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 2wub_1_A DATA FIRST_RESID 16 DATA SEQUENCE IIGGSSSLPG SHPWLAAIYI GXXDSFcAGS LVHTcWVVSA AHcFPRDSVS DATA SEQUENCE VVLGQHFFNR TTDVTQTFGI EKYIPYTLYS VFNSDHDLVL IRLKKcATRS DATA SEQUENCE QFVQPICLPE PGSTFPAGHK cQIAGWGHLD ENVSGYSSSL REALVPLVAD DATA SEQUENCE HKcSEVYGAD ISPNMLcAYF DCXXAcQGDS GGPLAcEKNG VAYLYGIISW DATA SEQUENCE GXXXcGXXKP GVYTRVANYV DWINDRIRP 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.131 176.117 0.023 0.000 1.063 16 I CA 0.000 61.306 61.300 0.010 0.000 1.566 16 I CB 0.000 37.999 38.000 -0.001 0.000 1.214 17 I N 3.646 124.234 120.570 0.030 0.000 2.281 17 I HA 0.561 4.629 4.170 -0.170 0.000 0.293 17 I C 1.002 177.141 176.117 0.037 0.000 1.085 17 I CA 0.352 61.672 61.300 0.032 0.000 1.257 17 I CB 0.332 38.351 38.000 0.033 0.000 1.430 17 I HN 0.913 nan 8.210 nan 0.000 0.489 18 G N 4.256 113.072 108.800 0.026 0.000 2.475 18 G HA2 0.192 4.050 3.960 -0.170 0.000 0.223 18 G HA3 0.192 4.050 3.960 -0.170 0.000 0.223 18 G C 0.144 175.060 174.900 0.026 0.000 1.201 18 G CA -0.206 44.907 45.100 0.022 0.000 0.962 18 G HN 1.384 nan 8.290 nan 0.000 0.586 19 G N -1.423 107.395 108.800 0.030 0.000 2.955 19 G HA2 0.359 4.217 3.960 -0.170 0.000 0.604 19 G HA3 0.359 4.217 3.960 -0.170 0.000 0.604 19 G C 0.768 175.687 174.900 0.032 0.000 1.572 19 G CA 1.164 46.287 45.100 0.039 0.000 1.016 19 G HN 2.544 nan 8.290 nan 0.000 0.569 20 S N -0.623 115.101 115.700 0.040 0.000 2.549 20 S HA 0.748 5.116 4.470 -0.170 0.000 0.260 20 S C 0.962 175.588 174.600 0.044 0.000 1.217 20 S CA 0.642 58.867 58.200 0.041 0.000 1.001 20 S CB 1.280 64.509 63.200 0.047 0.000 1.059 20 S HN 2.124 nan 8.310 nan 0.000 0.537 21 S N -0.656 115.077 115.700 0.056 0.000 2.654 21 S HA 0.588 4.956 4.470 -0.170 0.000 0.283 21 S C -0.305 174.351 174.600 0.093 0.000 1.180 21 S CA -0.600 57.641 58.200 0.069 0.000 1.021 21 S CB 1.010 64.262 63.200 0.086 0.000 1.018 21 S HN 0.823 nan 8.310 nan 0.000 0.532 22 S N 1.951 117.721 115.700 0.117 0.000 2.578 22 S HA 0.734 5.102 4.470 -0.170 0.000 0.301 22 S C -1.005 173.768 174.600 0.288 0.000 1.091 22 S CA -0.807 57.501 58.200 0.180 0.000 1.032 22 S CB 0.387 63.693 63.200 0.177 0.000 1.064 22 S HN 0.655 nan 8.310 nan 0.000 0.508 23 L N 3.004 124.339 121.223 0.188 0.000 2.330 23 L HA 0.542 4.780 4.340 -0.170 0.000 0.271 23 L C -2.362 174.510 176.870 0.004 0.000 1.013 23 L CA -2.694 52.192 54.840 0.077 0.000 0.816 23 L CB 1.745 43.806 42.059 0.003 0.000 1.287 23 L HN 0.469 nan 8.230 nan 0.000 0.435 24 P HA 0.082 nan 4.420 nan 0.000 0.264 24 P C 0.647 178.028 177.300 0.135 0.000 1.193 24 P CA 0.767 63.822 63.100 -0.076 0.000 0.763 24 P CB 0.737 32.291 31.700 -0.244 0.000 0.810 25 G N 2.280 111.164 108.800 0.140 0.000 2.195 25 G HA2 -0.303 3.555 3.960 -0.170 0.000 0.246 25 G HA3 -0.303 3.555 3.960 -0.170 0.000 0.246 25 G C 1.476 176.183 174.900 -0.322 0.000 0.984 25 G CA 0.444 45.475 45.100 -0.116 0.000 0.633 25 G HN 0.450 nan 8.290 nan 0.000 0.525 26 S N 0.149 115.644 115.700 -0.342 0.000 2.419 26 S HA 0.044 4.412 4.470 -0.170 0.000 0.233 26 S C 0.844 174.734 174.600 -1.183 0.000 1.016 26 S CA 1.268 59.064 58.200 -0.673 0.000 0.974 26 S CB -0.187 62.607 63.200 -0.677 0.000 0.786 26 S HN 0.756 nan 8.310 nan 0.000 0.492 27 H N -0.735 118.068 119.070 -0.445 0.000 2.600 27 H HA 0.192 4.647 4.556 -0.169 0.000 0.224 27 H C -2.375 172.427 175.328 -0.876 0.000 1.413 27 H CA -1.313 54.217 56.048 -0.863 0.000 1.401 27 H CB 0.458 30.018 29.762 -0.336 0.000 1.772 27 H HN 0.225 nan 8.280 nan 0.000 0.528 28 P HA -0.141 nan 4.420 nan 0.000 0.222 28 P C 1.065 178.261 177.300 -0.173 0.000 1.147 28 P CA 1.007 63.878 63.100 -0.381 0.000 0.790 28 P CB -0.077 31.435 31.700 -0.314 0.000 0.780 29 W N -0.769 120.607 121.300 0.127 0.000 2.770 29 W HA 0.291 4.847 4.660 -0.174 0.000 0.256 29 W C 0.583 177.185 176.519 0.139 0.000 1.291 29 W CA -0.649 56.764 57.345 0.114 0.000 1.396 29 W CB -1.690 27.822 29.460 0.088 0.000 1.114 29 W HN -0.228 nan 8.180 nan 0.000 0.637 30 L N 2.478 123.829 121.223 0.214 0.000 2.455 30 L HA 0.489 4.727 4.340 -0.170 0.000 0.272 30 L C 0.025 177.064 176.870 0.282 0.000 1.174 30 L CA -0.903 54.105 54.840 0.279 0.000 0.869 30 L CB 0.344 42.512 42.059 0.181 0.000 1.130 30 L HN 0.131 nan 8.230 nan 0.000 0.474 31 A N 4.864 127.849 122.820 0.276 0.000 2.355 31 A HA 0.853 5.071 4.320 -0.170 0.000 0.317 31 A C -0.582 177.136 177.584 0.222 0.000 1.094 31 A CA -0.225 51.952 52.037 0.232 0.000 0.764 31 A CB 1.153 20.248 19.000 0.159 0.000 1.230 31 A HN 1.081 nan 8.150 nan 0.000 0.448 32 A N 2.859 125.784 122.820 0.175 0.000 2.252 32 A HA 0.634 4.852 4.320 -0.170 0.000 0.309 32 A C -0.359 177.093 177.584 -0.219 0.000 1.285 32 A CA -0.243 51.820 52.037 0.044 0.000 0.900 32 A CB -0.321 18.586 19.000 -0.155 0.000 1.157 32 A HN 0.713 nan 8.150 nan 0.000 0.536 33 I N 3.165 123.394 120.570 -0.569 0.000 2.307 33 I HA 0.176 4.244 4.170 -0.170 0.000 0.289 33 I C -1.096 174.637 176.117 -0.640 0.000 1.021 33 I CA -0.360 60.658 61.300 -0.470 0.000 1.224 33 I CB 0.642 38.439 38.000 -0.338 0.000 1.376 33 I HN 0.583 nan 8.210 nan 0.000 0.470 34 Y N 6.912 127.189 120.300 -0.039 0.000 2.595 34 Y HA 0.374 4.823 4.550 -0.167 0.000 0.347 34 Y C 0.416 176.290 175.900 -0.042 0.000 1.025 34 Y CA -0.491 57.622 58.100 0.021 0.000 1.295 34 Y CB 0.223 38.681 38.460 -0.004 0.000 1.147 34 Y HN 0.436 nan 8.280 nan 0.000 0.515 35 I N 3.966 124.522 120.570 -0.023 0.000 2.257 35 I HA 0.390 4.458 4.170 -0.170 0.000 0.290 35 I C 0.948 177.060 176.117 -0.008 0.000 1.137 35 I CA -0.166 61.083 61.300 -0.086 0.000 1.255 35 I CB -0.402 37.407 38.000 -0.318 0.000 1.485 35 I HN 0.811 nan 8.210 nan 0.000 0.534 40 S N -0.536 115.251 115.700 0.143 0.000 2.718 40 S HA 0.795 5.163 4.470 -0.170 0.000 0.292 40 S C -1.249 173.477 174.600 0.209 0.000 1.125 40 S CA -0.331 57.971 58.200 0.170 0.000 1.013 40 S CB 1.387 64.622 63.200 0.058 0.000 1.192 40 S HN 0.093 nan 8.310 nan 0.000 0.535 41 F N 0.131 120.068 119.950 -0.021 0.000 2.628 41 F HA 0.615 5.038 4.527 -0.173 0.000 0.309 41 F C -0.974 174.744 175.800 -0.136 0.000 1.108 41 F CA -0.590 57.318 58.000 -0.153 0.000 0.971 41 F CB 0.841 39.679 39.000 -0.271 0.000 1.279 41 F HN 0.660 nan 8.300 nan 0.000 0.441 42 c N 2.550 120.387 118.600 -1.271 0.000 3.285 42 c HA 0.996 5.464 4.570 -0.170 0.000 0.320 42 c C -0.349 173.140 174.090 -1.000 0.000 1.411 42 c CA -0.307 55.526 56.329 -0.827 0.000 1.429 42 c CB 1.480 43.678 42.510 -0.519 0.000 1.812 42 c HN 1.099 nan 8.230 nan 0.000 0.454 43 A N 0.200 122.776 122.820 -0.408 0.000 2.387 43 A HA 1.022 5.240 4.320 -0.170 0.000 0.303 43 A C -0.248 177.300 177.584 -0.059 0.000 1.145 43 A CA 0.151 52.096 52.037 -0.154 0.000 0.801 43 A CB 1.346 20.391 19.000 0.074 0.000 1.342 43 A HN 1.572 nan 8.150 nan 0.000 0.440 44 G N -1.025 107.802 108.800 0.044 0.000 2.687 44 G HA2 0.594 4.452 3.960 -0.170 0.000 0.291 44 G HA3 0.594 4.452 3.960 -0.170 0.000 0.291 44 G C -1.268 173.719 174.900 0.145 0.000 1.420 44 G CA -0.293 44.852 45.100 0.075 0.000 0.796 44 G HN 1.115 nan 8.290 nan 0.000 0.485 45 S N -0.389 115.401 115.700 0.151 0.000 2.647 45 S HA 0.444 4.813 4.470 -0.170 0.000 0.300 45 S C -0.769 173.946 174.600 0.192 0.000 1.129 45 S CA -0.494 57.831 58.200 0.208 0.000 1.029 45 S CB 1.742 65.038 63.200 0.160 0.000 1.007 45 S HN 0.699 nan 8.310 nan 0.000 0.484 