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 3ko2_1_A DATA FIRST_RESID 6 DATA SEQUENCE TLQPTEAAYI AGFLDGDGSI YARLIPRPDY KDIKYQVELA ISFIQRKDKF DATA SEQUENCE PYLQDIYDQL GKRGTLRKDR GDGIADYTIW GSTHLSIILP DLVPYLRIKK DATA SEQUENCE KQANRILHII NLYPQAQKNP SKFLDLVKIV DDVQNLNKRA DELKSTNYDR DATA SEQUENCE LLEEFLKAGK I 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.703 174.700 0.006 0.000 1.109 6 T CA 0.000 62.104 62.100 0.006 0.000 1.349 6 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 7 L N 3.621 124.854 121.223 0.017 0.000 2.313 7 L HA 0.459 4.794 4.340 -0.008 0.000 0.282 7 L C 0.588 177.474 176.870 0.027 0.000 1.092 7 L CA -0.411 54.442 54.840 0.021 0.000 0.831 7 L CB 1.046 43.130 42.059 0.042 0.000 1.159 7 L HN 0.317 nan 8.230 nan 0.000 0.442 8 Q N 4.726 124.532 119.800 0.009 0.000 2.394 8 Q HA 0.109 4.444 4.340 -0.008 0.000 0.248 8 Q C -1.532 174.471 176.000 0.005 0.000 0.992 8 Q CA -1.563 54.244 55.803 0.006 0.000 0.888 8 Q CB 1.006 29.735 28.738 -0.016 0.000 1.257 8 Q HN 0.374 nan 8.270 nan 0.000 0.462 9 P HA -0.159 nan 4.420 nan 0.000 0.218 9 P C 1.228 178.395 177.300 -0.222 0.000 1.148 9 P CA 1.684 64.786 63.100 0.002 0.000 0.822 9 P CB 0.095 31.848 31.700 0.088 0.000 0.784 10 T N -3.640 110.832 114.554 -0.137 0.000 3.023 10 T HA 0.003 4.348 4.350 -0.008 0.000 0.266 10 T C 1.604 176.242 174.700 -0.103 0.000 1.093 10 T CA 0.716 62.726 62.100 -0.149 0.000 1.129 10 T CB -0.645 68.173 68.868 -0.082 0.000 0.899 10 T HN 0.204 nan 8.240 nan 0.000 0.491 11 E N 1.427 121.584 120.200 -0.071 0.000 2.158 11 E HA 0.145 4.491 4.350 -0.008 0.000 0.191 11 E C 2.567 179.181 176.600 0.024 0.000 0.982 11 E CA 0.779 57.165 56.400 -0.023 0.000 0.823 11 E CB -0.230 29.453 29.700 -0.030 0.000 0.766 11 E HN 0.655 nan 8.360 nan 0.000 0.468 12 A N 1.704 124.510 122.820 -0.024 0.000 1.873 12 A HA -0.043 4.272 4.320 -0.008 0.000 0.215 12 A C 2.433 179.994 177.584 -0.038 0.000 1.186 12 A CA 1.486 53.542 52.037 0.032 0.000 0.616 12 A CB -0.666 18.414 19.000 0.133 0.000 0.823 12 A HN 0.271 nan 8.150 nan 0.000 0.442 13 A N -1.400 121.193 122.820 -0.379 0.000 1.908 13 A HA -0.184 4.131 4.320 -0.008 0.000 0.218 13 A C 2.151 179.709 177.584 -0.043 0.000 1.181 13 A CA 1.802 53.614 52.037 -0.375 0.000 0.627 13 A CB -0.883 17.752 19.000 -0.609 0.000 0.818 13 A HN 0.775 nan 8.150 nan 0.000 0.445 14 Y N 0.378 120.623 120.300 -0.091 0.000 2.181 14 Y HA -0.171 4.375 4.550 -0.007 0.000 0.288 14 Y C 2.008 177.961 175.900 