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 3ko5_1_B 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 0.000 176.451 176.300 0.252 0.000 1.140 1 M CA 0.000 55.516 55.300 0.360 0.000 0.988 1 M CB 0.000 32.784 32.600 0.307 0.000 1.302 2 R N 0.950 121.594 120.500 0.240 0.000 2.562 2 R HA 0.933 5.207 4.340 -0.109 0.000 0.298 2 R C -1.425 174.885 176.300 0.018 0.000 0.961 2 R CA -0.935 55.136 56.100 -0.048 0.000 0.881 2 R CB 2.378 32.508 30.300 -0.283 0.000 1.159 2 R HN 1.003 nan 8.270 nan 0.000 0.450 3 V N 3.948 123.801 119.914 -0.101 0.000 2.686 3 V HA 0.410 4.464 4.120 -0.109 0.000 0.306 3 V C -1.095 175.016 176.094 0.029 0.000 1.065 3 V CA -0.691 61.629 62.300 0.033 0.000 0.894 3 V CB 2.336 34.210 31.823 0.085 0.000 1.004 3 V HN 0.461 nan 8.190 nan 0.000 0.424 4 V N 8.007 128.039 119.914 0.198 0.000 2.370 4 V HA 0.531 4.586 4.120 -0.109 0.000 0.279 4 V C -0.075 176.181 176.094 0.271 0.000 1.029 4 V CA -0.323 62.131 62.300 0.258 0.000 0.870 4 V CB 1.453 33.435 31.823 0.266 0.000 0.984 4 V HN 0.690 nan 8.190 nan 0.000 0.451 5 I N 5.138 125.817 120.570 0.181 0.000 2.378 5 I HA 0.472 4.576 4.170 -0.109 0.000 0.291 5 I C -0.131 176.061 176.117 0.125 0.000 0.992 5 I CA -0.335 61.045 61.300 0.134 0.000 1.154 5 I CB 1.583 39.633 38.000 0.082 0.000 1.315 5 I HN 0.564 nan 8.210 nan 0.000 0.448 6 Q N 5.422 125.295 119.800 0.122 0.000 2.340 6 Q HA 0.474 4.749 4.340 -0.109 0.000 0.268 6 Q C -0.632 175.383 176.000 0.025 0.000 1.031 6 Q CA -0.923 54.934 55.803 0.090 0.000 0.804 6 Q CB 2.940 31.773 28.738 0.159 0.000 1.286 6 Q HN 0.459 nan 8.270 nan 0.000 0.448 7 R N 1.878 122.352 120.500 -0.043 0.000 2.347 7 R HA 0.329 4.603 4.340 -0.109 0.000 0.304 7 R C -0.526 175.764 176.300 -0.016 0.000 1.072 7 R CA -0.164 55.864 56.100 -0.120 0.000 0.980 7 R CB 0.459 30.556 30.300 -0.338 0.000 0.986 7 R HN 0.515 nan 8.270 nan 0.000 0.448 8 V N 1.145 121.094 119.914 0.059 0.000 2.914 8 V HA 0.426 4.480 4.120 -0.109 0.000 0.314 8 V C 0.235 176.360 176.094 0.052 0.000 1.084 8 V CA -0.820 61.509 62.300 0.049 0.000 0.963 8 V CB 2.292 34.135 31.823 0.033 0.000 1.025 8 V HN 0.799 nan 8.190 nan 0.000 0.432 9 K N 1.702 122.112 120.400 0.017 0.000 2.379 9 K HA 0.490 4.744 4.320 -0.109 0.000 0.194 9 K C 0.603 177.178 176.600 -0.041 0.000 1.031 9 K CA 0.827 57.103 56.287 -0.017 0.000 1.037 9 K CB 0.779 33.276 32.500 -0.005 0.000 0.824 9 K HN 1.140 nan 8.250 nan 0.000 0.516 10 G N 0.064 108.850 108.800 -0.022 0.000 2.442 10 G HA2 0.521 4.415 3.960 -0.109 0.000 0.296 10 G HA3 0.521 4.415 3.960 -0.109 0.000 0.296 10 G C -2.023 172.870 174.900 -0.012 0.000 1.564 10 G CA -0.491 44.594 45.100 -0.025 0.000 0.828 10 G HN 0.072 nan 8.290 nan 0.000 0.571 11 A N 0.453 123.262 122.820 -0.018 0.000 2.488 11 A HA 0.834 5.089 4.320 -0.109 0.000 0.298 11 A C -1.062 176.513 177.584 -0.016 0.000 1.044 11 A CA -0.548 51.481 52.037 -0.014 0.000 0.693 11 A CB 1.231 20.214 19.000 -0.028 0.000 1.272 11 A HN 0.961 nan 8.150 nan 0.000 0.402 12 I N 2.631 123.196 120.570 -0.008 0.000 2.439 12 I HA 0.360 4.465 4.170 -0.109 0.000 0.283 12 I C -0.833 175.281 176.117 -0.005 0.000 1.023 12 I CA -0.354 60.943 61.300 -0.006 0.000 1.100 12 I CB 1.690 39.690 38.000 0.001 0.000 1.238 12 I HN 0.617 nan 8.210 nan 0.000 0.445 13 L N 6.264 127.482 121.223 -0.010 0.000 2.287 13 L HA 0.552 4.827 4.340 -0.109 0.000 0.287 13 L C -0.406 176.463 176.870 -0.001 0.000 1.022 13 L CA 0.163 54.995 54.840 -0.013 0.000 0.814 13 L CB 1.164 43.209 42.059 -0.022 0.000 1.217 13 L HN 0.572 nan 8.230 nan 0.000 0.420 14 S N 3.593 119.294 115.700 0.003 0.000 2.607 14 S HA 0.797 5.202 4.470 -0.109 0.000 0.303 14 S C -0.645 173.975 174.600 0.033 0.000 1.086 14 S CA -0.639 57.575 58.200 0.024 0.000 0.995 14 S CB 2.131 65.355 63.200 0.041 0.000 1.084 14 S HN 0.546 nan 8.310 nan 0.000 0.507 15 V N -0.559 119.390 119.914 0.058 0.000 3.141 15 V HA 0.660 4.715 4.120 -0.109 0.000 0.312 15 V C -0.634 175.526 176.094 0.110 0.000 1.157 15 V CA -1.506 60.850 62.300 0.093 0.000 1.041 15 V CB 1.287 33.151 31.823 0.070 0.000 1.071 15 V HN 0.811 nan 8.190 nan 0.000 0.441 16 R N 1.681 122.262 120.500 0.134 0.000 2.543 16 R HA 0.476 4.751 4.340 -0.109 0.000 0.277 16 R C -0.077 176.257 176.300 0.057 0.000 1.074 16 R CA 0.171 56.324 56.100 0.089 0.000 1.076 16 R CB 0.441 30.782 30.300 0.070 0.000 0.993 16 R HN 0.934 nan 8.270 nan 0.000 0.459 26 E N 0.987 121.197 120.200 0.017 0.000 2.285 26 E HA 0.143 4.427 4.350 -0.109 0.000 0.194 26 E C 0.136 176.754 176.600 0.030 0.000 0.997 26 E CA 0.233 56.643 56.400 0.017 0.000 0.845 26 E CB 0.340 30.045 29.700 0.008 0.000 0.782 26 E HN 0.214 nan 8.360 nan 0.000 0.491 27 L N 1.046 122.292 121.223 0.038 0.000 2.334 27 L HA 0.360 4.634 4.340 -0.109 0.000 0.275 27 L C -0.157 176.738 176.870 0.041 0.000 1.036 27 L CA -0.420 54.452 54.840 0.053 0.000 0.807 27 L CB 1.672 43.770 42.059 0.066 0.000 1.231 27 L HN -0.029 nan 8.230 nan 0.000 0.438 28 E N 3.181 123.408 120.200 0.044 0.000 2.218 28 E HA 0.381 4.666 4.350 -0.109 0.000 0.263 28 E C -1.121 175.498 176.600 0.031 0.000 0.879 28 E CA -0.735 55.685 56.400 0.034 0.000 0.762 28 E CB 1.634 31.353 29.700 0.032 0.000 1.166 28 E HN 0.454 nan 8.360 nan 0.000 0.415 29 I N 6.564 127.148 120.570 0.024 0.000 2.533 29 I HA 0.061 4.165 4.170 -0.109 0.000 