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 3ko3_1_D DATA FIRST_RESID 1 DATA SEQUENCE MRVVIQRVKG AILSVRKXXX XXXXKELEII SEIKNGLICF LGIHKNDTWE DATA SEQUENCE DALYIIRKCL NLRLWNNDNK TWDKNVKDLN YELLIVSQFT LFGNTKKGNK DATA SEQUENCE PDFHLAKEPN EALIFYNKII DEFKKQYNDD KIKIGKFGNY MNIDVTNDGP DATA SEQUENCE VTIYIDTHDI N 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 0.000 176.339 176.300 0.064 0.000 1.140 1 M CA 0.000 55.415 55.300 0.192 0.000 0.988 1 M CB 0.000 32.726 32.600 0.210 0.000 1.302 2 R N 1.033 121.588 120.500 0.092 0.000 2.604 2 R HA 0.974 5.313 4.340 -0.002 0.000 0.287 2 R C -0.948 175.343 176.300 -0.015 0.000 0.970 2 R CA -0.960 55.057 56.100 -0.137 0.000 0.946 2 R CB 2.459 32.614 30.300 -0.242 0.000 1.127 2 R HN 0.994 nan 8.270 nan 0.000 0.473 3 V N 2.528 122.367 119.914 -0.125 0.000 2.888 3 V HA 0.435 4.553 4.120 -0.002 0.000 0.309 3 V C -1.387 174.739 176.094 0.054 0.000 1.114 3 V CA -0.714 61.609 62.300 0.038 0.000 0.940 3 V CB 2.550 34.415 31.823 0.069 0.000 1.021 3 V HN 0.462 nan 8.190 nan 0.000 0.426 4 V N 7.326 127.369 119.914 0.214 0.000 2.349 4 V HA 0.503 4.621 4.120 -0.002 0.000 0.284 4 V C -0.128 176.129 176.094 0.271 0.000 1.014 4 V CA -0.361 62.101 62.300 0.269 0.000 0.826 4 V CB 1.452 33.447 31.823 0.286 0.000 1.009 4 V HN 0.670 nan 8.190 nan 0.000 0.431 5 I N 5.272 125.939 120.570 0.161 0.000 2.325 5 I HA 0.431 4.599 4.170 -0.002 0.000 0.291 5 I C 0.060 176.239 176.117 0.104 0.000 1.019 5 I CA -0.196 61.167 61.300 0.105 0.000 1.302 5 I CB 0.864 38.901 38.000 0.061 0.000 1.401 5 I HN 0.533 nan 8.210 nan 0.000 0.485 6 Q N 5.898 125.754 119.800 0.094 0.000 2.340 6 Q HA 0.453 4.792 4.340 -0.002 0.000 0.268 6 Q C -0.630 175.378 176.000 0.013 0.000 1.031 6 Q CA -0.929 54.921 55.803 0.080 0.000 0.804 6 Q CB 3.098 31.937 28.738 0.168 0.000 1.286 6 Q HN 0.504 nan 8.270 nan 0.000 0.448 7 R N 1.899 122.372 120.500 -0.045 0.000 2.347 7 R HA 0.341 4.680 4.340 -0.002 0.000 0.304 7 R C -0.449 175.839 176.300 -0.021 0.000 1.072 7 R CA -0.174 55.857 56.100 -0.115 0.000 0.980 7 R CB 0.502 30.611 30.300 -0.318 0.000 0.986 7 R HN 0.515 nan 8.270 nan 0.000 0.448 8 V N 1.445 121.383 119.914 0.039 0.000 2.960 8 V HA 0.453 4.571 4.120 -0.002 0.000 0.315 8 V C 0.223 176.333 176.094 0.027 0.000 1.087 8 V CA -0.835 61.482 62.300 0.030 0.000 0.982 8 V CB 2.220 34.051 31.823 0.013 0.000 1.039 8 V HN 0.766 nan 8.190 nan 0.000 0.437 9 K N 1.583 121.983 120.400 0.001 0.000 2.314 9 K HA 0.572 4.890 4.320 -0.002 0.000 0.198 9 K C 0.647 177.215 176.600 -0.054 0.000 1.045 9 K CA 1.037 57.306 56.287 -0.029 0.000 0.988 9 K CB 0.376 32.870 32.500 -0.009 0.000 0.783 9 K HN 1.231 nan 8.250 nan 0.000 0.484 10 G N -1.198 107.582 108.800 -0.032 0.000 2.328 10 G HA2 0.588 4.546 3.960 -0.002 0.000 0.295 10 G HA3 0.588 4.546 3.960 -0.002 0.000 0.295 10 G C -1.911 172.978 174.900 -0.018 0.000 1.413 10 G CA -0.312 44.768 45.100 -0.033 0.000 0.817 10 G HN 0.107 nan 8.290 nan 0.000 0.546 11 A N -0.498 122.311 122.820 -0.019 0.000 2.565 11 A HA 0.715 5.034 4.320 -0.002 0.000 0.298 11 A C -1.410 176.165 177.584 -0.014 0.000 1.062 11 A CA -0.477 51.551 52.037 -0.013 0.000 0.723 11 A CB 0.878 19.864 19.000 -0.024 0.000 1.282 11 A HN 1.097 nan 8.150 nan 0.000 0.400 12 I N 2.089 122.655 120.570 -0.007 0.000 2.406 12 I HA 0.486 4.655 4.170 -0.002 0.000 0.290 12 I C -0.666 175.446 176.117 -0.007 0.000 0.999 12 I CA -0.616 60.680 61.300 -0.006 0.000 1.124 12 I CB 1.897 39.897 38.000 -0.000 0.000 1.289 12 I HN 0.648 nan 8.210 nan 0.000 0.441 13 L N 6.002 127.218 121.223 -0.012 0.000 2.305 13 L HA 0.561 4.900 4.340 -0.002 0.000 0.284 13 L C -0.534 176.328 176.870 -0.013 0.000 1.013 13 L CA 0.228 55.057 54.840 -0.018 0.000 0.819 13 L CB 1.216 43.262 42.059 -0.022 0.000 1.227 13 L HN 0.594 nan 8.230 nan 0.000 0.417 14 S N 3.115 118.804 115.700 -0.019 0.000 2.648 14 S HA 0.796 5.265 4.470 -0.002 0.000 0.305 14 S C -0.789 173.807 174.600 -0.006 0.000 1.094 14 S CA -0.587 57.612 58.200 -0.002 0.000 0.983 14 S CB 2.183 65.393 63.200 0.016 0.000 1.101 14 S HN 0.548 nan 8.310 nan 0.000 0.514 15 V N -0.602 119.328 119.914 0.027 0.000 3.074 15 V HA 0.656 4.774 4.120 -0.002 0.000 0.314 15 V C -0.619 175.532 176.094 0.094 0.000 1.117 15 V CA -1.308 61.026 62.300 0.057 0.000 1.014 15 V CB 1.400 33.252 31.823 0.048 0.000 1.057 15 V HN 0.774 nan 8.190 nan 0.000 0.438 16 R N 3.194 123.780 120.500 0.144 0.000 2.347 16 R HA 0.439 4.778 4.340 -0.002 0.000 0.304 16 R C -0.102 176.238 176.300 0.067 0.000 1.072 16 R CA 0.147 56.316 56.100 0.115 0.000 0.980 16 R CB 0.494 30.865 30.300 0.118 0.000 0.986 16 R HN 1.032 nan 8.270 nan 0.000 0.448 26 E N 0.662 120.874 120.200 0.021 0.000 2.307 26 E HA 0.237 4.586 4.350 -0.002 0.000 0.195 26 E C 0.076 176.700 176.600 0.039 0.000 0.975 26 E CA -0.054 56.362 56.400 0.026 0.000 0.878 26 E CB 0.637 30.350 29.700 0.022 0.000 0.845 26 E HN 0.157 nan 8.360 nan 0.000 0.488 27 L N 1.685 122.933 121.223 0.041 0.000 2.350 27 L HA 0.255 4.594 4.340 -0.002 0.000 0.275 27 L C 0.046 176.938 176.870 0.037 0.000 1.099 27 L CA -0.046 54.823 54.840 0.049 0.000 0.808 27 L CB 1.216 43.305 42.059 0.050 0.000 1.149 27 L HN 0.010 nan 8.230 nan 0.000 0.442 28 E N 4.182 124.405 120.200 0.038 0.000 2.216 28 E HA 0.337 4.686 4.350 -0.002 0.000 0.260 28 E C -0.845 175.770 176.600 0.024 0.000 