0.087 0.000 1.146 14 Y CA 1.937 60.030 58.100 -0.011 0.000 1.164 14 Y CB -0.171 38.261 38.460 -0.046 0.000 0.982 14 Y HN 0.273 nan 8.280 nan 0.000 0.515 15 I N -0.020 120.654 120.570 0.174 0.000 2.315 15 I HA -0.264 3.902 4.170 -0.008 0.000 0.248 15 I C 2.630 178.887 176.117 0.233 0.000 1.117 15 I CA 1.027 62.462 61.300 0.224 0.000 1.404 15 I CB -0.705 37.446 38.000 0.251 0.000 1.071 15 I HN 0.334 nan 8.210 nan 0.000 0.419 16 A N 1.051 123.966 122.820 0.157 0.000 1.933 16 A HA -0.094 4.221 4.320 -0.008 0.000 0.218 16 A C 2.432 180.056 177.584 0.065 0.000 1.175 16 A CA 1.808 53.925 52.037 0.132 0.000 0.628 16 A CB -1.300 17.803 19.000 0.171 0.000 0.814 16 A HN 0.447 nan 8.150 nan 0.000 0.444 17 G N -1.403 107.405 108.800 0.013 0.000 2.404 17 G HA2 -0.203 3.752 3.960 -0.008 0.000 0.215 17 G HA3 -0.203 3.752 3.960 -0.008 0.000 0.215 17 G C 1.425 176.296 174.900 -0.048 0.000 1.174 17 G CA 1.121 46.196 45.100 -0.041 0.000 0.780 17 G HN 0.472 nan 8.290 nan 0.000 0.537 18 F N 0.643 120.440 119.950 -0.255 0.000 2.325 18 F HA 0.144 4.667 4.527 -0.006 0.000 0.299 18 F C 2.124 177.949 175.800 0.042 0.000 1.090 18 F CA 0.573 58.464 58.000 -0.182 0.000 1.392 18 F CB 0.002 38.828 39.000 -0.290 0.000 1.053 18 F HN 0.110 nan 8.300 nan 0.000 0.521 19 L N 0.197 121.467 121.223 0.078 0.000 2.095 19 L HA -0.073 4.263 4.340 -0.008 0.000 0.204 19 L C 1.889 178.644 176.870 -0.191 0.000 1.080 19 L CA 1.836 56.617 54.840 -0.097 0.000 0.759 19 L CB -1.111 40.916 42.059 -0.053 0.000 0.914 19 L HN -0.077 nan 8.230 nan 0.000 0.439 20 D N -0.317 120.016 120.400 -0.112 0.000 2.218 20 D HA -0.105 4.530 4.640 -0.008 0.000 0.204 20 D C 1.919 178.137 176.300 -0.136 0.000 0.976 20 D CA 1.255 55.192 54.000 -0.104 0.000 0.853 20 D CB -0.138 40.629 40.800 -0.056 0.000 0.939 20 D HN 0.529 nan 8.370 nan 0.000 0.481 21 G N 0.211 108.902 108.800 -0.182 0.000 2.551 21 G HA2 -0.144 3.811 3.960 -0.008 0.000 0.214 21 G HA3 -0.144 3.811 3.960 -0.008 0.000 0.214 21 G C 1.003 175.743 174.900 -0.266 0.000 1.250 21 G CA 0.329 45.309 45.100 -0.200 0.000 0.825 21 G HN 0.061 nan 8.290 nan 0.000 0.549 22 D N 0.331 120.451 120.400 -0.468 0.000 2.368 22 D HA 0.290 4.925 4.640 -0.008 0.000 0.218 22 D C 1.049 177.145 176.300 -0.340 0.000 1.112 22 D CA 0.075 53.828 54.000 -0.412 0.000 0.834 22 D CB 0.700 41.184 40.800 -0.527 0.000 0.953 22 D HN 0.278 nan 8.370 nan 0.000 0.505 23 G N -0.807 107.779 108.800 -0.357 0.000 2.820 23 G HA2 0.542 4.498 3.960 -0.008 0.000 