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 1jrk_1_D DATA FIRST_RESID 1 DATA SEQUENCE MIVTSGVLVE NGKVLLVKHK RLGVYIYPGG HVEHNETPIE AVKREFEEET DATA SEQUENCE GIVVEPIGFT YGIIDENAVE RPMPLVILEE VVKYPEETHI HFDLIYLVKR DATA SEQUENCE VGGDLKNGEW IDVREIDRIE TFPNVRKVVS LALSTLYRLG KISKLAAALE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.373 176.300 0.122 0.000 1.140 1 M CA 0.000 55.455 55.300 0.258 0.000 0.988 1 M CB 0.000 32.889 32.600 0.483 0.000 1.302 2 I N 3.825 124.452 120.570 0.096 0.000 2.517 2 I HA 0.334 4.504 4.170 -0.000 0.000 0.285 2 I C 0.343 176.418 176.117 -0.070 0.000 1.106 2 I CA -0.446 60.902 61.300 0.081 0.000 1.402 2 I CB 0.252 38.308 38.000 0.093 0.000 1.399 2 I HN 0.442 nan 8.210 nan 0.000 0.535 3 V N 2.347 122.213 119.914 -0.079 0.000 3.074 3 V HA 0.804 4.924 4.120 -0.000 0.000 0.314 3 V C -0.471 175.610 176.094 -0.023 0.000 1.117 3 V CA -0.460 61.744 62.300 -0.160 0.000 1.014 3 V CB 2.092 33.711 31.823 -0.340 0.000 1.057 3 V HN 0.719 nan 8.190 nan 0.000 0.438 4 T N 0.778 115.334 114.554 0.002 0.000 2.916 4 T HA 0.769 5.119 4.350 -0.000 0.000 0.305 4 T C -0.826 173.928 174.700 0.091 0.000 1.119 4 T CA -0.067 62.081 62.100 0.080 0.000 1.008 4 T CB 1.764 70.731 68.868 0.165 0.000 1.129 4 T HN 1.248 nan 8.240 nan 0.000 0.480 5 S N 1.016 116.788 115.700 0.120 0.000 2.588 5 S HA 0.827 5.297 4.470 -0.000 0.000 0.275 5 S C -0.360 174.353 174.600 0.189 0.000 1.130 5 S CA -0.960 57.325 58.200 0.143 0.000 0.855 5 S CB 1.959 65.230 63.200 0.118 0.000 1.116 5 S HN 1.054 nan 8.310 nan 0.000 0.472 6 G N 0.358 109.327 108.800 0.281 0.000 2.544 6 G HA2 0.578 4.538 3.960 -0.000 0.000 0.313 6 G HA3 0.578 4.538 3.960 -0.000 0.000 0.313 6 G C -1.317 173.763 174.900 0.300 0.000 1.316 6 G CA -0.518 44.775 45.100 0.322 0.000 0.944 6 G HN 0.569 nan 8.290 nan 0.000 0.489 7 V N 3.572 123.547 119.914 0.102 0.000 2.311 7 V HA 0.340 4.459 4.120 -0.000 0.000 0.275 7 V C -0.481 175.705 176.094 0.152 0.000 1.022 7 V CA -0.635 61.701 62.300 0.061 0.000 0.830 7 V CB 1.045 32.774 31.823 -0.158 0.000 1.012 7 V HN 0.593 nan 8.190 nan 0.000 0.452 8 L N 7.442 128.821 121.223 0.260 0.000 2.294 8 L HA 0.640 4.980 4.340 -0.000 0.000 0.283 8 L C -0.483 176.575 176.870 0.314 0.000 1.015 8 L CA 0.064 55.051 54.840 0.246 0.000 0.831 8 L CB 1.640 43.880 42.059 0.301 0.000 1.217 8 L HN 0.391 nan 8.230 nan 0.000 0.420 9 V N 5.071 125.139 119.914 0.256 0.000 2.384 9 V HA 0.556 4.676 4.120 -0.000 0.000 0.287 9 V C -0.420 175.799 176.094 0.209 0.000 1.020 9 V CA -0.560 61.899 62.300 0.265 0.000 0.850 9 V CB 1.542 33.467 31.823 0.169 0.000 0.987 9 V HN 0.741 nan 8.190 nan 0.000 0.436 10 E N 4.096 124.406 120.200 0.184 0.000 2.274 10 E HA 0.364 4.713 4.350 -0.000 0.000 0.269 10 E C -0.654 175.874 176.600 -0.120 0.000 0.891 10 E CA -0.786 55.607 56.400 -0.011 0.000 0.784 10 E CB 1.445 31.076 29.700 -0.115 0.000 1.225 10 E HN 0.663 nan 8.360 nan 0.000 0.412 11 N N 1.995 120.650 118.700 -0.075 0.000 2.705 11 N HA -0.243 4.497 4.740 -0.000 0.000 0.255 11 N C 0.646 176.122 175.510 -0.057 0.000 1.008 11 N CA 1.388 54.390 53.050 -0.080 0.000 0.742 11 N CB -0.814 37.594 38.487 -0.132 0.000 0.906 11 N HN 1.095 nan 8.380 nan 0.000 0.541 12 G N -1.048 107.752 108.800 -0.001 0.000 2.184 12 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.264 12 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.264 12 G C -0.003 174.935 174.900 0.065 0.000 0.975 12 G CA 1.111 46.227 45.100 0.027 0.000 0.642 12 G HN 0.573 nan 8.290 nan 0.000 0.536 13 K N -0.579 119.879 120.400 0.096 0.000 2.318 13 K HA 0.747 5.067 4.320 -0.000 0.000 0.249 13 K C -0.880 176.003 176.600 0.471 0.000 0.942 13 K CA -0.885 55.555 56.287 0.256 0.000 0.808 13 K CB 3.328 35.980 32.500 0.254 0.000 1.189 13 K HN 0.330 nan 8.250 nan 0.000 0.428 14 V N 3.502 123.672 119.914 0.428 0.000 2.540 14 V HA 0.341 4.461 4.120 -0.000 0.000 0.302 14 V C -1.338 174.815 176.094 0.099 0.000 1.035 14 V CA -1.084 61.414 62.300 0.330 0.000 0.873 14 V CB 1.548 33.508 31.823 0.229 0.000 0.992 14 V HN 0.615 nan 8.190 nan 0.000 0.428 15 L N 8.018 129.103 121.223 -0.230 0.000 2.315 15 L HA 0.563 4.903 4.340 -0.000 0.000 0.283 15 L C -0.714 175.979 176.870 -0.295 0.000 1.089 15 L CA 0.606 55.037 54.840 -0.682 0.000 0.833 15 L CB 0.234 41.661 42.059 -1.053 0.000 1.170 15 L HN 0.655 nan 8.230 nan 0.000 0.442 16 L N 5.543 126.613 121.223 -0.255 0.000 2.301 16 L HA 0.827 5.167 4.340 -0.000 0.000 0.264 16 L C -0.616 176.245 176.870 -0.015 0.000 1.016 16 L CA -1.156 53.620 54.840 -0.105 0.000 0.821 16 L CB 2.172 44.210 42.059 -0.036 0.000 1.346 16 L HN 0.485 nan 8.230 nan 0.000 0.429 17 V N -1.925 118.009 119.914 0.034 0.000 3.040 17 V HA 0.522 4.642 4.120 -0.000 0.000 0.312 17 V C -0.707 175.313 176.094 -0.124 0.000 1.115 17 V CA -1.127 61.170 62.300 -0.005 0.000 0.998 17 V CB 1.867 33.599 31.823 -0.151 0.000 1.042 17 V HN 0.615 nan 8.190 nan 0.000 0.433 18 K N 2.224 122.431 120.400 -0.322 0.000 2.339 18 K HA 0.254 4.574 4.320 -0.000 0.000 0.286 18 K C -0.141 176.335 176.600 -0.207 0.000 1.050 18 K CA -0.434 55.565 56.287 -0.480 0.000 0.956 18 K CB 0.212 32.404 32.500 -0.513 0.000 0.990 18 K HN 0.905 nan 8.250 nan 0.000 0.475 19 H N 3.718 122.646 119.070 -0.236 0.000 