0.880 28 E CA -0.728 55.689 56.400 0.029 0.000 0.765 28 E CB 1.574 31.292 29.700 0.029 0.000 1.174 28 E HN 0.465 nan 8.360 nan 0.000 0.417 29 I N 5.802 126.382 120.570 0.018 0.000 2.710 29 I HA -0.029 4.139 4.170 -0.002 0.000 0.286 29 I C 1.460 177.585 176.117 0.014 0.000 1.181 29 I CA 0.560 61.867 61.300 0.013 0.000 1.430 29 I CB 0.579 38.584 38.000 0.009 0.000 1.367 29 I HN 0.649 nan 8.210 nan 0.000 0.577 30 I N 1.669 122.246 120.570 0.011 0.000 4.227 30 I HA 0.367 4.535 4.170 -0.002 0.000 0.334 30 I C 0.350 176.474 176.117 0.012 0.000 1.341 30 I CA 0.064 61.373 61.300 0.015 0.000 1.123 30 I CB 0.817 38.831 38.000 0.022 0.000 1.097 30 I HN 0.474 nan 8.210 nan 0.000 0.399 31 S N 0.965 116.668 115.700 0.005 0.000 2.580 31 S HA 0.513 4.982 4.470 -0.002 0.000 0.281 31 S C -1.731 172.864 174.600 -0.007 0.000 1.129 31 S CA -0.437 57.763 58.200 -0.000 0.000 0.862 31 S CB 1.173 64.374 63.200 0.002 0.000 1.090 31 S HN 0.591 nan 8.310 nan 0.000 0.451 32 E N 3.036 123.228 120.200 -0.012 0.000 2.401 32 E HA 0.770 5.119 4.350 -0.002 0.000 0.280 32 E C -1.091 175.497 176.600 -0.020 0.000 1.039 32 E CA -1.138 55.252 56.400 -0.015 0.000 0.814 32 E CB 1.546 31.239 29.700 -0.010 0.000 1.275 32 E HN 0.866 nan 8.360 nan 0.000 0.448 33 I N -2.327 118.229 120.570 -0.024 0.000 2.908 33 I HA 0.534 4.703 4.170 -0.002 0.000 0.300 33 I C -0.730 175.366 176.117 -0.035 0.000 1.385 33 I CA -1.192 60.091 61.300 -0.027 0.000 1.004 33 I CB 2.195 40.177 38.000 -0.030 0.000 1.309 33 I HN 0.415 nan 8.210 nan 0.000 0.449 34 K N 2.086 122.458 120.400 -0.046 0.000 2.851 34 K HA 0.354 4.672 4.320 -0.002 0.000 0.321 34 K C -0.050 176.467 176.600 -0.138 0.000 0.977 34 K CA -0.743 55.500 56.287 -0.074 0.000 1.366 34 K CB -0.119 32.340 32.500 -0.068 0.000 1.524 34 K HN 0.647 nan 8.250 nan 0.000 0.683 35 N N 0.747 119.278 118.700 -0.283 0.000 2.345 35 N HA 0.040 4.779 4.740 -0.002 0.000 0.243 35 N C 0.505 175.760 175.510 -0.425 0.000 1.246 35 N CA 0.912 53.643 53.050 -0.531 0.000 0.863 35 N CB 0.539 38.210 38.487 -1.360 0.000 1.096 35 N HN 0.723 nan 8.380 nan 0.000 0.446 36 G N 0.357 109.098 108.800 -0.099 0.000 2.553 36 G HA2 0.218 4.176 3.960 -0.002 0.000 0.106 36 G HA3 0.218 4.176 3.960 -0.002 0.000 0.106 36 G C -1.771 173.347 174.900 0.364 0.000 1.126 36 G CA -0.714 44.519 45.100 0.221 0.000 1.075 36 G HN 0.397 nan 8.290 nan 0.000 0.472 37 L N 0.585 121.933 121.223 0.208 0.000 2.401 37 L HA 0.707 5.046 4.340 -0.002 0.000 0.266 37 L C -0.772 176.085 176.870 -0.022 0.000 0.991 37 L CA -0.782 54.123 54.840 0.108 0.000 0.818 37 L CB 2.569 44.706 42.059 0.129 0.000 1.321 37 L HN 0.612 nan 8.230 nan 0.000 0.413 38 I N 1.893 122.411 120.570 -0.086 0.000 2.330 38 I HA 0.360 4.529 4.170 -0.002 0.000 0.289 38 I C -0.740 175.189 176.117 -0.313 0.000 1.001 38 I CA -0.176 60.966 61.300 -0.264 0.000 1.193 38 I CB 0.656 38.431 38.000 -0.375 0.000 1.345 38 I HN 0.635 nan 8.210 nan 0.000 0.461 39 C N 7.618 126.746 119.300 -0.288 0.000 2.265 39 C HA 0.432 4.891 4.460 -0.002 0.000 0.332 39 C C -0.264 174.600 174.990 -0.210 0.000 1.248 39 C CA -0.560 58.368 59.018 -0.149 0.000 1.727 39 C CB -0.752 26.957 27.740 -0.050 0.000 2.348 39 C HN 0.539 nan 8.230 nan 0.000 0.519 40 F N 3.877 123.874 119.950 0.077 0.000 2.391 40 F HA 0.545 5.071 4.527 -0.002 0.000 0.359 40 F C 0.084 175.959 175.800 0.124 0.000 1.122 40 F CA -0.597 57.456 58.000 0.089 0.000 1.120 40 F CB 0.761 39.793 39.000 0.053 0.000 1.142 40 F HN 0.364 nan 8.300 nan 0.000 0.483 41 L N 3.811 125.235 121.223 0.335 0.000 2.372 41 L HA 0.793 5.132 4.340 -0.002 0.000 0.274 41 L C -0.276 176.816 176.870 0.371 0.000 0.988 41 L CA -0.216 54.819 54.840 0.325 0.000 0.833 41 L CB 1.442 43.707 42.059 0.343 0.000 1.236 41 L HN 0.560 nan 8.230 nan 0.000 0.410 42 G N 5.959 114.981 108.800 0.371 0.000 2.332 42 G HA2 0.567 4.526 3.960 -0.002 0.000 0.310 42 G HA3 0.567 4.526 3.960 -0.002 0.000 0.310 42 G C -0.656 174.655 174.900 0.685 0.000 1.123 42 G CA -0.512 44.909 45.100 0.535 0.000 0.873 42 G HN 0.611 nan 8.290 nan 0.000 0.460 43 I N 3.009 123.846 120.570 0.445 0.000 2.312 43 I HA 0.169 4.338 4.170 -0.002 0.000 0.290 43 I C 0.439 176.389 176.117 -0.278 0.000 1.008 43 I CA -0.875 60.528 61.300 0.172 0.000 1.226 43 I CB 1.032 39.128 38.000 0.160 0.000 1.371 43 I HN 0.466 nan 8.210 nan 0.000 0.468 44 H N 6.375 125.178 119.070 -0.445 0.000 2.679 44 H HA 0.081 4.635 4.556 -0.002 0.000 0.369 44 H C 0.742 175.813 175.328 -0.428 0.000 1.178 44 H CA 0.629 56.235 56.048 -0.737 0.000 1.419 44 H CB 1.313 30.932 29.762 -0.239 0.000 1.458 44 H HN 0.571 nan 8.280 nan 0.000 0.605 45 K N 1.704 121.890 120.400 -0.357 0.000 2.209 45 K HA -0.068 4.250 4.320 -0.002 0.000 0.204 45 K C 0.269 176.884 176.600 0.025 0.000 1.048 45 K CA 1.127 57.320 56.287 -0.156 0.000 0.940 45 K CB 0.277 32.658 32.500 -0.199 0.000 0.729 45 K HN 0.537 nan 8.250 nan 0.000 0.451 46 N N 1.140 119.992 118.700 0.253 0.000 2.351 46 N HA 0.032 4.771 4.740 -0.002 0.000 0.254 46 N C -1.064 174.465 175.510 0.032 0.000 1.241 46 N CA -0.113 52.991 53.050 0.091 0.000 0.883 46 N CB 0.686 39.217 38.487 0.073 0.000 1.202 46 N HN 0.053 nan 8.380 nan 0.000 0.512 47 D N 1.914 122.309 120.400 -0.009 0.000 2.443 47 D HA 0.026 4.665 4.640 -0.002 0.000 0.239 47 D C 1.050 177.411 176.300 0.102 0.000 1.136 47 D CA 0.765 54.771 54.000 