2.770 42 T HA -0.021 4.329 4.350 0.000 0.000 0.263 42 T C 1.913 176.727 174.700 0.191 0.000 1.039 42 T CA 1.419 63.639 62.100 0.200 0.000 1.142 42 T CB -0.377 68.623 68.868 0.219 0.000 0.868 42 T HN 0.194 nan 8.240 nan 0.000 0.435 43 A N 1.065 124.007 122.820 0.204 0.000 1.883 43 A HA -0.077 4.243 4.320 0.000 0.000 0.217 43 A C 2.569 180.210 177.584 0.094 0.000 1.186 43 A CA 1.554 53.683 52.037 0.153 0.000 0.624 43 A CB -1.165 17.909 19.000 0.123 0.000 0.822 43 A HN 0.326 nan 8.150 nan 0.000 0.444 44 V N 1.257 121.175 119.914 0.007 0.000 2.220 44 V HA -0.307 3.813 4.120 0.000 0.000 0.246 44 V C 2.310 178.453 176.094 0.081 0.000 1.049 44 V CA 2.263 64.465 62.300 -0.164 0.000 1.003 44 V CB -0.955 30.512 31.823 -0.592 0.000 0.634 44 V HN 0.610 nan 8.190 nan 0.000 0.444 45 N N -0.157 118.642 118.700 0.165 0.000 2.223 45 N HA -0.148 4.592 4.740 0.000 0.000 0.185 45 N C 1.812 177.416 175.510 0.157 0.000 1.016 45 N CA 1.907 55.074 53.050 0.195 0.000 0.863 45 N CB -0.431 38.172 38.487 0.193 0.000 0.983 45 N HN 0.506 nan 8.380 nan 0.000 0.429 46 T N 0.864 115.509 114.554 0.152 0.000 2.635 46 T HA -0.207 4.143 4.350 0.000 0.000 0.267 46 T C 1.753 176.527 174.700 0.124 0.000 1.040 46 T CA 1.174 63.358 62.100 0.139 0.000 1.156 46 T CB -0.624 68.342 68.868 0.164 0.000 0.863 46 T HN 0.296 nan 8.240 nan 0.000 0.430 47 Y N 1.736 122.039 120.300 0.005 0.000 2.128 47 Y HA -0.127 4.423 4.550 0.000 0.000 0.284 47 Y C 2.113 178.000 175.900 -0.021 0.000 1.154 47 Y CA 1.214 59.258 58.100 -0.094 0.000 1.149 47 Y CB -0.507 37.822 38.460 -0.219 0.000 0.976 47 Y HN 0.131 nan 8.280 nan 0.000 0.505 48 L N -0.612 120.695 121.223 0.140 0.000 2.083 48 L HA -0.240 4.100 4.340 0.000 0.000 0.209 48 L C 2.314 179.183 176.870 -0.002 0.000 1.083 48 L CA 1.511 56.413 54.840 0.104 0.000 0.752 48 L CB -0.575 41.635 42.059 0.251 0.000 0.899 48 L HN 0.297 nan 8.230 nan 0.000 0.433 49 I N -0.244 120.337 120.570 0.018 0.000 2.233 49 I HA -0.230 3.940 4.170 0.000 0.000 0.243 49 I C 2.280 178.367 176.117 -0.051 0.000 1.093 49 I CA 1.323 62.624 61.300 0.002 0.000 1.380 49 I CB -0.209 37.812 38.000 0.034 0.000 1.067 49 I HN 0.233 nan 8.210 nan 0.000 0.413 50 E N 0.246 120.397 120.200 -0.082 0.000 2.285 50 E HA -0.025 4.325 4.350 0.000 0.000 0.194 50 E C 1.836 178.331 176.600 -0.175 0.000 0.997 50 E CA 0.476 56.820 56.400 -0.093 0.000 0.845 50 E CB 0.174 29.848 29.700 -0.044 0.000 0.782 50 E HN 0.359 nan 8.360 nan 0.000 0.491 51 R N -0.502 119.793 120.500 -0.342 0.000 2.394 51 R HA 0.146 4.486 4.340 0.000 0.000 0.220 51 R C 1.469 177.585 176.300 -0.306 0.000 0.887 51 R CA 0.600 56.454 56.100 -0.411 0.000 1.034 51 R CB 1.230 31.059 30.300 -0.785 0.000 1.179 51 R HN 0.147 nan 8.270 nan 0.000 0.561 52 G N -0.680 107.975 108.800 -0.242 0.000 3.228 52 G HA2 0.245 4.205 3.960 0.000 0.000 0.245 52 G HA3 0.245 4.205 3.960 0.000 0.000 0.245 52 G C 0.772 175.634 174.900 -0.063 0.000 1.051 52 G CA 0.352 45.381 45.100 -0.119 0.000 0.809 52 G HN 0.306 nan 8.290 nan 0.000 0.531 53 G N -0.012 108.754 108.800 -0.057 0.000 2.143 53 G HA2 -0.242 3.718 3.960 0.000 0.000 0.248 53 G HA3 -0.242 3.718 3.960 0.000 0.000 0.248 53 G C 0.396 175.294 174.900 -0.002 0.000 0.991 53 G CA 0.226 45.310 45.100 -0.028 0.000 0.689 53 G HN 0.804 nan 8.290 nan 0.000 0.522 54 L N 1.258 122.491 121.223 0.017 0.000 2.601 54 L HA 0.445 4.785 4.340 0.000 0.000 0.277 54 L C 0.126 177.021 176.870 0.041 0.000 1.219 54 L CA 0.309 55.181 54.840 0.053 0.000 0.915 54 L CB 0.794 42.911 42.059 0.098 0.000 1.160 54 L HN 0.224 nan 8.230 nan 0.000 0.494 55 D N 4.752 125.177 120.400 0.042 0.000 2.461 55 D