2.929 19 H HA -0.020 4.535 4.556 -0.000 0.000 0.317 19 H C 0.273 175.536 175.328 -0.108 0.000 1.031 19 H CA 0.890 56.850 56.048 -0.147 0.000 1.466 19 H CB 0.731 30.428 29.762 -0.109 0.000 1.482 19 H HN 0.513 nan 8.280 nan 0.000 0.561 20 K N 3.892 124.188 120.400 -0.172 0.000 2.281 20 K HA -0.123 4.197 4.320 -0.000 0.000 0.203 20 K C 1.955 178.575 176.600 0.032 0.000 1.046 20 K CA 1.248 57.481 56.287 -0.089 0.000 0.938 20 K CB 0.448 32.860 32.500 -0.147 0.000 0.737 20 K HN 0.547 nan 8.250 nan 0.000 0.458 21 R N -0.275 120.365 120.500 0.234 0.000 2.119 21 R HA 0.225 4.565 4.340 -0.000 0.000 0.202 21 R C 2.054 178.515 176.300 0.268 0.000 1.114 21 R CA 0.233 56.488 56.100 0.259 0.000 1.089 21 R CB 0.002 30.479 30.300 0.295 0.000 1.000 21 R HN 0.047 nan 8.270 nan 0.000 0.487 22 L N -0.030 121.382 121.223 0.316 0.000 2.291 22 L HA 0.089 4.429 4.340 -0.000 0.000 0.214 22 L C 1.480 178.369 176.870 0.032 0.000 1.120 22 L CA 1.000 55.866 54.840 0.043 0.000 0.799 22 L CB -0.311 41.620 42.059 -0.214 0.000 0.925 22 L HN 0.570 nan 8.230 nan 0.000 0.446 23 G N 0.256 109.086 108.800 0.051 0.000 2.245 23 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.264 23 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.264 23 G C 0.520 175.350 174.900 -0.117 0.000 0.985 23 G CA 0.447 45.523 45.100 -0.041 0.000 0.625 23 G HN 0.309 nan 8.290 nan 0.000 0.536 24 V N -2.183 117.695 119.914 -0.060 0.000 2.904 24 V HA 0.736 4.856 4.120 -0.000 0.000 0.305 24 V C 0.637 176.664 176.094 -0.112 0.000 1.067 24 V CA -1.801 60.471 62.300 -0.048 0.000 1.044 24 V CB 0.871 32.725 31.823 0.051 0.000 1.050 24 V HN 0.239 nan 8.190 nan 0.000 0.475 25 Y N 3.775 124.075 120.300 -0.001 0.000 2.359 25 Y HA 0.602 5.152 4.550 -0.000 0.000 0.330 25 Y C 0.531 176.372 175.900 -0.099 0.000 1.143 25 Y CA 0.361 58.428 58.100 -0.054 0.000 1.318 25 Y CB 0.913 39.330 38.460 -0.072 0.000 1.234 25 Y HN 0.793 nan 8.280 nan 0.000 0.522 26 I N -1.226 119.320 120.570 -0.040 0.000 3.174 26 I HA 0.512 4.682 4.170 -0.000 0.000 0.313 26 I C -1.575 174.382 176.117 -0.267 0.000 1.155 26 I CA -1.698 59.465 61.300 -0.230 0.000 0.977 26 I CB 1.501 39.359 38.000 -0.236 0.000 1.248 26 I HN 0.279 nan 8.210 nan 0.000 0.453 27 Y N 0.951 121.235 120.300 -0.027 0.000 2.346 27 Y HA 0.419 4.969 4.550 -0.000 0.000 0.330 27 Y C -2.141 173.682 175.900 -0.128 0.000 1.178 27 Y CA -1.691 56.381 58.100 -0.047 0.000 1.331 27 Y CB -0.063 38.407 38.460 0.017 0.000 1.253 27 Y HN 0.257 nan 8.280 nan 0.000 0.529 28 P HA 0.263 nan 4.420 nan 0.000 0.268 28 P C 0.087 177.354 177.300 -0.055 0.000 1.205 28 P CA 0.378 63.307 63.100 -0.285 0.000 0.771 28 P CB 0.919 32.059 31.700 -0.933 0.000 0.858 29 G N 0.325 109.092 108.800 -0.054 0.000 2.327 29 G HA2 0.558 4.517 3.960 -0.000 0.000 0.291 29 G HA3 0.558 4.517 3.960 -0.000 0.000 0.291 29 G C -1.036 173.842 174.900 -0.038 0.000 1.290 29 G CA 0.069 45.175 45.100 0.011 0.000 0.857 29 G HN 0.780 nan 8.290 nan 0.000 0.520 30 G N -2.111 106.669 108.800 -0.032 0.000 2.325 30 G HA2 0.532 4.492 3.960 -0.000 0.000 0.295 30 G HA3 0.532 4.492 3.960 -0.000 0.000 0.295 30 G C -1.513 173.359 174.900 -0.047 0.000 1.274 30 G CA -0.619 44.451 45.100 -0.050 0.000 0.857 30 G HN 0.938 nan 8.290 nan 0.000 0.499 31 H N -0.846 118.175 119.070 -0.082 0.000 2.928 31 H HA 0.358 4.914 4.556 -0.000 0.000 0.338 31 H C 0.596 175.919 175.328 -0.008 0.000 1.047 31 H CA 0.541 56.556 56.048 -0.054 0.000 1.435 31 H CB 1.166 30.902 29.762 -0.044 0.000 1.428 31 H HN 0.276 nan 8.280 nan 0.000 0.590 32 V N 5.186 125.162 119.914 0.104 0.000 2.427 32 V HA 0.019 4.139 4.120 -0.000 0.000 0.268 32 V C 0.610 176.762 176.094 0.097 0.000 1.046 32 V CA -0.444 61.905 62.300 0.082 0.000 0.970 32 V CB 0.361 32.221 31.823 0.062 0.000 1.001 32 V HN 0.753 nan 8.190 nan 0.000 0.476 33 E N 2.971 123.220 120.200 0.082 0.000 2.390 33 E HA 0.028 4.377 4.350 -0.000 0.000 0.261 33 E C 0.998 177.654 176.600 0.093 0.000 1.076 33 E CA -0.298 56.155 56.400 0.090 0.000 0.905 33 E CB 0.772 30.514 29.700 0.070 0.000 0.984 33 E HN 0.629 nan 8.360 nan 0.000 0.427 34 H N 3.114 122.205 119.070 0.036 0.000 2.387 34 H HA -0.104 4.452 4.556 -0.000 0.000 0.299 34 H C 1.017 176.359 175.328 0.023 0.000 1.090 34 H CA 1.625 57.691 56.048 0.030 0.000 1.332 34 H CB 0.355 30.131 29.762 0.024 0.000 1.386 34 H HN 0.447 nan 8.280 nan 0.000 0.516 35 N N 1.394 120.214 118.700 0.198 0.000 2.434 35 N HA -0.058 4.682 4.740 -0.000 0.000 0.196 35 N C -0.043 175.501 175.510 0.056 0.000 1.183 35 N CA 0.097 53.230 53.050 0.138 0.000 0.849 35 N CB 0.147 38.697 38.487 0.105 0.000 0.992 35 N HN 0.661 nan 8.380 nan 0.000 0.460 36 E N -0.874 119.342 120.200 0.026 0.000 2.429 36 E HA 0.348 4.698 4.350 -0.000 0.000 0.276 36 E C -0.922 175.673 176.600 -0.008 0.000 0.953 36 E CA -0.997 55.409 56.400 0.009 0.000 0.787 36 E CB 1.213 30.924 29.700 0.018 0.000 1.307 36 E HN 0.021 nan 8.360 nan 0.000 0.458 37 T N -1.870 112.680 114.554 -0.007 0.000 2.874 37 T HA 0.305 4.655 4.350 -0.000 0.000 0.281 37 T C -1.902 172.806 174.700 0.014 0.000 0.994 37 T CA -1.714 60.384 62.100 -0.004 0.000 1.015 37 T CB 1.174 70.036 68.868 -0.011 0.000 1.028 37 T HN 0.239 nan 8.240 nan 0.000 0.523 38 P HA -0.019 nan 4.420 nan 0.000 