0.291 23 G HA3 0.542 4.498 3.960 -0.008 0.000 0.291 23 G C -0.868 173.861 174.900 -0.286 0.000 1.323 23 G CA -0.438 44.427 45.100 -0.391 0.000 1.055 23 G HN 0.009 nan 8.290 nan 0.000 0.520 24 S N -1.237 114.284 115.700 -0.299 0.000 2.546 24 S HA 0.589 5.055 4.470 -0.008 0.000 0.272 24 S C -1.231 173.310 174.600 -0.098 0.000 1.140 24 S CA -0.639 57.478 58.200 -0.137 0.000 0.920 24 S CB 0.980 64.148 63.200 -0.052 0.000 1.083 24 S HN 0.428 nan 8.310 nan 0.000 0.476 25 I N 6.010 126.556 120.570 -0.040 0.000 2.420 25 I HA 0.431 4.596 4.170 -0.008 0.000 0.282 25 I C -0.889 175.253 176.117 0.041 0.000 1.019 25 I CA -0.665 60.602 61.300 -0.056 0.000 1.130 25 I CB 0.882 38.826 38.000 -0.093 0.000 1.262 25 I HN 0.766 nan 8.210 nan 0.000 0.454 26 Y N 4.928 125.171 120.300 -0.094 0.000 2.705 26 Y HA 0.956 5.501 4.550 -0.008 0.000 0.332 26 Y C -0.956 174.919 175.900 -0.040 0.000 1.157 26 Y CA -1.218 56.844 58.100 -0.062 0.000 1.091 26 Y CB 1.635 40.062 38.460 -0.055 0.000 1.301 26 Y HN 0.442 nan 8.280 nan 0.000 0.488 27 A N 1.436 124.324 122.820 0.113 0.000 2.594 27 A HA 0.902 5.218 4.320 -0.008 0.000 0.295 27 A C -1.362 176.304 177.584 0.137 0.000 1.071 27 A CA -0.879 51.172 52.037 0.023 0.000 0.685 27 A CB 1.988 20.967 19.000 -0.036 0.000 1.285 27 A HN 1.193 nan 8.150 nan 0.000 0.405 28 R N 0.443 121.010 120.500 0.111 0.000 2.733 28 R HA 0.729 5.064 4.340 -0.008 0.000 0.272 28 R C -2.119 174.245 176.300 0.106 0.000 1.029 28 R CA -0.919 55.255 56.100 0.123 0.000 0.888 28 R CB 0.929 31.340 30.300 0.186 0.000 1.251 28 R HN 0.488 nan 8.270 nan 0.000 0.464 29 L N 2.611 123.902 121.223 0.112 0.000 2.276 29 L HA 0.489 4.825 4.340 -0.008 0.000 0.286 29 L C -0.480 176.515 176.870 0.208 0.000 1.024 29 L CA -0.829 54.114 54.840 0.171 0.000 0.826 29 L CB 1.415 43.543 42.059 0.115 0.000 1.211 29 L HN 0.467 nan 8.230 nan 0.000 0.422 30 I N 5.547 126.226 120.570 0.182 0.000 2.325 30 I HA 0.248 4.414 4.170 -0.008 0.000 0.291 30 I C -2.093 174.035 176.117 0.018 0.000 1.019 30 I CA -2.001 59.353 61.300 0.089 0.000 1.302 30 I CB 1.054 39.065 38.000 0.017 0.000 1.401 30 I HN 0.281 nan 8.210 nan 0.000 0.485 31 P HA 0.136 nan 4.420 nan 0.000 0.271 31 P C -0.768 176.300 177.300 -0.386 0.000 1.233 31 P CA -0.169 62.712 63.100 -0.364 0.000 0.764 31 P CB 0.401 31.981 31.700 -0.201 0.000 0.825 32 R N 5.641 125.802 120.500 -0.564 0.000 2.352 32 R HA 0.233 4.568 4.340 -0.008 0.000 0.304 32 R C -2.077 174.022 176.300 -0.334 0.000 1.104 32 