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 2flz_1_C DATA FIRST_RESID 1 DATA SEQUENCE PVYMVYVSQD RLTPSAKHAV AKAITDAHRG LTGTQHFLAQ VNFNEQPAGN DATA SEQUENCE VFLGGVQQGG DTIFVHGLHR EGRSADLKGQ LAQRIVDDVS VAAEIDRKHI DATA SEQUENCE WVYFGEMPAQ QMVEYGRFLP QPGHEGEWFD NLSSDERAFM ETNVD 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.130 177.300 -0.283 0.000 1.155 1 P CA 0.000 62.941 63.100 -0.265 0.000 0.800 1 P CB 0.000 31.407 31.700 -0.488 0.000 0.726 2 V N 1.062 120.753 119.914 -0.371 0.000 2.483 2 V HA 0.373 4.493 4.120 -0.000 0.000 0.297 2 V C -1.175 174.639 176.094 -0.466 0.000 1.027 2 V CA -0.441 61.674 62.300 -0.307 0.000 0.855 2 V CB 1.501 33.182 31.823 -0.236 0.000 0.995 2 V HN 0.509 nan 8.190 nan 0.000 0.424 3 Y N 4.846 124.978 120.300 -0.280 0.000 2.369 3 Y HA 0.536 5.086 4.550 -0.000 0.000 0.337 3 Y C 0.351 176.016 175.900 -0.391 0.000 0.961 3 Y CA -0.833 57.069 58.100 -0.330 0.000 1.186 3 Y CB 1.573 39.846 38.460 -0.311 0.000 1.139 3 Y HN 0.408 nan 8.280 nan 0.000 0.494 4 M N 4.777 124.207 119.600 -0.282 0.000 2.077 4 M HA 0.264 4.744 4.480 -0.000 0.000 0.348 4 M C -0.846 175.143 176.300 -0.518 0.000 1.252 4 M CA -0.547 54.500 55.300 -0.422 0.000 1.096 4 M CB 0.644 33.039 32.600 -0.341 0.000 1.568 4 M HN 0.245 nan 8.290 nan 0.000 0.456 5 V N 5.587 125.137 119.914 -0.607 0.000 2.347 5 V HA 0.277 4.397 4.120 -0.000 0.000 0.280 5 V C -0.812 175.051 176.094 -0.385 0.000 1.021 5 V CA -0.603 61.429 62.300 -0.446 0.000 0.847 5 V CB 0.558 32.062 31.823 -0.531 0.000 0.990 5 V HN 0.570 nan 8.190 nan 0.000 0.444 6 Y N 4.807 125.111 120.300 0.007 0.000 2.404 6 Y HA 0.588 5.138 4.550 -0.000 0.000 0.344 6 Y C 0.321 176.295 175.900 0.122 0.000 0.970 6 Y CA -0.597 57.562 58.100 0.097 0.000 1.180 6 Y CB 1.477 40.036 38.460 0.165 0.000 1.138 6 Y HN 0.542 nan 8.280 nan 0.000 0.510 7 V N -1.008 119.038 119.914 0.220 0.000 3.130 7 V HA 0.681 4.801 4.120 -0.000 0.000 0.310 7 V C -0.187 175.967 176.094 0.099 0.000 1.158 7 V CA -1.178 61.214 62.300 0.152 0.000 1.029 7 V CB 1.840 33.750 31.823 0.145 0.000 1.057 7 V HN 0.522 nan 8.190 nan 0.000 0.436 8 S N 1.417 117.145 115.700 0.048 0.000 2.592 8 S HA 0.317 4.787 4.470 -0.000 0.000 0.271 8 S C -0.068 174.535 174.600 0.005 0.000 1.326 8 S CA -0.423 57.788 58.200 0.018 0.000 1.024 8 S CB 0.694 63.886 63.200 -0.014 0.000 0.921 8 S HN 0.801 nan 8.310 nan 0.000 0.527 9 Q N 1.894 121.695 119.800 0.002 0.000 2.286 9 Q HA -0.019 4.321 4.340 -0.000 0.000 0.290 9 Q C 0.036 176.022 176.000 -0.024 0.000 1.049 9 Q CA 0.831 56.629 55.803 -0.009 0.000 0.923 9 Q CB 0.120 28.855 28.738 -0.005 0.000 1.183 9 Q HN 0.694 nan 8.270 nan 0.000 0.383 10 D N 1.256 121.635 120.400 -0.036 0.000 3.028 10 D HA -0.221 4.419 4.640 -0.000 0.000 0.207 10 D C 0.980 177.253 176.300 -0.045 0.000 1.100 10 D CA 1.210 55.185 54.000 -0.042 0.000 0.995 10 D CB -0.443 40.337 40.800 -0.032 0.000 1.108 10 D HN 0.487 nan 8.370 nan 0.000 0.421 11 R N 0.688 121.161 120.500 -0.045 0.000 2.119 11 R HA 0.180 4.520 4.340 -0.000 0.000 0.222 11 R C 0.649 176.917 176.300 -0.053 0.000 1.088 11 R CA 1.045 57.120 56.100 -0.043 0.000 0.984 11 R CB 0.185 30.466 30.300 -0.032 0.000 0.884 11 R HN 0.289 nan 8.270 nan 0.000 0.447 12 L N 1.121 122.294 121.223 -0.083 0.000 2.333 12 L HA 0.411 4.751 4.340 -0.000 0.000 0.280 12 L C -0.258 176.533 176.870 -0.131 0.000 1.004 12 L CA -0.890 53.881 54.840 -0.116 0.000 0.820 12 L CB 2.122 44.067 42.059 -0.190 0.000 1.247 12 L HN -0.022 nan 8.230 nan 0.000 0.416 13 T N 2.656 117.152 114.554 -0.097 0.000 2.860 13 T HA 0.075 4.425 4.350 -0.000 0.000 0.299 13 T C -1.672 172.963 174.700 -0.107 0.000 1.045 13 T CA -0.885 61.165 62.100 -0.083 0.000 1.071 13 T CB 0.977 69.812 68.868 -0.054 0.000 0.985 13 T HN 0.401 nan 8.240 nan 0.000 0.537 14 P HA -0.126 nan 4.420 nan 0.000 0.218 14 P C 1.768 179.046 177.300 -0.037 0.000 1.148 14 P CA 0.959 64.012 63.100 -0.077 0.000 0.822 14 P CB 0.050 31.726 31.700 -0.041 0.000 0.784 15 S N -1.057 114.626 115.700 -0.028 0.000 2.428 15 S HA -0.028 4.442 4.470 -0.000 0.000 0.230 15 S C 1.920 176.521 174.600 0.001 0.000 1.014 15 S CA 0.983 59.177 58.200 -0.009 0.000 0.957 15 S CB -0.856 62.324 63.200 -0.033 0.000 0.784 15 S HN 0.055 nan 8.310 nan 0.000 0.499 16 A N 1.629 124.429 122.820 -0.033 0.000 1.930 16 A HA 0.112 4.432 4.320 -0.000 0.000 0.215 16 A C 2.191 179.754 177.584 -0.035 0.000 1.176 16 A CA 1.135 53.155 52.037 -0.029 0.000 0.632 16 A CB -0.471 18.498 19.000 -0.052 0.000 0.819 16 A HN 0.597 nan 8.150 nan 0.000 0.445 17 K N -1.035 119.275 120.400 -0.151 0.000 2.026 17 K HA -0.191 4.129 4.320 -0.000 0.000 0.208 17 K C 2.151 178.787 176.600 0.060 0.000 1.048 17 K CA 1.400 57.503 56.287 -0.306 0.000 0.929 17 K CB -0.384 31.709 32.500 -0.678 0.000 0.713 17 K HN 0.597 nan 8.250 nan 0.000 0.439 18 H N 0.838 119.901 119.070 -0.012 0.000 2.387 18 H HA -0.071 4.485 4.556 -0.000 0.000 0.299 18 H C 1.787 177.150 175.328 0.059 0.000 1.099 18 H CA 1.808 57.883 56.048 0.045 0.000 1.315 18 H CB 0.032 29.802 29.762 0.014 0.000 1.380 18 H HN 0.230 nan 8.280 nan 0.000 0.513 19 A N 0.167 