HA 0.156 4.797 4.640 0.000 0.000 0.240 55 D C 0.973 177.297 176.300 0.039 0.000 1.094 55 D CA -0.353 53.667 54.000 0.034 0.000 0.868 55 D CB 0.550 41.365 40.800 0.024 0.000 1.062 55 D HN 0.556 nan 8.370 nan 0.000 0.530 56 I N 0.311 120.906 120.570 0.041 0.000 2.761 56 I HA -0.069 4.101 4.170 0.000 0.000 0.261 56 I C 1.305 177.441 176.117 0.031 0.000 1.198 56 I CA 0.273 61.598 61.300 0.041 0.000 1.482 56 I CB 0.108 38.137 38.000 0.047 0.000 1.100 56 I HN 0.145 nan 8.210 nan 0.000 0.445 57 Q N 2.040 121.857 119.800 0.027 0.000 2.096 57 Q HA 0.086 4.426 4.340 0.000 0.000 0.197 57 Q C 1.934 177.945 176.000 0.019 0.000 0.964 57 Q CA 1.832 57.648 55.803 0.022 0.000 0.838 57 Q CB -0.052 28.698 28.738 0.020 0.000 0.906 57 Q HN 0.700 nan 8.270 nan 0.000 0.444 58 G N -0.386 108.426 108.800 0.020 0.000 3.815 58 G HA2 0.303 4.263 3.960 0.000 0.000 0.265 58 G HA3 0.303 4.263 3.960 0.000 0.000 0.265 58 G C 0.377 175.289 174.900 0.019 0.000 1.026 58 G CA 0.178 45.288 45.100 0.017 0.000 0.868 58 G HN 0.313 nan 8.290 nan 0.000 0.476 59 G N -0.049 108.765 108.800 0.024 0.000 2.544 59 G HA2 0.329 4.289 3.960 0.000 0.000 0.242 59 G HA3 0.329 4.289 3.960 0.000 0.000 0.242 59 G C 0.486 175.403 174.900 0.029 0.000 1.247 59 G CA -0.122 44.994 45.100 0.027 0.000 0.840 59 G HN 0.228 nan 8.290 nan 0.000 0.578 60 E N -0.473 119.744 120.200 0.027 0.000 2.158 60 E HA 0.018 4.368 4.350 0.000 0.000 0.191 60 E C 0.500 177.124 176.600 0.040 0.000 0.982 60 E CA 0.335 56.752 56.400 0.027 0.000 0.823 60 E CB 0.259 29.971 29.700 0.021 0.000 0.766 60 E HN 0.218 nan 8.360 nan 0.000 0.468 61 V N 2.367 122.313 119.914 0.054 0.000 2.495 61 V HA 0.355 4.475 4.120 0.000 0.000 0.298 61 V C -0.058 176.115 176.094 0.132 0.000 1.031 61 V CA -0.685 61.670 62.300 0.092 0.000 0.871 61 V CB 1.370 33.249 31.823 0.094 0.000 0.988 61 V HN 0.139 nan 8.190 nan 0.000 0.432 62 I N 1.219 121.867 120.570 0.129 0.000 2.892 62 I HA 0.979 5.149 4.170 0.000 0.000 0.306 62 I C 0.277 176.348 176.117 -0.077 0.000 1.078 62 I CA -0.856 60.488 61.300 0.073 0.000 1.032 62 I CB 2.397 40.402 38.000 0.008 0.000 1.229 62 I HN 0.618 nan 8.210 nan 0.000 0.435 63 G N 4.861 113.448 108.800 -0.355 0.000 2.319 63 G HA2 0.607 4.567 3.960 0.000 0.000 0.308 63 G HA3 0.607 4.567 3.960 0.000 0.000 0.308 63 G C -0.783 173.728 174.900 -0.648 0.000 1.117 63 G CA -0.641 43.788 45.100 -1.118 0.000 0.903 63 G HN 0.558 nan 8.290 nan 0.000 0.436 64 L N 2.683 123.660 121.223 -0.410 0.000 2.295 64 L HA 0.292 4.632 4.340 0.000 0.000 0.285 64 L C 0.118 177.041 176.870 0.087 0.000 1.035 64 L CA -1.135 53.637 54.840 -0.113 0.000 0.806 64 L CB 2.104 44.114 42.059 -0.080 0.000 1.214 64 L HN 0.151 nan 8.230 nan 0.000 0.426 65 V N 4.338 124.334 119.914 0.136 0.000 2.425 65 V HA -0.055 4.065 4.120 0.000 0.000 0.276 65 V C 1.158 177.282 176.094 0.050 0.000 1.017 65 V CA 0.122 62.486 62.300 0.105 0.000 1.062 65 V CB 1.031 32.760 31.823 -0.156 0.000 0.997 65 V HN 0.734 nan 8.190 nan 0.000 0.476 66 V N 2.326 122.295 119.914 0.092 0.000 3.174 66 V HA 0.303 4.423 4.120 0.000 0.000 0.254 66 V C 0.740 176.861 176.094 0.045 0.000 1.120 66 V CA 1.033 63.364 62.300 0.051 0.000 1.114 66 V CB 0.132 31.987 31.823 0.053 0.000 0.756 66 V HN 0.912 nan 8.190 nan 0.000 0.467 67 S N -0.271 115.475 115.700 0.078 0.000 2.615 67 S HA 0.751 5.221 4.470 0.000 0.000 0.268 67 S C -0.677 174.003 174.600 0.132 0.000 1.146 67 S CA 0.140 58.381 58.200 0.068 0.000 0.818 67 S CB 1.558 64.798 63.200 0.067 0.000 1.111 67 S HN 1.919 nan 8.310 nan 0.000 0.465 68 S N -0.097 115.678 115.700 0.124 0.000 2.615 68 S HA 0.916 5.386 4.470 0.000 0.000 