0.220 38 P C 1.614 178.931 177.300 0.028 0.000 1.148 38 P CA 0.513 63.667 63.100 0.092 0.000 0.803 38 P CB -0.060 31.758 31.700 0.197 0.000 0.782 39 I N 0.043 120.577 120.570 -0.060 0.000 2.142 39 I HA -0.208 3.962 4.170 -0.000 0.000 0.240 39 I C 1.985 178.038 176.117 -0.106 0.000 1.078 39 I CA 1.817 63.006 61.300 -0.185 0.000 1.343 39 I CB -1.548 36.345 38.000 -0.179 0.000 1.046 39 I HN 0.111 nan 8.210 nan 0.000 0.405 40 E N 0.906 121.073 120.200 -0.056 0.000 2.204 40 E HA -0.151 4.199 4.350 -0.000 0.000 0.195 40 E C 2.279 178.874 176.600 -0.008 0.000 0.990 40 E CA 1.255 57.636 56.400 -0.032 0.000 0.821 40 E CB -0.106 29.584 29.700 -0.017 0.000 0.750 40 E HN 0.512 nan 8.360 nan 0.000 0.477 41 A N 0.780 123.604 122.820 0.007 0.000 1.854 41 A HA -0.103 4.217 4.320 -0.000 0.000 0.214 41 A C 2.411 180.024 177.584 0.049 0.000 1.192 41 A CA 1.000 53.056 52.037 0.033 0.000 0.611 41 A CB -0.813 18.215 19.000 0.047 0.000 0.832 41 A HN 0.203 nan 8.150 nan 0.000 0.442 42 V N 0.420 120.368 119.914 0.056 0.000 2.392 42 V HA -0.291 3.829 4.120 -0.000 0.000 0.249 42 V C 2.364 178.519 176.094 0.102 0.000 1.059 42 V CA 2.723 65.085 62.300 0.103 0.000 1.051 42 V CB -0.624 31.276 31.823 0.129 0.000 0.658 42 V HN 0.645 nan 8.190 nan 0.000 0.455 43 K N -0.309 120.103 120.400 0.020 0.000 2.002 43 K HA -0.233 4.087 4.320 -0.000 0.000 0.209 43 K C 2.393 179.030 176.600 0.061 0.000 1.048 43 K CA 2.008 58.300 56.287 0.008 0.000 0.930 43 K CB -0.424 32.053 32.500 -0.038 0.000 0.714 43 K HN 0.387 nan 8.250 nan 0.000 0.438 44 R N 1.375 121.901 120.500 0.044 0.000 2.083 44 R HA -0.168 4.172 4.340 -0.000 0.000 0.237 44 R C 2.018 178.357 176.300 0.064 0.000 1.137 44 R CA 1.664 57.791 56.100 0.046 0.000 0.951 44 R CB 0.031 30.349 30.300 0.030 0.000 0.851 44 R HN 0.223 nan 8.270 nan 0.000 0.434 45 E N -0.297 119.948 120.200 0.074 0.000 2.072 45 E HA -0.198 4.152 4.350 -0.000 0.000 0.190 45 E C 1.859 178.512 176.600 0.087 0.000 0.982 45 E CA 0.981 57.417 56.400 0.059 0.000 0.803 45 E CB -0.318 29.409 29.700 0.045 0.000 0.755 45 E HN 0.359 nan 8.360 nan 0.000 0.453 46 F N 2.383 122.328 119.950 -0.009 0.000 2.095 46 F HA -0.221 4.306 4.527 -0.000 0.000 0.298 46 F C 2.604 178.395 175.800 -0.014 0.000 1.104 46 F CA 1.506 59.501 58.000 -0.009 0.000 1.232 46 F CB 0.211 39.211 39.000 -0.001 0.000 0.987 46 F HN -0.047 nan 8.300 nan 0.000 0.475 47 E N 0.783 121.152 120.200 0.281 0.000 2.110 47 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 47 E C 1.970 178.620 176.600 0.085 0.000 0.988 47 E CA 1.598 58.101 56.400 0.171 0.000 0.804 47 E CB -0.241 29.521 29.700 0.103 0.000 0.745 47 E HN 0.586 nan 8.360 nan 0.000 0.458 48 E N 0.024 120.256 120.200 0.053 0.000 2.106 48 E HA -0.152 4.197 4.350 -0.000 0.000 0.192 48 E C 1.934 178.521 176.600 -0.021 0.000 0.984 48 E CA 0.973 57.380 56.400 0.011 0.000 0.806 48 E CB 0.021 29.722 29.700 0.002 0.000 0.750 48 E HN 0.356 nan 8.360 nan 0.000 0.458 49 E N -0.640 119.529 120.200 -0.053 0.000 2.318 49 E HA -0.054 4.296 4.350 -0.000 0.000 0.193 49 E C 1.608 178.132 176.600 -0.126 0.000 0.998 49 E CA 1.325 57.658 56.400 -0.111 0.000 0.859 49 E CB 0.433 30.028 29.700 -0.175 0.000 0.812 49 E HN 0.238 nan 8.360 nan 0.000 0.492 50 T N -5.154 109.342 114.554 -0.097 0.000 2.986 50 T HA 0.324 4.674 4.350 -0.000 0.000 0.264 50 T C 1.537 176.249 174.700 0.021 0.000 0.964 50 T CA 0.315 62.367 62.100 -0.079 0.000 0.895 50 T CB 1.019 69.794 68.868 -0.156 0.000 1.163 50 T HN 0.179 nan 8.240 nan 0.000 0.517 51 G N 1.695 110.528 108.800 0.055 0.000 2.199 51 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.254 51 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.254 51 G C 0.032 174.998 174.900 0.110 0.000 0.982 51 G CA 0.157 45.298 45.100 0.070 0.000 0.632 51 G HN 0.655 nan 8.290 nan 0.000 0.529 52 I N 1.204 121.884 120.570 0.183 0.000 2.440 52 I HA 0.422 4.592 4.170 -0.000 0.000 0.294 52 I C 0.510 176.722 176.117 0.159 0.000 0.995 52 I CA -0.869 60.551 61.300 0.200 0.000 1.306 52 I CB 1.738 39.914 38.000 0.294 0.000 1.407 52 I HN -0.119 nan 8.210 nan 0.000 0.501 53 V N 6.967 126.913 119.914 0.052 0.000 2.370 53 V HA 0.346 4.466 4.120 -0.000 0.000 0.279 53 V C 0.191 176.218 176.094 -0.113 0.000 1.029 53 V CA -0.429 61.863 62.300 -0.014 0.000 0.870 53 V CB 1.385 33.206 31.823 -0.004 0.000 0.984 53 V HN 0.565 nan 8.190 nan 0.000 0.451 54 V N 2.249 122.035 119.914 -0.214 0.000 3.181 54 V HA 0.946 5.066 4.120 -0.000 0.000 0.314 54 V C -0.932 175.040 176.094 -0.202 0.000 1.173 54 V CA -0.907 61.217 62.300 -0.294 0.000 1.052 54 V CB 2.350 33.791 31.823 -0.637 0.000 1.123 54 V HN 0.748 nan 8.190 nan 0.000 0.454 55 E N 1.060 121.149 120.200 -0.185 0.000 2.274 55 E HA 0.634 4.984 4.350 -0.000 0.000 0.269 55 E C -3.064 173.446 176.600 -0.149 0.000 0.891 55 E CA -2.065 54.247 56.400 -0.147 0.000 0.784 55 E CB 2.398 32.036 29.700 -0.103 0.000 1.225 55 E HN 0.657 nan 8.360 nan 0.000 0.412 56 P HA 0.217 nan 4.420 nan 0.000 0.268 56 P C -0.694 176.544 177.300 -0.103 0.000 1.205 56 P CA 0.074 63.062 63.100 -0.186 0.000 0.771 56 P CB 0.322 31.739 31.700 -0.472 0.000 0.858 57 I N -0.146 120.412 120.570 -0.020 0.000 2.608 57 I HA 0.961 5.131 4.170 -0.000 0.000 0.295 57 I C -0.090 176.065 