123.131 122.820 0.241 0.000 1.873 19 A HA -0.080 4.240 4.320 -0.000 0.000 0.215 19 A C 2.953 180.621 177.584 0.141 0.000 1.186 19 A CA 1.526 53.662 52.037 0.165 0.000 0.616 19 A CB -0.875 18.176 19.000 0.085 0.000 0.823 19 A HN 0.278 nan 8.150 nan 0.000 0.442 20 V N 0.008 120.016 119.914 0.157 0.000 2.295 20 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 20 V C 3.077 179.242 176.094 0.118 0.000 1.049 20 V CA 2.000 64.399 62.300 0.165 0.000 1.024 20 V CB -1.314 30.691 31.823 0.303 0.000 0.648 20 V HN 0.616 nan 8.190 nan 0.000 0.447 21 A N -0.510 122.413 122.820 0.172 0.000 1.883 21 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 21 A C 2.330 179.920 177.584 0.011 0.000 1.186 21 A CA 2.069 54.134 52.037 0.046 0.000 0.624 21 A CB -0.499 18.538 19.000 0.062 0.000 0.822 21 A HN 0.496 nan 8.150 nan 0.000 0.444 22 K N -0.562 119.878 120.400 0.068 0.000 2.057 22 K HA -0.111 4.209 4.320 -0.000 0.000 0.207 22 K C 2.348 178.982 176.600 0.058 0.000 1.049 22 K CA 1.115 57.457 56.287 0.092 0.000 0.931 22 K CB -0.341 32.261 32.500 0.171 0.000 0.714 22 K HN 0.467 nan 8.250 nan 0.000 0.440 23 A N 1.747 124.592 122.820 0.042 0.000 1.877 23 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 23 A C 2.055 179.609 177.584 -0.050 0.000 1.186 23 A CA 1.286 53.329 52.037 0.010 0.000 0.620 23 A CB -0.428 18.582 19.000 0.017 0.000 0.822 23 A HN 0.097 nan 8.150 nan 0.000 0.443 24 I N 0.006 120.503 120.570 -0.121 0.000 2.142 24 I HA -0.186 3.984 4.170 -0.000 0.000 0.240 24 I C 2.581 178.568 176.117 -0.216 0.000 1.078 24 I CA 2.116 63.244 61.300 -0.286 0.000 1.343 24 I CB -2.090 35.598 38.000 -0.521 0.000 1.046 24 I HN 0.249 nan 8.210 nan 0.000 0.405 25 T N 1.042 115.516 114.554 -0.134 0.000 2.699 25 T HA -0.202 4.148 4.350 -0.000 0.000 0.268 25 T C 1.523 176.198 174.700 -0.042 0.000 1.036 25 T CA 1.812 63.882 62.100 -0.051 0.000 1.147 25 T CB -0.267 68.615 68.868 0.024 0.000 0.862 25 T HN 0.297 nan 8.240 nan 0.000 0.446 26 D N 0.964 121.357 120.400 -0.013 0.000 2.149 26 D HA 0.072 4.712 4.640 -0.000 0.000 0.201 26 D C 2.386 178.663 176.300 -0.038 0.000 0.972 26 D CA 1.050 55.040 54.000 -0.017 0.000 0.835 26 D CB -0.469 40.363 40.800 0.055 0.000 0.966 26 D HN 0.400 nan 8.370 nan 0.000 0.476 27 A N 0.271 123.071 122.820 -0.032 0.000 1.978 27 A HA -0.241 4.079 4.320 -0.000 0.000 0.220 27 A C 1.996 179.558 177.584 -0.037 0.000 1.170 27 A CA 1.769 53.786 52.037 -0.034 0.000 0.636 27 A CB -0.754 18.224 19.000 -0.037 0.000 0.810 27 A HN 0.280 nan 8.150 nan 0.000 0.448 28 H N -0.741 118.276 119.070 -0.089 0.000 2.284 28 H HA -0.048 4.508 4.556 -0.000 0.000 0.304 28 H C 2.278 177.545 175.328 -0.102 0.000 1.069 28 H CA 1.970 57.987 56.048 -0.051 0.000 1.327 28 H CB -0.047 29.722 29.762 0.012 0.000 1.387 28 H HN 0.421 nan 8.280 nan 0.000 0.498 29 R N 0.310 120.756 120.500 -0.089 0.000 2.117 29 R HA -0.093 4.247 4.340 -0.000 0.000 0.243 29 R C 2.426 178.631 176.300 -0.157 0.000 1.143 29 R CA 1.716 57.696 56.100 -0.201 0.000 0.968 29 R CB -0.984 29.036 30.300 -0.467 0.000 0.863 29 R HN 0.437 nan 8.270 nan 0.000 0.444 30 G N 0.580 109.304 108.800 -0.128 0.000 2.514 30 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.217 30 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.217 30 G C 1.385 176.222 174.900 -0.104 0.000 1.198 30 G CA 1.197 46.241 45.100 -0.093 0.000 0.780 30 G HN 0.337 nan 8.290 nan 0.000 0.565 31 L N 0.726 121.865 121.223 -0.141 0.000 2.270 31 L HA 0.076 4.416 4.340 -0.000 0.000 0.210 31 L C 3.067 179.837 176.870 -0.167 0.000 1.104 31 L CA 1.493 56.245 54.840 -0.146 0.000 0.804 31 L CB -0.112 41.850 42.059 -0.161 0.000 0.937 31 L HN 0.487 nan 8.230 nan 0.000 0.450 32 T N -5.185 109.237 114.554 -0.221 0.000 3.034 32 T HA 0.249 4.599 4.350 -0.000 0.000 0.248 32 T C 1.544 176.172 174.700 -0.120 0.000 1.040 32 T CA 0.651 62.637 62.100 -0.189 0.000 1.107 32 T CB 0.804 69.514 68.868 -0.263 0.000 0.932 32 T HN 0.330 nan 8.240 nan 0.000 0.474 33 G N 1.218 109.949 108.800 -0.116 0.000 2.194 33 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.236 33 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.236 33 G C 0.252 175.096 174.900 -0.093 0.000 0.987 33 G CA 0.099 45.148 45.100 -0.085 0.000 0.635 33 G HN 0.782 nan 8.290 nan 0.000 0.520 34 T N 2.022 116.521 114.554 -0.092 0.000 2.940 34 T HA 0.416 4.766 4.350 -0.000 0.000 0.309 34 T C 0.691 175.269 174.700 -0.204 0.000 1.056 34 T CA 0.291 62.331 62.100 -0.101 0.000 1.137 34 T CB 0.955 69.827 68.868 0.008 0.000 0.976 34 T HN 0.489 nan 8.240 nan 0.000 0.547 35 Q N 1.189 120.781 119.800 -0.347 0.000 2.432 35 Q HA 0.102 4.442 4.340 -0.000 0.000 0.264 35 Q C 1.059 176.754 176.000 -0.509 0.000 1.035 35 Q CA 0.174 55.639 55.803 -0.563 0.000 0.908 35 Q CB 0.330 28.315 28.738 -1.255 0.000 1.280 35 Q HN 0.648 nan 8.270 nan 0.000 0.455 36 H N 1.009 119.874 119.070 -0.343 0.000 2.319 36 H HA -0.212 4.344 4.556 -0.000 0.000 0.297 36 H C 1.332 176.610 175.328 -0.083 0.000 1.097 36 H CA 2.331 58.297 56.048 -0.137 0.000 1.285 36 H CB -0.257 29.490 29.762 -0.024 0.000 1.368 36 H HN 0.755 nan 8.280 nan 0.000 