R CA -1.814 53.973 56.100 -0.523 0.000 0.991 32 R CB 1.198 30.833 30.300 -1.110 0.000 1.140 32 R HN 0.305 nan 8.270 nan 0.000 0.540 33 P HA -0.163 nan 4.420 nan 0.000 0.218 33 P C 0.576 177.867 177.300 -0.015 0.000 1.148 33 P CA 1.259 64.298 63.100 -0.101 0.000 0.822 33 P CB 0.316 31.971 31.700 -0.074 0.000 0.784 34 D N -2.952 117.474 120.400 0.042 0.000 2.349 34 D HA -0.113 4.522 4.640 -0.008 0.000 0.215 34 D C 0.462 176.880 176.300 0.197 0.000 1.016 34 D CA -0.090 53.972 54.000 0.103 0.000 0.870 34 D CB -1.231 39.628 40.800 0.099 0.000 0.917 34 D HN 0.209 nan 8.370 nan 0.000 0.524 35 Y N 1.026 121.299 120.300 -0.045 0.000 2.480 35 Y HA 0.039 4.584 4.550 -0.008 0.000 0.338 35 Y C 1.880 177.759 175.900 -0.036 0.000 1.220 35 Y CA -0.639 57.440 58.100 -0.036 0.000 1.430 35 Y CB 1.113 39.550 38.460 -0.039 0.000 1.311 35 Y HN -0.292 nan 8.280 nan 0.000 0.575 36 K N 1.036 121.466 120.400 0.051 0.000 2.027 36 K HA -0.140 4.175 4.320 -0.008 0.000 0.215 36 K C 1.284 177.895 176.600 0.018 0.000 1.027 36 K CA 1.368 57.662 56.287 0.011 0.000 0.967 36 K CB -0.365 32.114 32.500 -0.034 0.000 0.867 36 K HN 0.693 nan 8.250 nan 0.000 0.449 37 D N 0.662 121.056 120.400 -0.009 0.000 2.084 37 D HA -0.027 4.609 4.640 -0.008 0.000 0.199 37 D C 0.532 176.836 176.300 0.005 0.000 0.981 37 D CA 0.873 54.857 54.000 -0.025 0.000 0.841 37 D CB 0.071 40.829 40.800 -0.070 0.000 0.997 37 D HN 0.096 nan 8.370 nan 0.000 0.454 38 I N 1.552 122.122 120.570 -0.001 0.000 2.297 38 I HA 0.160 4.326 4.170 -0.008 0.000 0.291 38 I C 0.120 176.325 176.117 0.147 0.000 1.033 38 I CA -0.390 60.936 61.300 0.044 0.000 1.253 38 I CB 1.328 39.218 38.000 -0.184 0.000 1.396 38 I HN 0.039 nan 8.210 nan 0.000 0.476 39 K N 6.134 126.612 120.400 0.129 0.000 3.141 39 K HA 0.368 4.684 4.320 -0.008 0.000 0.248 39 K C -1.199 175.149 176.600 -0.420 0.000 1.282 39 K CA -0.279 55.977 56.287 -0.053 0.000 1.251 39 K CB -0.183 32.237 32.500 -0.133 0.000 1.533 39 K HN 0.409 nan 8.250 nan 0.000 0.409 40 Y N 0.213 120.467 120.300 -0.077 0.000 2.504 40 Y HA 0.240 4.785 4.550 -0.008 0.000 0.344 40 Y C -0.423 175.497 175.900 0.034 0.000 1.023 40 Y CA -1.000 57.068 58.100 -0.054 0.000 1.020 40 Y CB 2.420 40.937 38.460 0.095 0.000 1.282 40 Y HN 0.176 nan 8.280 nan 0.000 0.454 41 Q N 2.066 121.934 119.800 0.113 0.000 2.282 41 Q HA 0.584 4.919 4.340 -0.008 0.000 0.260 41 Q C -1.391 174.769 176.000 0.268 0.000 0.964 41 Q CA -0.790 55.145 55.803 0.220 0.000 0.880 41 Q CB 1.955 