176.117 0.063 0.000 1.049 57 I CA -0.662 60.641 61.300 0.005 0.000 1.063 57 I CB 2.576 40.579 38.000 0.004 0.000 1.248 57 I HN 0.453 nan 8.210 nan 0.000 0.424 58 G N 3.652 112.489 108.800 0.062 0.000 2.523 58 G HA2 0.400 4.360 3.960 -0.000 0.000 0.291 58 G HA3 0.400 4.360 3.960 -0.000 0.000 0.291 58 G C -1.832 173.128 174.900 0.100 0.000 1.450 58 G CA -0.856 44.306 45.100 0.104 0.000 0.790 58 G HN 0.684 nan 8.290 nan 0.000 0.496 59 F N 1.985 121.910 119.950 -0.043 0.000 2.518 59 F HA 0.621 5.148 4.527 0.000 0.000 0.359 59 F C 0.720 176.445 175.800 -0.125 0.000 1.118 59 F CA 0.428 58.368 58.000 -0.100 0.000 1.287 59 F CB 1.087 39.998 39.000 -0.148 0.000 1.132 59 F HN 0.749 nan 8.300 nan 0.000 0.587 60 T N 2.066 116.012 114.554 -1.014 0.000 2.868 60 T HA 0.332 4.682 4.350 -0.000 0.000 0.306 60 T C -0.032 173.965 174.700 -1.173 0.000 1.224 60 T CA -0.562 60.919 62.100 -1.032 0.000 1.012 60 T CB 0.869 69.511 68.868 -0.376 0.000 1.221 60 T HN 0.561 nan 8.240 nan 0.000 0.499 61 Y N 0.680 120.581 120.300 -0.665 0.000 2.420 61 Y HA 0.399 4.948 4.550 -0.000 0.000 0.292 61 Y C 2.302 178.148 175.900 -0.091 0.000 1.119 61 Y CA 0.807 58.754 58.100 -0.255 0.000 1.229 61 Y CB 0.170 38.556 38.460 -0.124 0.000 1.026 61 Y HN 1.162 nan 8.280 nan 0.000 0.554 62 G N 0.123 108.942 108.800 0.031 0.000 2.159 62 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.170 62 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.170 62 G C 0.101 175.016 174.900 0.025 0.000 1.007 62 G CA -0.352 44.765 45.100 0.029 0.000 0.672 62 G HN 0.177 nan 8.290 nan 0.000 0.507 63 I N 0.442 121.028 120.570 0.027 0.000 2.938 63 I HA 0.566 4.736 4.170 -0.000 0.000 0.285 63 I C 0.471 176.588 176.117 0.000 0.000 1.182 63 I CA 0.032 61.338 61.300 0.010 0.000 1.388 63 I CB 1.144 39.147 38.000 0.005 0.000 1.390 63 I HN 0.247 nan 8.210 nan 0.000 0.600 64 I N 4.470 125.038 120.570 -0.002 0.000 2.624 64 I HA 0.224 4.394 4.170 -0.000 0.000 0.293 64 I C -1.897 174.217 176.117 -0.005 0.000 1.774 64 I CA -0.285 61.012 61.300 -0.005 0.000 1.013 64 I CB 1.511 39.508 38.000 -0.005 0.000 1.557 64 I HN 0.775 nan 8.210 nan 0.000 0.509 65 D N 4.235 124.632 120.400 -0.005 0.000 2.768 65 D HA 0.324 4.964 4.640 -0.000 0.000 0.327 65 D C -0.029 176.268 176.300 -0.005 0.000 1.302 65 D CA -0.292 53.705 54.000 -0.005 0.000 0.897 65 D CB 0.690 41.487 40.800 -0.005 0.000 1.420 65 D HN 0.403 nan 8.370 nan 0.000 0.494 66 E N -0.471 119.726 120.200 -0.004 0.000 2.338 66 E HA 0.029 4.379 4.350 -0.000 0.000 0.197 66 E C 0.999 177.597 176.600 -0.004 0.000 1.007 66 E CA 0.935 57.333 56.400 -0.004 0.000 0.849 66 E CB -0.156 29.542 29.700 -0.003 0.000 0.774 66 E HN 0.342 nan 8.360 nan 0.000 0.506 67 N N -0.340 118.358 118.700 -0.004 0.000 2.325 67 N HA 0.219 4.959 4.740 -0.000 0.000 0.182 67 N C -0.130 175.378 175.510 -0.003 0.000 1.088 67 N CA 0.557 53.605 53.050 -0.003 0.000 0.879 67 N CB 1.045 39.531 38.487 -0.003 0.000 0.983 67 N HN 0.060 nan 8.380 nan 0.000 0.471 68 A N 0.109 122.926 122.820 -0.005 0.000 2.605 68 A HA 0.509 4.829 4.320 -0.000 0.000 0.294 68 A C -1.557 176.022 177.584 -0.007 0.000 1.062 68 A CA -0.545 51.489 52.037 -0.005 0.000 0.682 68 A CB 1.603 20.601 19.000 -0.003 0.000 1.278 68 A HN -0.099 nan 8.150 nan 0.000 0.410 69 V N 0.990 120.899 119.914 -0.009 0.000 2.540 69 V HA 0.598 4.718 4.120 -0.000 0.000 0.302 69 V C 0.076 176.161 176.094 -0.014 0.000 1.035 69 V CA -0.420 61.871 62.300 -0.014 0.000 0.873 69 V CB 1.422 33.234 31.823 -0.018 0.000 0.992 69 V HN 1.035 nan 8.190 nan 0.000 0.428 70 E N 5.425 125.614 120.200 -0.018 0.000 2.390 70 E HA 0.356 4.706 4.350 -0.000 0.000 0.261 70 E C -0.739 175.840 176.600 -0.034 0.000 1.076 70 E CA -0.612 55.775 56.400 -0.021 0.000 0.905 70 E CB 0.682 30.367 29.700 -0.026 0.000 0.984 70 E HN 0.596 nan 8.360 nan 0.000 0.427 71 R N 2.960 123.443 120.500 -0.028 0.000 2.803 71 R HA 0.428 4.768 4.340 -0.000 0.000 0.276 71 R C -2.316 173.969 176.300 -0.025 0.000 0.978 71 R CA -2.303 53.782 56.100 -0.026 0.000 0.939 71 R CB 1.143 31.443 30.300 -0.000 0.000 1.179 71 R HN 0.548 nan 8.270 nan 0.000 0.472 72 P HA 0.024 nan 4.420 nan 0.000 0.268 72 P C -0.378 177.007 177.300 0.142 0.000 1.205 72 P CA -0.340 62.777 63.100 0.028 0.000 0.771 72 P CB 0.595 32.324 31.700 0.047 0.000 0.858 73 M N 5.453 125.102 119.600 0.082 0.000 2.219 73 M HA 0.271 4.751 4.480 -0.000 0.000 0.353 73 M C -2.169 174.177 176.300 0.077 0.000 1.304 73 M CA -1.960 53.395 55.300 0.093 0.000 1.115 73 M CB -0.265 32.396 32.600 0.102 0.000 1.664 73 M HN 0.217 nan 8.290 nan 0.000 0.459 74 P HA -0.044 nan 4.420 nan 0.000 0.270 74 P C 0.430 177.613 177.300 -0.195 0.000 1.227 74 P CA -0.294 62.538 63.100 -0.446 0.000 0.788 74 P CB 0.403 31.699 31.700 -0.673 0.000 0.926 75 L N 2.413 123.520 121.223 -0.192 0.000 2.093 75 L HA 0.085 4.425 4.340 -0.000 0.000 0.208 75 L C 0.495 177.294 176.870 -0.117 0.000 1.085 75 L CA 1.808 56.586 54.840 -0.103 0.000 0.755 75 L CB 0.032 42.031 42.059 -0.100 0.000 0.904 75 L HN 0.235 nan 8.230 nan 0.000 0.435 76 V N -1.148 118.660 119.914 -0.175 0.000 3.236 76 V HA 0.357 4.477 4.120 -0.000 0.000 0.287 76 V C -1.626 174.344 176.094 -0.208 0.000 1.491 76 V CA -0.867 61.342 62.300 -0.151 0.000 1.037 