0.495 37 F N -1.286 118.782 119.950 0.198 0.000 2.494 37 F HA -0.026 4.501 4.527 0.000 0.000 0.298 37 F C 1.428 177.418 175.800 0.317 0.000 1.106 37 F CA 0.399 58.533 58.000 0.223 0.000 1.452 37 F CB -0.597 38.505 39.000 0.170 0.000 1.085 37 F HN 0.020 nan 8.300 nan 0.000 0.569 38 L N 0.600 121.880 121.223 0.095 0.000 2.591 38 L HA 0.402 4.742 4.340 -0.000 0.000 0.228 38 L C 0.952 177.849 176.870 0.044 0.000 1.133 38 L CA -0.470 54.478 54.840 0.181 0.000 0.880 38 L CB -1.208 40.845 42.059 -0.010 0.000 1.033 38 L HN 0.273 nan 8.230 nan 0.000 0.450 39 A N -0.064 122.769 122.820 0.022 0.000 2.288 39 A HA 0.597 4.917 4.320 -0.000 0.000 0.320 39 A C -0.276 177.308 177.584 -0.000 0.000 1.217 39 A CA -0.391 51.625 52.037 -0.035 0.000 0.840 39 A CB 0.647 19.614 19.000 -0.055 0.000 1.179 39 A HN 0.233 nan 8.150 nan 0.000 0.504 40 Q N 2.196 121.978 119.800 -0.030 0.000 2.333 40 Q HA 0.627 4.967 4.340 -0.000 0.000 0.267 40 Q C -1.882 174.088 176.000 -0.049 0.000 1.012 40 Q CA -0.525 55.248 55.803 -0.050 0.000 0.824 40 Q CB 1.853 30.533 28.738 -0.096 0.000 1.290 40 Q HN 0.486 nan 8.270 nan 0.000 0.449 41 V N 4.653 124.506 119.914 -0.102 0.000 2.350 41 V HA 0.356 4.476 4.120 -0.000 0.000 0.285 41 V C -0.515 175.399 176.094 -0.301 0.000 1.014 41 V CA -0.874 61.291 62.300 -0.224 0.000 0.831 41 V CB 1.455 33.111 31.823 -0.279 0.000 1.000 41 V HN 0.753 nan 8.190 nan 0.000 0.433 42 N N 4.425 122.912 118.700 -0.355 0.000 2.511 42 N HA 0.386 5.125 4.740 -0.000 0.000 0.249 42 N C -1.105 174.174 175.510 -0.385 0.000 0.971 42 N CA -0.387 52.493 53.050 -0.282 0.000 0.938 42 N CB 0.910 39.272 38.487 -0.207 0.000 1.131 42 N HN 0.395 nan 8.380 nan 0.000 0.505 43 F N 1.924 121.792 119.950 -0.137 0.000 2.472 43 F HA 0.253 4.780 4.527 -0.000 0.000 0.364 43 F C 1.126 176.833 175.800 -0.155 0.000 1.090 43 F CA -0.155 57.756 58.000 -0.149 0.000 1.188 43 F CB 0.525 39.471 39.000 -0.089 0.000 1.105 43 F HN 0.220 nan 8.300 nan 0.000 0.536 44 N N 4.266 122.930 118.700 -0.061 0.000 2.518 44 N HA 0.170 4.910 4.740 -0.000 0.000 0.254 44 N C -0.866 174.685 175.510 0.069 0.000 0.979 44 N CA -0.418 52.604 53.050 -0.046 0.000 0.930 44 N CB 1.247 39.617 38.487 -0.195 0.000 1.152 44 N HN 0.662 nan 8.380 nan 0.000 0.505 45 E N 1.436 121.687 120.200 0.086 0.000 2.231 45 E HA 0.329 4.679 4.350 -0.000 0.000 0.277 45 E C -0.381 176.268 176.600 0.082 0.000 0.999 45 E CA -0.568 55.882 56.400 0.084 0.000 0.827 45 E CB 1.534 31.262 29.700 0.045 0.000 1.101 45 E HN 0.289 nan 8.360 nan 0.000 0.393 46 Q N 1.690 121.536 119.800 0.078 0.000 2.416 46 Q HA 0.358 4.698 4.340 -0.000 0.000 0.281 46 Q C -2.551 173.469 176.000 0.033 0.000 1.067 46 Q CA -2.184 53.656 55.803 0.062 0.000 0.809 46 Q CB 2.015 30.801 28.738 0.080 0.000 1.418 46 Q HN 0.399 nan 8.270 nan 0.000 0.411 47 P HA 0.065 nan 4.420 nan 0.000 0.268 47 P C -0.656 176.637 177.300 -0.012 0.000 1.204 47 P CA 0.067 63.170 63.100 0.004 0.000 0.768 47 P CB 0.432 32.136 31.700 0.007 0.000 0.842 48 A N 2.760 125.563 122.820 -0.028 0.000 2.561 48 A HA 0.375 4.695 4.320 -0.000 0.000 0.234 48 A C 1.513 179.050 177.584 -0.078 0.000 1.055 48 A CA 0.964 52.967 52.037 -0.057 0.000 0.756 48 A CB -1.295 17.669 19.000 -0.059 0.000 0.986 48 A HN 0.902 nan 8.150 nan 0.000 0.505 49 G N 1.558 110.274 108.800 -0.140 0.000 2.201 49 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.212 49 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.212 49 G C 0.614 175.385 174.900 -0.215 0.000 0.994 49 G CA 0.552 45.529 45.100 -0.204 0.000 0.644 49 G HN 0.698 nan 8.290 nan 0.000 0.508 50 N N -0.079 118.561 118.700 -0.100 0.000 2.412 50 N HA 0.273 5.013 4.740 -0.000 0.000 0.184 50 N C 0.613 176.135 175.510 0.021 0.000 1.101 50 N CA 0.740 53.807 53.050 0.027 0.000 0.881 50 N CB 0.485 38.999 38.487 0.044 0.000 0.969 50 N HN 0.383 nan 8.380 nan 0.000 0.459 51 V N 1.027 120.833 119.914 -0.180 0.000 2.472 51 V HA 0.411 4.530 4.120 -0.000 0.000 0.290 51 V C -0.654 175.203 176.094 -0.395 0.000 1.037 51 V CA -0.558 61.639 62.300 -0.172 0.000 0.908 51 V CB 1.122 32.831 31.823 -0.190 0.000 0.985 51 V HN -0.067 nan 8.190 nan 0.000 0.454 52 F N 4.433 124.298 119.950 -0.141 0.000 2.547 52 F HA 0.649 5.176 4.527 -0.000 0.000 0.316 52 F C -0.301 175.417 175.800 -0.137 0.000 1.121 52 F CA -0.598 57.337 58.000 -0.109 0.000 0.911 52 F CB 1.788 40.737 39.000 -0.085 0.000 1.179 52 F HN 0.148 nan 8.300 nan 0.000 0.443 53 L N 2.450 123.701 121.223 0.046 0.000 2.333 53 L HA 0.556 4.896 4.340 -0.000 0.000 0.280 53 L C 0.815 177.740 176.870 0.092 0.000 1.004 53 L CA -0.840 54.020 54.840 0.033 0.000 0.820 53 L CB 1.718 43.800 42.059 0.038 0.000 1.247 53 L HN 0.933 nan 8.230 nan 0.000 0.416 54 G N 1.925 110.781 108.800 0.094 0.000 2.212 54 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.267 54 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.267 54 G C 0.953 175.902 174.900 0.080 0.000 1.002 54 G CA 0.732 45.881 45.100 0.082 0.000 0.729 54 G HN 1.432 nan 8.290 nan 0.000 0.517 55 G N -3.142 105.725 108.800 0.111 0.000 2.157 55 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.248 