0.009 0.000 0.879 47 D CB 1.357 42.080 40.800 -0.127 0.000 1.195 47 D HN 0.238 nan 8.370 nan 0.000 0.443 48 T N -1.279 113.420 114.554 0.243 0.000 2.922 48 T HA 0.154 4.503 4.350 -0.002 0.000 0.281 48 T C 1.117 176.128 174.700 0.518 0.000 1.005 48 T CA -0.910 61.394 62.100 0.340 0.000 0.982 48 T CB 1.058 70.050 68.868 0.206 0.000 1.158 48 T HN 0.568 nan 8.240 nan 0.000 0.566 49 W N 0.387 121.818 121.300 0.218 0.000 2.467 49 W HA -0.032 4.626 4.660 -0.003 0.000 0.275 49 W C 1.410 177.974 176.519 0.075 0.000 1.239 49 W CA 0.756 58.154 57.345 0.089 0.000 1.266 49 W CB 0.114 29.577 29.460 0.006 0.000 1.112 49 W HN 0.737 nan 8.180 nan 0.000 0.576 50 E N 0.563 120.819 120.200 0.094 0.000 2.106 50 E HA -0.188 4.161 4.350 -0.002 0.000 0.192 50 E C 1.571 178.164 176.600 -0.010 0.000 0.984 50 E CA 1.282 57.683 56.400 0.001 0.000 0.806 50 E CB -0.600 29.134 29.700 0.056 0.000 0.750 50 E HN 0.404 nan 8.360 nan 0.000 0.458 51 D N 0.879 121.316 120.400 0.061 0.000 2.084 51 D HA -0.130 4.509 4.640 -0.002 0.000 0.194 51 D C 1.915 178.235 176.300 0.033 0.000 0.990 51 D CA 1.490 55.545 54.000 0.091 0.000 0.826 51 D CB -0.090 40.815 40.800 0.174 0.000 0.971 51 D HN 0.115 nan 8.370 nan 0.000 0.453 52 A N 1.337 124.126 122.820 -0.051 0.000 1.873 52 A HA -0.190 4.129 4.320 -0.002 0.000 0.218 52 A C 2.447 179.715 177.584 -0.526 0.000 1.193 52 A CA 1.213 53.053 52.037 -0.328 0.000 0.629 52 A CB -1.017 17.497 19.000 -0.810 0.000 0.826 52 A HN 0.206 nan 8.150 nan 0.000 0.447 53 L N -2.420 118.393 121.223 -0.683 0.000 2.131 53 L HA -0.200 4.139 4.340 -0.002 0.000 0.210 53 L C 2.553 179.248 176.870 -0.291 0.000 1.092 53 L CA 1.679 56.186 54.840 -0.554 0.000 0.759 53 L CB -0.441 41.322 42.059 -0.493 0.000 0.903 53 L HN 0.628 nan 8.230 nan 0.000 0.435 54 Y N 0.183 120.334 120.300 -0.248 0.000 2.163 54 Y HA -0.265 4.284 4.550 -0.002 0.000 0.288 54 Y C 2.455 178.267 175.900 -0.147 0.000 1.136 54 Y CA 1.391 59.397 58.100 -0.157 0.000 1.147 54 Y CB 0.110 38.511 38.460 -0.100 0.000 0.987 54 Y HN -0.041 nan 8.280 nan 0.000 0.509 55 I N 0.515 121.074 120.570 -0.019 0.000 2.091 55 I HA -0.360 3.809 4.170 -0.002 0.000 0.239 55 I C 2.471 178.485 176.117 -0.171 0.000 1.061 55 I CA 1.775 63.050 61.300 -0.041 0.000 1.317 55 I CB -1.442 36.582 38.000 0.040 0.000 1.031 55 I HN 0.316 nan 8.210 nan 0.000 0.401 56 I N 0.095 120.456 120.570 -0.350 0.000 2.145 56 I HA -0.353 3.815 4.170 -0.002 0.000 0.244 56 I C 2.863 178.740 176.117 -0.399 0.000 1.075 56 I CA 1.444 62.361 61.300 -0.639 0.000 1.332 56 I CB -0.442 37.032 38.000 -0.876 0.000 1.033 56 I HN 0.226 nan 8.210 nan 0.000 0.410 57 R N 0.639 120.927 120.500 -0.355 0.000 2.091 57 R HA -0.176 4.162 4.340 -0.002 0.000 0.238 57 R C 2.344 178.497 176.300 -0.245 0.000 1.136 57 R CA 1.375 57.299 56.100 -0.293 0.000 0.959 57 R CB -0.013 30.091 30.300 -0.326 0.000 0.856 57 R HN 0.282 nan 8.270 nan 0.000 0.437 58 K N -0.109 120.114 120.400 -0.295 0.000 2.031 58 K HA -0.078 4.240 4.320 -0.002 0.000 0.205 58 K C 2.190 178.753 176.600 -0.062 0.000 1.049 58 K CA 1.108 57.269 56.287 -0.211 0.000 0.939 58 K CB -0.496 31.839 32.500 -0.274 0.000 0.717 58 K HN 0.270 nan 8.250 nan 0.000 0.438 59 C N 1.249 120.554 119.300 0.009 0.000 2.410 59 C HA -0.069 4.389 4.460 -0.002 0.000 0.281 59 C C 2.720 177.793 174.990 0.137 0.000 1.318 59 C CA 0.613 59.710 59.018 0.131 0.000 1.776 59 C CB -0.971 26.960 27.740 0.319 0.000 1.942 59 C HN 0.349 nan 8.230 nan 0.000 0.508 60 L N 0.204 121.468 121.223 0.069 0.000 2.249 60 L HA 0.035 4.374 4.340 -0.002 0.000 0.207 60 L C 2.003 178.846 176.870 -0.046 0.000 1.090 60 L CA 1.102 55.943 54.840 0.001 0.000 0.802 60 L CB -0.331 41.700 42.059 -0.047 0.000 0.947 60 L HN 0.455 nan 8.230 nan 0.000 0.453 61 N N -0.834 117.841 118.700 -0.041 0.000 2.227 61 N HA 0.167 4.906 4.740 -0.002 0.000 0.196 61 N C 0.413 175.929 175.510 0.011 0.000 1.142 61 N CA -0.102 52.927 53.050 -0.035 0.000 0.887 61 N CB 1.060 39.507 38.487 -0.066 0.000 1.022 61 N HN 0.164 nan 8.380 nan 0.000 0.500 62 L N 2.324 123.561 121.223 0.024 0.000 2.601 62 L HA 0.006 4.345 4.340 -0.002 0.000 0.277 62 L C 0.430 177.382 176.870 0.135 0.000 1.219 62 L CA 0.339 55.212 54.840 0.054 0.000 0.915 62 L CB 0.287 42.369 42.059 0.038 0.000 1.160 62 L HN -0.164 nan 8.230 nan 0.000 0.494 63 R N 4.940 125.529 120.500 0.149 0.000 2.612 63 R HA 0.176 4.515 4.340 -0.002 0.000 0.273 63 R C 0.384 176.875 176.300 0.319 0.000 1.376 63 R CA 0.043 56.279 56.100 0.227 0.000 1.171 63 R CB 0.097 30.509 30.300 0.188 0.000 1.151 63 R HN 0.582 nan 8.270 nan 0.000 0.560 64 L N 1.286 122.687 121.223 0.297 0.000 2.700 64 L HA 0.297 4.636 4.340 -0.002 0.000 0.234 64 L C 0.101 176.854 176.870 -0.194 0.000 1.156 64 L CA -0.229 54.692 54.840 0.135 0.000 0.946 64 L CB 0.127 42.089 42.059 -0.161 0.000 1.216 64 L HN 0.428 nan 8.230 nan 0.000 0.493 65 W N -0.274 121.060 121.300 0.056 0.000 2.929 65 W HA 0.374 5.033 4.660 -0.001 0.000 0.345 65 W C -0.296 176.146 176.519 -0.127 0.000 1.151 65 W CA -0.665 56.652 57.345 -0.047 0.000 1.111 65 W CB 1.742 31.219 29.460 0.028 0.000 1.449 65 W HN -0.127 nan 8.180 nan 0.000 0.572 66 N N 0.793 119.548 118.700 0.091 0.000 2.502 66 N HA 0.239 4.978 4.740 -0.002 0.000 0.280 66 N C -1.111 174.419 175.510 0.034 0.000 1.223 66 N CA -0.560 52.473 53.050 -0.028 0.000 0.966 66 N CB 0.808 