76 V CB 2.120 33.877 31.823 -0.110 0.000 1.160 76 V HN -0.033 nan 8.190 nan 0.000 0.453 77 I N 5.529 125.974 120.570 -0.208 0.000 2.410 77 I HA 0.549 4.719 4.170 -0.000 0.000 0.286 77 I C -0.856 175.075 176.117 -0.311 0.000 1.009 77 I CA -0.429 60.673 61.300 -0.330 0.000 1.111 77 I CB 1.645 39.400 38.000 -0.408 0.000 1.262 77 I HN 0.361 nan 8.210 nan 0.000 0.443 78 L N 5.676 126.723 121.223 -0.292 0.000 2.365 78 L HA 0.514 4.854 4.340 -0.000 0.000 0.273 78 L C -0.229 176.532 176.870 -0.182 0.000 1.000 78 L CA -0.627 54.108 54.840 -0.175 0.000 0.819 78 L CB 2.252 44.281 42.059 -0.050 0.000 1.284 78 L HN 0.558 nan 8.230 nan 0.000 0.418 79 E N 2.436 122.578 120.200 -0.096 0.000 2.014 79 E HA 0.252 4.602 4.350 -0.000 0.000 0.275 79 E C -1.017 175.613 176.600 0.051 0.000 0.997 79 E CA -0.379 56.033 56.400 0.019 0.000 0.804 79 E CB 0.812 30.571 29.700 0.098 0.000 1.090 79 E HN 0.490 nan 8.360 nan 0.000 0.401 80 E N 1.743 122.002 120.200 0.098 0.000 2.242 80 E HA 0.338 4.688 4.350 -0.000 0.000 0.275 80 E C -0.874 175.757 176.600 0.051 0.000 1.002 80 E CA -0.849 55.612 56.400 0.102 0.000 0.841 80 E CB 2.082 31.936 29.700 0.256 0.000 1.109 80 E HN 0.164 nan 8.360 nan 0.000 0.394 81 V N 2.675 122.581 119.914 -0.013 0.000 2.439 81 V HA 0.329 4.449 4.120 -0.000 0.000 0.282 81 V C -0.466 175.566 176.094 -0.104 0.000 1.039 81 V CA -0.627 61.633 62.300 -0.066 0.000 0.913 81 V CB 1.444 33.222 31.823 -0.075 0.000 0.983 81 V HN 0.397 nan 8.190 nan 0.000 0.460 82 V N 4.877 124.692 119.914 -0.164 0.000 2.577 82 V HA 0.453 4.573 4.120 -0.000 0.000 0.303 82 V C -0.235 175.667 176.094 -0.320 0.000 1.042 82 V CA -0.932 61.217 62.300 -0.252 0.000 0.872 82 V CB 1.932 33.559 31.823 -0.326 0.000 0.998 82 V HN 0.836 nan 8.190 nan 0.000 0.423 83 K N 4.646 124.841 120.400 -0.341 0.000 2.367 83 K HA 0.545 4.865 4.320 -0.000 0.000 0.263 83 K C -1.514 174.928 176.600 -0.265 0.000 1.000 83 K CA -0.390 55.755 56.287 -0.238 0.000 0.891 83 K CB 0.882 33.309 32.500 -0.121 0.000 1.117 83 K HN 0.661 nan 8.250 nan 0.000 0.443 84 Y N 3.273 123.632 120.300 0.097 0.000 2.519 84 Y HA 0.257 4.807 4.550 -0.000 0.000 0.324 84 Y C -1.080 174.858 175.900 0.063 0.000 1.214 84 Y CA -2.120 56.032 58.100 0.086 0.000 1.260 84 Y CB 1.052 39.592 38.460 0.133 0.000 1.311 84 Y HN 0.541 nan 8.280 nan 0.000 0.505 85 P HA -0.170 nan 4.420 nan 0.000 0.219 85 P C 0.651 178.020 177.300 0.115 0.000 1.150 85 P CA 1.627 64.803 63.100 0.128 0.000 0.814 85 P CB 0.332 32.089 31.700 0.096 0.000 0.787 86 E N 0.643 120.931 120.200 0.147 0.000 2.474 86 E HA 0.031 4.381 4.350 -0.000 0.000 0.194 86 E C 0.304 176.974 176.600 0.115 0.000 1.041 86 E CA 0.301 56.765 56.400 0.108 0.000 0.874 86 E CB 0.293 30.043 29.700 0.084 0.000 0.914 86 E HN 0.376 nan 8.360 nan 0.000 0.498 87 E N -0.522 119.782 120.200 0.174 0.000 2.419 87 E HA 0.172 4.521 4.350 -0.000 0.000 0.285 87 E C -1.644 175.033 176.600 0.129 0.000 1.079 87 E CA -0.339 56.120 56.400 0.099 0.000 0.864 87 E CB 1.110 30.827 29.700 0.029 0.000 1.216 87 E HN -0.097 nan 8.360 nan 0.000 0.428 88 T N 2.958 117.509 114.554 -0.006 0.000 2.770 88 T HA 0.387 4.737 4.350 -0.000 0.000 0.297 88 T C -0.994 173.670 174.700 -0.061 0.000 0.997 88 T CA -0.427 61.673 62.100 0.001 0.000 0.949 88 T CB 0.147 68.999 68.868 -0.026 0.000 0.941 88 T HN 0.291 nan 8.240 nan 0.000 0.457 89 H N 1.841 120.880 119.070 -0.052 0.000 2.495 89 H HA 0.569 5.125 4.556 -0.000 0.000 0.350 89 H C 0.062 175.290 175.328 -0.167 0.000 1.202 89 H CA -1.035 54.976 56.048 -0.060 0.000 1.322 89 H CB 0.655 30.394 29.762 -0.039 0.000 1.544 89 H HN 0.333 nan 8.280 nan 0.000 0.565 90 I N 1.487 122.086 120.570 0.048 0.000 2.509 90 I HA 0.245 4.415 4.170 -0.000 0.000 0.293 90 I C -0.319 175.899 176.117 0.168 0.000 1.020 90 I CA -0.392 60.932 61.300 0.041 0.000 1.088 90 I CB 1.278 39.334 38.000 0.094 0.000 1.267 90 I HN 0.664 nan 8.210 nan 0.000 0.430 91 H N 4.815 123.980 119.070 0.158 0.000 2.589 91 H HA 0.338 4.894 4.556 -0.000 0.000 0.351 91 H C -1.264 174.159 175.328 0.159 0.000 1.074 91 H CA -0.603 55.521 56.048 0.127 0.000 1.203 91 H CB 2.724 32.524 29.762 0.063 0.000 1.558 91 H HN 0.408 nan 8.280 nan 0.000 0.522 92 F N 3.275 123.299 119.950 0.123 0.000 2.335 92 F HA 0.115 4.642 4.527 -0.000 0.000 0.365 92 F C -0.167 175.649 175.800 0.027 0.000 1.122 92 F CA -0.687 57.352 58.000 0.064 0.000 1.151 92 F CB 0.329 39.357 39.000 0.046 0.000 1.282 92 F HN 0.494 nan 8.300 nan 0.000 0.513 93 D N 6.086 126.406 120.400 -0.133 0.000 2.380 93 D HA 0.203 4.843 4.640 -0.000 0.000 0.230 93 D C -0.835 175.340 176.300 -0.208 0.000 1.154 93 D CA -0.233 53.702 54.000 -0.108 0.000 0.859 93 D CB 0.678 41.458 40.800 -0.033 0.000 1.045 93 D HN 0.371 nan 8.370 nan 0.000 0.495 94 L N 5.525 126.673 121.223 -0.126 0.000 2.312 94 L HA 0.319 4.659 4.340 -0.000 0.000 0.287 94 L C 0.253 176.944 176.870 -0.298 0.000 1.091 94 L CA -0.042 54.662 54.840 -0.227 0.000 0.846 94 L CB 0.427 42.430 42.059 -0.094 0.000 1.219 94 L HN 0.324 nan 8.230 nan 0.000 0.439 95 I N 3.675 124.036 120.570 -0.350 0.000 2.301 95 I HA 0.204 4.374 4.170 -0.000 0.000 0.292 95 I C -0.485 175.408 176.117 -0.373 0.000 1.046 95 I CA -0.414 60.714 61.300 -0.286 0.000 1.282 95 I CB 0.238 38.092 