0.284 29 I C 1.259 177.386 176.117 0.016 0.000 1.109 29 I CA 0.353 61.664 61.300 0.018 0.000 1.412 29 I CB 0.533 38.541 38.000 0.013 0.000 1.396 29 I HN 0.638 nan 8.210 nan 0.000 0.543 30 I N 2.009 122.588 120.570 0.015 0.000 4.244 30 I HA 0.266 4.370 4.170 -0.109 0.000 0.318 30 I C 0.524 176.647 176.117 0.011 0.000 1.282 30 I CA -0.034 61.275 61.300 0.016 0.000 1.276 30 I CB 0.511 38.526 38.000 0.024 0.000 1.183 30 I HN 0.542 nan 8.210 nan 0.000 0.431 31 S N 0.583 116.286 115.700 0.005 0.000 2.556 31 S HA 0.706 5.110 4.470 -0.109 0.000 0.271 31 S C -0.869 173.725 174.600 -0.010 0.000 1.135 31 S CA -0.491 57.707 58.200 -0.003 0.000 0.858 31 S CB 2.505 65.703 63.200 -0.003 0.000 1.114 31 S HN 0.448 nan 8.310 nan 0.000 0.468 32 E N 1.153 121.344 120.200 -0.016 0.000 2.381 32 E HA 0.545 4.829 4.350 -0.109 0.000 0.286 32 E C -1.495 175.090 176.600 -0.026 0.000 0.960 32 E CA -0.997 55.391 56.400 -0.019 0.000 0.793 32 E CB 1.562 31.254 29.700 -0.013 0.000 1.225 32 E HN 0.917 nan 8.360 nan 0.000 0.420 33 I N 0.177 120.729 120.570 -0.031 0.000 2.957 33 I HA 0.631 4.736 4.170 -0.109 0.000 0.310 33 I C -0.146 175.945 176.117 -0.043 0.000 1.063 33 I CA -1.031 60.247 61.300 -0.036 0.000 1.033 33 I CB 1.928 39.907 38.000 -0.036 0.000 1.230 33 I HN 0.305 nan 8.210 nan 0.000 0.447 34 K N 1.552 121.915 120.400 -0.061 0.000 3.336 34 K HA 0.353 4.608 4.320 -0.109 0.000 0.252 34 K C -0.124 176.389 176.600 -0.145 0.000 1.031 34 K CA -0.535 55.699 56.287 -0.090 0.000 1.690 34 K CB -0.357 32.087 32.500 -0.094 0.000 2.591 34 K HN 0.628 nan 8.250 nan 0.000 0.798 35 N N 0.992 119.515 118.700 -0.295 0.000 2.412 35 N HA 0.128 4.802 4.740 -0.109 0.000 0.254 35 N C 0.596 175.848 175.510 -0.429 0.000 1.232 35 N CA 1.138 53.866 53.050 -0.536 0.000 0.880 35 N CB 0.587 38.277 38.487 -1.327 0.000 1.076 35 N HN 0.628 nan 8.380 nan 0.000 0.458 36 G N 0.772 109.558 108.800 -0.023 0.000 2.439 36 G HA2 0.121 4.015 3.960 -0.109 0.000 0.186 36 G HA3 0.121 4.015 3.960 -0.109 0.000 0.186 36 G C -1.754 173.393 174.900 0.412 0.000 1.260 36 G CA -0.777 44.505 45.100 0.303 0.000 1.020 36 G HN 0.386 nan 8.290 nan 0.000 0.470 37 L N 0.657 122.033 121.223 0.255 0.000 2.386 37 L HA 0.706 4.980 4.340 -0.109 0.000 0.271 37 L C -0.443 176.432 176.870 0.008 0.000 0.993 37 L CA -0.798 54.128 54.840 0.142 0.000 0.819 37 L CB 2.297 44.451 42.059 0.160 0.000 1.294 37 L HN 0.622 nan 8.230 nan 0.000 0.414 38 I N 1.980 122.523 120.570 -0.045 0.000 2.331 38 I HA 0.359 4.464 4.170 -0.109 0.000 0.292 38 I C -0.868 175.111 176.117 -0.230 0.000 0.998 38 I CA -0.077 61.099 61.300 -0.206 0.000 1.267 38 I CB 0.771 38.597 38.000 -0.290 0.000 1.386 38 I HN 0.635 nan 8.210 nan 0.000 0.476 39 C N 7.569 126.695 119.300 -0.291 0.000 2.316 39 C HA 0.437 4.832 4.460 -0.109 0.000 0.324 39 C C -0.431 174.447 174.990 -0.186 0.000 1.226 39 C CA -0.694 58.245 59.018 -0.132 0.000 1.450 39 C CB -0.372 27.346 27.740 -0.037 0.000 2.123 39 C HN 0.540 nan 8.230 nan 0.000 0.454 40 F N 3.792 123.783 119.950 0.068 0.000 2.390 40 F HA 0.479 5.017 4.527 0.019 0.000 0.361 40 F C 0.171 176.034 175.800 0.105 0.000 1.124 40 F CA -0.497 57.544 58.000 0.069 0.000 1.149 40 F CB 0.560 39.580 39.000 0.033 0.000 1.160 40 F HN 0.382 nan 8.300 nan 0.000 0.501 41 L N 3.854 125.253 121.223 0.292 0.000 2.296 41 L HA 0.807 5.081 4.340 -0.109 0.000 0.286 41 L C -0.078 176.992 176.870 0.334 0.000 1.023 41 L CA -0.220 54.802 54.840 0.303 0.000 0.812 41 L CB 1.331 43.600 42.059 0.350 0.000 1.223 41 L HN 0.553 nan 8.230 nan 0.000 0.421 42 G N 6.036 115.043 108.800 0.344 0.000 2.368 42 G HA2 0.597 4.491 3.960 -0.109 0.000 0.320 42 G HA3 0.597 4.491 3.960 -0.109 0.000 0.320 42 G C -0.865 174.459 174.900 0.707 0.000 1.158 42 G CA -0.481 44.916 45.100 0.495 0.000 0.912 42 G HN 0.612 nan 8.290 nan 0.000 0.456 43 I N 2.703 123.622 120.570 0.583 0.000 2.312 43 I HA 0.212 4.317 4.170 -0.109 0.000 0.290 43 I C 0.528 176.612 176.117 -0.056 0.000 1.008 43 I CA -0.824 60.697 61.300 0.367 0.000 1.226 43 I CB 1.208 39.427 38.000 0.365 0.000 1.371 43 I HN 0.481 nan 8.210 nan 0.000 0.468 44 H N 6.185 125.003 119.070 -0.420 0.000 2.629 44 H HA 0.166 4.655 4.556 -0.112 0.000 0.357 44 H C 0.800 175.853 175.328 -0.458 0.000 1.121 44 H CA 0.116 55.634 56.048 -0.882 0.000 1.406 44 H CB 1.293 30.648 29.762 -0.677 0.000 1.456 44 H HN 0.613 nan 8.280 nan 0.000 0.579 45 K N 1.864 121.637 120.400 -1.046 0.000 2.071 45 K HA -0.213 4.041 4.320 -0.109 0.000 0.217 45 K C 0.761 177.137 176.600 -0.375 0.000 1.054 45 K CA 2.230 58.123 56.287 -0.656 0.000 0.937 45 K CB 0.088 32.163 32.500 -0.707 0.000 0.719 45 K HN 0.579 nan 8.250 nan 0.000 0.454 46 N N 1.086 119.663 118.700 -0.206 0.000 2.273 46 N HA 0.028 4.703 4.740 -0.109 0.000 0.231 46 N C -0.868 174.654 175.510 0.021 0.000 1.134 46 N CA 0.104 53.147 53.050 -0.013 0.000 0.856 46 N CB 0.367 38.903 38.487 0.081 0.000 1.068 46 N HN 0.115 nan 8.380 nan 0.000 0.510 47 D N 1.467 121.828 120.400 -0.065 0.000 2.455 47 D HA 0.026 4.600 4.640 -0.109 0.000 0.241 47 D C 0.908 177.149 176.300 -0.098 0.000 1.138 47 D CA 0.677 54.631 54.000 -0.077 0.000 0.877 47 D CB 1.134 41.822 40.800 -0.187 0.000 1.187 47 D HN 0.236 nan 8.370 nan 0.000 0.451 48 T N -1.070 113.551 114.554 0.111 0.000 2.949 48 T HA 0.150 4.434 4.350 -0.109 