30.733 28.738 0.067 0.000 1.286 41 Q HN 0.585 nan 8.270 nan 0.000 0.445 42 V N 3.592 123.671 119.914 0.275 0.000 2.498 42 V HA 0.237 4.352 4.120 -0.008 0.000 0.279 42 V C -0.145 175.954 176.094 0.009 0.000 1.048 42 V CA -0.108 62.258 62.300 0.109 0.000 0.967 42 V CB 1.410 33.229 31.823 -0.007 0.000 0.988 42 V HN 0.755 nan 8.190 nan 0.000 0.473 43 E N 4.799 125.014 120.200 0.024 0.000 2.234 43 E HA 0.626 4.972 4.350 -0.008 0.000 0.266 43 E C -1.700 174.882 176.600 -0.030 0.000 0.877 43 E CA -0.687 55.731 56.400 0.030 0.000 0.758 43 E CB 1.615 31.381 29.700 0.110 0.000 1.170 43 E HN 0.613 nan 8.360 nan 0.000 0.415 44 L N 3.306 124.493 121.223 -0.059 0.000 2.349 44 L HA 0.845 5.181 4.340 -0.008 0.000 0.278 44 L C -0.634 176.107 176.870 -0.215 0.000 0.996 44 L CA -0.737 54.009 54.840 -0.157 0.000 0.825 44 L CB 1.786 43.775 42.059 -0.118 0.000 1.243 44 L HN 0.609 nan 8.230 nan 0.000 0.412 45 A N 4.162 126.682 122.820 -0.499 0.000 2.549 45 A HA 0.876 5.191 4.320 -0.008 0.000 0.297 45 A C -1.004 176.226 177.584 -0.591 0.000 1.061 45 A CA -0.536 51.150 52.037 -0.586 0.000 0.690 45 A CB 1.918 20.484 19.000 -0.724 0.000 1.287 45 A HN 0.745 nan 8.150 nan 0.000 0.402 46 I N -0.405 119.913 120.570 -0.421 0.000 2.603 46 I HA 0.897 5.063 4.170 -0.008 0.000 0.300 46 I C -0.194 175.687 176.117 -0.393 0.000 1.017 46 I CA -0.497 60.590 61.300 -0.356 0.000 1.098 46 I CB 2.350 40.170 38.000 -0.300 0.000 1.279 46 I HN 0.685 nan 8.210 nan 0.000 0.437 47 S N 3.733 119.206 115.700 -0.379 0.000 2.627 47 S HA 0.778 5.243 4.470 -0.008 0.000 0.283 47 S C -1.159 173.143 174.600 -0.498 0.000 1.127 47 S CA -0.678 57.334 58.200 -0.313 0.000 0.863 47 S CB 1.698 64.843 63.200 -0.092 0.000 1.121 47 S HN 0.562 nan 8.310 nan 0.000 0.479 48 F N 0.293 120.237 119.950 -0.011 0.000 2.529 48 F HA 0.680 5.203 4.527 -0.006 0.000 0.320 48 F C -0.714 175.136 175.800 0.083 0.000 1.118 48 F CA -0.794 57.244 58.000 0.062 0.000 0.915 48 F CB 1.597 40.757 39.000 0.266 0.000 1.161 48 F HN 0.420 nan 8.300 nan 0.000 0.445 49 I N 2.629 123.297 120.570 0.164 0.000 2.530 49 I HA 0.659 4.824 4.170 -0.008 0.000 0.297 49 I C -0.700 175.507 176.117 0.149 0.000 1.011 49 I CA -0.554 60.826 61.300 0.134 0.000 1.107 49 I CB 2.029 40.055 38.000 0.043 0.000 1.285 49 I HN 0.533 nan 8.210 nan 0.000 0.436 50 Q N 3.220 123.126 119.800 0.178 0.000 2.545 50 Q HA 0.390 4.725 4.340 -0.008 0.000 0.273 50 Q C -0.996 175.106 176.000 0.169 0.000 0.975 50 Q CA -0.755 55.161 55.803 