55 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.248 55 G C 0.287 175.331 174.900 0.240 0.000 0.979 55 G CA 0.496 45.673 45.100 0.129 0.000 0.650 55 G HN 1.622 nan 8.290 nan 0.000 0.529 56 V N 1.705 121.743 119.914 0.206 0.000 2.350 56 V HA 0.402 4.522 4.120 -0.000 0.000 0.276 56 V C 0.877 176.986 176.094 0.026 0.000 1.028 56 V CA -0.486 61.898 62.300 0.140 0.000 0.860 56 V CB 1.603 33.465 31.823 0.066 0.000 0.990 56 V HN 0.507 nan 8.190 nan 0.000 0.453 57 Q N 3.897 123.647 119.800 -0.084 0.000 2.304 57 Q HA 0.038 4.378 4.340 -0.000 0.000 0.301 57 Q C -0.325 175.455 176.000 -0.366 0.000 1.063 57 Q CA 0.353 55.782 55.803 -0.622 0.000 0.947 57 Q CB 0.560 29.029 28.738 -0.448 0.000 1.201 57 Q HN 0.621 nan 8.270 nan 0.000 0.389 58 Q N 1.480 121.021 119.800 -0.431 0.000 2.252 58 Q HA 0.503 4.843 4.340 -0.000 0.000 0.256 58 Q C 0.013 175.894 176.000 -0.199 0.000 1.020 58 Q CA -0.201 55.462 55.803 -0.234 0.000 0.913 58 Q CB 1.570 30.188 28.738 -0.201 0.000 1.286 58 Q HN 0.850 nan 8.270 nan 0.000 0.480 59 G N -0.758 107.963 108.800 -0.132 0.000 2.714 59 G HA2 0.381 4.341 3.960 -0.000 0.000 0.197 59 G HA3 0.381 4.341 3.960 -0.000 0.000 0.197 59 G C 0.305 175.137 174.900 -0.112 0.000 1.449 59 G CA -0.017 45.016 45.100 -0.111 0.000 1.065 59 G HN 0.573 nan 8.290 nan 0.000 0.575 60 G N -1.123 107.619 108.800 -0.097 0.000 3.605 60 G HA2 0.288 4.248 3.960 -0.000 0.000 0.277 60 G HA3 0.288 4.248 3.960 -0.000 0.000 0.277 60 G C 0.224 175.063 174.900 -0.101 0.000 1.093 60 G CA 0.060 45.110 45.100 -0.083 0.000 0.821 60 G HN 0.336 nan 8.290 nan 0.000 0.532 61 D N 0.553 120.855 120.400 -0.164 0.000 2.342 61 D HA 0.126 4.766 4.640 -0.000 0.000 0.221 61 D C 0.584 176.739 176.300 -0.241 0.000 1.101 61 D CA 0.335 54.167 54.000 -0.280 0.000 0.837 61 D CB 0.519 40.994 40.800 -0.541 0.000 0.938 61 D HN 0.071 nan 8.370 nan 0.000 0.508 62 T N 0.653 115.154 114.554 -0.088 0.000 2.867 62 T HA 0.443 4.793 4.350 -0.000 0.000 0.282 62 T C -0.030 174.713 174.700 0.072 0.000 1.000 62 T CA -0.507 61.600 62.100 0.012 0.000 1.042 62 T CB 1.776 70.607 68.868 -0.062 0.000 0.973 62 T HN -0.190 nan 8.240 nan 0.000 0.465 63 I N 2.925 123.591 120.570 0.161 0.000 2.466 63 I HA 0.460 4.630 4.170 -0.000 0.000 0.289 63 I C -0.808 175.502 176.117 0.321 0.000 1.026 63 I CA -1.983 59.445 61.300 0.213 0.000 1.078 63 I CB 1.343 39.465 38.000 0.202 0.000 1.249 63 I HN 0.689 nan 8.210 nan 0.000 0.429 64 F N 6.830 126.881 119.950 0.168 0.000 2.460 64 F HA 0.667 5.194 4.527 -0.000 0.000 0.341 64 F C -0.960 175.009 175.800 0.282 0.000 1.130 64 F CA -0.723 57.404 58.000 0.211 0.000 0.962 64 F CB 1.310 40.372 39.000 0.103 0.000 1.171 64 F HN 0.110 nan 8.300 nan 0.000 0.436 65 V N 6.272 126.065 119.914 -0.201 0.000 2.370 65 V HA 0.197 4.317 4.120 -0.000 0.000 0.279 65 V C -0.561 175.199 176.094 -0.557 0.000 1.029 65 V CA -0.478 61.634 62.300 -0.313 0.000 0.870 65 V CB 1.223 32.998 31.823 -0.080 0.000 0.984 65 V HN 0.779 nan 8.190 nan 0.000 0.451 66 H N 3.784 122.479 119.070 -0.624 0.000 2.685 66 H HA 0.587 5.143 4.556 -0.000 0.000 0.307 66 H C 0.246 175.349 175.328 -0.374 0.000 1.017 66 H CA -0.635 55.150 56.048 -0.438 0.000 1.237 66 H CB 1.148 30.748 29.762 -0.271 0.000 1.409 66 H HN 0.803 nan 8.280 nan 0.000 0.488 67 G N 4.870 113.412 108.800 -0.429 0.000 2.325 67 G HA2 0.401 4.361 3.960 -0.000 0.000 0.298 67 G HA3 0.401 4.361 3.960 -0.000 0.000 0.298 67 G C -1.030 173.594 174.900 -0.461 0.000 1.134 67 G CA -0.561 44.032 45.100 -0.846 0.000 0.876 67 G HN 0.396 nan 8.290 nan 0.000 0.452 68 L N 3.290 124.232 121.223 -0.468 0.000 2.316 68 L HA 0.468 4.808 4.340 -0.000 0.000 0.280 68 L C 0.376 177.210 176.870 -0.060 0.000 1.006 68 L CA -1.111 53.623 54.840 -0.176 0.000 0.836 68 L CB 0.423 42.336 42.059 -0.243 0.000 1.221 68 L HN 0.910 nan 8.230 nan 0.000 0.418 69 H N 1.654 120.678 119.070 -0.077 0.000 3.220 69 H HA 0.870 5.426 4.556 -0.000 0.000 0.299 69 H C -0.586 174.730 175.328 -0.019 0.000 1.604 69 H CA -1.397 54.620 56.048 -0.051 0.000 1.260 69 H CB 1.492 31.278 29.762 0.040 0.000 1.846 69 H HN 0.400 nan 8.280 nan 0.000 0.632 70 R N 0.613 121.012 120.500 -0.167 0.000 2.598 70 R HA 0.327 4.667 4.340 -0.000 0.000 0.279 70 R C -0.920 175.154 176.300 -0.376 0.000 0.984 70 R CA -0.845 55.114 56.100 -0.235 0.000 0.999 70 R CB 1.485 31.708 30.300 -0.128 0.000 1.114 70 R HN 0.681 nan 8.270 nan 0.000 0.493 71 E N -0.186 119.859 120.200 -0.258 0.000 2.422 71 E HA 0.221 4.571 4.350 -0.000 0.000 0.260 71 E C 0.579 177.074 176.600 -0.175 0.000 1.108 71 E CA 0.999 57.267 56.400 -0.219 0.000 0.943 71 E CB 0.498 30.118 29.700 -0.133 0.000 0.961 71 E HN 0.925 nan 8.360 nan 0.000 0.443 72 G N 1.343 110.056 108.800 -0.146 0.000 2.296 72 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.188 72 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.188 72 G C 0.023 174.860 174.900 -0.105 0.000 1.000 72 G CA -0.630 44.399 45.100 -0.118 0.000 0.672 72 G HN 0.263 nan 8.290 nan 0.000 0.483 73 R N 1.594 122.030 120.500 -0.108 0.000 2.500 73 R HA 0.619 4.959 4.340 -0.000 0.000 0.275 73 R C 1.030 