46 L N 4.427 125.789 121.223 0.232 0.000 2.462 46 L HA 0.254 4.492 4.340 -0.170 0.000 0.272 46 L C 0.808 177.792 176.870 0.189 0.000 1.166 46 L CA 0.543 55.500 54.840 0.195 0.000 0.880 46 L CB 0.753 42.923 42.059 0.185 0.000 1.142 46 L HN 0.673 nan 8.230 nan 0.000 0.473 47 V N 1.538 121.568 119.914 0.193 0.000 3.432 47 V HA 0.417 4.436 4.120 -0.170 0.000 0.298 47 V C 0.162 176.396 176.094 0.234 0.000 1.464 47 V CA -0.055 62.345 62.300 0.167 0.000 1.046 47 V CB -0.533 31.366 31.823 0.125 0.000 0.887 47 V HN 0.895 nan 8.190 nan 0.000 0.441 48 H N -0.628 118.530 119.070 0.147 0.000 3.037 48 H HA 0.217 4.671 4.556 -0.171 0.000 0.336 48 H C 0.715 176.106 175.328 0.105 0.000 1.323 48 H CA 0.514 56.655 56.048 0.156 0.000 1.159 48 H CB 2.149 32.082 29.762 0.286 0.000 1.882 48 H HN -0.028 nan 8.280 nan 0.000 0.535 49 T N 0.583 114.918 114.554 -0.365 0.000 2.869 49 T HA -0.090 4.158 4.350 -0.170 0.000 0.270 49 T C 1.063 175.730 174.700 -0.055 0.000 1.082 49 T CA 1.999 63.989 62.100 -0.183 0.000 1.123 49 T CB -0.456 68.267 68.868 -0.242 0.000 0.856 49 T HN 0.478 nan 8.240 nan 0.000 0.499 50 c N 0.106 118.866 118.600 0.267 0.000 3.240 50 c HA 0.519 4.987 4.570 -0.170 0.000 0.271 50 c C -0.575 173.266 174.090 -0.415 0.000 1.534 50 c CA -1.465 54.793 56.329 -0.117 0.000 1.796 50 c CB -1.054 41.349 42.510 -0.178 0.000 2.892 50 c HN 0.623 nan 8.230 nan 0.000 0.566 51 W N -0.183 121.163 121.300 0.077 0.000 2.936 51 W HA 0.673 5.230 4.660 -0.171 0.000 0.338 51 W C -0.822 175.702 176.519 0.007 0.000 1.121 51 W CA -0.606 56.737 57.345 -0.003 0.000 1.209 51 W CB 1.280 30.714 29.460 -0.044 0.000 1.420 51 W HN -0.315 nan 8.180 nan 0.000 0.516 52 V N 2.985 123.062 119.914 0.273 0.000 2.686 52 V HA 0.458 4.476 4.120 -0.170 0.000 0.306 52 V C -0.791 175.405 176.094 0.170 0.000 1.065 52 V CA -1.103 61.302 62.300 0.175 0.000 0.894 52 V CB 1.740 33.620 31.823 0.095 0.000 1.004 52 V HN 0.276 nan 8.190 nan 0.000 0.424 53 V N 3.547 123.542 119.914 0.135 0.000 2.394 53 V HA 0.738 4.756 4.120 -0.170 0.000 0.282 53 V C 0.246 176.379 176.094 0.066 0.000 1.031 53 V CA 0.305 62.663 62.300 0.096 0.000 0.881 53 V CB 1.525 33.397 31.823 0.081 0.000 0.982 53 V HN 1.003 nan 8.190 nan 0.000 0.451 54 S N 3.723 119.446 115.700 0.038 0.000 2.840 54 S HA 0.874 5.242 4.470 -0.170 0.000 0.307 54 S C -0.536 174.038 174.600 -0.043 0.000 1.180 54 S CA 0.020 58.229 58.200 0.015 0.000 0.846 54 S CB 1.776 65.017 63.200 0.068 0.000 1.233 54 S HN 1.066 nan 8.310 nan 0.000 0.548 55 A N 0.694 123.447 122.820 -0.112 0.000 2.331 55 A HA 0.720 4.938 4.320 -0.170 0.000 0.283 55 A C 1.168 178.599 177.584 -0.254 0.000 1.142 55 A CA 0.143 52.036 52.037 -0.240 0.000 0.812 55 A CB 0.311 19.049 19.000 -0.436 0.000 1.074 55 A HN 1.356 nan 8.150 nan 0.000 0.497 56 A N 1.405 124.033 122.820 -0.319 0.000 1.972 56 A HA -0.141 4.077 4.320 -0.170 0.000 0.219 56 A C 1.745 179.159 177.584 -0.283 0.000 1.169 56 A CA 1.683 53.458 52.037 -0.436 0.000 0.635 56 A CB -0.987 17.314 19.000 -1.165 0.000 0.810 56 A HN 1.074 nan 8.150 nan 0.000 0.446 57 H N -2.127 116.894 119.070 -0.082 0.000 2.545 57 H HA -0.064 4.389 4.556 -0.173 0.000 0.282 57 H C 1.697 177.045 175.328 0.033 0.000 1.020 57 H CA 1.242 57.354 56.048 0.106 0.000 1.243 57 H CB -0.679 29.200 29.762 0.194 0.000 1.377 57 H HN 0.419 nan 8.280 nan 0.000 0.581 58 c N 0.607 119.012 118.600 -0.326 0.000 2.456 58 c HA 0.125 4.593 4.570 -0.170 0.000 0.279 58 c C 0.613 174.304 174.090 -0.666 0.000 1.427 58 c CA 0.103 56.161 56.329 -0.452 0.000 1.778 58 c CB -1.288 40.824 42.510 -0.662 0.000 1.842 58 c HN 0.313 nan 8.230 nan 0.000 0.531 59 F N 0.123 119.997 119.950 -0.127 0.000 2.538 59 F HA 0.489 4.913 4.527 -0.172 0.000 0.325 59 F C -2.069 173.772 175.800 0.069 0.000 1.066 59 F CA -2.410 55.515 58.000 -0.124 0.000 0.946 59 F CB -0.298 38.550 39.000 -0.252 0.000 1.199 59 F HN -0.232 nan 8.300 nan 0.000 0.473 60 P HA 0.270 nan 4.420 nan 0.000 0.271 60 P C 0.467 177.864 177.300 0.162 0.000 1.220 60 P CA -0.279 62.910 63.100 0.148 0.000 0.768 60 P CB 0.785 32.542 31.700 0.096 0.000 0.848 61 R N 1.463 122.089 120.500 0.211 0.000 2.170 61 R HA -0.175 4.063 4.340 -0.170 0.000 0.242 61 R C 0.715 177.086 176.300 0.119 0.000 1.145 61 R CA 1.707 57.928 56.100 0.201 0.000 0.984 61 R CB -0.278 30.132 30.300 0.183 0.000 0.869 61 R HN 0.599 nan 8.270 nan 0.000 0.455 62 D N -0.799 119.655 120.400 0.091 0.000 2.310 62 D HA -0.104 4.434 4.640 -0.170 0.000 0.212 62 D C 1.462 177.795 176.300 0.056 0.000 0.965 62 D CA 1.319 55.356 54.000 0.062 0.000 0.879 62 D CB 0.092 40.921 40.800 0.049 0.000 0.921 62 D HN 0.222 nan 8.370 nan 0.000 0.510 63 S N -0.566 115.173 115.700 0.064 0.000 2.556 63 S HA 0.148 4.516 4.470 -0.170 0.000 0.216 63 S C 0.458 175.094 174.600 0.060 0.000 0.970 63 S CA -0.518 57.714 58.200 0.053 0.000 0.912 63 S CB 0.195 63.423 63.200 0.048 0.000 0.790 63 S HN -0.062 nan 8.310 nan 0.000 0.504 64 V N 2.307 122.266 119.914 0.075 0.000 2.350 64 V HA 0.595 4.613 4.120 -0.170 0.000 0.276 64 V C -0.014 176.143 176.094 0.105 0.000 1.028 64 V CA -0.442 61.911 62.300 0.088 0.000 0.860 64 V CB 1.019 32.910 31.823 0.114 0.000 0.990 64 V HN 0.399 nan 8.190 nan 0.000 0.453 65 S N 4.466 120.246 115.700 0.134 0.000 2.473 65 S HA 0.734 5.102 4.470 -0.170 0.000 0.307 65 S C -0.821 173.902 174.600 0.204 0.000 1.094 65 S CA -0.480 57.814 58.200 0.157 0.000 1.070 65 S CB 1.576 64.856 63.200 0.133 0.000 1.019 65 S HN 0.450 nan 8.310 nan 0.000 0.480 66 V N 5.759 125.792 119.914 0.198 0.000 2.378 66 V HA 0.472 4.490 4.120 -0.170 0.000 0.288 66 V C -0.554 175.699 176.094 0.266 0.000 1.016 66 V CA -0.654 61.765 62.300 0.198 0.000 0.840 66 V CB 1.513 33.429 31.823 0.154 0.000 0.994 66 V HN 0.748 nan 8.190 nan 0.000 0.431 67 V N 6.662 126.716 119.914 0.233 0.000 2.398 67 V HA 0.509 4.527 4.120 -0.170 0.000 0.286 67 V C -0.048 176.171 176.094 0.209 0.000 1.026 67 V CA -0.508 61.917 62.300 0.208 0.000 0.868 67 V CB 1.523 33.439 31.823 0.154 0.000 0.982 67 V HN 0.624 nan 8.190 nan 0.000 0.443 68 L N 3.315 124.688 121.223 0.250 0.000 2.344 68 L HA 0.735 4.973 4.340 -0.170 0.000 0.272 68 L C 1.219 178.201 176.870 0.187 0.000 1.035 68 L CA -0.237 54.744 54.840 0.235 0.000 0.807 68 L CB 1.467 43.690 42.059 0.274 0.000 1.237 68 L HN 0.910 nan 8.230 nan 0.000 0.442 69 G N 1.320 110.233 108.800 0.189 0.000 2.246 69 G HA2 -0.280 3.578 3.960 -0.170 0.000 0.273 69 G HA3 -0.280 3.578 3.960 -0.170 0.000 0.273 69 G C -0.149 174.819 174.900 0.114 0.000 1.055 69 G CA 0.231 45.432 45.100 0.168 0.000 0.851 69 G HN 0.653 nan 8.290 nan 0.000 0.500 70 Q N -1.379 118.530 119.800 0.182 0.000 2.245 70 Q HA 0.658 4.896 4.340 -0.170 0.000 0.256 70 Q C 0.776 176.974 176.000 0.329 0.000 0.942 70 Q CA -0.790 55.100 55.803 0.144 0.000 0.896 70 Q CB 1.064 29.831 28.738 0.048 0.000 1.272 70 Q HN 0.507 nan 8.270 nan 0.000 0.442 71 H N 2.172 121.253 119.070 0.018 0.000 2.521 71 H HA 0.300 4.754 4.556 -0.170 0.000 0.267 71 H C -0.782 174.673 175.328 0.210 0.000 0.963 71 H CA 0.285 56.340 56.048 0.013 0.000 1.175 71 H CB 0.536 30.001 29.762 -0.496 0.000 1.450 71 H HN 0.465 nan 8.280 nan 0.000 0.472 72 F N 0.711 120.830 119.950 0.282 0.000 2.404 72 F HA 0.210 4.634 4.527 -0.170 0.000 0.339 72 F C -0.137 175.649 175.800 -0.022 0.000 1.105 72 F CA -1.396 56.709 58.000 0.175 0.000 1.087 72 F CB 0.202 39.274 39.000 0.119 0.000 