0.000 0.287 48 T C 1.203 176.196 174.700 0.489 0.000 1.034 48 T CA -0.973 61.273 62.100 0.243 0.000 1.018 48 T CB 1.127 70.103 68.868 0.179 0.000 1.135 48 T HN 0.563 nan 8.240 nan 0.000 0.532 49 W N 0.686 122.168 121.300 0.303 0.000 2.364 49 W HA -0.129 4.467 4.660 -0.106 0.000 0.281 49 W C 1.373 177.978 176.519 0.143 0.000 1.219 49 W CA 1.206 58.687 57.345 0.227 0.000 1.220 49 W CB 0.108 29.642 29.460 0.122 0.000 1.127 49 W HN 0.763 nan 8.180 nan 0.000 0.556 50 E N 0.371 120.650 120.200 0.131 0.000 2.150 50 E HA -0.182 4.102 4.350 -0.109 0.000 0.193 50 E C 1.590 178.186 176.600 -0.007 0.000 0.985 50 E CA 1.301 57.708 56.400 0.013 0.000 0.814 50 E CB -0.574 29.166 29.700 0.066 0.000 0.752 50 E HN 0.436 nan 8.360 nan 0.000 0.466 51 D N 0.671 121.109 120.400 0.064 0.000 2.097 51 D HA -0.104 4.471 4.640 -0.109 0.000 0.197 51 D C 1.876 178.208 176.300 0.054 0.000 0.984 51 D CA 1.292 55.342 54.000 0.084 0.000 0.826 51 D CB -0.012 40.877 40.800 0.148 0.000 0.973 51 D HN 0.108 nan 8.370 nan 0.000 0.460 52 A N 1.329 124.142 122.820 -0.011 0.000 1.902 52 A HA -0.138 4.116 4.320 -0.109 0.000 0.217 52 A C 2.429 179.704 177.584 -0.516 0.000 1.181 52 A CA 0.892 52.763 52.037 -0.276 0.000 0.623 52 A CB -0.840 17.793 19.000 -0.612 0.000 0.818 52 A HN 0.166 nan 8.150 nan 0.000 0.443 53 L N -2.276 118.562 121.223 -0.642 0.000 2.042 53 L HA -0.220 4.055 4.340 -0.109 0.000 0.210 53 L C 2.594 179.301 176.870 -0.270 0.000 1.076 53 L CA 1.917 56.436 54.840 -0.535 0.000 0.749 53 L CB -0.604 41.185 42.059 -0.450 0.000 0.893 53 L HN 0.605 nan 8.230 nan 0.000 0.432 54 Y N 0.475 120.633 120.300 -0.238 0.000 2.145 54 Y HA -0.286 4.195 4.550 -0.115 0.000 0.286 54 Y C 2.525 178.342 175.900 -0.139 0.000 1.145 54 Y CA 1.477 59.488 58.100 -0.148 0.000 1.148 54 Y CB 0.076 38.481 38.460 -0.093 0.000 0.981 54 Y HN -0.008 nan 8.280 nan 0.000 0.507 55 I N 0.223 120.797 120.570 0.007 0.000 2.127 55 I HA -0.335 3.769 4.170 -0.109 0.000 0.241 55 I C 2.403 178.439 176.117 -0.136 0.000 1.075 55 I CA 1.716 63.005 61.300 -0.018 0.000 1.334 55 I CB -1.307 36.719 38.000 0.044 0.000 1.040 55 I HN 0.320 nan 8.210 nan 0.000 0.405 56 I N 0.325 120.678 120.570 -0.361 0.000 2.179 56 I HA -0.311 3.793 4.170 -0.109 0.000 0.242 56 I C 2.838 178.762 176.117 -0.322 0.000 1.088 56 I CA 1.305 62.216 61.300 -0.649 0.000 1.357 56 I CB -0.439 36.955 38.000 -1.011 0.000 1.051 56 I HN 0.185 nan 8.210 nan 0.000 0.409 57 R N 1.148 121.466 120.500 -0.303 0.000 2.091 57 R HA -0.192 4.082 4.340 -0.109 0.000 0.238 57 R C 2.268 178.442 176.300 -0.209 0.000 1.136 57 R CA 1.467 57.421 56.100 -0.243 0.000 0.959 57 R CB 0.015 30.148 30.300 -0.278 0.000 0.856 57 R HN 0.133 nan 8.270 nan 0.000 0.437 58 K N 0.115 120.360 120.400 -0.259 0.000 2.062 58 K HA -0.074 4.180 4.320 -0.109 0.000 0.205 58 K C 2.207 178.782 176.600 -0.041 0.000 1.051 58 K CA 1.294 57.466 56.287 -0.191 0.000 0.941 58 K CB -0.607 31.744 32.500 -0.247 0.000 0.719 58 K HN 0.295 nan 8.250 nan 0.000 0.440 59 C N 1.091 120.414 119.300 0.038 0.000 2.425 59 C HA -0.046 4.348 4.460 -0.109 0.000 0.277 59 C C 2.764 177.844 174.990 0.151 0.000 1.280 59 C CA 0.567 59.677 59.018 0.153 0.000 1.744 59 C CB -0.919 27.021 27.740 0.333 0.000 1.989 59 C HN 0.353 nan 8.230 nan 0.000 0.491 60 L N 0.468 121.759 121.223 0.114 0.000 2.270 60 L HA 0.009 4.284 4.340 -0.109 0.000 0.210 60 L C 1.938 178.790 176.870 -0.031 0.000 1.104 60 L CA 1.100 55.959 54.840 0.032 0.000 0.804 60 L CB -0.440 41.621 42.059 0.005 0.000 0.937 60 L HN 0.474 nan 8.230 nan 0.000 0.450 61 N N -0.590 118.096 118.700 -0.024 0.000 2.227 61 N HA 0.188 4.863 4.740 -0.109 0.000 0.196 61 N C 0.389 175.904 175.510 0.009 0.000 1.142 61 N CA -0.040 52.992 53.050 -0.031 0.000 0.887 61 N CB 1.012 39.459 38.487 -0.067 0.000 1.022 61 N HN 0.184 nan 8.380 nan 0.000 0.500 62 L N 2.238 123.480 121.223 0.032 0.000 2.462 62 L HA 0.101 4.375 4.340 -0.109 0.000 0.272 62 L C 0.492 177.449 176.870 0.145 0.000 1.166 62 L CA 0.124 55.000 54.840 0.059 0.000 0.880 62 L CB 0.398 42.481 42.059 0.040 0.000 1.142 62 L HN -0.202 nan 8.230 nan 0.000 0.473 63 R N 5.381 125.975 120.500 0.156 0.000 2.419 63 R HA 0.192 4.466 4.340 -0.109 0.000 0.305 63 R C 0.300 176.806 176.300 0.343 0.000 1.242 63 R CA -0.035 56.208 56.100 0.238 0.000 1.105 63 R CB 0.180 30.592 30.300 0.187 0.000 1.116 63 R HN 0.633 nan 8.270 nan 0.000 0.523 64 L N 1.086 122.504 121.223 0.325 0.000 2.693 64 L HA 0.299 4.573 4.340 -0.109 0.000 0.235 64 L C 0.109 176.859 176.870 -0.199 0.000 1.127 64 L CA -0.230 54.711 54.840 0.169 0.000 0.914 64 L CB 0.243 42.219 42.059 -0.138 0.000 1.193 64 L HN 0.442 nan 8.230 nan 0.000 0.502 65 W N 0.578 121.898 121.300 0.032 0.000 2.689 65 W HA 0.344 4.947 4.660 -0.096 0.000 0.340 65 W C -0.149 176.284 176.519 -0.143 0.000 1.060 65 W CA -0.864 56.441 57.345 -0.067 0.000 1.218 65 W CB 1.438 30.904 29.460 0.011 0.000 1.410 65 W HN -0.088 nan 8.180 nan 0.000 0.528 66 N N 2.366 121.070 118.700 0.007 0.000 2.415 66 N HA 0.025 4.699 4.740 -0.109 0.000 0.248 66 N C -0.292 175.236 175.510 0.030 0.000 1.271 66 N CA 0.356 53.374 53.050 -0.054 0.000 0.913 66 N CB 0.534 38.958 38.487 -0.105 0.000 1.129 66 N HN 0.306 nan 8.380 nan 0.000 0.444 67 N N 1.299 119.999 118.700 0.001 0.000 2.571 67 N HA 0.072 4.747 4.740 -0.109 