0.189 0.000 0.876 50 Q CB 1.708 30.615 28.738 0.282 0.000 1.472 50 Q HN 0.530 nan 8.270 nan 0.000 0.389 51 R N 2.281 122.865 120.500 0.139 0.000 2.623 51 R HA 0.033 4.368 4.340 -0.008 0.000 0.271 51 R C 0.996 177.383 176.300 0.145 0.000 1.043 51 R CA 0.224 56.396 56.100 0.119 0.000 1.083 51 R CB 0.594 30.949 30.300 0.091 0.000 0.974 51 R HN 0.764 nan 8.270 nan 0.000 0.436 52 K N 2.528 122.999 120.400 0.119 0.000 2.144 52 K HA -0.248 4.067 4.320 -0.008 0.000 0.209 52 K C 0.899 177.580 176.600 0.136 0.000 1.047 52 K CA 2.398 58.754 56.287 0.116 0.000 0.927 52 K CB -0.109 32.427 32.500 0.060 0.000 0.716 52 K HN 0.754 nan 8.250 nan 0.000 0.454 53 D N -0.260 120.212 120.400 0.120 0.000 2.312 53 D HA -0.128 4.507 4.640 -0.008 0.000 0.211 53 D C 0.623 177.026 176.300 0.172 0.000 0.964 53 D CA 0.816 54.888 54.000 0.120 0.000 0.877 53 D CB -0.046 40.809 40.800 0.091 0.000 0.924 53 D HN 0.214 nan 8.370 nan 0.000 0.515 54 K N -0.519 120.013 120.400 0.221 0.000 2.493 54 K HA 0.115 4.430 4.320 -0.008 0.000 0.207 54 K C 0.824 177.609 176.600 0.310 0.000 1.033 54 K CA -0.554 55.923 56.287 0.316 0.000 1.161 54 K CB -0.059 32.620 32.500 0.299 0.000 0.873 54 K HN -0.045 nan 8.250 nan 0.000 0.491 55 F N 3.008 123.017 119.950 0.098 0.000 2.091 55 F HA -0.159 4.362 4.527 -0.011 0.000 0.299 55 F C -1.181 174.612 175.800 -0.012 0.000 1.103 55 F CA 1.243 59.271 58.000 0.048 0.000 1.228 55 F CB -0.635 38.369 39.000 0.008 0.000 0.984 55 F HN 0.045 nan 8.300 nan 0.000 0.477 56 P HA -0.202 nan 4.420 nan 0.000 0.220 56 P C 1.016 178.059 177.300 -0.428 0.000 1.144 56 P CA 1.789 64.707 63.100 -0.303 0.000 0.800 56 P CB -0.360 31.160 31.700 -0.299 0.000 0.772 57 Y N -1.404 118.767 120.300 -0.216 0.000 2.337 57 Y HA -0.055 4.493 4.550 -0.003 0.000 0.293 57 Y C 2.313 178.015 175.900 -0.331 0.000 1.123 57 Y CA 0.543 58.495 58.100 -0.247 0.000 1.201 57 Y CB -0.883 37.453 38.460 -0.207 0.000 1.011 57 Y HN -0.144 nan 8.280 nan 0.000 0.545 58 L N -0.283 120.806 121.223 -0.224 0.000 1.994 58 L HA -0.292 4.044 4.340 -0.008 0.000 0.208 58 L C 2.501 179.061 176.870 -0.516 0.000 1.071 58 L CA 1.537 56.171 54.840 -0.343 0.000 0.745 58 L CB -0.738 41.107 42.059 -0.357 0.000 0.892 58 L HN 0.299 nan 8.230 nan 0.000 0.431 59 Q N -0.060 119.342 119.800 -0.663 0.000 2.077 59 Q HA -0.258 4.077 4.340 -0.008 0.000 0.206 59 Q C 1.897 177.730 176.000 -0.279 0.000 0.989 59 Q CA 1.961 57.455 55.803 -0.515 0.000 0.853 59 Q CB -0.171 28.283 28.738 -0.473 