0.268 68 S C -0.797 173.966 174.600 0.271 0.000 1.146 68 S CA -0.093 58.264 58.200 0.261 0.000 0.818 68 S CB 0.795 64.149 63.200 0.256 0.000 1.111 68 S HN 2.463 nan 8.310 nan 0.000 0.465 69 S N -0.752 115.215 115.700 0.446 0.000 2.636 69 S HA 0.843 5.313 4.470 0.000 0.000 0.266 69 S C -1.181 173.616 174.600 0.329 0.000 1.147 69 S CA -0.549 57.886 58.200 0.392 0.000 0.815 69 S CB 1.022 64.336 63.200 0.190 0.000 1.119 69 S HN 2.179 nan 8.310 nan 0.000 0.470 70 C N 1.051 120.391 119.300 0.066 0.000 3.247 70 C HA 0.695 5.155 4.460 0.000 0.000 0.375 70 C C -2.218 172.467 174.990 -0.509 0.000 1.102 70 C CA -0.298 58.537 59.018 -0.306 0.000 1.227 70 C CB 0.856 28.122 27.740 -0.791 0.000 1.586 70 C HN 0.966 nan 8.230 nan 0.000 0.544 71 D N 2.524 122.528 120.400 -0.661 0.000 2.350 71 D HA 0.497 5.137 4.640 0.000 0.000 0.245 71 D C -1.426 174.141 176.300 -1.222 0.000 1.036 71 D CA 0.035 53.612 54.000 -0.705 0.000 0.848 71 D CB 1.483 42.024 40.800 -0.432 0.000 1.307 71 D HN 0.551 nan 8.370 nan 0.000 0.469 72 Y N 0.625 120.505 120.300 -0.701 0.000 2.341 72 Y HA 0.298 4.848 4.550 -0.000 0.000 0.338 72 Y C 0.648 176.208 175.900 -0.567 0.000 0.965 72 Y CA -0.835 56.825 58.100 -0.733 0.000 1.108 72 Y CB 0.988 39.122 38.460 -0.544 0.000 1.180 72 Y HN 0.321 nan 8.280 nan 0.000 0.458 73 F N 0.793 120.756 119.950 0.022 0.000 2.500 73 F HA 0.574 5.101 4.527 0.000 0.000 0.285 73 F C 0.989 176.794 175.800 0.008 0.000 1.088 73 F CA 0.153 58.158 58.000 0.008 0.000 1.432 73 F CB 0.536 39.532 39.000 -0.007 0.000 1.131 73 F HN 0.495 nan 8.300 nan 0.000 0.582 74 A N 0.253 123.179 122.820 0.176 0.000 2.589 74 A HA 0.587 4.907 4.320 0.000 0.000 0.296 74 A C -2.818 174.808 177.584 0.071 0.000 1.062 74 A CA -1.306 50.783 52.037 0.087 0.000 0.686 74 A CB 0.507 19.566 19.000 0.097 0.000 1.282 74 A HN -0.166 nan 8.150 nan 0.000 0.404 75 P HA 0.496 nan 4.420 nan 0.000 0.274 75 P C -0.049 177.310 177.300 0.097 0.000 1.231 75 P CA -0.102 62.983 63.100 -0.025 0.000 0.790 75 P CB 1.140 32.565 31.700 -0.458 0.000 0.951 76 V N -1.848 118.193 119.914 0.211 0.000 3.204 76 V HA 1.008 5.128 4.120 0.000 0.000 0.316 76 V C -0.558 175.689 176.094 0.256 0.000 1.160 76 V CA -1.348 61.069 62.300 0.195 0.000 1.044 76 V CB 1.194 33.098 31.823 0.134 0.000 1.136 76 V HN 0.811 nan 8.190 nan 0.000 0.455 77 A N 0.513 123.442 122.820 0.183 0.000 2.574 77 A HA 0.728 5.048 4.320 0.000 0.000 0.297 77 A C -1.100 176.550 177.584 0.109 0.000 1.062 77 A CA -0.549 51.575 52.037 0.147 0.000 0.686 77 A CB 1.339 20.389 19.000 0.083 0.000 1.285 77 A HN 1.546 nan 8.150 nan 0.000 0.403 78 F N 4.020 123.958 119.950 -0.019 0.000 2.563 78 F HA 0.497 5.024 4.527 0.000 0.000 0.363 78 F C -1.479 174.309 175.800 -0.020 0.000 1.123 78 F CA -1.120 56.872 58.000 -0.014 0.000 1.307 78 F CB 1.086 40.059 39.000 -0.045 0.000 1.115 78 F HN 0.319 nan 8.300 nan 0.000 0.592 79 P HA 0.081 nan 4.420 nan 0.000 0.248 79 P C -0.907 176.179 177.300 -0.356 0.000 1.708 79 P CA 0.055 62.519 63.100 -1.060 0.000 1.062 79 P CB 0.156 31.187 31.700 -1.115 0.000 1.562 80 Q N 0.680 120.383 119.800 -0.161 0.000 2.443 80 Q HA 0.253 4.593 4.340 0.000 0.000 0.232 80 Q C 0.120 176.089 176.000 -0.051 0.000 1.026 80 Q CA -0.043 55.715 55.803 -0.075 0.000 0.924 80 Q CB 0.943 29.670 28.738 -0.017 0.000 1.256 80 Q HN 0.124 nan 8.270 nan 0.000 0.519 81 R N 1.538 122.015 120.500 -0.039 0.000 2.295 81 R HA 0.496 4.836 4.340 0.000 0.000 0.324 81 R C -0.304 175.975 176.300 -0.034 0.000 0.968 81 R CA -0.186 55.892 56.100 -0.037 0.000 0.837 81 R CB 0.668 30.949 30.300 -0.031 0.000 1.133 81 R HN 0.542 nan 8.270 nan 0.000 0.450 