0.000 0.286 67 N C -0.957 174.549 175.510 -0.006 0.000 1.138 67 N CA -0.237 52.814 53.050 0.001 0.000 0.859 67 N CB 0.803 39.290 38.487 0.000 0.000 1.414 67 N HN 0.351 nan 8.380 nan 0.000 0.529 68 D N 1.886 122.282 120.400 -0.007 0.000 3.927 68 D HA -0.289 4.286 4.640 -0.109 0.000 0.142 68 D C 0.572 176.866 176.300 -0.010 0.000 0.830 68 D CA 1.264 55.260 54.000 -0.007 0.000 1.091 68 D CB -0.597 40.200 40.800 -0.006 0.000 0.495 68 D HN 0.628 nan 8.370 nan 0.000 0.489 69 N N 1.922 120.618 118.700 -0.006 0.000 2.515 69 N HA -0.007 4.667 4.740 -0.109 0.000 0.185 69 N C -0.117 175.391 175.510 -0.003 0.000 1.109 69 N CA 0.813 53.861 53.050 -0.004 0.000 0.903 69 N CB 0.122 38.609 38.487 0.001 0.000 0.969 69 N HN 0.377 nan 8.380 nan 0.000 0.450 70 K N 0.560 120.957 120.400 -0.004 0.000 2.206 70 K HA 0.277 4.532 4.320 -0.109 0.000 0.264 70 K C 0.095 176.681 176.600 -0.023 0.000 0.967 70 K CA -0.541 55.748 56.287 0.005 0.000 0.844 70 K CB 1.548 34.059 32.500 0.019 0.000 1.099 70 K HN -0.056 nan 8.250 nan 0.000 0.441 71 T N -1.777 112.761 114.554 -0.027 0.000 2.934 71 T HA 0.249 4.533 4.350 -0.109 0.000 0.283 71 T C -0.215 174.473 174.700 -0.020 0.000 1.005 71 T CA -0.788 61.215 62.100 -0.162 0.000 1.041 71 T CB 0.072 68.816 68.868 -0.207 0.000 1.042 71 T HN 0.781 nan 8.240 nan 0.000 0.505 72 W N 0.564 121.883 121.300 0.032 0.000 6.880 72 W HA -0.145 4.443 4.660 -0.120 0.000 0.423 72 W C 0.369 176.914 176.519 0.042 0.000 1.695 72 W CA 0.774 58.136 57.345 0.029 0.000 1.126 72 W CB -1.687 27.778 29.460 0.007 0.000 2.925 72 W HN 0.989 nan 8.180 nan 0.000 1.530 73 D N -0.294 120.213 120.400 0.178 0.000 2.461 73 D HA 0.051 4.625 4.640 -0.109 0.000 0.266 73 D C 0.652 177.017 176.300 0.109 0.000 1.085 73 D CA 0.773 54.846 54.000 0.121 0.000 0.887 73 D CB 0.462 41.301 40.800 0.067 0.000 1.309 73 D HN -0.185 nan 8.370 nan 0.000 0.498 74 K N 1.192 121.681 120.400 0.148 0.000 2.324 74 K HA 0.366 4.620 4.320 -0.109 0.000 0.253 74 K C -0.646 176.093 176.600 0.230 0.000 0.932 74 K CA -0.725 55.627 56.287 0.108 0.000 0.799 74 K CB 1.750 34.254 32.500 0.007 0.000 1.154 74 K HN 0.181 nan 8.250 nan 0.000 0.425 75 N N -0.712 118.059 118.700 0.118 0.000 2.447 75 N HA 0.105 4.779 4.740 -0.109 0.000 0.271 75 N C 0.915 176.420 175.510 -0.008 0.000 1.226 75 N CA -0.772 52.385 53.050 0.178 0.000 0.980 75 N CB 0.387 38.917 38.487 0.072 0.000 1.206 75 N HN 0.118 nan 8.380 nan 0.000 0.558 76 V N 0.024 119.991 119.914 0.089 0.000 2.380 76 V HA -0.252 3.803 4.120 -0.109 0.000 0.251 76 V C 1.883 177.793 176.094 -0.306 0.000 1.063 76 V CA 1.911 64.135 62.300 -0.127 0.000 1.055 76 V CB -0.675 31.242 31.823 0.156 0.000 0.657 76 V HN 0.682 nan 8.190 nan 0.000 0.455 77 K N -0.826 119.335 120.400 -0.398 0.000 2.062 77 K HA -0.127 4.128 4.320 -0.109 0.000 0.205 77 K C 1.863 178.295 176.600 -0.281 0.000 1.051 77 K CA 1.449 57.410 56.287 -0.544 0.000 0.941 77 K CB -0.383 31.758 32.500 -0.599 0.000 0.719 77 K HN 0.451 nan 8.250 nan 0.000 0.440 78 D N 1.097 121.345 120.400 -0.253 0.000 2.190 78 D HA -0.141 4.433 4.640 -0.109 0.000 0.200 78 D C 1.466 177.583 176.300 -0.304 0.000 0.992 78 D CA 1.147 55.016 54.000 -0.218 0.000 0.854 78 D CB 0.063 40.756 40.800 -0.177 0.000 0.936 78 D HN 0.178 nan 8.370 nan 0.000 0.462 79 L N -0.509 120.406 121.223 -0.514 0.000 2.728 79 L HA 0.202 4.476 4.340 -0.109 0.000 0.238 79 L C -0.177 176.322 176.870 -0.618 0.000 1.143 79 L CA -0.126 54.236 54.840 -0.797 0.000 0.937 79 L CB -0.314 40.755 42.059 -1.650 0.000 1.225 79 L HN -0.067 nan 8.230 nan 0.000 0.507 80 N N -1.247 117.302 118.700 -0.252 0.000 2.735 80 N HA -0.229 4.446 4.740 -0.109 0.000 0.248 80 N C -0.554 175.056 175.510 0.166 0.000 1.083 80 N CA 0.219 53.285 53.050 0.026 0.000 0.703 80 N CB -0.948 37.544 38.487 0.007 0.000 1.005 80 N HN 0.216 nan 8.380 nan 0.000 0.550 81 Y N 1.068 121.345 120.300 -0.038 0.000 2.340 81 Y HA 0.435 4.919 4.550 -0.110 0.000 0.327 81 Y C 1.245 177.202 175.900 0.094 0.000 1.321 81 Y CA -0.951 57.105 58.100 -0.074 0.000 1.433 81 Y CB 0.582 38.853 38.460 -0.316 0.000 1.373 81 Y HN 0.020 nan 8.280 nan 0.000 0.538 82 E N 0.211 120.536 120.200 0.210 0.000 2.232 82 E HA 0.620 4.904 4.350 -0.109 0.000 0.264 82 E C -1.601 175.072 176.600 0.122 0.000 0.973 82 E CA -0.857 55.625 56.400 0.136 0.000 0.849 82 E CB 1.695 31.414 29.700 0.031 0.000 1.198 82 E HN 0.220 nan 8.360 nan 0.000 0.407 83 L N 1.731 122.983 121.223 0.048 0.000 2.385 83 L HA 0.358 4.633 4.340 -0.109 0.000 0.273 83 L C -1.303 175.495 176.870 -0.120 0.000 0.990 83 L CA -0.586 54.225 54.840 -0.048 0.000 0.821 83 L CB 1.414 43.385 42.059 -0.147 0.000 1.279 83 L HN 0.327 nan 8.230 nan 0.000 0.412 84 L N 5.173 126.319 121.223 -0.129 0.000 2.276 84 L HA 0.597 4.871 4.340 -0.109 0.000 0.286 84 L C -0.892 175.861 176.870 -0.196 0.000 1.024 84 L CA -0.107 54.646 54.840 -0.144 0.000 0.826 84 L CB 0.581 42.563 42.059 -0.128 0.000 1.211 84 L HN 0.321 nan 8.230 nan 0.000 0.422 85 I N 6.659 127.129 120.570 -0.166 0.000 2.330 85 I HA 0.392 4.497 4.170 -0.109 0.000 0.289 85 I C -0.369 175.797 176.117 0.081 0.000 1.001 85 I CA -0.575 60.658 61.300 -0.112 0.000 1.193 85 I CB 1.367 39.252 38.000 -0.192 0.000 1.345 85 I HN 0.231 nan 8.210 nan 0.000 0.461 86 V N 4.767 124.704 119.914 0.038 0.000 2.487 86 V HA 0.278 