39.231 38.487 -0.108 0.000 1.203 66 N HN 0.330 nan 8.380 nan 0.000 0.565 67 N N 0.165 118.865 118.700 0.000 0.000 2.690 67 N HA 0.166 4.905 4.740 -0.002 0.000 0.255 67 N C -1.071 174.435 175.510 -0.007 0.000 1.195 67 N CA -0.292 52.759 53.050 0.002 0.000 0.790 67 N CB 0.305 38.794 38.487 0.003 0.000 1.216 67 N HN 0.356 nan 8.380 nan 0.000 0.528 68 D N 0.275 120.671 120.400 -0.006 0.000 3.584 68 D HA -0.391 4.248 4.640 -0.002 0.000 0.153 68 D C 0.968 177.258 176.300 -0.017 0.000 0.949 68 D CA 1.046 55.041 54.000 -0.009 0.000 1.011 68 D CB -0.420 40.376 40.800 -0.007 0.000 0.476 68 D HN 0.484 nan 8.370 nan 0.000 0.460 69 N N 1.129 119.822 118.700 -0.012 0.000 2.064 69 N HA -0.198 4.541 4.740 -0.002 0.000 0.200 69 N C 0.835 176.335 175.510 -0.017 0.000 1.028 69 N CA 1.396 54.439 53.050 -0.011 0.000 0.880 69 N CB -0.160 38.325 38.487 -0.003 0.000 1.062 69 N HN 0.354 nan 8.380 nan 0.000 0.454 70 K N 1.363 121.756 120.400 -0.012 0.000 2.172 70 K HA 0.128 4.447 4.320 -0.002 0.000 0.276 70 K C -0.485 176.089 176.600 -0.042 0.000 1.013 70 K CA -0.311 55.972 56.287 -0.007 0.000 0.913 70 K CB 0.976 33.487 32.500 0.019 0.000 1.055 70 K HN 0.049 nan 8.250 nan 0.000 0.461 71 T N 0.525 115.035 114.554 -0.073 0.000 2.874 71 T HA 0.203 4.551 4.350 -0.002 0.000 0.281 71 T C -0.521 174.110 174.700 -0.114 0.000 0.994 71 T CA -0.648 61.288 62.100 -0.273 0.000 1.015 71 T CB 0.089 68.706 68.868 -0.418 0.000 1.028 71 T HN 0.781 nan 8.240 nan 0.000 0.523 72 W N 0.241 121.561 121.300 0.033 0.000 6.880 72 W HA -0.125 4.533 4.660 -0.002 0.000 0.423 72 W C 0.235 176.782 176.519 0.048 0.000 1.695 72 W CA 0.659 58.021 57.345 0.030 0.000 1.126 72 W CB -1.579 27.886 29.460 0.008 0.000 2.925 72 W HN 0.951 nan 8.180 nan 0.000 1.530 73 D N -0.498 120.009 120.400 0.178 0.000 2.497 73 D HA 0.088 4.726 4.640 -0.002 0.000 0.256 73 D C 0.233 176.602 176.300 0.115 0.000 1.273 73 D CA 0.353 54.428 54.000 0.124 0.000 0.812 73 D CB 0.436 41.278 40.800 0.068 0.000 1.190 73 D HN -0.131 nan 8.370 nan 0.000 0.524 74 K N 0.816 121.323 120.400 0.178 0.000 2.525 74 K HA 0.319 4.637 4.320 -0.002 0.000 0.254 74 K C -0.857 175.907 176.600 0.273 0.000 0.934 74 K CA -0.700 55.673 56.287 0.144 0.000 0.802 74 K CB 1.779 34.313 32.500 0.057 0.000 1.295 74 K HN 0.134 nan 8.250 nan 0.000 0.433 75 N N -0.615 118.178 118.700 0.155 0.000 2.447 75 N HA 0.130 4.869 4.740 -0.002 0.000 0.271 75 N C 0.982 176.533 175.510 0.069 0.000 1.226 75 N CA -0.703 52.476 53.050 0.215 0.000 0.980 75 N CB 0.371 38.911 38.487 0.088 0.000 1.206 75 N HN 0.133 nan 8.380 nan 0.000 0.558 76 V N 0.193 120.214 119.914 0.178 0.000 2.324 76 V HA -0.283 3.836 4.120 -0.002 0.000 0.250 76 V C 1.905 177.868 176.094 -0.218 0.000 1.060 76 V CA 2.002 64.293 62.300 -0.015 0.000 1.042 76 V CB -0.702 31.241 31.823 0.200 0.000 0.650 76 V HN 0.721 nan 8.190 nan 0.000 0.450 77 K N -0.698 119.512 120.400 -0.317 0.000 2.057 77 K HA -0.143 4.176 4.320 -0.002 0.000 0.206 77 K C 1.891 178.367 176.600 -0.207 0.000 1.050 77 K CA 1.544 57.595 56.287 -0.392 0.000 0.935 77 K CB -0.396 31.794 32.500 -0.517 0.000 0.715 77 K HN 0.489 nan 8.250 nan 0.000 0.439 78 D N 1.216 121.491 120.400 -0.208 0.000 2.149 78 D HA -0.175 4.464 4.640 -0.002 0.000 0.194 78 D C 1.643 177.771 176.300 -0.286 0.000 1.001 78 D CA 1.322 55.207 54.000 -0.192 0.000 0.849 78 D CB -0.090 40.620 40.800 -0.150 0.000 0.939 78 D HN 0.158 nan 8.370 nan 0.000 0.449 79 L N -0.355 120.564 121.223 -0.507 0.000 2.592 79 L HA 0.108 4.447 4.340 -0.002 0.000 0.227 79 L C 0.330 176.812 176.870 -0.647 0.000 1.127 79 L CA -0.122 54.246 54.840 -0.788 0.000 0.884 79 L CB -0.293 40.819 42.059 -1.579 0.000 1.065 79 L HN -0.065 nan 8.230 nan 0.000 0.457 80 N N -1.049 117.465 118.700 -0.308 0.000 2.735 80 N HA -0.249 4.489 4.740 -0.002 0.000 0.248 80 N C -0.357 175.194 175.510 0.069 0.000 1.083 80 N CA 0.433 53.464 53.050 -0.031 0.000 0.703 80 N CB -0.966 37.496 38.487 -0.041 0.000 1.005 80 N HN 0.167 nan 8.380 nan 0.000 0.550 81 Y N 0.461 120.732 120.300 -0.048 0.000 2.344 81 Y HA 0.476 5.026 4.550 -0.001 0.000 0.330 81 Y C 1.349 177.299 175.900 0.083 0.000 1.330 81 Y CA -0.704 57.356 58.100 -0.067 0.000 1.479 81 Y CB 0.480 38.784 38.460 -0.259 0.000 1.428 81 Y HN 0.123 nan 8.280 nan 0.000 0.544 82 E N -0.000 120.338 120.200 0.230 0.000 2.249 82 E HA 0.626 4.975 4.350 -0.002 0.000 0.263 82 E C -1.577 175.100 176.600 0.127 0.000 0.950 82 E CA -0.831 55.661 56.400 0.153 0.000 0.827 82 E CB 1.892 31.623 29.700 0.052 0.000 1.220 82 E HN 0.259 nan 8.360 nan 0.000 0.411 83 L N 1.788 123.047 121.223 0.061 0.000 2.385 83 L HA 0.369 4.708 4.340 -0.002 0.000 0.273 83 L C -1.499 175.294 176.870 -0.127 0.000 0.990 83 L CA -0.717 54.100 54.840 -0.038 0.000 0.821 83 L CB 1.586 43.584 42.059 -0.101 0.000 1.279 83 L HN 0.308 nan 8.230 nan 0.000 0.412 84 L N 5.606 126.741 121.223 -0.148 0.000 2.295 84 L HA 0.552 4.891 4.340 -0.002 0.000 0.281 84 L C -0.929 175.810 176.870 -0.217 0.000 1.018 84 L CA -0.239 54.504 54.840 -0.161 0.000 0.841 84 L CB 0.757 42.735 42.059 -0.136 0.000 1.218 84 L HN 0.288 nan 8.230 nan 0.000 0.424 85 I N 6.759 127.212 120.570 -0.196 0.000 2.297 85 I HA 0.366 4.535 4.170 -0.002 0.000 0.291 85 I C -0.177 175.996 176.117 0.094 0.000 1.033 85 I CA -0.467 60.748 61.300 -0.142 0.000 1.253 85 I CB 1.081 38.905 38.000 -0.293 0.000 1.396 85 I HN 0.204 nan 8.210 nan 0.000 0.476 86 V N 4.654 124.606 119.914 0.064 0.000 2.555 86 V HA 0.415 4.534 4.120 -0.002 0.000 0.302 86 V C 0.380 176.637 176.094 0.273 0.000 1.038 86 V CA -0.735 61.654 62.300 0.148 0.000 0.887 86 V CB 1.956 33.775 31.823 -0.007 0.000 0.991 86 V HN 0.807 nan 8.190 nan 0.000 0.434 87 S N 3.385 119.229 115.700 0.240 0.000 2.499 87 S HA 0.527 4.995 4.470 -0.002 0.000 0.279 87 S C -0.480 174.215 174.600 0.159 0.000 1.219 87 S CA -0.346 58.013 58.200 0.264 0.000 1.062 87 S CB 1.043 64.363 63.200 0.200 0.000 0.978 87 S HN 0.765 nan 8.310 nan 0.000 0.489 88 Q N 4.348 124.281 119.800 0.223 0.000 2.891 88 Q HA 0.333 4.672 4.340 -0.002 0.000 0.242 88 Q C 0.200 176.263 176.000 0.106 0.000 0.959 88 Q CA -0.598 55.265 55.803 0.100 0.000 0.707 88 Q CB 0.168 28.980 28.738 0.123 0.000 1.283 88 Q HN 0.830 nan 8.270 nan 0.000 0.480 89 F N 0.263 120.247 119.950 0.057 0.000 2.216 89 F HA -0.100 4.425 4.527 -0.002 0.000 0.300 89 F C 1.846 177.751 175.800 0.176 0.000 1.085 89 F CA 1.367 59.436 58.000 0.114 0.000 1.326 89 F CB -0.981 37.991 39.000 -0.047 0.000 1.027 89 F HN 0.442 nan 8.300 nan 0.000 0.497 90 T N -0.330 113.664 114.554 -0.933 0.000 2.848 90 T HA -0.220 4.129 4.350 -0.002 0.000 0.269 90 T C 1.760 176.470 174.700 0.017 0.000 1.081 90 T CA 1.576 63.414 62.100 -0.437 0.000 1.125 90 T CB -1.141 67.381 68.868 -0.576 0.000 0.848 90 T HN 0.556 nan 8.240 nan 0.000 0.503 91 L N -1.016 120.202 121.223 -0.009 0.000 2.447 91 L HA 0.080 4.418 4.340 -0.002 0.000 0.225 91 L C 1.128 177.859 176.870 -0.232 0.000 1.148 91 L CA 1.039 55.833 54.840 -0.076 0.000 0.808 91 L CB -0.407 41.614 42.059 -0.062 0.000 0.928 91 L HN 0.327 nan 8.230 nan 0.000 0.448 92 F N -0.884 119.162 119.950 0.160 0.000 2.708 92 F HA 0.269 4.795 4.527 -0.002 0.000 0.300 92 F C 1.457 177.368 175.800 0.185 0.000 1.118 92 F CA -0.555 57.537 58.000 0.153 0.000 1.307 92 F CB 0.286 39.352 39.000 0.110 0.000 0.986 92 F HN -0.144 nan 8.300 nan 0.000 0.522 93 G N 1.619 110.580 108.800 0.269 0.000 2.439 93 G HA2 -0.014 3.945 3.960 -0.002 0.000 0.298 93 G HA3 -0.014 3.945 3.960 -0.002 0.000 0.298 93 G C -0.183 174.641 174.900 -0.127 0.000 1.044 93 G CA -0.341 44.694 45.100 -0.107 0.000 1.168 93 G HN 0.150 nan 8.290 nan 0.000 0.433 94 N N 1.485 120.111 118.700 -0.123 0.000 2.520 94 N HA 0.134 4.873 4.740 -0.002 0.000 0.273 94 N C 0.980 176.420 175.510 -0.118 0.000 1.155 94 N CA 0.301 53.309 53.050 -0.071 0.000 0.967 94 N CB 1.301 39.789 38.487 0.001 0.000 1.092 94 N HN 0.378 nan 8.380 nan 0.000 0.457 95 T N -0.411 114.093 114.554 -0.084 0.000 3.111 95 T HA 0.209 4.557 4.350 -0.002 0.000 0.284 95 T C 1.171 175.837 174.700 -0.056 0.000 0.983 95 T CA -0.335 61.715 62.100 -0.085 0.000 0.900 95 T CB 0.150 68.968 68.868 -0.085 0.000 1.132 95 T HN 0.443 nan 8.240 nan 0.000 0.531 96 K N 1.631 122.007 120.400 -0.040 0.000 2.089 96 K HA -0.129 4.190 4.320 -0.002 0.000 0.210 96 K C 0.820 177.405 176.600 -0.026 0.000 1.048 96 K CA 1.512 57.783 56.287 -0.026 0.000 0.926 96 K CB -0.157 32.336 32.500 -0.012 0.000 0.714 96 K HN 0.539 nan 8.250 nan 0.000 0.448 97 K N -0.266 120.117 120.400 -0.029 0.000 2.270 97 K HA 0.453 4.771 4.320 -0.002 0.000 0.255 97 K C 0.180 176.760 176.600 -0.032 0.000 0.936 97 K CA -0.149 56.123 56.287 -0.026 0.000 0.809 97 K CB 2.028 34.516 32.500 -0.020 0.000 1.131 97 K HN 0.141 nan 8.250 nan 0.000 0.427 98 G N 2.681 111.465 108.800 -0.027 0.000 2.569 98 G HA2 -0.346 3.613 3.960 -0.002 0.000 0.259 98 G HA3 -0.346 3.613 3.960 -0.002 0.000 0.259 98 G C -0.114 174.766 174.900 -0.032 0.000 1.263 98 G CA 0.255 45.340 45.100 -0.026 0.000 0.928 98 G HN 0.859 nan 8.290 nan 0.000 0.572 99 N N -0.377 118.305 118.700 -0.031 0.000 2.160 99 N HA 0.197 4.936 4.740 -0.002 0.000 0.226 99 N C 0.100 175.588 175.510 -0.037 0.000 1.256 99 N CA -0.071 52.959 53.050 -0.032 0.000 0.890 99 N CB 1.018 39.492 38.487 -0.021 0.000 1.116 99 N HN 0.458 nan 8.380 nan 0.000 0.517 100 K N 2.389 122.763 120.400 -0.044 0.000 2.281 100 K HA 0.342 4.661 4.320 -0.002 0.000 0.272 100 K C -2.682 173.845 176.600 -0.122 0.000 1.048 100 K CA -1.997 54.261 56.287 -0.048 0.000 0.898 100 K CB 0.974 33.462 32.500 -0.021 0.000 1.128 100 K HN -0.183 nan 8.250 nan 0.000 0.460 101 P HA -0.001 nan 4.420 nan 0.000 0.267 101 P C -1.187 175.702 177.300 -0.686 0.000 1.205 101 P CA -0.195 62.621 63.100 -0.474 0.000 0.765 101 P CB 0.616 31.935 31.700 -0.635 0.000 0.828 102 D N 1.912 122.033 120.400 -0.464 0.000 2.313 102 D HA 0.187 4.825 4.640 -0.002 0.000 0.239 102 D C -0.354 175.800 176.300 -0.243 0.000 1.142 102 D CA -0.229 53.613 54.000 -0.264 0.000 0.847 102 D CB 0.108 40.877 40.800 -0.052 0.000 1.082 102 D HN 0.161 nan 8.370 nan 0.000 0.480 103 F N 1.616 121.676 119.950 0.183 0.000 2.695 103 F HA 0.133 4.658 4.527 -0.002 0.000 0.303 103 F C 1.917 177.806 175.800 0.148 0.000 1.091 103 F CA -0.179 57.947 58.000 0.209 0.000 1.300 103 F CB -0.596 38.588 39.000 0.307 0.000 1.071 103 F HN 0.625 nan 8.300 nan 0.000 0.578 104 H N -0.028 119.149 119.070 0.177 0.000 2.460 104 H HA -0.145 4.410 4.556 -0.002 0.000 0.297 104 H C 1.443 176.776 175.328 0.009 0.000 1.103 104 H CA 1.822 57.922 56.048 0.085 0.000 1.292 104 H CB -0.549 29.243 29.762 0.050 0.000 1.376 104 H HN 0.341 nan 8.280 nan 0.000 0.531 105 L N 0.456 121.337 