1.143 72 F HN -0.012 nan 8.300 nan 0.000 0.491 73 F N 4.450 124.361 119.950 -0.066 0.000 2.602 73 F HA 0.064 4.489 4.527 -0.170 0.000 0.385 73 F C 1.320 176.982 175.800 -0.231 0.000 1.063 73 F CA 0.395 58.122 58.000 -0.454 0.000 1.233 73 F CB 0.079 38.852 39.000 -0.377 0.000 1.067 73 F HN 0.665 nan 8.300 nan 0.000 0.564 74 N N 2.965 121.116 118.700 -0.915 0.000 2.714 74 N HA -0.248 4.390 4.740 -0.170 0.000 0.250 74 N C -1.045 174.276 175.510 -0.314 0.000 1.117 74 N CA 0.600 53.244 53.050 -0.677 0.000 0.719 74 N CB -0.635 37.487 38.487 -0.610 0.000 1.081 74 N HN 0.523 nan 8.380 nan 0.000 0.557 75 R N 0.411 120.804 120.500 -0.179 0.000 2.439 75 R HA 0.329 4.567 4.340 -0.170 0.000 0.310 75 R C -0.114 176.172 176.300 -0.023 0.000 0.955 75 R CA -0.414 55.669 56.100 -0.028 0.000 0.853 75 R CB 1.469 31.876 30.300 0.179 0.000 1.171 75 R HN 0.249 nan 8.270 nan 0.000 0.449 76 T N 0.944 115.467 114.554 -0.051 0.000 2.837 76 T HA 0.469 4.717 4.350 -0.170 0.000 0.285 76 T C 0.514 175.202 174.700 -0.020 0.000 0.984 76 T CA -0.164 61.903 62.100 -0.055 0.000 1.049 76 T CB 0.966 69.778 68.868 -0.093 0.000 0.947 76 T HN 0.698 nan 8.240 nan 0.000 0.472 77 T N 0.935 115.467 114.554 -0.036 0.000 2.735 77 T HA 0.416 4.664 4.350 -0.170 0.000 0.262 77 T C 0.605 175.268 174.700 -0.062 0.000 0.955 77 T CA -0.140 61.936 62.100 -0.041 0.000 1.022 77 T CB 1.005 69.828 68.868 -0.075 0.000 1.455 77 T HN 0.628 nan 8.240 nan 0.000 0.583 78 D N 0.224 120.581 120.400 -0.071 0.000 2.339 78 D HA 0.025 4.563 4.640 -0.170 0.000 0.217 78 D C 1.550 177.812 176.300 -0.064 0.000 1.050 78 D CA 0.490 54.454 54.000 -0.059 0.000 0.856 78 D CB 0.012 40.785 40.800 -0.045 0.000 0.922 78 D HN 0.475 nan 8.370 nan 0.000 0.518 79 V N -2.408 117.444 119.914 -0.104 0.000 3.432 79 V HA 0.216 4.234 4.120 -0.170 0.000 0.298 79 V C 0.741 176.812 176.094 -0.039 0.000 1.464 79 V CA 0.127 62.378 62.300 -0.082 0.000 1.046 79 V CB -0.304 31.378 31.823 -0.235 0.000 0.887 79 V HN 0.150 nan 8.190 nan 0.000 0.441 80 T N 0.060 114.581 114.554 -0.055 0.000 2.897 80 T HA 0.575 4.823 4.350 -0.170 0.000 0.294 80 T C -0.319 174.365 174.700 -0.025 0.000 1.004 80 T CA -0.197 61.891 62.100 -0.020 0.000 1.106 80 T CB 1.350 70.194 68.868 -0.039 0.000 0.949 80 T HN 0.561 nan 8.240 nan 0.000 0.520 81 Q N 1.975 121.788 119.800 0.021 0.000 2.357 81 Q HA 0.359 4.597 4.340 -0.170 0.000 0.266 81 Q C -0.733 175.161 176.000 -0.178 0.000 1.021 81 Q CA -0.596 55.153 55.803 -0.089 0.000 0.784 81 Q CB 1.851 30.689 28.738 0.167 0.000 1.243 81 Q HN 0.685 nan 8.270 nan 0.000 0.465 82 T N 3.151 117.474 114.554 -0.385 0.000 2.799 82 T HA 0.562 4.810 4.350 -0.170 0.000 0.286 82 T C -0.734 173.648 174.700 -0.531 0.000 0.973 82 T CA -0.081 61.863 62.100 -0.260 0.000 1.035 82 T CB 0.273 69.038 68.868 -0.171 0.000 0.932 82 T HN 0.237 nan 8.240 nan 0.000 0.469 83 F N 0.579 120.537 119.950 0.014 0.000 2.588 83 F HA 0.657 5.082 4.527 -0.170 0.000 0.314 83 F C 0.807 176.611 175.800 0.005 0.000 1.069 83 F CA -1.063 56.939 58.000 0.003 0.000 0.931 83 F CB 1.761 40.760 39.000 -0.002 0.000 1.260 83 F HN 0.648 nan 8.300 nan 0.000 0.465 84 G N 1.094 110.013 108.800 0.198 0.000 2.412 84 G HA2 0.613 4.471 3.960 -0.170 0.000 0.318 84 G HA3 0.613 4.471 3.960 -0.170 0.000 0.318 84 G C -0.885 174.072 174.900 0.096 0.000 1.146 84 G CA -0.795 44.372 45.100 0.112 0.000 0.882 84 G HN 0.797 nan 8.290 nan 0.000 0.501 85 I N -1.325 119.286 120.570 0.068 0.000 2.428 85 I HA 0.512 4.580 4.170 -0.170 0.000 0.296 85 I C 0.441 176.560 176.117 0.005 0.000 0.985 85 I CA -0.814 60.502 61.300 0.027 0.000 1.260 85 I CB 2.074 40.106 38.000 0.053 0.000 1.389 85 I HN 0.332 nan 8.210 nan 0.000 0.484 86 E N 3.885 124.047 120.200 -0.062 0.000 2.190 86 E HA 0.034 4.282 4.350 -0.170 0.000 0.191 86 E C -0.342 176.230 176.600 -0.048 0.000 0.978 86 E CA 0.844 57.202 56.400 -0.070 0.000 0.839 86 E CB 0.215 29.831 29.700 -0.139 0.000 0.787 86 E HN 0.806 nan 8.360 nan 0.000 0.473 87 K N -0.896 119.478 120.400 -0.044 0.000 2.818 87 K HA 0.169 4.387 4.320 -0.170 0.000 0.287 87 K C -1.521 175.089 176.600 0.017 0.000 1.061 87 K CA -0.895 55.379 56.287 -0.022 0.000 0.858 87 K CB 0.178 32.632 32.500 -0.078 0.000 1.456 87 K HN -0.101 nan 8.250 nan 0.000 0.364 88 Y N -0.023 120.187 120.300 -0.151 0.000 2.364 88 Y HA 0.725 5.173 4.550 -0.170 0.000 0.340 88 Y C -0.775 175.030 175.900 -0.159 0.000 0.975 88 Y CA -1.428 56.502 58.100 -0.284 0.000 1.089 88 Y CB 1.195 39.239 38.460 -0.693 0.000 1.192 88 Y HN 0.489 nan 8.280 nan 0.000 0.454 89 I N 6.021 126.594 120.570 0.005 0.000 2.405 89 I HA 0.398 4.466 4.170 -0.170 0.000 0.280 89 I C -2.520 173.679 176.117 0.136 0.000 1.027 89 I CA -2.201 59.129 61.300 0.051 0.000 1.161 89 I CB 1.492 39.565 38.000 0.123 0.000 1.300 89 I HN 0.414 nan 8.210 nan 0.000 0.463 90 P HA -0.022 nan 4.420 nan 0.000 0.274 90 P C -0.864 176.475 177.300 0.066 0.000 1.260 90 P CA -0.229 62.886 63.100 0.025 0.000 0.793 90 P CB 0.396 32.105 31.700 0.015 0.000 1.048 91 Y N 0.543 120.673 120.300 -0.283 0.000 2.425 91 Y HA -0.023 4.427 4.550 -0.166 0.000 0.331 91 Y C 1.605 177.318 175.900 -0.312 0.000 1.157 91 Y CA 0.641 58.325 58.100 -0.693 0.000 1.372 91 Y CB -0.333 37.659 38.460 -0.780 0.000 1.253 91 Y HN 0.383 nan 8.280 nan 0.000 0.536 92 T N 5.228 119.223 114.554 -0.930 0.000 2.714 92 T HA -0.251 3.997 4.350 -0.170 0.000 0.268 92 T C 1.570 176.001 174.700 -0.448 0.000 1.036 92 T CA 2.197 63.968 62.100 -0.548 0.000 1.148 92 T CB -0.237 68.334 68.868 -0.496 0.000 0.856 92 T HN 0.686 nan 8.240 nan 0.000 0.462 93 L N -0.829 120.003 121.223 -0.652 0.000 2.640 93 L HA 0.318 4.556 4.340 -0.170 0.000 0.230 93 L C 0.589 177.527 176.870 0.113 0.000 1.123 93 L CA -0.525 54.194 54.840 -0.202 0.000 0.900 93 L CB -0.320 41.635 42.059 -0.173 0.000 1.146 93 L HN 0.228 nan 8.230 nan 0.000 0.484 94 Y N 1.725 122.049 120.300 0.041 0.000 2.712 94 Y HA 0.021 4.467 4.550 -0.172 0.000 0.333 94 Y C 0.567 176.500 175.900 0.054 0.000 1.225 94 Y CA 0.084 58.272 58.100 0.147 0.000 1.499 94 Y CB 0.691 39.205 38.460 0.090 0.000 1.288 94 Y HN -0.036 nan 8.280 nan 0.000 0.575 95 S N 5.898 121.184 115.700 -0.690 0.000 2.605 95 S HA 0.261 4.629 4.470 -0.170 0.000 0.308 95 S C 0.246 174.359 174.600 -0.811 0.000 1.113 95 S CA -0.487 57.370 58.200 -0.571 0.000 1.049 95 S CB 1.260 64.284 63.200 -0.293 0.000 1.001 95 S HN 0.898 nan 8.310 nan 0.000 0.480 96 V N 6.162 125.718 119.914 -0.597 0.000 2.594 96 V HA 0.048 4.066 4.120 -0.170 0.000 0.253 96 V C 0.892 176.927 176.094 -0.100 0.000 1.069 96 V CA 1.648 63.753 62.300 -0.325 0.000 1.082 96 V CB -0.692 31.003 31.823 -0.213 0.000 0.680 96 V HN 0.907 nan 8.190 nan 0.000 0.469 97 F N 0.876 120.748 119.950 -0.131 0.000 2.696 97 F HA 0.350 4.775 4.527 -0.171 0.000 0.296 97 F C 0.587 176.313 175.800 -0.123 0.000 1.181 97 F CA -0.271 57.672 58.000 -0.096 0.000 1.411 97 F CB -0.014 38.946 39.000 -0.067 0.000 1.014 97 F HN 0.334 nan 8.300 nan 0.000 0.512 98 N N -0.673 118.002 118.700 -0.042 0.000 2.864 98 N HA 0.028 4.666 4.740 -0.170 0.000 0.247 98 N C 0.522 175.933 175.510 -0.165 0.000 1.071 98 N CA 0.412 53.405 53.050 -0.094 0.000 1.056 98 N CB 1.146 39.572 38.487 -0.101 0.000 1.661 98 N HN 0.029 nan 8.380 nan 0.000 0.570 99 S N 0.848 116.566 115.700 0.031 0.000 2.429 99 S HA -0.341 4.027 4.470 -0.170 0.000 0.279 99 S C 0.260 174.877 174.600 0.028 0.000 