4.332 4.120 -0.109 0.000 0.298 86 V C 0.463 176.651 176.094 0.157 0.000 1.028 86 V CA -0.678 61.660 62.300 0.062 0.000 0.860 86 V CB 2.007 33.758 31.823 -0.120 0.000 0.991 86 V HN 0.850 nan 8.190 nan 0.000 0.427 87 S N 3.619 119.349 115.700 0.050 0.000 2.531 87 S HA 0.290 4.694 4.470 -0.109 0.000 0.279 87 S C -0.240 174.351 174.600 -0.015 0.000 1.305 87 S CA -0.049 58.152 58.200 0.002 0.000 1.058 87 S CB 0.449 63.418 63.200 -0.384 0.000 0.899 87 S HN 0.767 nan 8.310 nan 0.000 0.493 88 Q N 4.449 124.311 119.800 0.103 0.000 2.891 88 Q HA 0.312 4.586 4.340 -0.109 0.000 0.242 88 Q C 0.158 176.193 176.000 0.058 0.000 0.959 88 Q CA -0.529 55.292 55.803 0.030 0.000 0.707 88 Q CB 0.048 28.857 28.738 0.119 0.000 1.283 88 Q HN 0.806 nan 8.270 nan 0.000 0.480 89 F N 0.299 120.267 119.950 0.029 0.000 2.333 89 F HA -0.031 4.443 4.527 -0.089 0.000 0.300 89 F C 1.637 177.542 175.800 0.175 0.000 1.083 89 F CA 1.336 59.403 58.000 0.112 0.000 1.395 89 F CB -0.749 38.240 39.000 -0.019 0.000 1.056 89 F HN 0.408 nan 8.300 nan 0.000 0.529 90 T N -1.095 113.057 114.554 -0.671 0.000 2.977 90 T HA -0.103 4.181 4.350 -0.109 0.000 0.271 90 T C 1.778 176.525 174.700 0.078 0.000 1.105 90 T CA 1.249 63.173 62.100 -0.293 0.000 1.116 90 T CB -0.970 67.635 68.868 -0.438 0.000 0.878 90 T HN 0.533 nan 8.240 nan 0.000 0.509 91 L N -1.022 120.218 121.223 0.029 0.000 2.362 91 L HA 0.144 4.419 4.340 -0.109 0.000 0.219 91 L C 1.311 178.085 176.870 -0.161 0.000 1.134 91 L CA 0.941 55.752 54.840 -0.049 0.000 0.807 91 L CB -0.386 41.630 42.059 -0.072 0.000 0.927 91 L HN 0.264 nan 8.230 nan 0.000 0.447 92 F N -0.333 119.753 119.950 0.228 0.000 2.639 92 F HA 0.247 4.721 4.527 -0.089 0.000 0.300 92 F C 1.591 177.526 175.800 0.225 0.000 1.109 92 F CA -0.622 57.511 58.000 0.221 0.000 1.335 92 F CB -0.102 39.037 39.000 0.232 0.000 1.014 92 F HN -0.132 nan 8.300 nan 0.000 0.537 93 G N 1.436 110.444 108.800 0.346 0.000 2.346 93 G HA2 -0.082 3.812 3.960 -0.109 0.000 0.275 93 G HA3 -0.082 3.812 3.960 -0.109 0.000 0.275 93 G C -0.050 174.814 174.900 -0.059 0.000 1.190 93 G CA -0.302 44.806 45.100 0.014 0.000 1.015 93 G HN 0.112 nan 8.290 nan 0.000 0.441 94 N N 1.645 120.296 118.700 -0.082 0.000 2.430 94 N HA 0.127 4.801 4.740 -0.109 0.000 0.265 94 N C 1.044 176.503 175.510 -0.085 0.000 1.100 94 N CA 0.098 53.132 53.050 -0.026 0.000 0.961 94 N CB 1.133 39.661 38.487 0.068 0.000 1.075 94 N HN 0.437 nan 8.380 nan 0.000 0.478 95 T N -0.009 114.510 114.554 -0.058 0.000 3.200 95 T HA 0.257 4.541 4.350 -0.109 0.000 0.284 95 T C 0.918 175.594 174.700 -0.039 0.000 1.009 95 T CA -0.306 61.757 62.100 -0.062 0.000 0.907 95 T CB 0.031 68.861 68.868 -0.063 0.000 1.120 95 T HN 0.406 nan 8.240 nan 0.000 0.534 96 K N 0.890 121.276 120.400 -0.024 0.000 2.296 96 K HA 0.134 4.388 4.320 -0.109 0.000 0.200 96 K C 0.741 177.332 176.600 -0.016 0.000 1.048 96 K CA 0.492 56.770 56.287 -0.015 0.000 0.966 96 K CB 0.113 32.612 32.500 -0.001 0.000 0.754 96 K HN 0.104 nan 8.250 nan 0.000 0.466 97 K N 0.932 121.319 120.400 -0.021 0.000 2.478 97 K HA 0.225 4.479 4.320 -0.109 0.000 0.236 97 K C -0.387 176.196 176.600 -0.029 0.000 1.021 97 K CA 0.116 56.390 56.287 -0.023 0.000 1.010 97 K CB 0.731 33.217 32.500 -0.024 0.000 1.331 97 K HN 0.261 nan 8.250 nan 0.000 0.470 98 G N 2.656 111.441 108.800 -0.025 0.000 2.741 98 G HA2 -0.266 3.628 3.960 -0.109 0.000 0.222 98 G HA3 -0.266 3.628 3.960 -0.109 0.000 0.222 98 G C -0.097 174.786 174.900 -0.029 0.000 1.364 98 G CA -0.275 44.810 45.100 -0.024 0.000 0.866 98 G HN 0.577 nan 8.290 nan 0.000 0.555 99 N N 0.141 118.827 118.700 -0.024 0.000 2.203 99 N HA 0.059 4.733 4.740 -0.109 0.000 0.207 99 N C 0.493 175.991 175.510 -0.021 0.000 1.130 99 N CA 0.317 53.353 53.050 -0.023 0.000 0.861 99 N CB 0.758 39.236 38.487 -0.014 0.000 1.005 99 N HN 0.607 nan 8.380 nan 0.000 0.507 100 K N 2.383 122.767 120.400 -0.026 0.000 2.264 100 K HA 0.316 4.571 4.320 -0.109 0.000 0.277 100 K C -2.570 173.980 176.600 -0.084 0.000 1.067 100 K CA -1.533 54.739 56.287 -0.024 0.000 0.900 100 K CB 1.017 33.514 32.500 -0.006 0.000 1.124 100 K HN -0.178 nan 8.250 nan 0.000 0.469 101 P HA 0.043 nan 4.420 nan 0.000 0.269 101 P C -1.202 175.732 177.300 -0.609 0.000 1.209 101 P CA -0.213 62.660 63.100 -0.380 0.000 0.776 101 P CB 0.616 32.050 31.700 -0.444 0.000 0.876 102 D N 1.224 121.291 120.400 -0.556 0.000 2.408 102 D HA 0.269 4.844 4.640 -0.109 0.000 0.243 102 D C -0.737 175.382 176.300 -0.302 0.000 1.075 102 D CA -0.491 53.313 54.000 -0.327 0.000 0.832 102 D CB 0.414 41.182 40.800 -0.054 0.000 1.162 102 D HN 0.133 nan 8.370 nan 0.000 0.515 103 F N 2.184 122.290 119.950 0.261 0.000 2.639 103 F HA 0.094 4.550 4.527 -0.119 0.000 0.302 103 F C 2.152 178.058 175.800 0.177 0.000 1.097 103 F CA -0.464 57.695 58.000 0.265 0.000 1.294 103 F CB -0.143 39.069 39.000 0.353 0.000 1.027 103 F HN 0.531 nan 8.300 nan 0.000 0.550 104 H N 0.345 119.514 119.070 0.164 0.000 2.460 104 H HA -0.130 4.360 4.556 -0.109 0.000 0.297 104 H C 1.581 176.921 175.328 0.020 0.000 1.103 104 H CA 1.478 57.571 56.048 0.075 0.000 1.292 104 H CB -0.610 29.174 29.762 0.036 0.000 1.376 104 H HN 0.378 nan 8.280 nan 0.000 0.531 105 L N 0.831 121.743 121.223 -0.518 0.000 2.610 105 L HA 0.205 4.479 4.340 -0.109 0.000 0.232 105 L C 1.236 177.828 