177.288 176.300 -0.070 0.000 1.051 73 R CA 0.325 56.377 56.100 -0.079 0.000 1.088 73 R CB 1.106 31.375 30.300 -0.051 0.000 1.063 73 R HN 0.620 nan 8.270 nan 0.000 0.511 74 S N 0.212 115.873 115.700 -0.065 0.000 2.608 74 S HA 0.186 4.656 4.470 -0.000 0.000 0.261 74 S C 1.272 175.834 174.600 -0.064 0.000 1.314 74 S CA -0.077 58.088 58.200 -0.059 0.000 0.992 74 S CB 1.065 64.232 63.200 -0.054 0.000 0.935 74 S HN 0.629 nan 8.310 nan 0.000 0.564 75 A N 0.499 123.284 122.820 -0.058 0.000 1.929 75 A HA -0.026 4.294 4.320 -0.000 0.000 0.216 75 A C 1.861 179.402 177.584 -0.071 0.000 1.176 75 A CA 1.536 53.535 52.037 -0.063 0.000 0.628 75 A CB -1.187 17.784 19.000 -0.049 0.000 0.816 75 A HN 0.943 nan 8.150 nan 0.000 0.444 76 D N -0.050 120.313 120.400 -0.061 0.000 2.104 76 D HA -0.172 4.468 4.640 -0.000 0.000 0.194 76 D C 1.839 178.092 176.300 -0.078 0.000 0.994 76 D CA 1.159 55.122 54.000 -0.061 0.000 0.830 76 D CB -0.238 40.532 40.800 -0.050 0.000 0.959 76 D HN 0.209 nan 8.370 nan 0.000 0.452 77 L N 1.061 122.234 121.223 -0.084 0.000 2.012 77 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 77 L C 1.986 178.769 176.870 -0.145 0.000 1.073 77 L CA 1.894 56.671 54.840 -0.105 0.000 0.748 77 L CB -0.801 41.199 42.059 -0.098 0.000 0.891 77 L HN 0.073 nan 8.230 nan 0.000 0.431 78 K N -0.670 119.635 120.400 -0.159 0.000 2.057 78 K HA -0.119 4.201 4.320 -0.000 0.000 0.207 78 K C 2.001 178.446 176.600 -0.258 0.000 1.049 78 K CA 1.186 57.314 56.287 -0.266 0.000 0.931 78 K CB -0.453 31.908 32.500 -0.231 0.000 0.714 78 K HN 0.535 nan 8.250 nan 0.000 0.440 79 G N 1.322 110.031 108.800 -0.152 0.000 2.421 79 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.216 79 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.216 79 G C 1.436 176.283 174.900 -0.087 0.000 1.171 79 G CA 0.403 45.440 45.100 -0.104 0.000 0.775 79 G HN 0.170 nan 8.290 nan 0.000 0.543 80 Q N 0.019 119.766 119.800 -0.088 0.000 2.096 80 Q HA -0.005 4.335 4.340 -0.000 0.000 0.204 80 Q C 2.601 178.559 176.000 -0.069 0.000 0.982 80 Q CA 0.636 56.397 55.803 -0.069 0.000 0.850 80 Q CB -0.685 28.011 28.738 -0.071 0.000 0.901 80 Q HN 0.464 nan 8.270 nan 0.000 0.422 81 L N 0.054 121.207 121.223 -0.116 0.000 2.012 81 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 81 L C 2.187 179.063 176.870 0.010 0.000 1.073 81 L CA 1.586 56.370 54.840 -0.094 0.000 0.748 81 L CB -0.533 41.400 42.059 -0.211 0.000 0.891 81 L HN 0.174 nan 8.230 nan 0.000 0.431 82 A N -0.680 122.124 122.820 -0.026 0.000 1.902 82 A HA -0.303 4.017 4.320 -0.000 0.000 0.217 82 A C 2.086 179.736 177.584 0.109 0.000 1.181 82 A CA 1.846 53.985 52.037 0.170 0.000 0.623 82 A CB -0.557 18.521 19.000 0.130 0.000 0.818 82 A HN 0.555 nan 8.150 nan 0.000 0.443 83 Q N -0.066 119.756 119.800 0.037 0.000 2.050 83 Q HA -0.212 4.128 4.340 -0.000 0.000 0.202 83 Q C 2.181 178.198 176.000 0.028 0.000 0.980 83 Q CA 2.326 58.144 55.803 0.025 0.000 0.840 83 Q CB -0.273 28.464 28.738 -0.002 0.000 0.898 83 Q HN 0.575 nan 8.270 nan 0.000 0.424 84 R N -0.231 120.280 120.500 0.017 0.000 2.115 84 R HA -0.008 4.332 4.340 -0.000 0.000 0.230 84 R C 1.971 178.285 176.300 0.022 0.000 1.111 84 R CA 1.463 57.569 56.100 0.011 0.000 0.976 84 R CB -0.419 29.876 30.300 -0.007 0.000 0.870 84 R HN 0.463 nan 8.270 nan 0.000 0.445 85 I N -0.361 120.237 120.570 0.047 0.000 2.252 85 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 85 I C 1.956 178.103 176.117 0.050 0.000 1.102 85 I CA 0.949 62.271 61.300 0.037 0.000 1.385 85 I CB -0.175 37.873 38.000 0.080 0.000 1.064 85 I HN 0.020 nan 8.210 nan 0.000 0.414 86 V N 0.881 120.840 119.914 0.076 0.000 2.231 86 V HA -0.349 3.771 4.120 -0.000 0.000 0.248 86 V C 2.073 178.205 176.094 0.063 0.000 1.054 86 V CA 2.206 64.554 62.300 0.081 0.000 1.015 86 V CB -0.653 31.216 31.823 0.076 0.000 0.638 86 V HN 0.435 nan 8.190 nan 0.000 0.444 87 D N -0.423 120.004 120.400 0.045 0.000 2.178 87 D HA -0.136 4.503 4.640 -0.000 0.000 0.202 87 D C 1.866 178.187 176.300 0.034 0.000 0.974 87 D CA 1.307 55.329 54.000 0.037 0.000 0.841 87 D CB -0.238 40.577 40.800 0.025 0.000 0.953 87 D HN 0.445 nan 8.370 nan 0.000 0.478 88 D N 0.186 120.602 120.400 0.027 0.000 2.144 88 D HA -0.085 4.555 4.640 -0.000 0.000 0.200 88 D C 2.266 178.585 176.300 0.030 0.000 0.978 88 D CA 0.327 54.340 54.000 0.021 0.000 0.833 88 D CB -0.089 40.714 40.800 0.005 0.000 0.961 88 D HN 0.048 nan 8.370 nan 0.000 0.470 89 V N 0.258 120.193 119.914 0.036 0.000 2.379 89 V HA -0.175 3.945 4.120 -0.000 0.000 0.245 89 V C 2.508 178.644 176.094 0.069 0.000 1.044 89 V CA 1.566 63.898 62.300 0.053 0.000 1.036 89 V CB -0.437 31.422 31.823 0.060 0.000 0.664 89 V HN 0.195 nan 8.190 nan 0.000 0.453 90 S N -0.181 115.562 115.700 0.072 0.000 2.374 90 S HA -0.201 4.269 4.470 -0.000 0.000 0.227 90 S C 1.967 176.604 174.600 0.062 0.000 1.037 90 S CA 2.174 60.420 58.200 0.078 0.000 1.024 90 S CB -0.205 63.039 63.200 0.072 0.000 0.861 90 S HN 0.332 nan 8.310 nan 0.000 0.456 91 V N 1.781 121.725 119.914 0.049 0.000 2.283 91 V HA -0.043 4.077 4.120 -0.000 0.000 0.243 91 V C 2.886 179.004 