121.223 -0.569 0.000 2.622 105 L HA 0.197 4.535 4.340 -0.002 0.000 0.233 105 L C 1.399 177.840 176.870 -0.715 0.000 1.156 105 L CA -0.010 54.436 54.840 -0.658 0.000 0.866 105 L CB -0.341 41.450 42.059 -0.447 0.000 0.980 105 L HN 0.413 nan 8.230 nan 0.000 0.448 106 A N 0.601 123.189 122.820 -0.387 0.000 2.322 106 A HA 0.245 4.564 4.320 -0.002 0.000 0.269 106 A C 0.268 177.674 177.584 -0.298 0.000 1.094 106 A CA -0.362 51.431 52.037 -0.406 0.000 0.807 106 A CB 0.324 19.360 19.000 0.059 0.000 1.047 106 A HN 0.159 nan 8.150 nan 0.000 0.487 107 K N 1.568 121.803 120.400 -0.274 0.000 2.368 107 K HA 0.039 4.358 4.320 -0.002 0.000 0.282 107 K C 0.315 176.875 176.600 -0.066 0.000 1.035 107 K CA -0.249 55.943 56.287 -0.159 0.000 0.973 107 K CB 0.435 32.842 32.500 -0.154 0.000 0.957 107 K HN 0.764 nan 8.250 nan 0.000 0.474 108 E N 5.529 125.697 120.200 -0.052 0.000 2.608 108 E HA -0.072 4.277 4.350 -0.002 0.000 0.259 108 E C -1.805 174.805 176.600 0.016 0.000 0.951 108 E CA -1.172 55.212 56.400 -0.027 0.000 0.945 108 E CB 0.821 30.511 29.700 -0.017 0.000 0.916 108 E HN 0.474 nan 8.360 nan 0.000 0.477 109 P HA -0.232 nan 4.420 nan 0.000 0.219 109 P C 0.798 178.185 177.300 0.145 0.000 1.161 109 P CA 1.527 64.713 63.100 0.144 0.000 0.909 109 P CB 0.153 31.894 31.700 0.069 0.000 0.793 110 N N -0.517 118.223 118.700 0.066 0.000 2.069 110 N HA -0.169 4.570 4.740 -0.002 0.000 0.191 110 N C 1.578 177.097 175.510 0.014 0.000 1.031 110 N CA 1.388 54.458 53.050 0.033 0.000 0.852 110 N CB -0.649 37.851 38.487 0.023 0.000 1.018 110 N HN 0.408 nan 8.380 nan 0.000 0.423 111 E N -0.284 119.933 120.200 0.028 0.000 2.400 111 E HA 0.201 4.550 4.350 -0.002 0.000 0.195 111 E C 1.618 178.260 176.600 0.069 0.000 1.012 111 E CA 0.222 56.647 56.400 0.042 0.000 0.875 111 E CB 0.180 29.898 29.700 0.030 0.000 0.859 111 E HN 0.307 nan 8.360 nan 0.000 0.498 112 A N 1.163 124.020 122.820 0.062 0.000 1.968 112 A HA -0.104 4.214 4.320 -0.002 0.000 0.217 112 A C 2.073 179.645 177.584 -0.020 0.000 1.169 112 A CA 0.610 52.719 52.037 0.119 0.000 0.638 112 A CB -0.262 18.879 19.000 0.235 0.000 0.812 112 A HN 0.216 nan 8.150 nan 0.000 0.446 113 L N 0.724 121.773 121.223 -0.290 0.000 1.994 113 L HA -0.147 4.191 4.340 -0.002 0.000 0.208 113 L C 2.297 179.044 176.870 -0.205 0.000 1.071 113 L CA 2.486 56.916 54.840 -0.684 0.000 0.745 113 L CB -0.779 40.965 42.059 -0.525 0.000 0.892 113 L HN 0.562 nan 8.230 nan 0.000 0.431 114 I N -2.893 117.654 120.570 -0.038 0.000 2.315 114 I HA -0.193 3.975 4.170 -0.002 0.000 0.248 114 I C 2.344 178.531 176.117 0.118 0.000 1.117 114 I CA 1.593 62.913 61.300 0.033 0.000 1.404 114 I CB -0.953 37.066 38.000 0.031 0.000 1.071 114 I HN 0.190 nan 8.210 nan 0.000 0.419 115 F N 0.483 120.464 119.950 0.052 0.000 2.113 115 F HA -0.183 4.343 4.527 -0.002 0.000 0.297 115 F C 2.466 178.382 175.800 0.194 0.000 1.103 115 F CA 1.964 60.049 58.000 0.142 0.000 1.248 115 F CB -0.554 38.540 39.000 0.156 0.000 0.999 115 F HN 0.187 nan 8.300 nan 0.000 0.475 116 Y N 1.371 121.818 120.300 0.246 0.000 2.081 116 Y HA -0.347 4.201 4.550 -0.002 0.000 0.280 116 Y C 2.372 178.329 175.900 0.094 0.000 1.163 116 Y CA 2.326 60.527 58.100 0.168 0.000 1.135 116 Y CB -0.855 37.632 38.460 0.046 0.000 0.970 116 Y HN 0.017 nan 8.280 nan 0.000 0.498 117 N N 0.493 119.269 118.700 0.127 0.000 2.223 117 N HA -0.162 4.576 4.740 -0.002 0.000 0.185 117 N C 1.691 177.191 175.510 -0.016 0.000 1.016 117 N CA 1.525 54.597 53.050 0.038 0.000 0.863 117 N CB -0.277 38.244 38.487 0.057 0.000 0.983 117 N HN 0.478 nan 8.380 nan 0.000 0.429 118 K N 0.549 120.940 120.400 -0.015 0.000 2.057 118 K HA 0.010 4.329 4.320 -0.002 0.000 0.206 118 K C 2.074 178.740 176.600 0.111 0.000 1.050 118 K CA 0.678 56.950 56.287 -0.024 0.000 0.935 118 K CB -0.113 32.289 32.500 -0.164 0.000 0.715 118 K HN 0.146 nan 8.250 nan 0.000 0.439 119 I N 1.459 122.066 120.570 0.062 0.000 2.208 119 I HA -0.302 3.867 4.170 -0.002 0.000 0.245 119 I C 2.073 178.249 176.117 0.099 0.000 1.097 119 I CA 0.895 62.217 61.300 0.037 0.000 1.363 119 I CB -0.266 37.732 38.000 -0.004 0.000 1.051 119 I HN 0.128 nan 8.210 nan 0.000 0.413 120 I N 0.583 121.158 120.570 0.008 0.000 2.163 120 I HA -0.305 3.864 4.170 -0.002 0.000 0.243 120 I C 2.101 178.291 176.117 0.121 0.000 1.085 120 I CA 1.742 63.078 61.300 0.061 0.000 1.347 120 I CB -1.555 36.401 38.000 -0.074 0.000 1.044 120 I HN 0.266 nan 8.210 nan 0.000 0.408 121 D N 0.691 121.135 120.400 0.072 0.000 2.149 121 D HA -0.214 4.425 4.640 -0.002 0.000 0.198 121 D C 2.137 178.494 176.300 0.095 0.000 0.990 121 D CA 1.230 55.270 54.000 0.066 0.000 0.839 121 D CB -0.171 40.647 40.800 0.029 0.000 0.948 121 D HN 0.357 nan 8.370 nan 0.000 0.460 122 E N -0.370 119.902 120.200 0.119 0.000 2.107 122 E HA -0.086 4.262 4.350 -0.002 0.000 0.191 122 E C 1.737 178.344 176.600 0.010 0.000 0.982 122 E CA 0.522 56.969 56.400 0.078 0.000 0.809 122 E CB -0.371 29.385 29.700 0.094 0.000 0.756 122 E HN 0.152 nan 8.360 nan 0.000 0.459 123 F N 1.155 121.118 119.950 0.022 0.000 2.126 123 F HA -0.136 4.389 4.527 -0.003 0.000 0.299 123 F C 2.118 177.961 175.800 0.072 0.000 1.096 123 F CA 1.532 59.553 58.000 0.036 0.000 1.255 123 F CB -0.169 38.838 39.000 0.012 0.000 0.997 123 F HN 0.015 nan 8.300 nan 0.000 0.479 124 K N -0.134 120.405 120.400 0.231 0.000 