176.870 -0.464 0.000 1.149 105 L CA 0.178 54.733 54.840 -0.475 0.000 0.872 105 L CB -0.214 41.672 42.059 -0.289 0.000 0.992 105 L HN 0.256 nan 8.230 nan 0.000 0.447 106 A N 0.742 123.454 122.820 -0.180 0.000 2.331 106 A HA 0.188 4.442 4.320 -0.109 0.000 0.283 106 A C 0.270 177.735 177.584 -0.197 0.000 1.142 106 A CA -0.354 51.581 52.037 -0.170 0.000 0.812 106 A CB 0.288 19.423 19.000 0.226 0.000 1.074 106 A HN 0.147 nan 8.150 nan 0.000 0.497 107 K N 2.099 122.353 120.400 -0.244 0.000 2.511 107 K HA -0.049 4.206 4.320 -0.109 0.000 0.280 107 K C 0.473 177.037 176.600 -0.061 0.000 1.008 107 K CA 0.106 56.291 56.287 -0.170 0.000 1.050 107 K CB 0.398 32.811 32.500 -0.145 0.000 0.889 107 K HN 0.806 nan 8.250 nan 0.000 0.484 108 E N 5.208 125.369 120.200 -0.064 0.000 2.452 108 E HA -0.063 4.221 4.350 -0.109 0.000 0.261 108 E C -1.852 174.757 176.600 0.015 0.000 0.987 108 E CA -1.251 55.127 56.400 -0.036 0.000 0.926 108 E CB 0.824 30.501 29.700 -0.038 0.000 0.934 108 E HN 0.450 nan 8.360 nan 0.000 0.452 109 P HA -0.231 nan 4.420 nan 0.000 0.219 109 P C 0.800 178.155 177.300 0.091 0.000 1.161 109 P CA 1.602 64.784 63.100 0.135 0.000 0.909 109 P CB 0.173 31.925 31.700 0.086 0.000 0.793 110 N N -0.641 118.074 118.700 0.024 0.000 2.084 110 N HA -0.148 4.527 4.740 -0.109 0.000 0.190 110 N C 1.651 177.148 175.510 -0.022 0.000 1.030 110 N CA 1.272 54.312 53.050 -0.017 0.000 0.849 110 N CB -0.607 37.874 38.487 -0.011 0.000 1.012 110 N HN 0.391 nan 8.380 nan 0.000 0.423 111 E N 0.810 121.012 120.200 0.003 0.000 2.152 111 E HA -0.013 4.272 4.350 -0.109 0.000 0.192 111 E C 1.937 178.581 176.600 0.073 0.000 0.983 111 E CA 0.769 57.182 56.400 0.021 0.000 0.818 111 E CB -0.036 29.659 29.700 -0.008 0.000 0.758 111 E HN 0.330 nan 8.360 nan 0.000 0.467 112 A N 1.411 124.289 122.820 0.095 0.000 1.930 112 A HA -0.155 4.100 4.320 -0.109 0.000 0.217 112 A C 2.176 179.843 177.584 0.138 0.000 1.175 112 A CA 0.951 53.125 52.037 0.229 0.000 0.627 112 A CB -0.449 18.774 19.000 0.371 0.000 0.815 112 A HN 0.227 nan 8.150 nan 0.000 0.443 113 L N -0.415 120.631 121.223 -0.295 0.000 2.027 113 L HA -0.074 4.200 4.340 -0.109 0.000 0.206 113 L C 2.207 178.966 176.870 -0.185 0.000 1.074 113 L CA 2.144 56.514 54.840 -0.784 0.000 0.745 113 L CB -0.486 41.025 42.059 -0.913 0.000 0.898 113 L HN 0.402 nan 8.230 nan 0.000 0.433 114 I N -1.411 119.131 120.570 -0.047 0.000 2.286 114 I HA -0.265 3.839 4.170 -0.109 0.000 0.248 114 I C 2.217 178.421 176.117 0.145 0.000 1.115 114 I CA 1.384 62.707 61.300 0.039 0.000 1.392 114 I CB -0.343 37.675 38.000 0.031 0.000 1.065 114 I HN 0.323 nan 8.210 nan 0.000 0.418 115 F N 0.052 120.052 119.950 0.083 0.000 2.146 115 F HA -0.238 4.220 4.527 -0.114 0.000 0.298 115 F C 2.344 178.298 175.800 0.255 0.000 1.096 115 F CA 1.993 60.100 58.000 0.178 0.000 1.275 115 F CB -0.783 38.332 39.000 0.192 0.000 1.008 115 F HN 0.266 nan 8.300 nan 0.000 0.480 116 Y N 1.252 121.694 120.300 0.238 0.000 2.128 116 Y HA -0.310 4.170 4.550 -0.116 0.000 0.284 116 Y C 2.283 178.251 175.900 0.114 0.000 1.154 116 Y CA 2.276 60.500 58.100 0.207 0.000 1.149 116 Y CB -0.809 37.834 38.460 0.305 0.000 0.976 116 Y HN 0.006 nan 8.280 nan 0.000 0.505 117 N N 0.514 119.279 118.700 0.108 0.000 2.223 117 N HA -0.151 4.523 4.740 -0.109 0.000 0.185 117 N C 1.705 177.192 175.510 -0.039 0.000 1.016 117 N CA 1.425 54.476 53.050 0.002 0.000 0.863 117 N CB -0.316 38.203 38.487 0.053 0.000 0.983 117 N HN 0.419 nan 8.380 nan 0.000 0.429 118 K N 0.530 120.911 120.400 -0.033 0.000 2.057 118 K HA 0.025 4.280 4.320 -0.109 0.000 0.207 118 K C 1.998 178.673 176.600 0.124 0.000 1.049 118 K CA 0.764 57.027 56.287 -0.040 0.000 0.931 118 K CB -0.086 32.311 32.500 -0.172 0.000 0.714 118 K HN 0.124 nan 8.250 nan 0.000 0.440 119 I N 0.994 121.585 120.570 0.034 0.000 2.179 119 I HA -0.296 3.808 4.170 -0.109 0.000 0.242 119 I C 1.932 178.084 176.117 0.057 0.000 1.088 119 I CA 0.818 62.101 61.300 -0.027 0.000 1.357 119 I CB -0.231 37.699 38.000 -0.118 0.000 1.051 119 I HN 0.141 nan 8.210 nan 0.000 0.409 120 I N 0.513 121.061 120.570 -0.037 0.000 2.179 120 I HA -0.287 3.817 4.170 -0.109 0.000 0.242 120 I C 2.196 178.371 176.117 0.095 0.000 1.088 120 I CA 1.640 62.950 61.300 0.018 0.000 1.357 120 I CB -1.485 36.406 38.000 -0.181 0.000 1.051 120 I HN 0.267 nan 8.210 nan 0.000 0.409 121 D N 0.608 121.039 120.400 0.051 0.000 2.123 121 D HA -0.233 4.341 4.640 -0.109 0.000 0.196 121 D C 2.124 178.481 176.300 0.095 0.000 0.992 121 D CA 1.366 55.401 54.000 0.058 0.000 0.833 121 D CB -0.081 40.732 40.800 0.022 0.000 0.954 121 D HN 0.328 nan 8.370 nan 0.000 0.455 122 E N -0.242 120.034 120.200 0.126 0.000 2.106 122 E HA -0.123 4.162 4.350 -0.109 0.000 0.192 122 E C 1.878 178.502 176.600 0.040 0.000 0.984 122 E CA 0.574 57.036 56.400 0.104 0.000 0.806 122 E CB -0.368 29.430 29.700 0.163 0.000 0.750 122 E HN 0.147 nan 8.360 nan 0.000 0.458 123 F N 1.101 121.062 119.950 0.018 0.000 2.095 123 F HA -0.131 4.329 4.527 -0.111 0.000 0.298 123 F C 2.105 177.943 175.800 0.063 0.000 1.104 123 F CA 1.601 59.618 58.000 0.028 0.000 1.232 123 F CB -0.218 38.785 39.000 0.005 0.000 0.987 123 F HN 0.009 nan 8.300 nan 0.000 0.475 124 K N -0.044 120.498 120.400 0.238 0.000 2.057 124 K HA -0.216 4.038 4.320 -0.109 0.000 0.207 