38.000 -0.244 0.000 1.409 95 I HN 0.399 nan 8.210 nan 0.000 0.484 96 Y N 5.713 125.972 120.300 -0.069 0.000 2.361 96 Y HA 0.355 4.905 4.550 -0.000 0.000 0.332 96 Y C 0.027 175.889 175.900 -0.063 0.000 1.101 96 Y CA -0.954 57.114 58.100 -0.053 0.000 1.137 96 Y CB 1.504 39.945 38.460 -0.031 0.000 1.207 96 Y HN 0.369 nan 8.280 nan 0.000 0.463 97 L N 5.121 126.421 121.223 0.129 0.000 2.331 97 L HA 0.500 4.840 4.340 -0.000 0.000 0.278 97 L C -0.338 176.570 176.870 0.064 0.000 1.106 97 L CA -0.305 54.572 54.840 0.062 0.000 0.824 97 L CB 0.400 42.489 42.059 0.050 0.000 1.142 97 L HN 0.492 nan 8.230 nan 0.000 0.443 98 V N 2.741 122.667 119.914 0.020 0.000 3.102 98 V HA 0.707 4.827 4.120 -0.000 0.000 0.312 98 V C -0.947 175.106 176.094 -0.068 0.000 1.135 98 V CA -1.011 61.255 62.300 -0.056 0.000 1.022 98 V CB 2.014 33.741 31.823 -0.160 0.000 1.056 98 V HN 0.850 nan 8.190 nan 0.000 0.436 99 K N 2.742 123.082 120.400 -0.101 0.000 2.345 99 K HA 0.501 4.821 4.320 -0.000 0.000 0.255 99 K C -0.597 175.940 176.600 -0.104 0.000 0.934 99 K CA -0.756 55.489 56.287 -0.069 0.000 0.801 99 K CB 2.214 34.688 32.500 -0.042 0.000 1.137 99 K HN 1.003 nan 8.250 nan 0.000 0.424 100 R N 2.974 123.440 120.500 -0.057 0.000 2.491 100 R HA 0.099 4.439 4.340 -0.000 0.000 0.283 100 R C 0.466 176.746 176.300 -0.032 0.000 1.072 100 R CA 0.250 56.322 56.100 -0.046 0.000 1.048 100 R CB 0.520 30.846 30.300 0.042 0.000 0.983 100 R HN 0.564 nan 8.270 nan 0.000 0.450 101 V N 0.422 120.313 119.914 -0.038 0.000 3.411 101 V HA 0.501 4.621 4.120 -0.000 0.000 0.287 101 V C 0.434 176.522 176.094 -0.009 0.000 1.543 101 V CA 0.495 62.779 62.300 -0.026 0.000 1.028 101 V CB 0.364 32.164 31.823 -0.039 0.000 0.840 101 V HN 0.911 nan 8.190 nan 0.000 0.435 102 G N -1.230 107.571 108.800 0.002 0.000 2.335 102 G HA2 0.595 4.554 3.960 -0.000 0.000 0.291 102 G HA3 0.595 4.554 3.960 -0.000 0.000 0.291 102 G C 0.064 174.985 174.900 0.036 0.000 1.261 102 G CA 0.136 45.247 45.100 0.017 0.000 0.871 102 G HN 1.722 nan 8.290 nan 0.000 0.491 103 G N -1.019 107.804 108.800 0.038 0.000 2.855 103 G HA2 0.295 4.255 3.960 -0.000 0.000 0.352 103 G HA3 0.295 4.255 3.960 -0.000 0.000 0.352 103 G C -1.193 173.747 174.900 0.066 0.000 1.415 103 G CA 0.305 45.435 45.100 0.051 0.000 0.871 103 G HN 1.048 nan 8.290 nan 0.000 0.543 104 D N -0.664 119.778 120.400 0.071 0.000 2.738 104 D HA 0.456 5.096 4.640 -0.000 0.000 0.237 104 D C 0.000 176.355 176.300 0.091 0.000 1.123 104 D CA -0.647 53.401 54.000 0.080 0.000 0.856 104 D CB 2.039 42.874 40.800 0.060 0.000 1.552 104 D HN 0.511 nan 8.370 nan 0.000 0.480 105 L N 2.213 123.506 121.223 0.116 0.000 2.615 105 L HA 0.012 4.352 4.340 -0.000 0.000 0.271 105 L C 0.969 177.882 176.870 0.072 0.000 1.183 105 L CA 1.028 55.936 54.840 0.113 0.000 0.933 105 L CB -0.077 42.083 42.059 0.169 0.000 1.199 105 L HN 0.366 nan 8.230 nan 0.000 0.487 106 K N 3.011 123.437 120.400 0.044 0.000 2.412 106 K HA 0.334 4.654 4.320 -0.000 0.000 0.202 106 K C -0.114 176.491 176.600 0.008 0.000 1.102 106 K CA -0.202 56.101 56.287 0.027 0.000 1.027 106 K CB 0.573 33.086 32.500 0.022 0.000 0.931 106 K HN 0.591 nan 8.250 nan 0.000 0.557 107 N N -0.376 118.318 118.700 -0.011 0.000 3.046 107 N HA 0.313 5.053 4.740 -0.000 0.000 0.243 107 N C -1.005 174.460 175.510 -0.074 0.000 1.452 107 N CA 0.209 53.239 53.050 -0.034 0.000 0.882 107 N CB 2.283 40.739 38.487 -0.051 0.000 1.425 107 N HN 0.160 nan 8.380 nan 0.000 0.517 108 G N 0.653 109.413 108.800 -0.067 0.000 2.619 108 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.686 108 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.686 108 G C -1.313 173.527 174.900 -0.100 0.000 1.256 108 G CA -0.629 44.405 45.100 -0.110 0.000 0.826 108 G HN 0.714 nan 8.290 nan 0.000 0.619 109 E N -0.869 119.249 120.200 -0.136 0.000 2.293 109 E HA 0.559 4.909 4.350 -0.000 0.000 0.270 109 E C -1.060 175.385 176.600 -0.259 0.000 0.879 109 E CA -1.036 55.281 56.400 -0.138 0.000 0.756 109 E CB 1.242 30.862 29.700 -0.134 0.000 1.208 109 E HN 0.557 nan 8.360 nan 0.000 0.428 110 W N 5.780 127.057 121.300 -0.039 0.000 2.422 110 W HA 0.281 4.941 4.660 -0.000 0.000 0.349 110 W C -0.428 176.053 176.519 -0.063 0.000 1.062 110 W CA -0.641 56.689 57.345 -0.024 0.000 1.497 110 W CB 0.520 29.980 29.460 0.001 0.000 1.407 110 W HN 0.279 nan 8.180 nan 0.000 0.393 111 I N 3.566 124.200 120.570 0.106 0.000 2.365 111 I HA 0.021 4.191 4.170 -0.000 0.000 0.291 111 I C 0.530 176.706 176.117 0.099 0.000 1.004 111 I CA -0.641 60.670 61.300 0.017 0.000 1.311 111 I CB 0.733 38.675 38.000 -0.098 0.000 1.401 111 I HN 0.343 nan 8.210 nan 0.000 0.491 112 D N 5.497 125.934 120.400 0.062 0.000 2.383 112 D HA 0.011 4.651 4.640 -0.000 0.000 0.252 112 D C 1.355 177.687 176.300 0.053 0.000 1.166 112 D CA -0.186 53.852 54.000 0.063 0.000 0.879 112 D CB 1.772 42.592 40.800 0.034 0.000 1.164 112 D HN 0.444 nan 8.370 nan 0.000 0.462 113 V N 3.615 123.572 119.914 0.071 0.000 2.794 113 V HA -0.201 3.919 4.120 -0.000 0.000 0.260 113 V C 1.603 177.720 176.094 0.039 0.000 1.103 113 V CA 1.342 63.681 62.300 0.064 0.000 1.125 113 V CB -0.788 31.081 31.823 0.077 0.000 0.702 113 V HN 0.628 nan 8.190 nan 0.000 0.494 114 R N 0.250 120.766 120.500 