176.094 0.040 0.000 1.039 91 V CA 1.696 64.020 62.300 0.040 0.000 1.016 91 V CB -1.343 30.499 31.823 0.032 0.000 0.650 91 V HN 0.615 nan 8.190 nan 0.000 0.449 92 A N -0.171 122.676 122.820 0.045 0.000 1.933 92 A HA -0.031 4.289 4.320 -0.000 0.000 0.218 92 A C 2.136 179.749 177.584 0.048 0.000 1.175 92 A CA 1.990 54.055 52.037 0.048 0.000 0.628 92 A CB -0.519 18.516 19.000 0.059 0.000 0.814 92 A HN 0.608 nan 8.150 nan 0.000 0.444 93 A N -1.355 121.498 122.820 0.056 0.000 2.308 93 A HA 0.385 4.705 4.320 -0.000 0.000 0.217 93 A C 0.483 178.092 177.584 0.041 0.000 1.216 93 A CA 0.506 52.573 52.037 0.050 0.000 0.864 93 A CB -0.375 18.667 19.000 0.070 0.000 0.902 93 A HN 0.517 nan 8.150 nan 0.000 0.499 94 E N -0.750 119.476 120.200 0.043 0.000 2.210 94 E HA -0.210 4.140 4.350 -0.000 0.000 0.201 94 E C -0.481 176.151 176.600 0.053 0.000 1.339 94 E CA 0.865 57.289 56.400 0.041 0.000 0.699 94 E CB -1.339 28.377 29.700 0.026 0.000 1.126 94 E HN 0.754 nan 8.360 nan 0.000 0.355 95 I N -0.178 120.438 120.570 0.077 0.000 2.569 95 I HA 0.216 4.386 4.170 -0.000 0.000 0.290 95 I C -0.245 175.968 176.117 0.160 0.000 1.088 95 I CA -0.888 60.482 61.300 0.116 0.000 1.047 95 I CB 1.291 39.351 38.000 0.100 0.000 1.237 95 I HN -0.091 nan 8.210 nan 0.000 0.421 96 D N 6.723 127.248 120.400 0.209 0.000 2.533 96 D HA -0.046 4.594 4.640 -0.000 0.000 0.236 96 D C 1.275 177.655 176.300 0.133 0.000 1.137 96 D CA 0.247 54.336 54.000 0.148 0.000 0.867 96 D CB 1.077 41.942 40.800 0.108 0.000 1.170 96 D HN 0.709 nan 8.370 nan 0.000 0.474 97 R N 3.291 123.838 120.500 0.079 0.000 2.249 97 R HA -0.183 4.157 4.340 -0.000 0.000 0.230 97 R C 1.700 178.034 176.300 0.057 0.000 1.121 97 R CA 1.350 57.498 56.100 0.079 0.000 0.997 97 R CB -0.342 29.990 30.300 0.053 0.000 0.867 97 R HN 0.411 nan 8.270 nan 0.000 0.465 98 K N -0.070 120.312 120.400 -0.030 0.000 2.362 98 K HA -0.096 4.224 4.320 -0.000 0.000 0.200 98 K C 0.816 177.399 176.600 -0.028 0.000 1.046 98 K CA 1.124 57.359 56.287 -0.086 0.000 0.952 98 K CB -0.085 32.306 32.500 -0.182 0.000 0.753 98 K HN 0.363 nan 8.250 nan 0.000 0.466 99 H N 0.197 119.373 119.070 0.178 0.000 2.539 99 H HA 0.191 4.747 4.556 -0.000 0.000 0.269 99 H C -0.123 175.405 175.328 0.334 0.000 0.980 99 H CA -0.063 56.122 56.048 0.228 0.000 1.152 99 H CB 0.159 30.005 29.762 0.139 0.000 1.407 99 H HN 0.103 nan 8.280 nan 0.000 0.564 100 I N 0.788 121.609 120.570 0.418 0.000 2.353 100 I HA 0.091 4.261 4.170 -0.000 0.000 0.293 100 I C -0.627 175.824 176.117 0.555 0.000 0.992 100 I CA -0.370 61.189 61.300 0.431 0.000 1.268 100 I CB 0.835 38.991 38.000 0.260 0.000 1.387 100 I HN -0.050 nan 8.210 nan 0.000 0.478 101 W N 5.473 126.918 121.300 0.242 0.000 2.702 101 W HA 0.748 5.408 4.660 0.000 0.000 0.331 101 W C -1.079 175.684 176.519 0.408 0.000 1.049 101 W CA -0.892 56.632 57.345 0.299 0.000 1.230 101 W CB 1.694 31.321 29.460 0.279 0.000 1.408 101 W HN 0.036 nan 8.180 nan 0.000 0.492 102 V N 3.894 124.115 119.914 0.512 0.000 2.577 102 V HA 0.383 4.503 4.120 -0.000 0.000 0.303 102 V C -1.426 174.918 176.094 0.417 0.000 1.042 102 V CA -1.262 61.265 62.300 0.378 0.000 0.872 102 V CB 1.448 33.424 31.823 0.255 0.000 0.998 102 V HN 0.430 nan 8.190 nan 0.000 0.423 103 Y N 4.442 124.876 120.300 0.225 0.000 2.485 103 Y HA 0.803 5.353 4.550 -0.000 0.000 0.345 103 Y C -1.461 174.436 175.900 -0.004 0.000 0.998 103 Y CA -1.138 57.086 58.100 0.206 0.000 1.059 103 Y CB 2.079 40.701 38.460 0.269 0.000 1.234 103 Y HN 0.533 nan 8.280 nan 0.000 0.461 104 F N 2.501 122.243 119.950 -0.347 0.000 2.540 104 F HA 0.721 5.248 4.527 -0.000 0.000 0.317 104 F C 0.242 175.992 175.800 -0.083 0.000 1.104 104 F CA -0.696 57.245 58.000 -0.098 0.000 0.913 104 F CB 2.539 41.472 39.000 -0.112 0.000 1.170 104 F HN 0.626 nan 8.300 nan 0.000 0.450 105 G N 1.991 111.026 108.800 0.392 0.000 2.571 105 G HA2 0.650 4.610 3.960 -0.000 0.000 0.304 105 G HA3 0.650 4.610 3.960 -0.000 0.000 0.304 105 G C -1.847 173.254 174.900 0.335 0.000 1.314 105 G CA -0.704 44.613 45.100 0.363 0.000 0.975 105 G HN 0.622 nan 8.290 nan 0.000 0.485 106 E N 0.373 120.679 120.200 0.177 0.000 2.392 106 E HA 0.767 5.117 4.350 -0.000 0.000 0.269 106 E C -0.541 176.054 176.600 -0.008 0.000 0.924 106 E CA -1.079 55.326 56.400 0.009 0.000 0.784 106 E CB 2.493 32.063 29.700 -0.216 0.000 1.292 106 E HN 0.693 nan 8.360 nan 0.000 0.447 107 M N -1.047 118.520 119.600 -0.055 0.000 2.575 107 M HA 0.558 5.038 4.480 -0.000 0.000 0.284 107 M C -2.889 173.378 176.300 -0.055 0.000 1.253 107 M CA -2.322 52.961 55.300 -0.029 0.000 0.861 107 M CB 2.704 35.304 32.600 0.000 0.000 1.733 107 M HN 0.149 nan 8.290 nan 0.000 0.462 108 P HA 0.064 nan 4.420 nan 0.000 0.263 108 P C 0.207 177.477 177.300 -0.049 0.000 1.195 108 P CA 0.386 63.455 63.100 -0.052 0.000 0.762 108 P CB 0.842 32.516 31.700 -0.043 0.000 0.799 109 A N 5.136 127.915 122.820 -0.068 0.000 1.892 109 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 109 A C 1.960 179.525 177.584 -0.032 0.000 1.188 109 A CA 1.779 53.779 52.037 -0.062 0.000 0.631 109 A CB -1.245 17.698 19.000 -0.094 0.000 