82 I N -2.181 118.348 120.570 -0.067 0.000 3.239 82 I HA 0.677 4.847 4.170 0.000 0.000 0.314 82 I C -1.140 174.933 176.117 -0.073 0.000 1.126 82 I CA -0.907 60.346 61.300 -0.079 0.000 0.973 82 I CB 2.720 40.603 38.000 -0.194 0.000 1.252 82 I HN 0.549 nan 8.210 nan 0.000 0.463 83 E N 2.770 122.965 120.200 -0.009 0.000 2.347 83 E HA 0.381 4.731 4.350 0.000 0.000 0.285 83 E C -1.827 174.885 176.600 0.186 0.000 0.925 83 E CA -0.817 55.637 56.400 0.089 0.000 0.779 83 E CB 1.895 31.675 29.700 0.134 0.000 1.233 83 E HN 0.565 nan 8.360 nan 0.000 0.414 84 M N 2.346 122.032 119.600 0.143 0.000 2.209 84 M HA 0.418 4.898 4.480 0.000 0.000 0.355 84 M C 0.351 176.704 176.300 0.088 0.000 1.171 84 M CA -0.499 54.866 55.300 0.108 0.000 1.069 84 M CB 0.896 33.535 32.600 0.064 0.000 1.622 84 M HN 0.626 nan 8.290 nan 0.000 0.459 85 G N 2.815 111.591 108.800 -0.040 0.000 2.348 85 G HA2 0.609 4.569 3.960 0.000 0.000 0.312 85 G HA3 0.609 4.569 3.960 0.000 0.000 0.312 85 G C -1.507 173.140 174.900 -0.421 0.000 1.126 85 G CA -0.362 44.424 45.100 -0.524 0.000 0.865 85 G HN 0.612 nan 8.290 nan 0.000 0.474 86 L N 2.150 123.177 121.223 -0.327 0.000 2.386 86 L HA 0.876 5.216 4.340 0.000 0.000 0.271 86 L C -0.024 176.827 176.870 -0.032 0.000 0.993 86 L CA -0.908 53.848 54.840 -0.141 0.000 0.819 86 L CB 1.727 43.678 42.059 -0.180 0.000 1.294 86 L HN 0.808 nan 8.230 nan 0.000 0.414 87 R N 3.206 123.726 120.500 0.033 0.000 2.764 87 R HA 0.778 5.119 4.340 0.000 0.000 0.270 87 R C -2.042 174.234 176.300 -0.039 0.000 1.014 87 R CA -0.939 55.135 56.100 -0.043 0.000 0.904 87 R CB 1.678 31.913 30.300 -0.108 0.000 1.236 87 R HN 0.375 nan 8.270 nan 0.000 0.466 88 V N 2.133 122.002 119.914 -0.075 0.000 2.334 88 V HA 0.362 4.482 4.120 0.000 0.000 0.281 88 V C 0.969 176.997 176.094 -0.110 0.000 1.016 88 V CA 0.072 62.312 62.300 -0.100 0.000 0.832 88 V CB 0.994 32.754 31.823 -0.104 0.000 0.999 88 V HN 1.017 nan 8.190 nan 0.000 0.439 89 A N 6.334 129.083 122.820 -0.118 0.000 1.897 89 A HA 0.125 4.445 4.320 0.000 0.000 0.215 89 A C 0.947 178.478 177.584 -0.089 0.000 1.181 89 A CA 0.892 52.871 52.037 -0.097 0.000 0.620 89 A CB 0.141 19.092 19.000 -0.082 0.000 0.821 89 A HN 0.810 nan 8.150 nan 0.000 0.443 90 R N -1.640 118.795 120.500 -0.108 0.000 2.604 90 R HA 0.634 4.974 4.340 0.000 0.000 0.270 90 R C -1.892 174.346 176.300 -0.103 0.000 1.052 90 R CA -0.845 55.202 56.100 -0.088 0.000 0.902 90 R CB 1.045 31.309 30.300 -0.060 0.000 1.233 90 R HN 0.096 nan 8.270 nan 0.000 0.455 91 L N 2.076 123.254 121.223 -0.074 0.000 2.265 91 L HA 0.628 4.968 4.340 0.000 0.000 0.289 91 L C -0.069 176.781 176.870 -0.034 0.000 1.033 91 L CA 0.182 54.986 54.840 -0.060 0.000 0.814 91 L CB 1.399 43.428 42.059 -0.051 0.000 1.203 91 L HN 0.905 nan 8.230 nan 0.000 0.423 92 G N 3.136 111.927 108.800 -0.015 0.000 2.671 92 G HA2 0.189 4.149 3.960 0.000 0.000 0.275 92 G HA3 0.189 4.149 3.960 0.000 0.000 0.275 92 G C 0.483 175.388 174.900 0.009 0.000 1.368 92 G CA -0.422 44.678 45.100 0.001 0.000 1.044 92 G HN 0.617 nan 8.290 nan 0.000 0.543 93 N N -0.150 118.559 118.700 0.016 0.000 2.171 93 N HA -0.101 4.639 4.740 0.000 0.000 0.184 93 N C 1.794 177.324 175.510 0.035 0.000 1.021 93 N CA 1.776 54.834 53.050 0.014 0.000 0.854 93 N CB 0.063 38.558 38.487 0.014 0.000 0.994 93 N HN 0.457 nan 8.380 nan 0.000 0.426 94 S N -1.456 114.288 115.700 0.073 0.000 2.937 94 S HA 0.305 4.775 4.470 0.000 0.000 0.252 94 S C 0.077 174.821 174.600 0.241 0.000 1.022 94 S CA -0.634 57.650 58.200 0.140 0.000 1.079 94 S CB 0.112 63.379 63.200 0.112 0.000 1.035 94 S HN 0.205 nan 8.310 nan 0.000 0.594 95 S