1.375 99 S CA 1.950 60.165 58.200 0.025 0.000 1.469 99 S CB -1.434 61.733 63.200 -0.055 0.000 1.926 99 S HN 0.782 nan 8.310 nan 0.000 0.772 100 D N 0.904 121.294 120.400 -0.015 0.000 2.193 100 D HA 0.507 5.045 4.640 -0.170 0.000 0.244 100 D C 0.423 176.732 176.300 0.015 0.000 1.064 100 D CA -0.184 53.745 54.000 -0.117 0.000 0.845 100 D CB 0.307 40.931 40.800 -0.293 0.000 1.148 100 D HN 0.310 nan 8.370 nan 0.000 0.464 101 H N 1.296 120.431 119.070 0.109 0.000 2.936 101 H HA -0.188 4.266 4.556 -0.170 0.000 0.276 101 H C -0.501 174.829 175.328 0.003 0.000 1.216 101 H CA 0.768 56.821 56.048 0.008 0.000 1.132 101 H CB -1.777 28.114 29.762 0.216 0.000 1.303 101 H HN 0.471 nan 8.280 nan 0.000 0.370 102 D N 0.895 121.378 120.400 0.137 0.000 2.540 102 D HA 0.328 4.866 4.640 -0.170 0.000 0.237 102 D C 0.141 176.337 176.300 -0.173 0.000 1.181 102 D CA 0.018 54.047 54.000 0.048 0.000 1.119 102 D CB -0.457 40.443 40.800 0.168 0.000 1.119 102 D HN 0.341 nan 8.370 nan 0.000 0.498 103 L N 2.796 123.835 121.223 -0.306 0.000 2.526 103 L HA 0.617 4.855 4.340 -0.170 0.000 0.263 103 L C -2.041 174.696 176.870 -0.223 0.000 0.943 103 L CA -0.771 53.885 54.840 -0.307 0.000 0.859 103 L CB 2.037 43.764 42.059 -0.554 0.000 1.313 103 L HN -0.074 nan 8.230 nan 0.000 0.406 104 V N 5.558 125.408 119.914 -0.106 0.000 2.925 104 V HA 0.635 4.653 4.120 -0.170 0.000 0.311 104 V C -1.451 174.669 176.094 0.043 0.000 1.104 104 V CA -0.552 61.724 62.300 -0.040 0.000 0.954 104 V CB 2.327 34.066 31.823 -0.140 0.000 1.022 104 V HN 0.826 nan 8.190 nan 0.000 0.427 105 L N 6.502 127.797 121.223 0.121 0.000 2.294 105 L HA 0.589 4.827 4.340 -0.170 0.000 0.283 105 L C -0.577 176.433 176.870 0.232 0.000 1.015 105 L CA -0.302 54.656 54.840 0.197 0.000 0.831 105 L CB 1.463 43.615 42.059 0.154 0.000 1.217 105 L HN 0.543 nan 8.230 nan 0.000 0.420 106 I N 4.207 124.884 120.570 0.178 0.000 2.331 106 I HA 0.381 4.449 4.170 -0.170 0.000 0.292 106 I C 0.178 176.242 176.117 -0.089 0.000 0.998 106 I CA -0.472 60.847 61.300 0.032 0.000 1.267 106 I CB 1.304 39.281 38.000 -0.039 0.000 1.386 106 I HN 0.525 nan 8.210 nan 0.000 0.476 107 R N 7.270 127.544 120.500 -0.377 0.000 2.229 107 R HA 0.535 4.774 4.340 -0.170 0.000 0.332 107 R C -0.949 175.060 176.300 -0.485 0.000 0.989 107 R CA -0.643 54.909 56.100 -0.914 0.000 0.842 107 R CB 0.858 30.474 30.300 -1.140 0.000 1.119 107 R HN 0.630 nan 8.270 nan 0.000 0.456 108 L N 3.664 124.604 121.223 -0.470 0.000 2.418 108 L HA 0.333 4.571 4.340 -0.170 0.000 0.265 108 L C 0.564 177.303 176.870 -0.218 0.000 1.143 108 L CA -0.442 54.226 54.840 -0.287 0.000 0.809 108 L CB 0.616 42.420 42.059 -0.425 0.000 1.124 108 L HN 0.429 nan 8.230 nan 0.000 0.456 109 K N 1.553 121.923 120.400 -0.050 0.000 2.270 109 K HA 0.196 4.414 4.320 -0.170 0.000 0.276 109 K C -0.396 176.235 176.600 0.051 0.000 1.023 109 K CA -0.438 55.850 56.287 0.003 0.000 0.955 109 K CB 0.738 33.274 32.500 0.060 0.000 0.975 109 K HN 0.395 nan 8.250 nan 0.000 0.471 110 K N 1.521 121.932 120.400 0.017 0.000 2.368 110 K HA 0.058 4.276 4.320 -0.170 0.000 0.282 110 K C -0.252 176.401 176.600 0.088 0.000 1.035 110 K CA -0.356 55.956 56.287 0.042 0.000 0.973 110 K CB 0.618 33.126 32.500 0.013 0.000 0.957 110 K HN 0.679 nan 8.250 nan 0.000 0.474 111 c N 1.370 119.964 118.600 -0.011 0.000 3.319 111 c HA 0.339 4.807 4.570 -0.170 0.000 0.117 111 c C 0.250 174.341 174.090 0.001 0.000 2.658 111 c CA -0.475 55.825 56.329 -0.049 0.000 0.889 111 c CB -0.232 42.079 42.510 -0.332 0.000 1.525 111 c HN 0.845 nan 8.230 nan 0.000 0.649 112 A N 1.931 124.598 122.820 -0.255 0.000 2.462 112 A HA 0.492 4.710 4.320 -0.170 0.000 0.243 112 A C 0.229 177.852 177.584 0.066 0.000 1.076 112 A CA 0.806 52.823 52.037 -0.033 0.000 0.773 112 A CB -0.284 18.638 19.000 -0.130 0.000 1.010 112 A HN 0.821 nan 8.150 nan 0.000 0.493 113 T N 1.039 115.676 114.554 0.138 0.000 2.823 113 T HA 0.584 4.833 4.350 -0.170 0.000 0.279 113 T C 0.020 174.766 174.700 0.076 0.000 0.998 113 T CA -0.852 61.301 62.100 0.088 0.000 0.994 113 T CB 1.014 69.939 68.868 0.095 0.000 0.960 113 T HN 0.669 nan 8.240 nan 0.000 0.448 114 R N 1.550 122.077 120.500 0.045 0.000 2.643 114 R HA 0.524 4.762 4.340 -0.170 0.000 0.270 114 R C 0.494 176.816 176.300 0.037 0.000 1.061 114 R CA -0.035 56.087 56.100 0.036 0.000 1.107 114 R CB 0.614 30.924 30.300 0.017 0.000 0.999 114 R HN 1.000 nan 8.270 nan 0.000 0.460 115 S N -0.479 115.234 115.700 0.022 0.000 2.694 115 S HA -0.024 4.344 4.470 -0.170 0.000 0.273 115 S C 0.262 174.804 174.600 -0.096 0.000 1.180 115 S CA -0.911 57.293 58.200 0.006 0.000 0.864 115 S CB 1.316 64.570 63.200 0.090 0.000 1.198 115 S HN 0.715 nan 8.310 nan 0.000 0.499 116 Q N -0.762 118.901 119.800 -0.227 0.000 2.436 116 Q HA 0.158 4.396 4.340 -0.170 0.000 0.209 116 Q C 0.071 175.551 176.000 -0.867 0.000 0.965 116 Q CA 1.268 56.726 55.803 -0.576 0.000 0.910 116 Q CB -0.227 28.037 28.738 -0.791 0.000 0.980 116 Q HN 0.714 nan 8.270 nan 0.000 0.491 117 F N -1.287 118.630 119.950 -0.056 0.000 2.728 117 F HA 0.260 4.684 4.527 -0.171 0.000 0.314 117 F C -0.278 175.493 175.800 -0.049 0.000 1.094 117 F CA -0.328 57.630 58.000 -0.069 0.000 1.217 117 F CB 1.465 40.436 39.000 -0.049 0.000 1.056 117 F HN -0.244 nan 8.300 nan 0.000 0.577 118 V N 2.146 122.114 119.914 0.089 0.000 2.419 118 V HA 0.481 4.499 4.120 -0.170 0.000 0.287 118 V C -0.886 175.243 176.094 0.059 0.000 1.017 118 V CA -0.469 61.885 62.300 0.091 0.000 0.844 118 V CB 1.296 33.203 31.823 0.140 0.000 1.011 118 V HN -0.041 nan 8.190 nan 0.000 0.429 119 Q N 5.365 125.206 119.800 0.069 0.000 2.315 119 Q HA 0.477 4.715 4.340 -0.170 0.000 0.273 119 Q C -2.902 173.251 176.000 0.255 0.000 1.053 119 Q CA -1.859 54.019 55.803 0.125 0.000 0.817 119 Q CB 3.694 32.500 28.738 0.112 0.000 1.326 119 Q HN 0.371 nan 8.270 nan 0.000 0.423 120 P HA 0.242 nan 4.420 nan 0.000 0.281 120 P C -0.144 177.283 177.300 0.212 0.000 1.252 120 P CA -0.307 62.919 63.100 0.210 0.000 0.778 120 P CB 1.195 32.962 31.700 0.111 0.000 0.895 121 I N 3.083 123.748 120.570 0.158 0.000 2.945 121 I HA 0.122 4.190 4.170 -0.170 0.000 0.292 121 I C 0.103 176.125 176.117 -0.158 0.000 1.093 121 I CA -0.348 60.839 61.300 -0.189 0.000 1.336 121 I CB 0.795 38.454 38.000 -0.568 0.000 1.435 121 I HN 0.354 nan 8.210 nan 0.000 0.593 122 C N 5.850 124.978 119.300 -0.286 0.000 2.466 122 C HA 0.386 4.744 4.460 -0.170 0.000 0.379 122 C C 0.171 175.159 174.990 -0.003 0.000 1.251 122 C CA -0.664 58.241 59.018 -0.187 0.000 2.263 122 C CB 0.324 27.776 27.740 -0.479 0.000 2.511 122 C HN 0.498 nan 8.230 nan 0.000 0.573 123 L N 5.797 127.081 121.223 0.102 0.000 2.276 123 L HA 0.330 4.568 4.340 -0.170 0.000 0.286 123 L C -1.441 175.585 176.870 0.259 0.000 1.061 123 L CA -1.084 53.844 54.840 0.148 0.000 0.807 123 L CB 0.984 43.096 42.059 0.089 0.000 1.177 123 L HN 0.543 nan 8.230 nan 0.000 0.429 124 P HA 0.013 nan 4.420 nan 0.000 0.273 124 P C -0.748 176.601 177.300 0.082 0.000 1.258 124 P CA -0.298 62.901 63.100 0.165 0.000 0.802 124 P CB 0.728 32.532 31.700 0.174 0.000 1.040 125 E N -0.183 120.023 120.200 0.010 0.000 2.248 125 E HA 0.359 4.607 4.350 -0.170 0.000 0.272 125 E C -2.143 174.454 176.600 -0.005 0.000 1.008 125 E CA -2.257 54.142 56.400 -0.002 0.000 0.856 125 E CB -0.184 29.491 29.700 -0.041 0.000 1.120 125 E HN 0.268 nan 8.360 nan 0.000 0.397 126 P HA -0.061 nan 4.420 nan 0.000 0.261 126 P C 0.794 178.075 177.300 -0.031 0.000 1.173 126 P CA 1.307 64.395 63.100 -0.021 0.000 0.760 126 P CB 0.319 32.009 31.700 -0.017 0.000 0.783 127 G N 2.480 111.253 108.800 -0.045 0.000 2.413 127 G HA2 -0.335 3.523 3.960 -0.170 0.000 0.259 127 G HA3 -0.335 3.523 3.960 -0.170 0.000 0.259 127 G C 0.596 175.485 174.900 -0.019 0.000 1.003 127 G CA 0.703 45.778 45.100 -0.042 0.000 0.629 127 G HN 0.848 nan 8.290 nan 0.000 0.548 128 S N 0.434 116.125 115.700 -0.015 0.000 2.566 128 S HA 0.522 4.890 4.470 -0.170 0.000 0.280 128 S C 0.399 175.055 174.600 0.093 0.000 1.343 128 S CA 1.296 59.488 58.200 -0.013 0.000 1.036 128 S CB 1.265 64.426 63.200 -0.065 0.000 0.866 128 S HN 1.913 nan 8.310 nan 0.000 0.526 129 T N -0.707 113.897 114.554 0.082 0.000 2.778 129 T HA 0.731 4.979 4.350 -0.170 0.000 0.293 129 T C -1.157 173.551 174.700 0.013 0.000 1.144 129 T CA -0.831 61.443 62.100 0.290 0.000 1.010 129 T CB 0.659 69.653 68.868 0.211 0.000 1.325 129 T HN 0.504 nan 8.240 nan 0.000 0.515 130 F N 1.792 121.581 119.950 -0.269 0.000 2.508 130 F HA 0.609 5.038 4.527 -0.164 0.000 0.325 130 F C -1.957 173.698 175.800 -0.241 0.000 1.090 130 F CA -2.255 55.465 58.000 -0.468 0.000 0.945 130 F CB 1.532 39.954 39.000 -0.964 0.000 1.156 130 F HN 0.443 nan 8.300 nan 0.000 0.463 131 P HA 0.119 nan 4.420 nan 0.000 0.264 131 P C -0.732 176.616 177.300 0.080 0.000 1.193 131 P CA -0.169 62.957 63.100 0.043 0.000 0.763 131 P CB 0.545 32.278 31.700 0.055 0.000 0.810 132 A N 2.894 125.748 122.820 0.057 0.000 2.561 132 A HA 0.377 4.595 4.320 -0.170 0.000 0.234 132 A C 1.571 179.189 177.584 0.057 0.000 1.055 132 A CA 0.820 52.886 52.037 0.048 0.000 0.756 132 A CB -1.138 17.882 19.000 0.034 0.000 0.986 132 A HN 0.970 nan 8.150 nan 0.000 0.505 133 G N 0.495 109.319 108.800 0.040 0.000 2.217 133 G HA2 -0.262 3.596 3.960 -0.170 0.000 0.246 133 G HA3 -0.262 3.596 3.960 -0.170 0.000 0.246 133 G C 0.292 175.208 174.900 0.026 0.000 0.990 133 G CA 0.710 45.825 45.100 0.024 0.000 0.627 133 G HN 1.535 nan 8.290 nan 0.000 0.522 134 H N 1.696 120.748 119.070 -0.030 0.000 3.001 134 H HA 0.449 4.897 4.556 -0.180 0.000 0.334 134 H C 0.686 175.973 175.328 -0.068 0.000 1.034 134 H CA 0.659 56.690 56.048 -0.027 0.000 1.420 134 H CB 0.433 30.193 29.762 -0.004 0.000 1.405 134 H HN 0.226 nan 8.280 nan 0.000 0.593 135 K N 5.553 125.799 120.400 -0.258 0.000 2.262 135 K HA 0.187 4.406 4.320 -0.170 0.000 0.288 135 K C -0.718 175.883 176.600 0.002 0.000 1.090 135 K CA -0.403 55.820 56.287 -0.108 0.000 0.918 135 K CB 0.205 32.638 32.500 -0.112 0.000 1.139 135 K HN 0.432 nan 8.250 nan 0.000 0.462 136 c N 1.815 120.417 118.600 0.003 0.000 2.349 136 c HA 0.383 4.851 4.570 -0.170 0.000 0.361 136 c C 0.242 174.331 174.090 -0.001 0.000 1.189 136 c CA -0.732 55.584 56.329 -0.022 0.000 2.155 136 c CB 1.112 43.543 42.510 -0.131 0.000 2.336 136 c HN 0.724 nan 8.230 nan 0.000 0.540 137 Q N 0.953 120.773 119.800 0.033 0.000 2.387 137 Q HA 0.857 5.095 4.340 -0.170 0.000 0.273 137 Q C -1.384 174.666 176.000 0.084 0.000 1.089 137 Q CA -0.506 55.349 55.803 0.086 0.000 0.824 137 Q CB 1.670 30.509 28.738 0.168 0.000 1.367 137 Q HN 0.807 nan 8.270 nan 0.000 0.443 138 I N -0.963 119.646 120.570 0.064 0.000 2.802 138 I HA 0.966 5.034 4.170 -0.170 0.000 0.298 138 I C -1.444 174.619 176.117 -0.091 0.000 1.176 138 I CA -1.000 60.322 61.300 0.036 0.000 1.025 138 I CB 2.239 40.307 38.000 0.113 0.000 1.243 138 I HN 0.630 nan 8.210 nan 0.000 0.424 139 A N 3.147 125.841 122.820 -0.210 0.000 2.515 139 A HA 1.071 5.289 4.320 -0.170 0.000 0.296 139 A C -0.362 177.041 177.584 -0.303 0.000 1.094 139 A CA -0.319 51.485 52.037 -0.389 0.000 0.718 139 A CB 1.753 20.209 19.000 -0.907 0.000 1.307 139 A HN 1.635 nan 8.150 nan 0.000 0.408 140 G N -1.170 107.389 108.800 -0.402 0.000 2.340 140 G HA2 0.396 4.254 3.960 -0.170 0.000 0.298 140 G HA3 0.396 4.254 3.960 -0.170 0.000 0.298 140 G C -0.869 173.844 174.900 -0.311 0.000 1.498 140 G CA -0.656 44.254 45.100 -0.317 0.000 0.847 140 G HN 0.757 nan 8.290 nan 0.000 0.594 141 W N 1.585 122.969 121.300 0.139 0.000 3.269 141 W HA 0.379 4.941 4.660 -0.163 0.000 0.413 141 W C 1.126 177.723 176.519 0.129 0.000 1.057 141 W CA -0.179 57.220 57.345 0.090 0.000 1.953 141 W CB 0.569 30.059 29.460 0.049 0.000 1.053 141 W HN 0.811 nan 8.180 nan 0.000 0.753 142 G N -0.194 108.756 108.800 0.250 0.000 2.631 142 G HA2 -0.001 3.857 3.960 -0.170 0.000 0.271 142 G HA3 -0.001 3.857 3.960 -0.170 0.000 0.271 142 G C -0.527 174.465 174.900 0.153 0.000 1.302 142 G CA -0.511 44.690 45.100 0.168 0.000 1.002 142 G HN 0.313 nan 8.290 nan 0.000 0.519 143 H N -0.349 118.703 119.070 -0.031 0.000 2.899 143 H HA 0.063 4.516 4.556 -0.170 0.000 0.303 143 H C 0.848 176.146 175.328 -0.049 0.000 1.042 143 H CA -0.437 55.560 56.048 -0.084 0.000 1.479 143 H CB 1.085 30.771 29.762 -0.125 0.000 1.493 143 H HN 0.126 nan 8.280 nan 0.000 0.534 144 L N 2.966 124.229 121.223 0.067 0.000 2.693 144 L HA 0.021 4.259 4.340 -0.170 0.000 0.242 144 L C -0.053 176.823 176.870 0.010 0.000 1.157 144 L CA 0.507 55.363 54.840 0.028 0.000 0.929 144 L CB -0.196 41.871 42.059 0.012 0.000 1.103 144 L HN 0.680 nan 8.230 nan 0.000 0.430 145 D N -1.436 118.972 120.400 0.013 0.000 2.614 145 D HA 0.048 4.586 4.640 -0.170 0.000 0.203 145 D C 0.643 176.949 176.300 0.010 0.000 1.312 145 D CA -0.321 53.676 54.000 -0.005 0.000 0.889 145 D CB 1.017 41.792 40.800 -0.041 0.000 1.615 145 D HN 0.019 nan 8.370 nan 0.000 0.567 146 E N 1.681 121.894 120.200 0.021 0.000 2.160 146 E HA -0.191 4.057 4.350 -0.170 0.000 0.195 146 E C 1.111 177.724 176.600 0.022 0.000 0.991 146 E CA 0.822 57.240 56.400 0.031 0.000 0.810 146 E CB 0.039 29.754 29.700 0.024 0.000 0.742 146 E HN 0.449 nan 8.360 nan 0.000 0.466 147 N N 1.171 119.871 118.700 -0.000 0.000 2.025 147 N HA -0.099 4.539 4.740 -0.170 0.000 0.194 147 N C 1.557 177.043 175.510 -0.039 0.000 1.069 147 N CA 1.058 54.101 53.050 -0.012 0.000 0.855 147 N CB -0.821 37.656 38.487 -0.017 0.000 1.054 147 N HN -0.022 nan 8.380 nan 0.000 0.427 148 V N -0.092 119.774 119.914 -0.080 0.000 3.923 148 V HA 0.230 4.248 4.120 -0.170 0.000 0.264 148 V C 0.929 176.859 176.094 -0.273 0.000 0.897 148 V CA -0.274 61.942 62.300 -0.139 0.000 0.882 148 V CB 0.286 32.023 31.823 -0.144 0.000 1.206 148 V HN 0.389 nan 8.190 nan 0.000 0.396 149 S N -1.367 114.079 115.700 -0.423 0.000 2.588 149 S HA 0.784 5.152 4.470 -0.170 0.000 0.275 149 S C -0.554 173.557 174.600 -0.816 0.000 1.130 149 S CA 0.196 57.868 58.200 -0.880 0.000 0.855 149 S CB 1.508 64.464 63.200 -0.406 0.000 1.116 149 S HN 2.158 nan 8.310 nan 0.000 0.472 150 G N 2.093 110.251 108.800 -1.070 0.000 2.542 150 G HA2 0.196 4.054 3.960 -0.170 0.000 0.391 150 G HA3 0.196 4.054 3.960 -0.170 0.000 0.391 150 G C -1.887 172.856 174.900 -0.263 0.000 1.551 150 G CA -0.972 43.841 45.100 -0.478 0.000 0.946 150 G HN 0.562 nan 8.290 nan 0.000 0.662 151 Y N 1.560 121.767 120.300 -0.154 0.000 2.377 151 Y HA 0.492 4.938 4.550 -0.173 0.000 0.330 151 Y C 1.476 177.250 175.900 -0.210 0.000 1.108 151 Y CA 0.233 58.141 58.100 -0.321 0.000 1.308 151 Y CB 1.672 39.434 38.460 -1.162 0.000 1.216 151 Y HN 0.563 nan 8.280 nan 0.000 0.518 152 S N 2.271 118.051 115.700 0.133 0.000 2.571 152 S HA -0.046 4.322 4.470 -0.170 0.000 0.297 152 S C 1.338 176.097 174.600 0.266 0.000 1.234 152 S