124 K C 2.093 178.754 176.600 0.101 0.000 1.049 124 K CA 1.546 57.906 56.287 0.123 0.000 0.931 124 K CB -0.265 32.273 32.500 0.062 0.000 0.714 124 K HN 0.141 nan 8.250 nan 0.000 0.440 125 K N 1.466 121.922 120.400 0.094 0.000 2.032 125 K HA -0.212 4.042 4.320 -0.109 0.000 0.209 125 K C 2.023 178.675 176.600 0.086 0.000 1.048 125 K CA 1.612 57.943 56.287 0.073 0.000 0.927 125 K CB 0.080 32.618 32.500 0.063 0.000 0.712 125 K HN 0.140 nan 8.250 nan 0.000 0.441 126 Q N -1.472 118.389 119.800 0.102 0.000 2.378 126 Q HA -0.102 4.173 4.340 -0.109 0.000 0.205 126 Q C 0.791 176.903 176.000 0.188 0.000 0.954 126 Q CA 0.707 56.568 55.803 0.097 0.000 0.901 126 Q CB 0.205 28.961 28.738 0.031 0.000 0.981 126 Q HN 0.345 nan 8.270 nan 0.000 0.483 127 Y N -0.375 119.963 120.300 0.064 0.000 2.502 127 Y HA 0.381 4.864 4.550 -0.112 0.000 0.106 127 Y C -0.559 175.364 175.900 0.039 0.000 0.968 127 Y CA -0.637 57.497 58.100 0.057 0.000 1.766 127 Y CB 0.514 39.029 38.460 0.092 0.000 1.112 127 Y HN -0.184 nan 8.280 nan 0.000 0.272 128 N N 0.842 119.431 118.700 -0.185 0.000 2.308 128 N HA 0.102 4.776 4.740 -0.109 0.000 0.283 128 N C -0.109 175.270 175.510 -0.219 0.000 1.105 128 N CA -0.154 52.752 53.050 -0.239 0.000 0.840 128 N CB 1.778 40.061 38.487 -0.340 0.000 1.633 128 N HN 0.588 nan 8.380 nan 0.000 0.476 129 D N 1.235 121.571 120.400 -0.108 0.000 2.126 129 D HA -0.189 4.385 4.640 -0.109 0.000 0.190 129 D C 0.158 176.396 176.300 -0.105 0.000 1.001 129 D CA 1.511 55.466 54.000 -0.074 0.000 0.841 129 D CB 0.323 41.096 40.800 -0.045 0.000 0.949 129 D HN 0.562 nan 8.370 nan 0.000 0.446 130 D N -0.232 120.092 120.400 -0.128 0.000 2.378 130 D HA -0.065 4.509 4.640 -0.109 0.000 0.222 130 D C 1.451 177.660 176.300 -0.152 0.000 0.980 130 D CA 0.505 54.435 54.000 -0.117 0.000 0.907 130 D CB 0.134 40.874 40.800 -0.100 0.000 0.899 130 D HN 0.210 nan 8.370 nan 0.000 0.527 131 K N 0.044 120.294 120.400 -0.249 0.000 2.358 131 K HA 0.149 4.403 4.320 -0.109 0.000 0.197 131 K C 0.244 176.760 176.600 -0.141 0.000 1.025 131 K CA -0.120 56.009 56.287 -0.262 0.000 1.104 131 K CB 1.607 33.714 32.500 -0.655 0.000 0.855 131 K HN 0.084 nan 8.250 nan 0.000 0.531 132 I N 1.987 122.484 120.570 -0.122 0.000 2.354 132 I HA 0.267 4.371 4.170 -0.109 0.000 0.286 132 I C -0.260 175.807 176.117 -0.083 0.000 1.007 132 I CA -0.920 60.320 61.300 -0.101 0.000 1.167 132 I CB 1.212 39.166 38.000 -0.076 0.000 1.320 132 I HN -0.280 nan 8.210 nan 0.000 0.458 133 K N 6.525 126.874 120.400 -0.086 0.000 2.203 133 K HA 0.780 5.034 4.320 -0.109 0.000 0.251 133 K C -0.303 176.272 176.600 -0.041 0.000 0.944 133 K CA -0.467 55.789 56.287 -0.052 0.000 0.829 133 K CB 2.523 34.996 32.500 -0.046 0.000 1.125 133 K HN 0.639 nan 8.250 nan 0.000 0.430 134 I N -2.636 117.942 120.570 0.013 0.000 3.239 134 I HA 0.797 4.902 4.170 -0.109 0.000 0.314 134 I C 0.171 176.335 176.117 0.078 0.000 1.126 134 I CA -1.015 60.337 61.300 0.088 0.000 0.973 134 I CB 2.013 40.122 38.000 0.182 0.000 1.252 134 I HN 0.550 nan 8.210 nan 0.000 0.463 135 G N 0.952 109.817 108.800 0.108 0.000 3.392 135 G HA2 0.426 4.320 3.960 -0.109 0.000 0.188 135 G HA3 0.426 4.320 3.960 -0.109 0.000 0.188 135 G C -0.939 174.008 174.900 0.078 0.000 1.485 135 G CA -0.495 44.639 45.100 0.056 0.000 0.943 135 G HN 0.675 nan 8.290 nan 0.000 0.627 136 K N 0.081 120.511 120.400 0.049 0.000 2.656 136 K HA 0.329 4.583 4.320 -0.109 0.000 0.241 136 K C -1.393 175.242 176.600 0.059 0.000 0.967 136 K CA -0.686 55.644 56.287 0.073 0.000 0.946 136 K CB 1.045 33.580 32.500 0.057 0.000 1.164 136 K HN 0.252 nan 8.250 nan 0.000 0.459 137 F N 2.482 122.387 119.950 -0.076 0.000 2.623 137 F HA 0.096 4.561 4.527 -0.104 0.000 0.383 137 F C 1.425 177.192 175.800 -0.055 0.000 1.077 137 F CA 2.308 60.223 58.000 -0.143 0.000 1.268 137 F CB 0.662 39.543 39.000 -0.197 0.000 1.053 137 F HN 0.907 nan 8.300 nan 0.000 0.571 138 G N 3.545 112.179 108.800 -0.276 0.000 2.168 138 G HA2 -0.317 3.578 3.960 -0.109 0.000 0.263 138 G HA3 -0.317 3.578 3.960 -0.109 0.000 0.263 138 G C -0.104 174.798 174.900 0.004 0.000 0.977 138 G CA 0.152 45.210 45.100 -0.070 0.000 0.659 138 G HN 0.710 nan 8.290 nan 0.000 0.533 139 N N -0.796 117.904 118.700 0.000 0.000 2.370 139 N HA 0.425 5.100 4.740 -0.109 0.000 0.303 139 N C -0.566 174.975 175.510 0.053 0.000 1.103 139 N CA -0.676 52.405 53.050 0.052 0.000 0.848 139 N CB 1.517 40.042 38.487 0.065 0.000 1.235 139 N HN 0.163 nan 8.380 nan 0.000 0.496 140 Y N 1.574 121.875 120.300 0.001 0.000 2.610 140 Y HA 0.076 4.565 4.550 -0.101 0.000 0.332 140 Y C -0.368 175.535 175.900 0.005 0.000 1.201 140 Y CA 0.634 58.735 58.100 0.002 0.000 1.465 140 Y CB 0.387 38.850 38.460 0.006 0.000 1.283 140 Y HN 0.375 nan 8.280 nan 0.000 0.563 141 M N 5.494 124.627 119.600 -0.780 0.000 2.457 141 M HA 0.223 4.637 4.480 -0.109 0.000 0.300 141 M C -1.316 174.598 176.300 -0.644 0.000 1.141 141 M CA -0.699 54.309 55.300 -0.486 0.000 0.901 141 M CB 2.141 34.600 32.600 -0.235 0.000 1.687 141 M HN 0.700 nan 8.290 nan 0.000 0.449 142 N N 3.057 121.609 118.700 -0.247 0.000 2.469 142 N HA 0.569 5.243 4.740 -0.109 0.000 0.253 142 N C -1.689 173.793 175.510 -0.047 0.000 0.970 142 N CA -0.366 52.626 53.050 -0.096 0.000 0.940 142 N CB 0.814 39.341 38.487 0.066 0.000 1.128 142 N HN 0.560 