0.026 0.000 2.507 114 R HA 0.339 4.679 4.340 -0.000 0.000 0.298 114 R C 0.555 176.860 176.300 0.009 0.000 0.999 114 R CA 0.306 56.414 56.100 0.014 0.000 1.082 114 R CB -0.152 30.153 30.300 0.007 0.000 1.246 114 R HN 0.644 nan 8.270 nan 0.000 0.553 115 E N 0.607 120.813 120.200 0.009 0.000 2.641 115 E HA 0.211 4.561 4.350 -0.000 0.000 0.224 115 E C 1.309 177.906 176.600 -0.006 0.000 0.951 115 E CA -0.196 56.204 56.400 0.001 0.000 1.102 115 E CB 0.323 30.021 29.700 -0.002 0.000 1.091 115 E HN 0.144 nan 8.360 nan 0.000 0.507 116 I N 2.065 122.635 120.570 0.000 0.000 2.145 116 I HA -0.319 3.851 4.170 -0.000 0.000 0.244 116 I C 1.679 177.794 176.117 -0.003 0.000 1.075 116 I CA 1.404 62.701 61.300 -0.005 0.000 1.332 116 I CB -0.171 37.837 38.000 0.013 0.000 1.033 116 I HN 0.036 nan 8.210 nan 0.000 0.410 117 D N 0.253 120.654 120.400 0.002 0.000 2.384 117 D HA -0.171 4.469 4.640 -0.000 0.000 0.222 117 D C 2.022 178.323 176.300 0.002 0.000 0.976 117 D CA 0.732 54.734 54.000 0.002 0.000 0.915 117 D CB -0.310 40.490 40.800 0.001 0.000 0.896 117 D HN 0.356 nan 8.370 nan 0.000 0.523 118 R N 0.632 121.132 120.500 -0.001 0.000 2.310 118 R HA 0.096 4.436 4.340 -0.000 0.000 0.202 118 R C 0.529 176.832 176.300 0.006 0.000 0.933 118 R CA 0.121 56.221 56.100 0.001 0.000 1.054 118 R CB -0.000 30.298 30.300 -0.003 0.000 0.985 118 R HN 0.222 nan 8.270 nan 0.000 0.489 119 I N -3.271 117.304 120.570 0.009 0.000 2.969 119 I HA 0.407 4.577 4.170 -0.000 0.000 0.307 119 I C -1.064 175.096 176.117 0.070 0.000 1.149 119 I CA -1.246 60.076 61.300 0.037 0.000 1.008 119 I CB 2.130 40.128 38.000 -0.003 0.000 1.232 119 I HN -0.192 nan 8.210 nan 0.000 0.435 120 E N 3.370 123.641 120.200 0.119 0.000 2.238 120 E HA 0.178 4.527 4.350 -0.000 0.000 0.264 120 E C -0.394 176.290 176.600 0.140 0.000 1.136 120 E CA 0.070 56.532 56.400 0.103 0.000 0.929 120 E CB 0.616 30.365 29.700 0.083 0.000 1.010 120 E HN 0.703 nan 8.360 nan 0.000 0.440 121 T N 0.328 114.932 114.554 0.082 0.000 2.932 121 T HA 0.388 4.738 4.350 -0.000 0.000 0.289 121 T C -0.242 174.502 174.700 0.074 0.000 1.039 121 T CA -0.898 61.256 62.100 0.090 0.000 1.024 121 T CB 0.936 69.831 68.868 0.044 0.000 1.090 121 T HN 0.219 nan 8.240 nan 0.000 0.496 122 F N 3.015 122.917 119.950 -0.079 0.000 2.506 122 F HA 0.416 4.943 4.527 -0.000 0.000 0.351 122 F C -2.131 173.627 175.800 -0.070 0.000 1.136 122 F CA -1.719 56.224 58.000 -0.094 0.000 1.298 122 F CB 0.207 39.142 39.000 -0.108 0.000 1.145 122 F HN 0.424 nan 8.300 nan 0.000 0.593 123 P HA -0.062 nan 4.420 nan 0.000 0.266 123 P C -0.247 176.977 177.300 -0.127 0.000 1.186 123 P CA 0.763 63.647 63.100 -0.361 0.000 0.767 123 P CB 0.308 31.699 31.700 -0.514 0.000 0.820 124 N N -0.675 117.997 118.700 -0.047 0.000 2.857 124 N HA -0.186 4.554 4.740 -0.000 0.000 0.242 124 N C 1.038 176.634 175.510 0.144 0.000 0.983 124 N CA 0.811 53.887 53.050 0.043 0.000 0.934 124 N CB -1.626 36.887 38.487 0.044 0.000 1.115 124 N HN 0.154 nan 8.380 nan 0.000 0.593 125 V N 1.180 121.172 119.914 0.130 0.000 2.332 125 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 125 V C 2.701 178.901 176.094 0.178 0.000 1.055 125 V CA 2.099 64.481 62.300 0.135 0.000 1.038 125 V CB -0.315 31.446 31.823 -0.103 0.000 0.651 125 V HN 0.344 nan 8.190 nan 0.000 0.450 126 R N 0.715 121.269 120.500 0.089 0.000 2.094 126 R HA -0.191 4.149 4.340 -0.000 0.000 0.239 126 R C 2.293 178.643 176.300 0.083 0.000 1.137 126 R CA 2.029 58.170 56.100 0.069 0.000 0.943 126 R CB -0.531 29.788 30.300 0.032 0.000 0.850 126 R HN 0.510 nan 8.270 nan 0.000 0.433 127 K N -0.391 120.054 120.400 0.076 0.000 2.057 127 K HA -0.055 4.265 4.320 -0.000 0.000 0.206 127 K C 2.102 178.749 176.600 0.078 0.000 1.050 127 K CA 1.363 57.687 56.287 0.061 0.000 0.935 127 K CB -0.126 32.399 32.500 0.040 0.000 0.715 127 K HN -0.005 nan 8.250 nan 0.000 0.439 128 V N 1.137 121.130 119.914 0.132 0.000 2.343 128 V HA -0.214 3.906 4.120 -0.000 0.000 0.247 128 V C 2.248 178.395 176.094 0.089 0.000 1.051 128 V CA 1.474 63.834 62.300 0.100 0.000 1.036 128 V CB -0.272 31.630 31.823 0.132 0.000 0.654 128 V HN 0.082 nan 8.190 nan 0.000 0.451 129 V N -0.086 119.937 119.914 0.181 0.000 2.490 129 V HA -0.249 3.871 4.120 -0.000 0.000 0.250 129 V C 2.663 178.810 176.094 0.089 0.000 1.061 129 V CA 2.224 64.616 62.300 0.154 0.000 1.064 129 V CB -0.696 31.241 31.823 0.190 0.000 0.670 129 V HN 0.665 nan 8.190 nan 0.000 0.461 130 S N -0.213 115.530 115.700 0.072 0.000 2.343 130 S HA -0.204 4.266 4.470 -0.000 0.000 0.219 130 S C 2.077 176.697 174.600 0.034 0.000 1.033 130 S CA 1.889 60.115 58.200 0.042 0.000 1.014 130 S CB -0.408 62.810 63.200 0.031 0.000 0.915 130 S HN 0.490 nan 8.310 nan 0.000 0.435 131 L N 1.089 122.329 121.223 0.029 0.000 2.013 131 L HA -0.167 4.173 4.340 -0.000 0.000 0.212 131 L C 2.880 179.763 176.870 0.021 0.000 1.073 131 L CA 1.691 56.541 54.840 0.016 0.000 0.753 131 L CB -0.833 41.227 42.059 0.001 0.000 0.890 131 L HN 0.547 nan 8.230 nan 0.000 0.432 132 A N -0.349 122.484 122.820 0.022 0.000 1.908 132 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 132 A C 2.147 179.763 177.584 0.053 0.000 1.181 132 A CA 1.703 53.756 52.037 0.027 0.000 0.627 132 A CB -0.690 18.327 