N -0.143 115.677 115.700 0.199 0.000 2.625 95 S HA 0.850 5.320 4.470 0.000 0.000 0.271 95 S C -1.323 173.355 174.600 0.130 0.000 1.161 95 S CA -0.660 57.661 58.200 0.203 0.000 0.820 95 S CB 1.693 64.954 63.200 0.103 0.000 1.137 95 S HN 0.945 nan 8.310 nan 0.000 0.470 96 V N 0.734 120.683 119.914 0.058 0.000 2.969 96 V HA 0.539 4.659 4.120 0.000 0.000 0.304 96 V C -2.006 173.884 176.094 -0.338 0.000 1.192 96 V CA -0.496 61.712 62.300 -0.153 0.000 0.962 96 V CB 2.152 33.848 31.823 -0.212 0.000 1.045 96 V HN 1.054 nan 8.190 nan 0.000 0.428 97 Q N 5.452 125.056 119.800 -0.327 0.000 2.314 97 Q HA 0.528 4.868 4.340 0.000 0.000 0.259 97 Q C -1.688 174.071 176.000 -0.401 0.000 0.951 97 Q CA -0.320 55.311 55.803 -0.286 0.000 0.909 97 Q CB 1.896 30.560 28.738 -0.123 0.000 1.236 97 Q HN 0.728 nan 8.270 nan 0.000 0.444 98 Y N 0.628 120.762 120.300 -0.276 0.000 2.320 98 Y HA 0.310 4.860 4.550 0.000 0.000 0.324 98 Y C 0.324 176.054 175.900 -0.283 0.000 1.190 98 Y CA -0.708 57.183 58.100 -0.348 0.000 1.215 98 Y CB 1.193 39.272 38.460 -0.635 0.000 1.221 98 Y HN 0.489 nan 8.280 nan 0.000 0.486 99 E N 2.360 122.535 120.200 -0.042 0.000 2.199 99 E HA 0.619 4.969 4.350 0.000 0.000 0.269 99 E C -1.525 175.057 176.600 -0.030 0.000 0.899 99 E CA -0.650 55.727 56.400 -0.038 0.000 0.772 99 E CB 1.661 31.371 29.700 0.016 0.000 1.155 99 E HN 0.393 nan 8.360 nan 0.000 0.408 100 L N 1.231 122.311 121.223 -0.238 0.000 2.303 100 L HA 0.899 5.239 4.340 0.000 0.000 0.256 100 L C -0.965 175.667 176.870 -0.397 0.000 1.034 100 L CA -0.846 53.749 54.840 -0.407 0.000 0.832 100 L CB 2.007 43.616 42.059 -0.750 0.000 1.403 100 L HN 0.592 nan 8.230 nan 0.000 0.419 101 A N 1.142 123.668 122.820 -0.490 0.000 2.517 101 A HA 0.709 5.029 4.320 0.000 0.000 0.297 101 A C -1.801 175.533 177.584 -0.417 0.000 1.050 101 A CA -0.369 51.382 52.037 -0.478 0.000 0.694 101 A CB 1.375 19.901 19.000 -0.790 0.000 1.277 101 A HN 0.674 nan 8.150 nan 0.000 0.400 102 L N 2.033 123.077 121.223 -0.300 0.000 2.289 102 L HA 0.814 5.154 4.340 0.000 0.000 0.285 102 L C -1.570 175.027 176.870 -0.455 0.000 1.049 102 L CA -0.533 54.204 54.840 -0.172 0.000 0.804 102 L CB 0.637 42.755 42.059 0.099 0.000 1.195 102 L HN 0.666 nan 8.230 nan 0.000 0.428 103 F N 4.666 124.641 119.950 0.042 0.000 2.532 103 F HA 0.445 4.973 4.527 0.000 0.000 0.321 103 F C -0.329 175.479 175.800 0.013 0.000 1.089 103 F CA -0.771 57.255 58.000 0.044 0.000 0.926 103 F CB 1.929 40.953 39.000 0.041 0.000 1.168 103 F HN 0.265 nan 8.300 nan 0.000 0.459 104 L N 2.651 123.995 121.223 0.202 0.000 2.289 104 L HA 0.385 4.725 4.340 0.000 0.000 0.285 104 L C 0.164 177.092 176.870 0.097 0.000 1.049 104 L CA -0.299 54.607 54.840 0.110 0.000 0.804 104 L CB 1.117 43.231 42.059 0.091 0.000 1.195 104 L HN 0.646 nan 8.230 nan 0.000 0.428 105 E N 3.897 124.124 120.200 0.045 0.000 2.480 105 E HA 0.264 4.614 4.350 0.000 0.000 0.258 105 E C 0.950 177.557 176.600 0.013 0.000 0.984 105 E CA 1.060 57.468 56.400 0.013 0.000 0.930 105 E CB 0.133 29.827 29.700 -0.010 0.000 0.936 105 E HN 0.996 nan 8.360 nan 0.000 0.466 106 G N 3.642 112.442 108.800 -0.000 0.000 2.199 106 G HA2 -0.234 3.726 3.960 0.000 0.000 0.254 106 G HA3 -0.234 3.726 3.960 0.000 0.000 0.254 106 G C 0.032 174.944 174.900 0.021 0.000 0.982 106 G CA 0.024 45.124 45.100 0.001 0.000 0.632 106 G HN 0.525 nan 8.290 nan 0.000 0.529 107 Q N -0.303 119.528 119.800 0.052 0.000 2.282 107 Q HA 0.502 4.842 4.340 0.000 0.000 0.260 107 Q C 1.504 177.569 176.000 0.108 0.000 0.964 107 Q CA -0.254 55.596 55.803 0.079 0.000 0.880 107 Q CB 1.488 30.286 28.738 0.101 0.000 1.286 107 Q