nan 8.380 nan 0.000 0.503 143 I N 1.919 122.470 120.570 -0.032 0.000 2.390 143 I HA 0.257 4.361 4.170 -0.109 0.000 0.283 143 I C -0.693 175.441 176.117 0.027 0.000 1.016 143 I CA -0.930 60.373 61.300 0.005 0.000 1.151 143 I CB 1.268 39.286 38.000 0.030 0.000 1.293 143 I HN 0.324 nan 8.210 nan 0.000 0.458 144 D N 6.530 126.942 120.400 0.020 0.000 2.359 144 D HA 0.201 4.775 4.640 -0.109 0.000 0.250 144 D C -0.203 176.113 176.300 0.025 0.000 1.264 144 D CA 0.210 54.224 54.000 0.023 0.000 0.911 144 D CB 1.649 42.459 40.800 0.017 0.000 1.056 144 D HN 0.098 nan 8.370 nan 0.000 0.499 145 V N 2.798 122.735 119.914 0.039 0.000 2.398 145 V HA 0.213 4.267 4.120 -0.109 0.000 0.286 145 V C 0.591 176.705 176.094 0.033 0.000 1.026 145 V CA -0.591 61.735 62.300 0.044 0.000 0.868 145 V CB 1.930 33.805 31.823 0.087 0.000 0.982 145 V HN 0.395 nan 8.190 nan 0.000 0.443 146 T N 5.166 119.734 114.554 0.023 0.000 2.997 146 T HA 0.217 4.501 4.350 -0.109 0.000 0.311 146 T C 0.338 175.051 174.700 0.021 0.000 1.079 146 T CA -0.262 61.849 62.100 0.017 0.000 0.982 146 T CB -0.615 68.258 68.868 0.008 0.000 1.032 146 T HN 0.569 nan 8.240 nan 0.000 0.581 147 N N 3.250 121.965 118.700 0.024 0.000 2.483 147 N HA 0.018 4.693 4.740 -0.109 0.000 0.264 147 N C -0.449 175.067 175.510 0.010 0.000 1.197 147 N CA 0.055 53.119 53.050 0.023 0.000 0.927 147 N CB 0.877 39.380 38.487 0.026 0.000 1.065 147 N HN 0.512 nan 8.380 nan 0.000 0.461 148 D N 1.497 121.897 120.400 -0.001 0.000 2.485 148 D HA 0.411 4.986 4.640 -0.109 0.000 0.229 148 D C 0.823 177.099 176.300 -0.039 0.000 1.101 148 D CA -0.176 53.816 54.000 -0.013 0.000 0.906 148 D CB -0.054 40.745 40.800 -0.001 0.000 1.019 148 D HN 0.764 nan 8.370 nan 0.000 0.516 149 G N 4.166 112.952 108.800 -0.023 0.000 3.246 149 G HA2 -0.138 3.756 3.960 -0.109 0.000 0.196 149 G HA3 -0.138 3.756 3.960 -0.109 0.000 0.196 149 G C -1.774 173.125 174.900 -0.002 0.000 2.019 149 G CA -0.192 44.894 45.100 -0.024 0.000 1.385 149 G HN 0.575 nan 8.290 nan 0.000 0.484 150 P HA 0.702 nan 4.420 nan 0.000 0.276 150 P C -1.077 176.235 177.300 0.020 0.000 1.261 150 P CA -0.324 62.780 63.100 0.007 0.000 0.800 150 P CB 1.887 33.596 31.700 0.014 0.000 1.066 151 V N 0.821 120.743 119.914 0.014 0.000 2.409 151 V HA 0.284 4.338 4.120 -0.109 0.000 0.290 151 V C -0.333 175.785 176.094 0.040 0.000 1.017 151 V CA -0.309 62.022 62.300 0.052 0.000 0.841 151 V CB 1.662 33.518 31.823 0.055 0.000 1.003 151 V HN 0.687 nan 8.190 nan 0.000 0.426 152 T N 6.373 120.958 114.554 0.051 0.000 2.786 152 T HA 0.620 4.905 4.350 -0.109 0.000 0.283 152 T C -0.462 174.273 174.700 0.058 0.000 0.992 152 T CA -0.383 61.752 62.100 0.057 0.000 0.954 152 T CB 1.245 70.141 68.868 0.047 0.000 0.934 152 T HN 0.242 nan 8.240 nan 0.000 0.440 153 I N 3.386 124.000 120.570 0.074 0.000 2.404 153 I HA 0.398 4.503 4.170 -0.109 0.000 0.293 153 I C -0.765 175.434 176.117 0.137 0.000 0.992 153 I CA -1.190 60.152 61.300 0.069 0.000 1.149 153 I CB 1.595 39.613 38.000 0.031 0.000 1.315 153 I HN 0.688 nan 8.210 nan 0.000 0.446 154 Y N 6.989 127.292 120.300 0.005 0.000 2.341 154 Y HA 0.670 5.127 4.550 -0.154 0.000 0.338 154 Y C -0.955 174.960 175.900 0.025 0.000 0.965 154 Y CA -0.688 57.420 58.100 0.013 0.000 1.108 154 Y CB 1.431 39.885 38.460 -0.010 0.000 1.180 154 Y HN 0.415 nan 8.280 nan 0.000 0.458 155 I N 5.855 126.044 120.570 -0.634 0.000 2.498 155 I HA 0.275 4.379 4.170 -0.109 0.000 0.290 155 I C -1.400 174.328 176.117 -0.648 0.000 1.032 155 I CA -0.785 60.251 61.300 -0.441 0.000 1.073 155 I CB 1.923 39.864 38.000 -0.098 0.000 1.251 155 I HN 0.537 nan 8.210 nan 0.000 0.426 156 D N 3.701 123.860 120.400 -0.401 0.000 2.481 156 D HA 0.188 4.762 4.640 -0.109 0.000 0.246 156 D C 0.975 177.229 176.300 -0.077 0.000 1.109 156 D CA -0.381 53.503 54.000 -0.193 0.000 0.845 156 D CB 1.806 42.588 40.800 -0.030 0.000 1.160 156 D HN 0.659 nan 8.370 nan 0.000 0.534 157 T N 0.882 115.411 114.554 -0.040 0.000 3.072 157 T HA -0.151 4.133 4.350 -0.109 0.000 0.266 157 T C 1.601 176.248 174.700 -0.089 0.000 1.127 157 T CA 0.924 62.947 62.100 -0.129 0.000 1.107 157 T CB -0.267 68.558 68.868 -0.071 0.000 0.910 157 T HN 0.439 nan 8.240 nan 0.000 0.513 158 H N 1.874 120.886 119.070 -0.096 0.000 2.457 158 H HA 0.018 4.508 4.556 -0.111 0.000 0.294 158 H C 1.495 176.769 175.328 -0.090 0.000 1.064 158 H CA 1.436 57.430 56.048 -0.090 0.000 1.330 158 H CB -0.391 29.326 29.762 -0.076 0.000 1.395 158 H HN 0.322 nan 8.280 nan 0.000 0.541 159 D N 0.178 120.526 120.400 -0.088 0.000 2.264 159 D HA -0.076 4.499 4.640 -0.109 0.000 0.208 159 D C 0.538 176.729 176.300 -0.182 0.000 0.966 159 D CA 0.572 54.498 54.000 -0.125 0.000 0.864 159 D CB 0.177 40.948 40.800 -0.049 0.000 0.933 159 D HN 0.365 nan 8.370 nan 0.000 0.499 160 I N 1.230 121.652 120.570 -0.247 0.000 2.664 160 I HA 0.179 4.283 4.170 -0.109 0.000 0.308 160 I C 0.803 176.773 176.117 -0.246 0.000 0.984 160 I CA -0.700 60.420 61.300 -0.300 0.000 1.213 160 I CB 0.660 38.300 38.000 -0.599 0.000 1.379 160 I HN -0.197 nan 8.210 nan 0.000 0.501 161 N N 0.000 118.587 118.700 -0.188 0.000 1.763 161 N HA 0.000 4.674 4.740 -0.109 0.000 0.220 161 N CA 0.000 52.970 53.050 -0.133 0.000 0.885 161 N CB 0.000 38.430 38.487 -0.095 0.000 1.341 161 N HN 0.000 nan 8.380 nan 0.000 0.667