19.000 0.028 0.000 0.818 132 A HN 0.466 nan 8.150 nan 0.000 0.445 133 L N 0.202 121.461 121.223 0.060 0.000 1.988 133 L HA -0.193 4.146 4.340 -0.000 0.000 0.207 133 L C 3.082 180.012 176.870 0.100 0.000 1.071 133 L CA 1.721 56.605 54.840 0.073 0.000 0.744 133 L CB -0.576 41.514 42.059 0.051 0.000 0.893 133 L HN 0.574 nan 8.230 nan 0.000 0.433 134 S N -1.420 114.325 115.700 0.075 0.000 2.402 134 S HA -0.204 4.266 4.470 -0.000 0.000 0.233 134 S C 1.864 176.562 174.600 0.163 0.000 1.030 134 S CA 1.765 60.039 58.200 0.124 0.000 1.003 134 S CB -1.004 62.235 63.200 0.065 0.000 0.813 134 S HN 0.419 nan 8.310 nan 0.000 0.477 135 T N 3.219 117.828 114.554 0.090 0.000 2.701 135 T HA 0.101 4.451 4.350 -0.000 0.000 0.263 135 T C 1.775 176.511 174.700 0.059 0.000 1.040 135 T CA 1.363 63.498 62.100 0.058 0.000 1.147 135 T CB -0.581 68.305 68.868 0.030 0.000 0.865 135 T HN 0.287 nan 8.240 nan 0.000 0.426 136 L N -0.148 121.120 121.223 0.074 0.000 2.131 136 L HA -0.092 4.247 4.340 -0.000 0.000 0.210 136 L C 2.442 179.354 176.870 0.070 0.000 1.092 136 L CA 1.393 56.271 54.840 0.063 0.000 0.759 136 L CB -0.578 41.524 42.059 0.072 0.000 0.903 136 L HN 0.302 nan 8.230 nan 0.000 0.435 137 Y N 0.865 121.168 120.300 0.004 0.000 2.114 137 Y HA -0.278 4.272 4.550 -0.000 0.000 0.284 137 Y C 2.879 178.777 175.900 -0.004 0.000 1.143 137 Y CA 1.649 59.749 58.100 0.001 0.000 1.135 137 Y CB -0.365 38.096 38.460 0.002 0.000 0.980 137 Y HN -0.039 nan 8.280 nan 0.000 0.499 138 R N 0.454 120.858 120.500 -0.161 0.000 2.083 138 R HA -0.193 4.147 4.340 -0.000 0.000 0.237 138 R C 2.302 178.490 176.300 -0.187 0.000 1.137 138 R CA 2.187 58.156 56.100 -0.218 0.000 0.951 138 R CB -0.658 29.624 30.300 -0.029 0.000 0.851 138 R HN 0.524 nan 8.270 nan 0.000 0.434 139 L N -0.451 120.711 121.223 -0.101 0.000 2.042 139 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 139 L C 2.608 179.417 176.870 -0.100 0.000 1.076 139 L CA 1.564 56.358 54.840 -0.077 0.000 0.749 139 L CB -0.859 41.179 42.059 -0.034 0.000 0.893 139 L HN 0.461 nan 8.230 nan 0.000 0.432 140 G N -0.356 108.368 108.800 -0.126 0.000 2.418 140 G HA2 -0.253 3.706 3.960 -0.000 0.000 0.217 140 G HA3 -0.253 3.706 3.960 -0.000 0.000 0.217 140 G C 1.758 176.557 174.900 -0.169 0.000 1.158 140 G CA 0.427 45.453 45.100 -0.124 0.000 0.771 140 G HN 0.099 nan 8.290 nan 0.000 0.545 141 K N 0.836 121.064 120.400 -0.286 0.000 2.001 141 K HA 0.065 4.385 4.320 -0.000 0.000 0.208 141 K C 2.517 179.025 176.600 -0.154 0.000 1.048 141 K CA 0.886 57.015 56.287 -0.262 0.000 0.932 141 K CB -0.668 31.591 32.500 -0.402 0.000 0.715 141 K HN 0.362 nan 8.250 nan 0.000 0.437 142 I N 1.789 122.275 120.570 -0.140 0.000 2.335 142 I HA -0.296 3.874 4.170 -0.000 0.000 0.251 142 I C 2.298 178.375 176.117 -0.067 0.000 1.129 142 I CA 1.470 62.716 61.300 -0.089 0.000 1.402 142 I CB -0.329 37.623 38.000 -0.079 0.000 1.069 142 I HN 0.250 nan 8.210 nan 0.000 0.424 143 S N 0.753 116.411 115.700 -0.069 0.000 2.368 143 S HA -0.185 4.285 4.470 -0.000 0.000 0.224 143 S C 1.952 176.526 174.600 -0.043 0.000 1.029 143 S CA 0.773 58.944 58.200 -0.048 0.000 0.988 143 S CB -0.365 62.807 63.200 -0.045 0.000 0.838 143 S HN 0.395 nan 8.310 nan 0.000 0.462 144 K N 0.964 121.332 120.400 -0.052 0.000 2.097 144 K HA 0.083 4.403 4.320 -0.000 0.000 0.206 144 K C 2.180 178.759 176.600 -0.034 0.000 1.049 144 K CA 1.222 57.485 56.287 -0.040 0.000 0.933 144 K CB -0.484 31.990 32.500 -0.044 0.000 0.717 144 K HN 0.342 nan 8.250 nan 0.000 0.442 145 L N 0.520 121.719 121.223 -0.040 0.000 2.012 145 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 145 L C 2.559 179.414 176.870 -0.024 0.000 1.073 145 L CA 1.295 56.116 54.840 -0.031 0.000 0.748 145 L CB -0.568 41.469 42.059 -0.036 0.000 0.891 145 L HN 0.236 nan 8.230 nan 0.000 0.431 146 A N -0.191 122.613 122.820 -0.026 0.000 1.883 146 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 146 A C 2.483 180.058 177.584 -0.015 0.000 1.186 146 A CA 1.996 54.022 52.037 -0.019 0.000 0.624 146 A CB -0.814 18.175 19.000 -0.019 0.000 0.822 146 A HN 0.484 nan 8.150 nan 0.000 0.444 147 A N -0.077 122.732 122.820 -0.017 0.000 1.851 147 A HA 0.084 4.404 4.320 -0.000 0.000 0.216 147 A C 2.508 180.085 177.584 -0.011 0.000 1.195 147 A CA 2.481 54.510 52.037 -0.013 0.000 0.622 147 A CB -1.259 17.732 19.000 -0.015 0.000 0.831 147 A HN 1.299 nan 8.150 nan 0.000 0.444 148 A N -1.511 121.301 122.820 -0.013 0.000 2.186 148 A HA 0.085 4.405 4.320 -0.000 0.000 0.219 148 A C 2.005 179.584 177.584 -0.009 0.000 1.159 148 A CA 1.603 53.633 52.037 -0.011 0.000 0.680 148 A CB -0.385 18.608 19.000 -0.012 0.000 0.787 148 A HN 0.490 nan 8.150 nan 0.000 0.467 149 L N -2.083 119.135 121.223 -0.009 0.000 2.515 149 L HA 0.262 4.602 4.340 -0.000 0.000 0.202 149 L C 1.773 178.640 176.870 -0.005 0.000 1.056 149 L CA 0.584 55.420 54.840 -0.007 0.000 0.847 149 L CB -0.284 41.771 42.059 -0.007 0.000 1.131 149 L HN 0.429 nan 8.230 nan 0.000 0.484 150 E N 0.000 120.197 120.200 -0.005 0.000 2.725 150 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 150 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 150 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 150 E HN 0.000 nan 8.360 nan 0.000 0.440