HN 0.681 nan 8.270 nan 0.000 0.445 108 R N 0.872 121.423 120.500 0.086 0.000 2.073 108 R HA 0.059 4.399 4.340 0.000 0.000 0.229 108 R C 0.039 176.464 176.300 0.208 0.000 1.120 108 R CA 0.785 56.936 56.100 0.085 0.000 0.967 108 R CB 0.061 30.386 30.300 0.041 0.000 0.862 108 R HN 0.453 nan 8.270 nan 0.000 0.436 109 E N 1.541 121.857 120.200 0.193 0.000 2.283 109 E HA 0.384 4.735 4.350 0.000 0.000 0.278 109 E C -0.654 176.075 176.600 0.216 0.000 1.027 109 E CA -0.519 55.999 56.400 0.196 0.000 0.843 109 E CB 1.383 31.120 29.700 0.063 0.000 1.062 109 E HN 0.361 nan 8.360 nan 0.000 0.401 110 A N 2.036 124.928 122.820 0.119 0.000 2.540 110 A HA -0.040 4.280 4.320 0.000 0.000 0.239 110 A C 0.932 178.560 177.584 0.072 0.000 1.061 110 A CA -0.381 51.518 52.037 -0.229 0.000 0.758 110 A CB 0.082 18.878 19.000 -0.340 0.000 0.991 110 A HN 0.932 nan 8.150 nan 0.000 0.502 111 C N 1.568 120.899 119.300 0.052 0.000 2.467 111 C HA 0.444 4.904 4.460 0.000 0.000 0.279 111 C C 1.428 176.557 174.990 0.231 0.000 1.347 111 C CA 0.952 60.090 59.018 0.200 0.000 1.748 111 C CB -1.528 26.322 27.740 0.183 0.000 1.977 111 C HN 1.105 nan 8.230 nan 0.000 0.501 112 A N -0.833 122.057 122.820 0.116 0.000 2.605 112 A HA 0.763 5.083 4.320 0.000 0.000 0.294 112 A C -1.536 175.995 177.584 -0.088 0.000 1.062 112 A CA 0.299 52.190 52.037 -0.243 0.000 0.682 112 A CB 0.459 19.301 19.000 -0.263 0.000 1.278 112 A HN 0.736 nan 8.150 nan 0.000 0.410 113 A N 0.189 122.891 122.820 -0.198 0.000 2.455 113 A HA 0.954 5.274 4.320 0.000 0.000 0.300 113 A C -0.072 177.487 177.584 -0.042 0.000 1.040 113 A CA 0.119 52.157 52.037 0.002 0.000 0.697 113 A CB 1.465 20.603 19.000 0.230 0.000 1.265 113 A HN 2.479 nan 8.150 nan 0.000 0.407 114 G N 0.576 109.358 108.800 -0.031 0.000 2.788 114 G HA2 0.780 4.740 3.960 0.000 0.000 0.293 114 G HA3 0.780 4.740 3.960 0.000 0.000 0.293 114 G C -1.001 173.820 174.900 -0.132 0.000 1.392 114 G CA -0.609 44.498 45.100 0.013 0.000 0.810 114 G HN 1.218 nan 8.290 nan 0.000 0.508 115 R N -1.515 119.014 120.500 0.048 0.000 2.771 115 R HA 0.843 5.183 4.340 0.000 0.000 0.274 115 R C -1.418 175.046 176.300 0.273 0.000 0.987 115 R CA -0.938 55.186 56.100 0.041 0.000 0.908 115 R CB 2.056 32.385 30.300 0.049 0.000 1.213 115 R HN 0.978 nan 8.270 nan 0.000 0.468 116 F N -0.723 119.284 119.950 0.095 0.000 2.686 116 F HA 0.712 5.239 4.527 0.000 0.000 0.311 116 F C -2.002 173.891 175.800 0.154 0.000 1.128 116 F CA -1.287 56.802 58.000 0.149 0.000 0.946 116 F CB 1.831 40.946 39.000 0.192 0.000 1.336 116 F HN 0.206 nan 8.300 nan 0.000 0.457 117 V N 1.922 122.174 119.914 0.564 0.000 2.487 117 V HA 0.391 4.511 4.120 0.000 0.000 0.298 117 V C -0.853 175.480 176.094 0.398 0.000 1.028 117 V CA -0.479 61.996 62.300 0.292 0.000 0.860 117 V CB 1.434 33.351 31.823 0.157 0.000 0.991 117 V HN 0.896 nan 8.190 nan 0.000 0.427 118 H N 2.071 121.277 119.070 0.227 0.000 2.463 118 H HA 0.693 5.249 4.556 0.000 0.000 0.332 118 H C -0.790 174.475 175.328 -0.105 0.000 1.127 118 H CA -0.719 55.363 56.048 0.056 0.000 1.238 118 H CB 2.152 31.893 29.762 -0.036 0.000 1.478 118 H HN 0.454 nan 8.280 nan 0.000 0.499 119 V N 4.345 124.223 119.914 -0.061 0.000 2.581 119 V HA 0.201 4.321 4.120 0.000 0.000 0.303 119 V C -0.655 175.236 176.094 -0.338 0.000 1.041 119 V CA -0.648 61.600 62.300 -0.086 0.000 0.907 119 V CB 1.459 33.285 31.823 0.005 0.000 0.994 119 V HN 0.552 nan 8.190 nan 0.000 0.442 120 F N 3.831 123.794 119.950 0.022 0.000 2.404 120 F HA 0.662 5.189 4.527 0.000 0.000 0.354 120 F C 0.225 176.024 175.800 -0.002 0.000 1.122 120 F CA -0.489 57.507 58.000 -0.007 0.000 