0.822 109 A HN 0.647 nan 8.150 nan 0.000 0.447 110 Q N -0.355 119.408 119.800 -0.062 0.000 2.561 110 Q HA -0.140 4.200 4.340 -0.000 0.000 0.217 110 Q C 0.911 176.783 176.000 -0.213 0.000 0.980 110 Q CA 1.727 57.462 55.803 -0.113 0.000 0.927 110 Q CB -0.362 28.284 28.738 -0.152 0.000 0.980 110 Q HN 0.784 nan 8.270 nan 0.000 0.525 111 Q N -0.491 119.283 119.800 -0.043 0.000 2.189 111 Q HA 0.381 4.721 4.340 -0.000 0.000 0.223 111 Q C -0.153 176.008 176.000 0.269 0.000 0.828 111 Q CA -0.222 55.619 55.803 0.063 0.000 0.967 111 Q CB 0.893 29.636 28.738 0.008 0.000 1.139 111 Q HN 0.296 nan 8.270 nan 0.000 0.497 112 M N 1.090 120.816 119.600 0.210 0.000 2.249 112 M HA 0.327 4.807 4.480 -0.000 0.000 0.351 112 M C -1.185 175.231 176.300 0.193 0.000 1.180 112 M CA -0.469 54.919 55.300 0.146 0.000 1.127 112 M CB 0.942 33.572 32.600 0.049 0.000 1.546 112 M HN -0.190 nan 8.290 nan 0.000 0.461 113 V N 4.481 124.444 119.914 0.080 0.000 2.487 113 V HA 0.485 4.605 4.120 -0.000 0.000 0.298 113 V C -0.777 175.316 176.094 -0.002 0.000 1.028 113 V CA -0.628 61.672 62.300 -0.000 0.000 0.860 113 V CB 1.826 33.569 31.823 -0.134 0.000 0.991 113 V HN 0.841 nan 8.190 nan 0.000 0.427 114 E N 3.091 123.326 120.200 0.059 0.000 2.314 114 E HA 0.513 4.863 4.350 -0.000 0.000 0.272 114 E C -1.240 175.475 176.600 0.192 0.000 0.884 114 E CA -0.944 55.473 56.400 0.028 0.000 0.753 114 E CB 2.056 31.792 29.700 0.061 0.000 1.213 114 E HN 0.615 nan 8.360 nan 0.000 0.432 115 Y N 1.040 121.434 120.300 0.157 0.000 3.589 115 Y HA -0.279 4.271 4.550 -0.000 0.000 0.218 115 Y C 1.206 177.146 175.900 0.068 0.000 1.234 115 Y CA 1.294 59.490 58.100 0.160 0.000 1.576 115 Y CB -2.024 36.593 38.460 0.263 0.000 1.487 115 Y HN 1.040 nan 8.280 nan 0.000 0.616 116 G N -0.380 108.476 108.800 0.094 0.000 2.196 116 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.268 116 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.268 116 G C 0.430 175.303 174.900 -0.045 0.000 0.975 116 G CA 0.800 45.899 45.100 -0.001 0.000 0.648 116 G HN 0.868 nan 8.290 nan 0.000 0.538 117 R N -1.452 119.072 120.500 0.040 0.000 2.912 117 R HA 0.782 5.122 4.340 -0.000 0.000 0.262 117 R C -0.447 175.887 176.300 0.058 0.000 1.057 117 R CA -1.254 54.860 56.100 0.024 0.000 0.981 117 R CB 0.881 31.294 30.300 0.189 0.000 1.201 117 R HN 0.029 nan 8.270 nan 0.000 0.484 118 F N 0.673 120.779 119.950 0.260 0.000 2.418 118 F HA 0.218 4.745 4.527 -0.000 0.000 0.341 118 F C 0.465 176.413 175.800 0.246 0.000 1.120 118 F CA -0.798 57.326 58.000 0.207 0.000 1.232 118 F CB 0.715 39.807 39.000 0.153 0.000 1.175 118 F HN 0.145 nan 8.300 nan 0.000 0.569 119 L N 4.510 125.877 121.223 0.241 0.000 2.421 119 L HA 0.421 4.761 4.340 -0.000 0.000 0.263 119 L C -1.909 174.830 176.870 -0.220 0.000 1.122 119 L CA -2.363 52.367 54.840 -0.183 0.000 0.804 119 L CB 0.079 42.035 42.059 -0.170 0.000 1.150 119 L HN 0.346 nan 8.230 nan 0.000 0.457 120 P HA 0.182 nan 4.420 nan 0.000 0.284 120 P C -1.168 176.042 177.300 -0.150 0.000 1.287 120 P CA -0.802 62.179 63.100 -0.198 0.000 0.824 120 P CB 0.715 32.314 31.700 -0.169 0.000 1.180 121 Q N -0.032 119.721 119.800 -0.077 0.000 2.364 121 Q HA 0.191 4.531 4.340 -0.000 0.000 0.267 121 Q C -1.969 173.845 176.000 -0.311 0.000 0.999 121 Q CA -1.359 54.332 55.803 -0.187 0.000 0.886 121 Q CB -1.054 27.566 28.738 -0.196 0.000 1.243 121 Q HN 0.306 nan 8.270 nan 0.000 0.415 122 P HA -0.062 nan 4.420 nan 0.000 0.261 122 P C 0.536 177.658 177.300 -0.296 0.000 1.173 122 P CA 1.306 64.275 63.100 -0.219 0.000 0.760 122 P CB 0.232 31.834 31.700 -0.163 0.000 0.783 123 G N 2.291 110.987 108.800 -0.173 0.000 2.175 123 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.244 123 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.244 123 G C 0.426 175.389 174.900 0.106 0.000 0.982 123 G CA -0.113 44.937 45.100 -0.083 0.000 0.641 123 G HN 0.731 nan 8.290 nan 0.000 0.527 124 H N -0.378 118.704 119.070 0.019 0.000 2.581 124 H HA 0.310 4.866 4.556 -0.000 0.000 0.275 124 H C 1.779 177.195 175.328 0.146 0.000 1.126 124 H CA 0.084 56.178 56.048 0.076 0.000 1.097 124 H CB 0.617 30.423 29.762 0.074 0.000 1.626 124 H HN 0.370 nan 8.280 nan 0.000 0.565 125 E N 0.919 121.243 120.200 0.206 0.000 2.085 125 E HA -0.144 4.206 4.350 -0.000 0.000 0.194 125 E C 2.461 179.329 176.600 0.447 0.000 0.994 125 E CA 1.263 57.822 56.400 0.265 0.000 0.801 125 E CB -0.306 29.452 29.700 0.097 0.000 0.743 125 E HN 0.544 nan 8.360 nan 0.000 0.453 126 G N 0.824 109.806 108.800 0.302 0.000 2.459 126 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.217 126 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.217 126 G C 1.526 176.632 174.900 0.342 0.000 1.183 126 G CA 1.065 46.347 45.100 0.304 0.000 0.776 126 G HN 0.405 nan 8.290 nan 0.000 0.552 127 E N -0.674 119.693 120.200 0.278 0.000 2.038 127 E HA -0.224 4.126 4.350 -0.000 0.000 0.195 127 E C 2.117 178.889 176.600 0.287 0.000 1.000 127 E CA 1.354 57.886 56.400 0.221 0.000 0.803 127 E CB -0.448 29.338 29.700 0.145 0.000 0.750 127 E HN 0.552 nan 8.360 nan 0.000 0.448 128 W N 0.351 121.756 