CA 0.069 58.363 58.200 0.156 0.000 1.120 152 S CB -0.082 63.200 63.200 0.138 0.000 0.923 152 S HN 0.864 nan 8.310 nan 0.000 0.504 153 S N 3.741 119.552 115.700 0.184 0.000 2.402 153 S HA -0.083 4.285 4.470 -0.170 0.000 0.233 153 S C 0.962 175.785 174.600 0.372 0.000 1.030 153 S CA 1.014 59.353 58.200 0.233 0.000 1.003 153 S CB -0.249 63.026 63.200 0.125 0.000 0.813 153 S HN 0.597 nan 8.310 nan 0.000 0.477 154 S N 0.234 116.124 115.700 0.316 0.000 2.532 154 S HA 0.607 4.975 4.470 -0.170 0.000 0.301 154 S C -0.658 173.979 174.600 0.061 0.000 1.083 154 S CA -1.009 57.349 58.200 0.264 0.000 1.025 154 S CB 1.105 64.434 63.200 0.216 0.000 1.056 154 S HN 0.403 nan 8.310 nan 0.000 0.494 155 L N 4.488 125.543 121.223 -0.281 0.000 2.490 155 L HA 0.397 4.635 4.340 -0.170 0.000 0.274 155 L C 0.019 176.675 176.870 -0.358 0.000 1.201 155 L CA 1.015 55.474 54.840 -0.636 0.000 0.869 155 L CB 0.079 41.756 42.059 -0.636 0.000 1.123 155 L HN 0.629 nan 8.230 nan 0.000 0.484 156 R N 3.914 124.188 120.500 -0.376 0.000 2.686 156 R HA 0.457 4.695 4.340 -0.170 0.000 0.286 156 R C -0.901 175.296 176.300 -0.171 0.000 0.969 156 R CA -0.651 55.346 56.100 -0.171 0.000 0.898 156 R CB 1.976 32.216 30.300 -0.101 0.000 1.183 156 R HN 0.866 nan 8.270 nan 0.000 0.456 157 E N 1.028 121.193 120.200 -0.059 0.000 2.359 157 E HA 0.840 5.088 4.350 -0.170 0.000 0.266 157 E C -1.347 175.267 176.600 0.024 0.000 0.920 157 E CA -1.127 55.251 56.400 -0.037 0.000 0.788 157 E CB 2.186 31.938 29.700 0.088 0.000 1.279 157 E HN 0.534 nan 8.360 nan 0.000 0.438 158 A N 1.296 124.143 122.820 0.045 0.000 2.593 158 A HA 0.643 4.861 4.320 -0.170 0.000 0.290 158 A C -1.557 176.090 177.584 0.106 0.000 1.126 158 A CA -0.974 51.112 52.037 0.083 0.000 0.695 158 A CB 1.328 20.382 19.000 0.091 0.000 1.290 158 A HN 0.522 nan 8.150 nan 0.000 0.414 159 L N 1.427 122.735 121.223 0.141 0.000 2.342 159 L HA 0.596 4.834 4.340 -0.170 0.000 0.276 159 L C -0.684 176.275 176.870 0.150 0.000 0.997 159 L CA -0.952 53.967 54.840 0.132 0.000 0.838 159 L CB 1.522 43.662 42.059 0.135 0.000 1.224 159 L HN 0.620 nan 8.230 nan 0.000 0.416 160 V N 1.746 121.673 119.914 0.020 0.000 2.555 160 V HA 0.727 4.745 4.120 -0.170 0.000 0.302 160 V C -2.579 173.388 176.094 -0.211 0.000 1.038 160 V CA -2.168 60.046 62.300 -0.144 0.000 0.887 160 V CB 1.707 33.468 31.823 -0.104 0.000 0.991 160 V HN 0.474 nan 8.190 nan 0.000 0.434 161 P HA 0.452 nan 4.420 nan 0.000 0.294 161 P C -0.495 176.707 177.300 -0.163 0.000 1.294 161 P CA -0.563 62.411 63.100 -0.210 0.000 0.827 161 P CB 1.750 33.314 31.700 -0.228 0.000 0.992 162 L N 2.908 124.079 121.223 -0.088 0.000 2.455 162 L HA 0.150 4.388 4.340 -0.170 0.000 0.272 162 L C 0.558 177.416 176.870 -0.021 0.000 1.174 162 L CA -0.205 54.601 54.840 -0.057 0.000 0.869 162 L CB 0.321 42.364 42.059 -0.027 0.000 1.130 162 L HN 0.150 nan 8.230 nan 0.000 0.474 163 V N 3.130 123.041 119.914 -0.005 0.000 2.532 163 V HA 0.466 4.484 4.120 -0.170 0.000 0.295 163 V C 0.645 176.745 176.094 0.010 0.000 1.041 163 V CA -0.899 61.417 62.300 0.027 0.000 0.926 163 V CB 1.553 33.420 31.823 0.073 0.000 0.992 163 V HN 0.912 nan 8.190 nan 0.000 0.457 164 A N 2.671 125.488 122.820 -0.005 0.000 2.520 164 A HA 0.109 4.327 4.320 -0.170 0.000 0.235 164 A C 1.040 178.524 177.584 -0.167 0.000 1.065 164 A CA -0.075 51.892 52.037 -0.116 0.000 0.764 164 A CB -0.051 18.909 19.000 -0.067 0.000 1.002 164 A HN 0.919 nan 8.150 nan 0.000 0.502 165 D N 0.471 120.659 120.400 -0.354 0.000 2.310 165 D HA -0.108 4.430 4.640 -0.170 0.000 0.212 165 D C 0.861 177.084 176.300 -0.129 0.000 0.965 165 D CA 1.173 55.046 54.000 -0.211 0.000 0.879 165 D CB -0.116 40.567 40.800 -0.195 0.000 0.921 165 D HN 0.736 nan 8.370 nan 0.000 0.510 166 H N 0.385 119.491 119.070 0.061 0.000 2.547 166 H HA 0.122 4.581 4.556 -0.162 0.000 0.272 166 H C 1.430 176.795 175.328 0.062 0.000 0.989 166 H CA 0.525 56.605 56.048 0.053 0.000 1.214 166 H CB 0.447 30.233 29.762 0.040 0.000 1.389 166 H HN 0.062 nan 8.280 nan 0.000 0.577 167 K N -0.429 120.046 120.400 0.125 0.000 2.412 167 K HA 0.114 4.332 4.320 -0.170 0.000 0.202 167 K C 1.829 178.515 176.600 0.143 0.000 1.102 167 K CA 0.021 56.385 56.287 0.129 0.000 1.027 167 K CB -0.022 32.551 32.500 0.123 0.000 0.931 167 K HN 0.141 nan 8.250 nan 0.000 0.557 168 c N 1.176 119.850 118.600 0.122 0.000 2.492 168 c HA 0.176 4.644 4.570 -0.170 0.000 0.279 168 c C 1.597 175.794 174.090 0.178 0.000 1.335 168 c CA 0.462 56.890 56.329 0.165 0.000 1.734 168 c CB -0.183 42.394 42.510 0.112 0.000 2.027 168 c HN 0.323 nan 8.230 nan 0.000 0.496 169 S N 1.409 117.186 115.700 0.127 0.000 3.700 169 S HA 0.161 4.529 4.470 -0.170 0.000 0.192 169 S C 1.062 175.725 174.600 0.105 0.000 1.430 169 S CA 0.118 58.388 58.200 0.117 0.000 0.999 169 S CB -0.744 62.511 63.200 0.091 0.000 1.411 169 S HN 0.728 nan 8.310 nan 0.000 0.491 170 E N -0.272 119.950 120.200 0.036 0.000 3.068 170 E HA -0.318 3.930 4.350 -0.170 0.000 0.266 170 E C 0.671 177.286 176.600 0.025 0.000 1.079 170 E CA 1.970 58.392 56.400 0.036 0.000 0.742 170 E CB -2.439 27.288 29.700 0.045 0.000 1.373 170 E HN 0.625 nan 8.360 nan 0.000 0.459 171 V N -3.699 116.208 119.914 -0.012 0.000 5.598 171 V HA 0.246 4.265 4.120 -0.170 0.000 0.109 171 V C 1.450 177.390 176.094 -0.257 0.000 0.868 171 V CA 0.041 62.236 62.300 -0.175 0.000 1.370 171 V CB -0.779 30.966 31.823 -0.130 0.000 2.450 171 V HN -0.022 nan 8.190 nan 0.000 0.366 172 Y N 1.675 122.005 120.300 0.050 0.000 2.217 172 Y HA 0.550 4.978 4.550 -0.205 0.000 0.286 172 Y C 2.506 178.423 175.900 0.028 0.000 1.117 172 Y CA 1.704 59.823 58.100 0.031 0.000 1.113 172 Y CB -0.995 37.481 38.460 0.028 0.000 1.053 172 Y HN 0.826 nan 8.280 nan 0.000 0.501 173 G N 0.476 109.403 108.800 0.211 0.000 5.218 173 G HA2 -0.477 3.381 3.960 -0.170 0.000 0.342 173 G HA3 -0.477 3.381 3.960 -0.170 0.000 0.342 173 G C 1.679 176.634 174.900 0.092 0.000 1.391 173 G CA 1.878 47.051 45.100 0.122 0.000 1.096 173 G HN 0.772 nan 8.290 nan 0.000 0.831 174 A N 0.727 123.594 122.820 0.078 0.000 1.849 174 A HA 0.052 4.270 4.320 -0.170 0.000 0.217 174 A C 1.470 179.077 177.584 0.039 0.000 1.202 174 A CA 2.492 54.558 52.037 0.049 0.000 0.629 174 A CB -0.746 18.278 19.000 0.040 0.000 0.834 174 A HN 0.644 nan 8.150 nan 0.000 0.447 175 D N 0.119 120.548 120.400 0.049 0.000 2.801 175 D HA 0.361 4.899 4.640 -0.170 0.000 0.232 175 D C -0.792 175.503 176.300 -0.009 0.000 1.128 175 D CA 0.391 54.395 54.000 0.008 0.000 1.003 175 D CB 0.085 40.881 40.800 -0.007 0.000 1.110 175 D HN 0.113 nan 8.370 nan 0.000 0.477 176 I N 1.665 122.237 120.570 0.004 0.000 2.560 176 I HA 0.071 4.140 4.170 -0.170 0.000 0.278 176 I C 0.113 176.226 176.117 -0.006 0.000 1.089 176 I CA -0.572 60.727 61.300 -0.002 0.000 1.086 176 I CB 0.971 38.997 38.000 0.044 0.000 1.202 176 I HN 0.021 nan 8.210 nan 0.000 0.471 177 S N 6.784 122.468 115.700 -0.026 0.000 2.646 177 S HA 0.580 4.948 4.470 -0.170 0.000 0.276 177 S C -1.541 173.045 174.600 -0.023 0.000 1.222 177 S CA -1.063 57.120 58.200 -0.027 0.000 1.014 177 S CB 1.610 64.779 63.200 -0.052 0.000 0.991 177 S HN 0.473 nan 8.310 nan 0.000 0.533 178 P HA -0.023 nan 4.420 nan 0.000 0.236 178 P C 0.057 177.327 177.300 -0.051 0.000 1.172 178 P CA 0.588 63.670 63.100 -0.030 0.000 0.759 178 P CB -0.183 31.500 31.700 -0.028 0.000 0.843 179 N N -0.603 118.073 118.700 -0.040 0.000 2.322 179 N HA 0.173 4.811 4.740 -0.170 0.000 0.194 179 N C 0.717 176.238 175.510 0.019 0.000 1.126 179 N CA 0.439 53.475 53.050 -0.024 0.000 0.845 179 N CB 0.185 38.700 38.487 0.048 0.000 0.976 179 N HN 0.334 nan 8.380 nan 0.000 0.475 180 M N 0.312 119.907 119.600 -0.007 0.000 2.631 180 M HA 0.496 4.874 4.480 -0.170 0.000 0.288 180 M C -0.979 175.319 176.300 -0.003 0.000 1.260 180 M CA -0.904 54.398 55.300 0.004 0.000 0.842 180 M CB 2.943 35.538 32.600 -0.009 0.000 1.743 180 M HN -0.166 nan 8.290 nan 0.000 0.461 181 L N -1.849 119.392 121.223 0.029 0.000 2.322 181 L HA 0.921 5.159 4.340 -0.170 0.000 0.252 181 L C -1.426 175.497 176.870 0.087 0.000 1.055 181 L CA -0.772 54.090 54.840 0.037 0.000 0.849 181 L CB 1.991 44.061 42.059 0.018 0.000 1.446 181 L HN 0.686 nan 8.230 nan 0.000 0.416 182 c N 0.679 119.322 118.600 0.071 0.000 2.399 182 c HA 0.977 5.445 4.570 -0.170 0.000 0.348 182 c C 0.133 174.223 174.090 0.001 0.000 1.183 182 c CA 0.146 56.533 56.329 0.097 0.000 2.023 182 c CB 1.230 43.812 42.510 0.121 0.000 2.361 182 c HN 0.998 nan 8.230 nan 0.000 0.521 183 A N 2.346 125.163 122.820 -0.006 0.000 2.475 183 A HA 0.582 4.800 4.320 -0.170 0.000 0.300 183 A C -1.241 176.301 177.584 -0.069 0.000 1.089 183 A CA -0.455 51.490 52.037 -0.154 0.000 0.948 183 A CB -0.259 18.445 19.000 -0.493 0.000 1.508 183 A HN 0.752 nan 8.150 nan 0.000 0.385 184 Y N 0.255 120.602 120.300 0.078 0.000 2.956 184 Y HA 0.706 5.301 4.550 0.074 0.000 0.418 184 Y C 0.839 176.822 175.900 0.139 0.000 1.266 184 Y CA -0.163 58.036 58.100 0.164 0.000 1.522 184 Y CB 0.350 38.893 38.460 0.138 0.000 1.524 184 Y HN 0.498 nan 8.280 nan 0.000 0.799 185 F N -0.421 119.682 119.950 0.256 0.000 2.936 185 F HA 0.206 4.634 4.527 -0.165 0.000 0.334 185 F C -1.155 174.701 175.800 0.094 0.000 1.170 185 F CA -0.574 57.507 58.000 0.135 0.000 1.104 185 F CB 0.749 39.807 39.000 0.096 0.000 1.216 185 F HN 0.354 nan 8.300 nan 0.000 0.518 186 D N -0.935 119.584 120.400 0.199 0.000 3.250 186 D HA 0.269 4.807 4.640 -0.170 0.000 0.252 186 D C 0.171 176.496 176.300 0.043 0.000 1.342 186 D CA -0.445 53.617 54.000 0.103 0.000 0.807 186 D CB -0.795 40.057 40.800 0.086 0.000 1.449 186 D HN 0.005 nan 8.370 nan 0.000 0.610 191 c N 0.672 119.219 118.600 -0.090 0.000 2.576 191 c HA 0.700 5.168 4.570 -0.170 0.000 0.394 191 c C 0.821 174.753 174.090 -0.264 0.000 1.876 191 c CA -0.162 56.067 56.329 -0.166 0.000 1.858 191 c CB 1.160 43.618 42.510 -0.086 0.000 1.943 191 c HN 0.974 nan 8.230 nan 0.000 0.479 192 Q N 0.363 119.940 119.800 -0.371 0.000 2.394 192 Q HA 0.440 4.678 4.340 -0.170 0.000 0.248 192 Q C 0.636 176.484 176.000 -0.252 0.000 0.992 192 Q CA 0.564 56.131 55.803 -0.393 0.000 0.888 192 Q CB 0.270 28.741 28.738 -0.445 0.000 1.257 192 Q HN 1.250 nan 8.270 nan 0.000 0.462 193 G N 1.669 110.451 108.800 -0.029 0.000 2.213 193 G HA2 -0.207 3.651 3.960 -0.170 0.000 0.236 193 G HA3 -0.207 3.651 3.960 -0.170 0.000 0.236 193 G C 0.189 175.251 174.900 0.270 0.000 0.991 193 G CA 0.236 45.520 45.100 0.307 0.000 0.629 193 G HN 0.732 nan 8.290 nan 0.000 0.517 194 D N 0.671 121.118 120.400 0.077 0.000 2.407 194 D HA 0.196 4.734 4.640 -0.170 0.000 0.208 194 D C 0.894 177.185 176.300 -0.014 0.000 1.083 194 D CA 0.392 54.427 54.000 0.058 0.000 0.844 194 D CB 0.426 41.228 40.800 0.004 0.000 0.967 194 D HN 0.310 nan 8.370 nan 0.000 0.506 195 S N 0.145 115.820 115.700 -0.042 0.000 2.544 195 S HA 0.315 4.683 4.470 -0.170 0.000 0.290 195 S C 1.522 176.077 174.600 -0.076 0.000 1.276 195 S CA 0.785 58.976 58.200 -0.015 0.000 1.075 195 S CB 0.941 64.229 63.200 0.146 0.000 0.849 195 S HN 0.505 nan 8.310 nan 0.000 0.494 196 G N 2.755 111.511 108.800 -0.074 0.000 2.279 196 G HA2 -0.175 3.683 3.960 -0.170 0.000 0.223 196 G HA3 -0.175 3.683 3.960 -0.170 0.000 0.223 196 G C 0.475 175.363 174.900 -0.021 0.000 1.015 196 G CA -0.209 44.837 45.100 -0.090 0.000 0.621 196 G HN 1.137 nan 8.290 nan 0.000 0.506 197 G N 1.750 110.551 108.800 0.000 0.000 2.630 197 G HA2 0.461 4.319 3.960 -0.170 0.000 0.236 197 G HA3 0.461 4.319 3.960 -0.170 0.000 0.236 197 G C -1.468 173.481 174.900 0.083 0.000 1.248 197 G CA 0.341 45.472 45.100 0.053 0.000 0.844 197 G HN 0.470 nan 8.290 nan 0.000 0.588 198 P HA 0.261 nan 4.420 nan 0.000 0.278 198 P C -0.804 176.588 177.300 0.153 0.000 1.258 198 P CA -0.604 62.573 63.100 0.127 0.000 0.811 198 P CB 1.781 33.560 31.700 0.131 0.000 1.063 199 L N 0.946 122.249 121.223 0.133 0.000 2.457 199 L HA 0.584 4.822 4.340 -0.170 0.000 0.252 199 L C -0.496 176.376 176.870 0.003 0.000 1.132 199 L CA -0.761 54.131 54.840 0.087 0.000 0.938 199 L CB -0.039 42.062 42.059 0.070 0.000 1.246 199 L HN 0.371 nan 8.230 nan 0.000 0.476 200 A N 2.657 125.471 122.820 -0.011 0.000 2.322 200 A HA 0.758 4.976 4.320 -0.170 0.000 0.269 200 A C -0.437 177.067 177.584 -0.132 0.000 1.094 200 A CA -0.252 51.727 52.037 -0.096 0.000 0.807 200 A CB 0.465 19.398 19.000 -0.112 0.000 1.047 200 A HN 0.734 nan 8.150 nan 0.000 0.487 201 c N 0.774 119.223 118.600 -0.252 0.000 2.888 201 c HA 0.594 5.062 4.570 -0.170 0.000 0.308 201 c C -0.085 173.923 174.090 -0.136 0.000 1.213 201 c CA -0.840 55.291 56.329 -0.331 0.000 1.461 201 c CB 1.288 43.177 42.510 -1.035 0.000 1.934 201 c HN 0.945 nan 8.230 nan 0.000 0.474 202 E N 1.069 121.359 120.200 0.150 0.000 2.250 202 E HA 0.588 4.836 4.350 -0.170 0.000 0.265 202 E C -0.679 176.194 176.600 0.455 0.000 1.033 202 E CA -0.602 55.965 56.400 0.280 0.000 0.888 202 E CB 1.642 31.468 29.700 0.209 0.000 1.151 202 E HN 0.575 nan 8.360 nan 0.000 0.412 203 K N 1.719 122.351 120.400 0.388 0.000 2.592 203 K HA 0.075 4.293 4.320 -0.170 0.000 0.265 203 K C -1.151 175.588 176.600 0.231 0.000 1.006 203 K CA -0.371 56.098 56.287 0.304 0.000 0.907 203 K CB 0.420 33.077 32.500 0.261 0.000 1.309 203 K HN 0.544 nan 8.250 nan 0.000 0.452 204 N N 2.551 121.338 118.700 0.145 0.000 2.741 204 N HA -0.207 4.431 4.740 -0.170 0.000 0.250 204 N C 0.562 176.128 175.510 0.093 0.000 1.115 204 N CA 1.726 54.837 53.050 0.102 0.000 0.724 204 N CB -1.471 37.072 38.487 0.094 0.000 1.090 204 N HN 1.155 nan 8.380 nan 0.000 0.558 205 G N -2.546 106.317 108.800 0.105 0.000 2.179 205 G HA2 -0.308 3.550 3.960 -0.170 0.000 0.260 205 G HA3 -0.308 3.550 3.960 -0.170 0.000 0.260 205 G C -0.026 174.913 174.900 0.065 0.000 0.977 205 G CA 0.384 45.532 45.100 0.082 0.000 0.641 205 G HN 0.522 nan 8.290 nan 0.000 0.533 206 V N 0.845 120.798 119.914 0.065 0.000 2.472 206 V HA 0.791 4.809 4.120 -0.170 0.000 0.290 206 V C 0.699 176.711 176.094 -0.136 0.000 1.037 206 V CA -0.275 61.985 62.300 -0.066 0.000 0.908 206 V CB 1.682 33.426 31.823 -0.133 0.000 0.985 206 V HN 1.083 nan 8.190 nan 0.000 0.454 207 A N 4.524 127.167 122.820 -0.295 0.000 2.290 207 A HA 0.789 5.007 4.320 -0.170 0.000 0.310 207 A C -1.195 176.033 177.584 -0.594 0.000 1.202 207 A CA -0.259 51.559 52.037 -0.365 0.000 0.837 207 A CB 0.237 18.923 19.000 -0.522 0.000 1.139 207 A HN 0.721 nan 8.150 nan 0.000 0.509 208 Y N 0.945 121.112 120.300 -0.221 0.000 2.468 208 Y HA 0.472 4.918 4.550 -0.173 0.000 0.342 208 Y C -0.004 175.772 175.900 -0.206 0.000 1.021 208 Y CA -0.945 57.059 58.100 -0.161 0.000 1.079 208 Y CB 1.948 40.418 38.460 0.017 0.000 1.226 208 Y HN 0.556 nan 8.280 nan 0.000 0.460 209 L N 3.172 124.398 121.223 0.005 0.000 2.375 209 L HA 0.181 4.419 4.340 -0.170 0.000 