2.025 124 K HA -0.182 4.137 4.320 -0.002 0.000 0.207 124 K C 2.165 178.824 176.600 0.099 0.000 1.049 124 K CA 1.308 57.670 56.287 0.126 0.000 0.933 124 K CB -0.257 32.285 32.500 0.071 0.000 0.714 124 K HN 0.094 nan 8.250 nan 0.000 0.438 125 K N 1.307 121.758 120.400 0.086 0.000 2.032 125 K HA -0.199 4.120 4.320 -0.002 0.000 0.209 125 K C 2.097 178.743 176.600 0.077 0.000 1.048 125 K CA 1.539 57.864 56.287 0.064 0.000 0.927 125 K CB 0.076 32.608 32.500 0.054 0.000 0.712 125 K HN 0.152 nan 8.250 nan 0.000 0.441 126 Q N -1.445 118.406 119.800 0.085 0.000 2.435 126 Q HA -0.134 4.205 4.340 -0.002 0.000 0.207 126 Q C 0.936 177.035 176.000 0.165 0.000 0.956 126 Q CA 0.835 56.684 55.803 0.076 0.000 0.917 126 Q CB 0.259 29.000 28.738 0.004 0.000 0.997 126 Q HN 0.346 nan 8.270 nan 0.000 0.497 127 Y N -0.694 119.632 120.300 0.043 0.000 3.224 127 Y HA 0.314 4.863 4.550 -0.003 0.000 0.184 127 Y C -0.383 175.538 175.900 0.034 0.000 0.891 127 Y CA 0.049 58.178 58.100 0.048 0.000 1.736 127 Y CB 0.987 39.502 38.460 0.090 0.000 1.411 127 Y HN -0.132 nan 8.280 nan 0.000 0.402 128 N N 1.075 119.747 118.700 -0.047 0.000 5.024 128 N HA -0.015 4.723 4.740 -0.002 0.000 0.160 128 N C -0.813 174.556 175.510 -0.235 0.000 1.071 128 N CA 0.315 53.197 53.050 -0.281 0.000 1.071 128 N CB 0.545 38.596 38.487 -0.727 0.000 1.562 128 N HN 0.307 nan 8.380 nan 0.000 0.985 129 D N 1.401 121.733 120.400 -0.114 0.000 2.154 129 D HA -0.169 4.470 4.640 -0.002 0.000 0.190 129 D C 0.770 177.011 176.300 -0.099 0.000 1.003 129 D CA 1.748 55.705 54.000 -0.073 0.000 0.849 129 D CB 0.345 41.118 40.800 -0.045 0.000 0.942 129 D HN 0.525 nan 8.370 nan 0.000 0.446 130 D N -0.656 119.667 120.400 -0.129 0.000 2.371 130 D HA -0.065 4.574 4.640 -0.002 0.000 0.221 130 D C 1.319 177.536 176.300 -0.138 0.000 0.986 130 D CA 0.452 54.385 54.000 -0.112 0.000 0.899 130 D CB 0.131 40.874 40.800 -0.096 0.000 0.902 130 D HN 0.241 nan 8.370 nan 0.000 0.530 131 K N 0.355 120.617 120.400 -0.230 0.000 2.374 131 K HA 0.138 4.456 4.320 -0.002 0.000 0.196 131 K C 0.368 176.918 176.600 -0.083 0.000 1.023 131 K CA -0.099 56.063 56.287 -0.208 0.000 1.103 131 K CB 1.299 33.500 32.500 -0.497 0.000 0.848 131 K HN 0.103 nan 8.250 nan 0.000 0.528 132 I N 1.866 122.389 120.570 -0.079 0.000 2.354 132 I HA 0.266 4.435 4.170 -0.002 0.000 0.286 132 I C -0.113 175.965 176.117 -0.065 0.000 1.007 132 I CA -1.053 60.203 61.300 -0.073 0.000 1.167 132 I CB 1.049 39.022 38.000 -0.045 0.000 1.320 132 I HN -0.280 nan 8.210 nan 0.000 0.458 133 K N 6.351 126.707 120.400 -0.073 0.000 2.123 133 K HA 0.797 5.115 4.320 -0.002 0.000 0.248 133 K C -0.229 176.353 176.600 -0.030 0.000 0.969 133 K CA -0.477 55.785 56.287 -0.041 0.000 0.882 133 K CB 2.375 34.853 32.500 -0.037 0.000 1.080 133 K HN 0.673 nan 8.250 nan 0.000 0.441 134 I N -2.990 117.594 120.570 0.024 0.000 3.279 134 I HA 0.773 4.942 4.170 -0.002 0.000 0.315 134 I C 0.051 176.226 176.117 0.096 0.000 1.187 134 I CA -1.055 60.306 61.300 0.102 0.000 0.953 134 I CB 1.984 40.095 38.000 0.185 0.000 1.279 134 I HN 0.558 nan 8.210 nan 0.000 0.465 135 G N 0.980 109.863 108.800 0.138 0.000 2.695 135 G HA2 0.410 4.369 3.960 -0.002 0.000 0.213 135 G HA3 0.410 4.369 3.960 -0.002 0.000 0.213 135 G C -0.992 173.961 174.900 0.088 0.000 1.406 135 G CA -0.659 44.484 45.100 0.073 0.000 1.049 135 G HN 0.752 nan 8.290 nan 0.000 0.573 136 K N 0.171 120.602 120.400 0.052 0.000 2.540 136 K HA 0.290 4.609 4.320 -0.002 0.000 0.218 136 K C -0.747 175.891 176.600 0.063 0.000 1.017 136 K CA -0.720 55.610 56.287 0.072 0.000 1.029 136 K CB 0.311 32.840 32.500 0.048 0.000 1.348 136 K HN 0.300 nan 8.250 nan 0.000 0.508 137 F N 2.617 122.516 119.950 -0.085 0.000 2.594 137 F HA -0.026 4.499 4.527 -0.002 0.000 0.384 137 F C 1.354 177.099 175.800 -0.092 0.000 1.060 137 F CA 2.181 60.075 58.000 -0.176 0.000 1.278 137 F CB 0.481 39.309 39.000 -0.286 0.000 0.977 137 F HN 0.854 nan 8.300 nan 0.000 0.576 138 G N 4.586 112.873 108.800 -0.854 0.000 2.366 138 G HA2 -0.333 3.625 3.960 -0.002 0.000 0.299 138 G HA3 -0.333 3.625 3.960 -0.002 0.000 0.299 138 G C -0.513 174.279 174.900 -0.180 0.000 1.020 138 G CA 0.364 45.146 45.100 -0.531 0.000 1.026 138 G HN 0.940 nan 8.290 nan 0.000 0.512 139 N N -1.218 117.407 118.700 -0.126 0.000 2.324 139 N HA 0.294 5.033 4.740 -0.002 0.000 0.285 139 N C -0.592 174.921 175.510 0.004 0.000 1.076 139 N CA -0.831 52.207 53.050 -0.020 0.000 0.864 139 N CB 1.705 40.194 38.487 0.003 0.000 1.632 139 N HN 0.187 nan 8.380 nan 0.000 0.478 140 Y N 2.502 122.787 120.300 -0.025 0.000 2.904 140 Y HA -0.044 4.505 4.550 -0.002 0.000 0.336 140 Y C -0.416 175.482 175.900 -0.003 0.000 1.263 140 Y CA 0.995 59.089 58.100 -0.011 0.000 1.547 140 Y CB 0.321 38.779 38.460 -0.004 0.000 1.272 140 Y HN 0.401 nan 8.280 nan 0.000 0.596 141 M N 5.306 124.333 119.600 -0.955 0.000 2.518 141 M HA 0.245 4.724 4.480 -0.002 0.000 0.300 141 M C -1.300 174.536 176.300 -0.773 0.000 1.175 141 M CA -0.759 54.181 55.300 -0.600 0.000 0.890 141 M CB 2.348 34.777 32.600 -0.286 0.000 1.710 141 M HN 0.720 nan 8.290 nan 0.000 0.453 142 N N 2.149 120.656 118.700 -0.322 0.000 2.407 142 N HA 0.621 5.360 4.740 -0.002 0.000 0.277 142 N C -1.795 173.675 175.510 -0.067 0.000 0.995 142 N CA -0.410 52.556 53.050 -0.141 0.000 0.903 142 N CB 1.107 39.605 38.487 0.018 