1.080 120 F CB 1.778 40.778 39.000 0.001 0.000 1.131 120 F HN 0.386 nan 8.300 nan 0.000 0.471 121 V N -0.055 119.928 119.914 0.115 0.000 3.074 121 V HA 0.555 4.675 4.120 0.000 0.000 0.314 121 V C -0.523 175.613 176.094 0.070 0.000 1.117 121 V CA -1.040 61.302 62.300 0.070 0.000 1.014 121 V CB 1.896 33.731 31.823 0.020 0.000 1.057 121 V HN 0.689 nan 8.190 nan 0.000 0.438 122 E N 1.135 121.364 120.200 0.049 0.000 2.290 122 E HA 0.225 4.575 4.350 0.000 0.000 0.277 122 E C 0.773 177.390 176.600 0.028 0.000 1.035 122 E CA -0.277 56.146 56.400 0.039 0.000 0.873 122 E CB 1.103 30.822 29.700 0.030 0.000 1.029 122 E HN 0.715 nan 8.360 nan 0.000 0.419 123 R N 3.305 123.821 120.500 0.027 0.000 2.081 123 R HA -0.230 4.110 4.340 0.000 0.000 0.235 123 R C 2.376 178.683 176.300 0.012 0.000 1.131 123 R CA 2.016 58.127 56.100 0.018 0.000 0.960 123 R CB 0.001 30.313 30.300 0.020 0.000 0.856 123 R HN 0.525 nan 8.270 nan 0.000 0.436 124 R N 0.259 120.766 120.500 0.013 0.000 2.057 124 R HA -0.075 4.265 4.340 0.000 0.000 0.229 124 R C 2.222 178.527 176.300 0.009 0.000 1.136 124 R CA 2.001 58.107 56.100 0.010 0.000 0.952 124 R CB -1.472 28.834 30.300 0.010 0.000 0.848 124 R HN 0.594 nan 8.270 nan 0.000 0.430 125 S N -1.990 113.716 115.700 0.011 0.000 2.458 125 S HA 0.125 4.595 4.470 0.000 0.000 0.223 125 S C 1.165 175.770 174.600 0.009 0.000 1.019 125 S CA 0.990 59.196 58.200 0.009 0.000 0.937 125 S CB 0.230 63.436 63.200 0.011 0.000 0.788 125 S HN 0.746 nan 8.310 nan 0.000 0.511 126 S N 0.496 116.203 115.700 0.011 0.000 3.382 126 S HA -0.155 4.316 4.470 0.000 0.000 0.293 126 S C 0.132 174.741 174.600 0.014 0.000 1.262 126 S CA 0.530 58.735 58.200 0.009 0.000 0.969 126 S CB -1.473 61.729 63.200 0.003 0.000 1.136 126 S HN 0.733 nan 8.310 nan 0.000 0.635 127 R N 1.383 121.894 120.500 0.018 0.000 2.522 127 R HA 0.220 4.560 4.340 0.000 0.000 0.284 127 R C -2.557 173.762 176.300 0.032 0.000 1.032 127 R CA -1.175 54.938 56.100 0.022 0.000 1.049 127 R CB 0.030 30.342 30.300 0.021 0.000 0.956 127 R HN 0.152 nan 8.270 nan 0.000 0.422 128 P HA -0.036 nan 4.420 nan 0.000 0.267 128 P C -0.901 176.434 177.300 0.057 0.000 1.200 128 P CA 0.071 63.204 63.100 0.055 0.000 0.772 128 P CB 0.792 32.522 31.700 0.050 0.000 0.855 129 V N 1.967 121.929 119.914 0.079 0.000 3.049 129 V HA 0.702 4.822 4.120 0.000 0.000 0.309 129 V C -0.890 175.243 176.094 0.066 0.000 1.148 129 V CA -1.142 61.196 62.300 0.062 0.000 0.990 129 V CB 2.081 33.938 31.823 0.058 0.000 1.039 129 V HN 0.659 nan 8.190 nan 0.000 0.430 130 A N 5.546 128.385 122.820 0.033 0.000 2.540 130 A HA 0.434 4.754 4.320 0.000 0.000 0.239 130 A C 0.228 177.800 177.584 -0.020 0.000 1.061 130 A CA 0.000 52.044 52.037 0.012 0.000 0.758 130 A CB -0.326 18.672 19.000 -0.004 0.000 0.991 130 A HN 0.834 nan 8.150 nan 0.000 0.502 131 I N 3.696 124.221 120.570 -0.074 0.000 2.821 131 I HA -0.012 4.158 4.170 0.000 0.000 0.294 131 I C -1.712 174.292 176.117 -0.189 0.000 1.210 131 I CA -0.878 60.267 61.300 -0.258 0.000 1.430 131 I CB -0.006 37.761 38.000 -0.388 0.000 1.356 131 I HN 0.465 nan 8.210 nan 0.000 0.563 132 P HA -0.089 nan 4.420 nan 0.000 0.267 132 P C 0.287 177.515 177.300 -0.120 0.000 1.201 132 P CA -0.019 63.010 63.100 -0.117 0.000 0.775 132 P CB 0.540 32.180 31.700 -0.100 0.000 0.854 133 Q N 1.870 121.624 119.800 -0.077 0.000 2.050 133 Q HA -0.217 4.123 4.340 0.000 0.000 0.202 133 Q C 1.878 177.840 176.000 -0.063 0.000 0.980 133 Q CA 1.860 57.626 55.803 -0.063 0.000 0.840 133 Q CB -0.681 28.032 28.738 -0.041 0.000 0.898 133 Q HN 0.493 nan 8.270 nan 0.000 0.424 134 E N -0.567 119.598 120.200 -0.059 0.000 2.118 134 E HA -0.189 4.161 4.350 0.000 0.000 0.195 134 E C 1.898 178.460 176.600 -0.063 0.000 0.992 134 E CA 1.136 57.505 56.400 -0.052 0.000 0.804 134 E CB -0.114 29.559 29.700 -0.044 0.000 0.741 134 E HN 0.388 nan 8.360 nan 0.000 0.458 135 L N -0.060 121.107 121.223 -0.095 0.000 2.093 135 L HA -0.145 4.196 4.340 0.000 0.000 0.208 135 L C 2.670 179.485 176.870 -0.093 0.000 1.085 135 L CA 0.877 55.650 54.840 -0.112 0.000 0.755 135 L CB -0.235 41.675 42.059 -0.247 0.000 0.904 135 L HN 0.050 nan 8.230 nan 0.000 0.435 136 R N -0.058 120.376 120.500 -0.110 0.000 2.081 136 R HA -0.153 4.187 4.340 0.000 0.000 0.235 136 R C 1.908 178.193 176.300 -0.025 0.000 1.131 136 R CA 1.520 57.574 56.100 -0.077 0.000 0.960 136 R CB -0.402 29.851 30.300 -0.077 0.000 0.856 136 R HN 0.376 nan 8.270 nan 0.000 0.436 137 D N 0.698 121.085 120.400 -0.022 0.000 2.116 137 D HA -0.179 4.461 4.640 0.000 0.000 0.193 137 D C 1.807 178.127 176.300 0.033 0.000 0.998 137 D CA 1.708 55.707 54.000 -0.001 0.000 0.836 137 D CB -0.245 40.548 40.800 -0.011 0.000 0.951 137 D HN 0.263 nan 8.370 nan 0.000 0.449 138 A N 0.654 123.499 122.820 0.041 0.000 1.898 138 A HA -0.088 4.232 4.320 0.000 0.000 0.216 138 A C 2.463 180.214 177.584 0.279 0.000 1.181 138 A CA 0.795 52.907 52.037 0.124 0.000 0.620 138 A CB -0.740 18.267 19.000 0.011 0.000 0.819 138 A HN 0.179 nan 8.150 nan 0.000 0.442 139 L N -0.750 120.586 121.223 0.188 0.000 2.046 139 L HA -0.174 4.166 4.340 0.000 0.000 0.208 139 L C 3.042 179.948 176.870 0.059 0.000 1.077 139 L CA 1.022 55.950 54.840 0.147 0.000 0.747 139 L CB -0.479 41.628 42.059 0.081 0.000 0.896 139 L HN 0.427 nan 8.230 nan 0.000 0.432 140 A N -0.050 122.793 122.820 0.039 0.000 2.019 140 A HA -0.101 4.219 4.320 0.000 0.000 0.219 140 A C 2.432 180.031 177.584 0.025 0.000 1.164 140 A CA 1.452 53.497 52.037 0.013 0.000 0.644 140 A CB -0.564 18.439 19.000 0.004 0.000 0.805 140 A HN 0.393 nan 8.150 nan 0.000 0.449 141 A N -0.620 122.239 122.820 0.065 0.000 2.172 141 A HA 0.174 4.494 4.320 0.000 0.000 0.216 141 A C 1.728 179.337 177.584 0.042 0.000 1.154 141 A CA 0.894 52.976 52.037 0.075 0.000 0.701 141 A CB -0.421 18.657 19.000 0.130 0.000 0.789 141 A HN 0.467 nan 8.150 nan 0.000 0.465 142 L N -0.508 120.710 121.223 -0.008 0.000 2.592 142 L HA 0.088 4.428 4.340 0.000 0.000 0.227 142 L C 0.862 177.690 176.870 -0.069 0.000 1.127 142 L CA -0.381 54.406 54.840 -0.089 0.000 0.884 142 L CB -0.255 41.679 42.059 -0.208 0.000 1.065 142 L HN 0.361 nan 8.230 nan 0.000 0.457 143 Q N 1.595 121.368 119.800 -0.045 0.000 2.269 143 Q HA -0.032 4.308 4.340 0.000 0.000 0.300 143 Q C 0.391 176.352 176.000 -0.066 0.000 1.070 143 Q CA 0.443 56.214 55.803 -0.054 0.000 0.957 143 Q CB 0.723 29.438 28.738 -0.038 0.000 1.131 143 Q HN 0.227 nan 8.270 nan 0.000 0.377 144 S N 3.233 118.881 115.700 -0.087 0.000 2.585 144 S HA 0.476 4.946 4.470 0.000 0.000 0.273 144 S C -0.541 174.006 174.600 -0.089 0.000 1.339 144 S CA -0.202 57.931 58.200 -0.112 0.000 1.028 144 S CB 0.347 63.462 63.200 -0.142 0.000 0.906 144 S HN 0.679 nan 8.310 nan 0.000 0.528 145 S N 1.958 117.600 115.700 -0.096 0.000 2.593 145 S HA 0.924 5.394 4.470 0.000 0.000 0.297 145 S C -0.236 174.311 174.600 -0.088 0.000 1.112 145 S CA -0.559 57.596 58.200 -0.075 0.000 1.043 145 S CB 1.499 64.667 63.200 -0.055 0.000 1.054 145 S HN 1.210 nan 8.310 nan 0.000 0.516 146 A N 0.000 122.781 122.820 -0.064 0.000 2.254 146 A HA 0.000 4.320 4.320 0.000 0.000 0.244 146 A CA 0.000 52.000 52.037 -0.062 0.000 0.836 146 A CB 0.000 18.965 19.000 -0.058 0.000 0.831 146 A HN 0.000 nan 8.150 nan 0.000 0.486