0.276 209 L C 0.044 176.960 176.870 0.077 0.000 1.162 209 L CA 0.127 54.955 54.840 -0.020 0.000 0.991 209 L CB -0.837 41.203 42.059 -0.032 0.000 1.315 209 L HN 0.759 nan 8.230 nan 0.000 0.431 210 Y N 3.823 124.062 120.300 -0.103 0.000 2.286 210 Y HA 0.349 4.788 4.550 -0.185 0.000 0.293 210 Y C 1.208 177.086 175.900 -0.037 0.000 1.124 210 Y CA 0.692 58.726 58.100 -0.110 0.000 1.178 210 Y CB 0.338 38.615 38.460 -0.305 0.000 1.010 210 Y HN 0.539 nan 8.280 nan 0.000 0.536 211 G N -0.838 107.978 108.800 0.027 0.000 2.708 211 G HA2 0.545 4.403 3.960 -0.170 0.000 0.289 211 G HA3 0.545 4.403 3.960 -0.170 0.000 0.289 211 G C -1.898 173.088 174.900 0.143 0.000 1.416 211 G CA -0.808 44.322 45.100 0.050 0.000 0.829 211 G HN -0.037 nan 8.290 nan 0.000 0.480 212 I N 0.733 121.401 120.570 0.162 0.000 2.466 212 I HA 0.300 4.368 4.170 -0.170 0.000 0.289 212 I C -0.160 175.986 176.117 0.048 0.000 1.026 212 I CA -0.684 60.678 61.300 0.104 0.000 1.078 212 I CB 2.275 40.290 38.000 0.024 0.000 1.249 212 I HN 0.275 nan 8.210 nan 0.000 0.429 213 I N 5.373 125.930 120.570 -0.021 0.000 2.691 213 I HA -0.048 4.020 4.170 -0.170 0.000 0.288 213 I C 1.119 177.150 176.117 -0.144 0.000 1.143 213 I CA 0.661 61.790 61.300 -0.285 0.000 1.364 213 I CB -0.027 37.867 38.000 -0.177 0.000 1.435 213 I HN 0.656 nan 8.210 nan 0.000 0.551 214 S N 5.337 120.948 115.700 -0.149 0.000 2.502 214 S HA 0.025 4.393 4.470 -0.170 0.000 0.251 214 S C -0.144 174.536 174.600 0.134 0.000 1.254 214 S CA -0.519 57.740 58.200 0.100 0.000 0.989 214 S CB 0.164 63.402 63.200 0.064 0.000 1.015 214 S HN 0.606 nan 8.310 nan 0.000 0.529 215 W N 1.171 122.379 121.300 -0.153 0.000 2.579 215 W HA 0.307 4.860 4.660 -0.178 0.000 0.335 215 W C 0.435 176.847 176.519 -0.179 0.000 1.143 215 W CA 1.001 58.131 57.345 -0.359 0.000 1.323 215 W CB -0.378 28.877 29.460 -0.343 0.000 1.161 215 W HN 0.479 nan 8.180 nan 0.000 0.567 225 P HA 0.211 nan 4.420 nan 0.000 0.277 225 P C -0.346 177.064 177.300 0.182 0.000 1.271 225 P CA -0.265 62.824 63.100 -0.018 0.000 0.795 225 P CB 0.768 32.473 31.700 0.009 0.000 1.101 226 G N -0.935 108.010 108.800 0.242 0.000 2.521 226 G HA2 0.538 4.396 3.960 -0.170 0.000 0.323 226 G HA3 0.538 4.396 3.960 -0.170 0.000 0.323 226 G C -1.143 173.915 174.900 0.264 0.000 1.211 226 G CA -0.642 44.614 45.100 0.260 0.000 0.979 226 G HN 0.353 nan 8.290 nan 0.000 0.490 227 V N 0.449 120.382 119.914 0.032 0.000 2.448 227 V HA 0.494 4.512 4.120 -0.170 0.000 0.295 227 V C -1.201 174.883 176.094 -0.018 0.000 1.025 227 V CA -0.662 61.647 62.300 0.015 0.000 0.859 227 V CB 0.914 32.588 31.823 -0.248 0.000 0.988 227 V HN 0.584 nan 8.190 nan 0.000 0.431 228 Y N 0.789 121.066 120.300 -0.037 0.000 2.562 228 Y HA 0.558 5.001 4.550 -0.179 0.000 0.343 228 Y C 0.753 176.637 175.900 -0.027 0.000 1.025 228 Y CA -1.258 56.833 58.100 -0.016 0.000 1.082 228 Y CB 1.679 40.134 38.460 -0.008 0.000 1.264 228 Y HN 0.519 nan 8.280 nan 0.000 0.478 229 T N 2.089 116.711 114.554 0.113 0.000 2.814 229 T HA 0.166 4.414 4.350 -0.170 0.000 0.297 229 T C 0.476 175.207 174.700 0.052 0.000 0.956 229 T CA -0.646 61.497 62.100 0.071 0.000 1.123 229 T CB 0.111 68.992 68.868 0.022 0.000 0.902 229 T HN 0.429 nan 8.240 nan 0.000 0.528 230 R N 3.885 124.406 120.500 0.036 0.000 3.572 230 R HA 0.105 4.343 4.340 -0.170 0.000 0.186 230 R C 1.211 177.494 176.300 -0.027 0.000 1.727 230 R CA -0.228 55.813 56.100 -0.097 0.000 1.267 230 R CB -0.944 29.276 30.300 -0.133 0.000 1.318 230 R HN 0.570 nan 8.270 nan 0.000 0.718 231 V N 2.638 122.542 119.914 -0.018 0.000 2.311 231 V HA -0.419 3.599 4.120 -0.170 0.000 0.256 231 V C 2.398 178.522 176.094 0.051 0.000 1.077 231 V CA 2.297 64.639 62.300 0.070 0.000 1.067 231 V CB -0.803 31.030 31.823 0.017 0.000 0.659 231 V HN 0.848 nan 8.190 nan 0.000 0.451 232 A N 0.231 122.997 122.820 -0.089 0.000 1.986 232 A HA -0.257 3.961 4.320 -0.170 0.000 0.220 232 A C 1.877 179.397 177.584 -0.106 0.000 1.171 232 A CA 2.152 54.144 52.037 -0.074 0.000 0.640 232 A CB -0.667 18.266 19.000 -0.112 0.000 0.811 232 A HN 0.636 nan 8.150 nan 0.000 0.451 233 N N -1.709 116.857 118.700 -0.222 0.000 2.521 233 N HA -0.003 4.635 4.740 -0.170 0.000 0.188 233 N C -0.053 175.069 175.510 -0.647 0.000 1.146 233 N CA 0.812 53.590 53.050 -0.453 0.000 0.893 233 N CB -0.150 37.930 38.487 -0.679 0.000 0.975 233 N HN 0.702 nan 8.380 nan 0.000 0.451 234 Y N -1.825 118.436 120.300 -0.065 0.000 2.563 234 Y HA 0.251 4.697 4.550 -0.174 0.000 0.250 234 Y C 1.740 177.695 175.900 0.091 0.000 1.126 234 Y CA -0.289 57.804 58.100 -0.012 0.000 1.231 234 Y CB 0.163 38.566 38.460 -0.096 0.000 1.288 234 Y HN -0.224 nan 8.280 nan 0.000 0.537 235 V N 0.331 120.331 119.914 0.143 0.000 2.324 235 V HA -0.311 3.707 4.120 -0.170 0.000 0.250 235 V C 1.853 178.002 176.094 0.093 0.000 1.060 235 V CA 2.362 64.725 62.300 0.104 0.000 1.042 235 V CB -0.197 31.661 31.823 0.058 0.000 0.650 235 V HN 0.403 nan 8.190 nan 0.000 0.450 236 D N -1.401 119.056 120.400 0.095 0.000 2.078 236 D HA -0.223 4.315 4.640 -0.170 0.000 0.193 236 D C 1.755 178.122 176.300 0.112 0.000 0.990 236 D CA 1.663 55.710 54.000 0.079 0.000 0.827 236 D CB -0.277 40.567 40.800 0.074 0.000 0.975 236 D HN 0.641 nan 8.370 nan 0.000 0.451 237 W N 1.803 123.125 121.300 0.037 0.000 2.338 237 W HA -0.162 4.396 4.660 -0.170 0.000 0.304 237 W C 2.154 178.664 176.519 -0.015 0.000 1.212 237 W CA 1.329 58.710 57.345 0.061 0.000 1.264 237 W CB -0.383 29.214 29.460 0.227 0.000 1.142 237 W HN -0.093 nan 8.180 nan 0.000 0.512 238 I N 0.739 121.390 120.570 0.135 0.000 2.315 238 I HA -0.332 3.736 4.170 -0.170 0.000 0.248 238 I C 2.162 178.082 176.117 -0.328 0.000 1.117 238 I CA 1.284 62.496 61.300 -0.147 0.000 1.404 238 I CB -0.790 37.244 38.000 0.056 0.000 1.071 238 I HN 0.034 nan 8.210 nan 0.000 0.419 239 N N 0.892 119.480 118.700 -0.186 0.000 2.188 239 N HA -0.214 4.424 4.740 -0.170 0.000 0.184 239 N C 1.519 176.865 175.510 -0.274 0.000 1.018 239 N CA 1.701 54.631 53.050 -0.201 0.000 0.858 239 N CB -0.418 38.012 38.487 -0.095 0.000 0.989 239 N HN 0.445 nan 8.380 nan 0.000 0.426 240 D N 0.882 121.112 120.400 -0.283 0.000 2.149 240 D HA -0.136 4.402 4.640 -0.170 0.000 0.198 240 D C 1.894 177.940 176.300 -0.423 0.000 0.990 240 D CA 1.061 54.880 54.000 -0.302 0.000 0.839 240 D CB 0.217 40.839 40.800 -0.295 0.000 0.948 240 D HN -0.037 nan 8.370 nan 0.000 0.460 241 R N -0.030 120.085 120.500 -0.642 0.000 2.075 241 R HA -0.019 4.219 4.340 -0.170 0.000 0.232 241 R C 2.447 178.292 176.300 -0.757 0.000 1.126 241 R CA 0.935 56.575 56.100 -0.767 0.000 0.963 241 R CB -0.615 29.041 30.300 -1.074 0.000 0.858 241 R HN 0.427 nan 8.270 nan 0.000 0.435 242 I N 0.805 120.890 120.570 -0.808 0.000 2.201 242 I HA -0.154 3.914 4.170 -0.170 0.000 0.233 242 I C 0.545 176.455 176.117 -0.345 0.000 1.067 242 I CA 0.333 61.186 61.300 -0.744 0.000 1.354 242 I CB -0.493 37.066 38.000 -0.736 0.000 1.108 242 I HN 0.069 nan 8.210 nan 0.000 0.411 243 R N 1.143 121.494 120.500 -0.249 0.000 1.869 243 R HA -0.116 4.122 4.340 -0.170 0.000 0.198 243 R C -2.394 173.858 176.300 -0.080 0.000 0.622 243 R CA 0.617 56.640 56.100 -0.129 0.000 0.411 243 R CB -2.887 27.337 30.300 -0.126 0.000 1.485 243 R HN 0.419 nan 8.270 nan 0.000 0.558 244 P HA 0.000 nan 4.420 nan 0.000 0.216 244 P CA 0.000 nan 63.100 nan 0.000 0.800 244 P CB 0.000 nan 31.700 nan 0.000 0.726