0.000 1.218 142 N HN 0.572 nan 8.380 nan 0.000 0.487 143 I N 2.647 123.196 120.570 -0.036 0.000 2.464 143 I HA 0.217 4.386 4.170 -0.002 0.000 0.277 143 I C -0.736 175.396 176.117 0.024 0.000 1.040 143 I CA -0.843 60.458 61.300 0.002 0.000 1.153 143 I CB 1.148 39.166 38.000 0.031 0.000 1.274 143 I HN 0.388 nan 8.210 nan 0.000 0.469 144 D N 6.766 127.177 120.400 0.018 0.000 2.339 144 D HA 0.206 4.845 4.640 -0.002 0.000 0.256 144 D C 0.003 176.317 176.300 0.024 0.000 1.214 144 D CA 0.099 54.112 54.000 0.023 0.000 0.877 144 D CB 2.256 43.067 40.800 0.017 0.000 1.111 144 D HN 0.093 nan 8.370 nan 0.000 0.478 145 V N 2.286 122.222 119.914 0.036 0.000 2.850 145 V HA 0.352 4.471 4.120 -0.002 0.000 0.315 145 V C 0.484 176.595 176.094 0.028 0.000 1.064 145 V CA -0.553 61.770 62.300 0.037 0.000 0.979 145 V CB 2.230 34.099 31.823 0.076 0.000 1.039 145 V HN 0.502 nan 8.190 nan 0.000 0.452 146 T N 3.110 117.676 114.554 0.020 0.000 2.977 146 T HA 0.312 4.660 4.350 -0.002 0.000 0.346 146 T C -0.147 174.564 174.700 0.018 0.000 1.140 146 T CA -0.465 61.645 62.100 0.016 0.000 1.040 146 T CB -0.184 68.688 68.868 0.007 0.000 1.046 146 T HN 0.578 nan 8.240 nan 0.000 0.494 147 N N 3.288 122.002 118.700 0.023 0.000 2.475 147 N HA 0.061 4.800 4.740 -0.002 0.000 0.267 147 N C -0.675 174.841 175.510 0.010 0.000 1.169 147 N CA -0.036 53.027 53.050 0.022 0.000 0.947 147 N CB 1.027 39.531 38.487 0.029 0.000 1.061 147 N HN 0.532 nan 8.380 nan 0.000 0.466 148 D N 1.706 122.105 120.400 -0.001 0.000 2.454 148 D HA 0.422 5.060 4.640 -0.002 0.000 0.225 148 D C 0.878 177.157 176.300 -0.036 0.000 1.081 148 D CA -0.116 53.878 54.000 -0.009 0.000 0.864 148 D CB 0.267 41.072 40.800 0.009 0.000 1.040 148 D HN 0.775 nan 8.370 nan 0.000 0.517 149 G N 4.669 113.456 108.800 -0.022 0.000 2.793 149 G HA2 -0.147 3.812 3.960 -0.002 0.000 0.197 149 G HA3 -0.147 3.812 3.960 -0.002 0.000 0.197 149 G C -1.819 173.080 174.900 -0.000 0.000 2.112 149 G CA -0.119 44.967 45.100 -0.024 0.000 1.556 149 G HN 0.613 nan 8.290 nan 0.000 0.534 150 P HA 0.737 nan 4.420 nan 0.000 0.277 150 P C -1.121 176.193 177.300 0.023 0.000 1.271 150 P CA -0.397 62.708 63.100 0.009 0.000 0.795 150 P CB 1.940 33.651 31.700 0.017 0.000 1.101 151 V N 0.262 120.186 119.914 0.016 0.000 2.525 151 V HA 0.380 4.498 4.120 -0.002 0.000 0.299 151 V C -0.454 175.663 176.094 0.039 0.000 1.034 151 V CA -0.276 62.056 62.300 0.054 0.000 0.863 151 V CB 1.943 33.790 31.823 0.040 0.000 0.999 151 V HN 0.744 nan 8.190 nan 0.000 0.423 152 T N 6.143 120.726 114.554 0.048 0.000 2.841 152 T HA 0.646 4.994 4.350 -0.002 0.000 0.285 152 T C -0.741 173.987 174.700 0.047 0.000 0.991 152 T CA -0.411 61.720 62.100 0.053 0.000 0.966 152 T CB 1.543 70.441 68.868 0.049 0.000 0.962 152 T HN 0.262 nan 8.240 nan 0.000 0.438 153 I N 2.961 123.571 120.570 0.067 0.000 2.569 153 I HA 0.464 4.633 4.170 -0.002 0.000 0.296 153 I C -0.961 175.239 176.117 0.140 0.000 1.028 153 I CA -1.089 60.250 61.300 0.064 0.000 1.082 153 I CB 1.983 39.995 38.000 0.021 0.000 1.264 153 I HN 0.696 nan 8.210 nan 0.000 0.429 154 Y N 6.362 126.660 120.300 -0.004 0.000 2.468 154 Y HA 0.717 5.266 4.550 -0.002 0.000 0.342 154 Y C -0.997 174.910 175.900 0.013 0.000 1.021 154 Y CA -0.753 57.348 58.100 0.003 0.000 1.079 154 Y CB 1.721 40.169 38.460 -0.021 0.000 1.226 154 Y HN 0.419 nan 8.280 nan 0.000 0.460 155 I N 5.117 125.292 120.570 -0.658 0.000 2.607 155 I HA 0.236 4.405 4.170 -0.002 0.000 0.290 155 I C -1.721 173.964 176.117 -0.720 0.000 1.129 155 I CA -0.719 60.313 61.300 -0.447 0.000 1.042 155 I CB 2.042 39.974 38.000 -0.113 0.000 1.242 155 I HN 0.558 nan 8.210 nan 0.000 0.421 156 D N 3.515 123.650 120.400 -0.443 0.000 2.502 156 D HA 0.228 4.866 4.640 -0.002 0.000 0.249 156 D C 0.826 177.027 176.300 -0.165 0.000 1.092 156 D CA -0.323 53.506 54.000 -0.284 0.000 0.839 156 D CB 2.087 42.825 40.800 -0.103 0.000 1.264 156 D HN 0.649 nan 8.370 nan 0.000 0.511 157 T N 0.955 115.408 114.554 -0.168 0.000 3.085 157 T HA -0.083 4.266 4.350 -0.002 0.000 0.263 157 T C 1.255 175.929 174.700 -0.043 0.000 1.127 157 T CA 0.781 62.778 62.100 -0.172 0.000 1.103 157 T CB -0.203 68.607 68.868 -0.097 0.000 0.921 157 T HN 0.367 nan 8.240 nan 0.000 0.510 158 H N 1.941 120.959 119.070 -0.086 0.000 2.462 158 H HA 0.106 4.661 4.556 -0.002 0.000 0.292 158 H C 1.372 176.653 175.328 -0.078 0.000 1.049 158 H CA 0.650 56.650 56.048 -0.081 0.000 1.334 158 H CB -0.426 29.307 29.762 -0.049 0.000 1.404 158 H HN 0.459 nan 8.280 nan 0.000 0.544 159 D N 0.629 121.050 120.400 0.035 0.000 2.390 159 D HA -0.019 4.619 4.640 -0.002 0.000 0.235 159 D C 0.445 176.700 176.300 -0.074 0.000 1.040 159 D CA 0.505 54.498 54.000 -0.011 0.000 0.923 159 D CB 0.343 41.141 40.800 -0.004 0.000 0.886 159 D HN 0.274 nan 8.370 nan 0.000 0.532 160 I N 0.256 120.750 120.570 -0.127 0.000 2.828 160 I HA 0.194 4.362 4.170 -0.002 0.000 0.302 160 I C 0.529 176.555 176.117 -0.151 0.000 1.101 160 I CA -0.880 60.292 61.300 -0.213 0.000 1.031 160 I CB 1.569 39.252 38.000 -0.528 0.000 1.231 160 I HN -0.231 nan 8.210 nan 0.000 0.427 161 N N 0.000 118.626 118.700 -0.124 0.000 1.763 161 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 161 N CA 0.000 53.005 53.050 -0.075 0.000 0.885 161 N CB 0.000 38.459 38.487 -0.047 0.000 1.341 161 N HN 0.000 nan 8.380 nan 0.000 0.667