121.300 0.175 0.000 2.321 128 W HA -0.271 4.389 4.660 0.000 0.000 0.306 128 W C 1.916 178.569 176.519 0.223 0.000 1.217 128 W CA 2.026 59.484 57.345 0.188 0.000 1.257 128 W CB -0.571 29.020 29.460 0.218 0.000 1.145 128 W HN 0.231 nan 8.180 nan 0.000 0.509 129 F N 1.751 121.866 119.950 0.276 0.000 2.113 129 F HA -0.174 4.353 4.527 0.000 0.000 0.297 129 F C 2.147 177.913 175.800 -0.056 0.000 1.103 129 F CA 2.411 60.438 58.000 0.044 0.000 1.248 129 F CB -0.832 38.356 39.000 0.314 0.000 0.999 129 F HN -0.226 nan 8.300 nan 0.000 0.475 130 D N 0.122 120.567 120.400 0.075 0.000 2.104 130 D HA -0.245 4.395 4.640 -0.000 0.000 0.194 130 D C 1.398 177.602 176.300 -0.160 0.000 0.994 130 D CA 1.770 55.735 54.000 -0.058 0.000 0.830 130 D CB -1.025 39.813 40.800 0.062 0.000 0.959 130 D HN 0.598 nan 8.370 nan 0.000 0.452 131 N N 0.361 118.987 118.700 -0.123 0.000 2.375 131 N HA -0.009 4.731 4.740 -0.000 0.000 0.220 131 N C 0.091 175.470 175.510 -0.217 0.000 1.170 131 N CA -0.347 52.621 53.050 -0.137 0.000 0.833 131 N CB 0.242 38.689 38.487 -0.068 0.000 1.069 131 N HN 0.035 nan 8.380 nan 0.000 0.479 132 L N 1.186 122.205 121.223 -0.340 0.000 2.448 132 L HA 0.295 4.635 4.340 -0.000 0.000 0.258 132 L C 0.812 177.496 176.870 -0.311 0.000 1.104 132 L CA -0.519 54.086 54.840 -0.392 0.000 0.800 132 L CB 1.529 43.235 42.059 -0.589 0.000 1.241 132 L HN 0.250 nan 8.230 nan 0.000 0.472 133 S N -1.129 114.413 115.700 -0.264 0.000 2.645 133 S HA 0.226 4.696 4.470 -0.000 0.000 0.266 133 S C 1.025 175.487 174.600 -0.230 0.000 1.258 133 S CA -0.035 58.043 58.200 -0.204 0.000 0.990 133 S CB 0.981 64.090 63.200 -0.151 0.000 0.967 133 S HN 0.515 nan 8.310 nan 0.000 0.556 134 S N 0.925 116.522 115.700 -0.172 0.000 2.368 134 S HA -0.094 4.376 4.470 -0.000 0.000 0.224 134 S C 1.268 175.787 174.600 -0.135 0.000 1.029 134 S CA 1.380 59.486 58.200 -0.157 0.000 0.988 134 S CB -0.664 62.474 63.200 -0.105 0.000 0.838 134 S HN 0.787 nan 8.310 nan 0.000 0.462 135 D N 1.299 121.634 120.400 -0.109 0.000 2.117 135 D HA -0.073 4.567 4.640 -0.000 0.000 0.197 135 D C 1.998 178.248 176.300 -0.083 0.000 0.987 135 D CA 0.988 54.942 54.000 -0.076 0.000 0.829 135 D CB -0.329 40.429 40.800 -0.070 0.000 0.961 135 D HN 0.480 nan 8.370 nan 0.000 0.460 136 E N 0.267 120.382 120.200 -0.142 0.000 2.085 136 E HA -0.132 4.218 4.350 -0.000 0.000 0.194 136 E C 2.250 178.721 176.600 -0.215 0.000 0.994 136 E CA 0.786 57.083 56.400 -0.171 0.000 0.801 136 E CB 0.084 29.648 29.700 -0.225 0.000 0.743 136 E HN 0.192 nan 8.360 nan 0.000 0.453 137 R N 0.206 120.518 120.500 -0.314 0.000 2.075 137 R HA -0.060 4.280 4.340 -0.000 0.000 0.232 137 R C 2.419 178.621 176.300 -0.163 0.000 1.126 137 R CA 0.978 56.847 56.100 -0.385 0.000 0.963 137 R CB -0.319 29.600 30.300 -0.635 0.000 0.858 137 R HN 0.114 nan 8.270 nan 0.000 0.435 138 A N 1.039 123.792 122.820 -0.112 0.000 1.883 138 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 138 A C 1.994 179.544 177.584 -0.056 0.000 1.186 138 A CA 1.413 53.418 52.037 -0.055 0.000 0.624 138 A CB -0.775 18.209 19.000 -0.027 0.000 0.822 138 A HN 0.394 nan 8.150 nan 0.000 0.444 139 F N -0.111 119.738 119.950 -0.169 0.000 2.171 139 F HA -0.168 4.359 4.527 0.000 0.000 0.300 139 F C 2.305 177.953 175.800 -0.253 0.000 1.090 139 F CA 2.038 59.943 58.000 -0.159 0.000 1.293 139 F CB -0.174 38.746 39.000 -0.133 0.000 1.013 139 F HN 0.161 nan 8.300 nan 0.000 0.486 140 M N -0.068 119.299 119.600 -0.389 0.000 2.175 140 M HA -0.167 4.313 4.480 -0.000 0.000 0.264 140 M C 2.002 177.885 176.300 -0.695 0.000 1.063 140 M CA 1.410 56.213 55.300 -0.828 0.000 1.119 140 M CB -0.373 31.486 32.600 -1.234 0.000 1.377 140 M HN 0.089 nan 8.290 nan 0.000 0.415 141 E N -0.503 119.439 120.200 -0.430 0.000 2.204 141 E HA -0.143 4.207 4.350 -0.000 0.000 0.195 141 E C 1.832 178.369 176.600 -0.104 0.000 0.990 141 E CA 1.326 57.634 56.400 -0.155 0.000 0.821 141 E CB -0.645 29.037 29.700 -0.030 0.000 0.750 141 E HN 0.459 nan 8.360 nan 0.000 0.477 142 T N 1.519 115.952 114.554 -0.202 0.000 2.822 142 T HA -0.137 4.213 4.350 -0.000 0.000 0.270 142 T C 0.693 175.315 174.700 -0.130 0.000 1.064 142 T CA 1.011 62.995 62.100 -0.192 0.000 1.131 142 T CB -0.272 68.382 68.868 -0.357 0.000 0.858 142 T HN 0.195 nan 8.240 nan 0.000 0.483 143 N N 1.166 119.812 118.700 -0.090 0.000 3.194 143 N HA 0.393 5.133 4.740 -0.000 0.000 0.271 143 N C -1.583 174.013 175.510 0.144 0.000 1.308 143 N CA -0.309 52.766 53.050 0.040 0.000 1.042 143 N CB 1.079 39.640 38.487 0.124 0.000 1.310 143 N HN 0.024 nan 8.380 nan 0.000 0.502 144 V N 0.201 120.158 119.914 0.073 0.000 2.569 144 V HA 0.379 4.499 4.120 -0.000 0.000 0.301 144 V C -0.535 175.537 176.094 -0.036 0.000 1.044 144 V CA -0.833 61.490 62.300 0.039 0.000 0.874 144 V CB 2.076 33.923 31.823 0.041 0.000 1.002 144 V HN 0.357 nan 8.190 nan 0.000 0.424 145 D N 0.000 120.353 120.400 -0.078 0.000 6.856 145 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 145 D CA 0.000 53.982 54.000 -0.030 0.000 0.868 145 D CB 0.000 40.841 40.800 0.068 0.000 0.688 145 D HN 0.000 nan 8.370 nan 0.000 0.683