0.000 0.907 59 Q HN 0.530 nan 8.270 nan 0.000 0.418 60 D N 0.445 120.686 120.400 -0.265 0.000 2.106 60 D HA -0.178 4.457 4.640 -0.008 0.000 0.191 60 D C 1.939 178.127 176.300 -0.188 0.000 0.997 60 D CA 1.105 54.989 54.000 -0.195 0.000 0.834 60 D CB -0.374 40.313 40.800 -0.189 0.000 0.956 60 D HN 0.292 nan 8.370 nan 0.000 0.448 61 I N 0.248 120.677 120.570 -0.235 0.000 2.151 61 I HA -0.334 3.831 4.170 -0.008 0.000 0.243 61 I C 2.481 178.456 176.117 -0.237 0.000 1.080 61 I CA 1.202 62.358 61.300 -0.239 0.000 1.339 61 I CB -0.449 37.332 38.000 -0.364 0.000 1.039 61 I HN 0.032 nan 8.210 nan 0.000 0.409 62 Y N 2.165 122.145 120.300 -0.533 0.000 2.128 62 Y HA -0.320 4.225 4.550 -0.008 0.000 0.284 62 Y C 2.116 177.864 175.900 -0.253 0.000 1.154 62 Y CA 1.993 59.748 58.100 -0.576 0.000 1.149 62 Y CB -0.275 37.722 38.460 -0.772 0.000 0.976 62 Y HN 0.200 nan 8.280 nan 0.000 0.505 63 D N -0.355 119.963 120.400 -0.135 0.000 2.312 63 D HA -0.131 4.504 4.640 -0.008 0.000 0.211 63 D C 1.897 178.106 176.300 -0.152 0.000 0.964 63 D CA 1.013 54.926 54.000 -0.145 0.000 0.877 63 D CB -0.185 40.587 40.800 -0.046 0.000 0.924 63 D HN 0.538 nan 8.370 nan 0.000 0.515 64 Q N -0.279 119.437 119.800 -0.140 0.000 2.269 64 Q HA 0.137 4.472 4.340 -0.008 0.000 0.201 64 Q C 1.664 177.618 176.000 -0.077 0.000 0.946 64 Q CA 0.339 56.084 55.803 -0.097 0.000 0.877 64 Q CB 0.278 28.963 28.738 -0.087 0.000 0.963 64 Q HN 0.217 nan 8.270 nan 0.000 0.472 65 L N -1.050 120.114 121.223 -0.098 0.000 2.592 65 L HA 0.264 4.600 4.340 -0.008 0.000 0.227 65 L C 0.767 177.581 176.870 -0.094 0.000 1.127 65 L CA 0.482 55.291 54.840 -0.050 0.000 0.884 65 L CB 0.361 42.434 42.059 0.024 0.000 1.065 65 L HN 0.461 nan 8.230 nan 0.000 0.457 66 G N 0.418 109.124 108.800 -0.157 0.000 2.130 66 G HA2 -0.269 3.686 3.960 -0.008 0.000 0.216 66 G HA3 -0.269 3.686 3.960 -0.008 0.000 0.216 66 G C 0.501 175.241 174.900 -0.267 0.000 0.999 66 G CA 0.063 45.073 45.100 -0.150 0.000 0.686 66 G HN 0.337 nan 8.290 nan 0.000 0.515 67 K N -1.593 118.463 120.400 -0.574 0.000 3.230 67 K HA -0.194 4.121 4.320 -0.008 0.000 0.285 67 K C 0.613 176.823 176.600 -0.650 0.000 1.196 67 K CA 1.363 57.004 56.287 -1.077 0.000 0.838 67 K CB -0.855 31.375 32.500 -0.449 0.000 1.262 67 K HN 0.730 nan 8.250 nan 0.000 0.492 68 R N 0.546 120.791 120.500 -0.425 0.000 2.297 68 R HA 0.524 4.859 4.340 -0.008 0.000 0.308 68 R C 0.914 177.172 176.300 -0.070 0.000 1.029 68 R CA 0.296 56.200 56.100 -0.326 0.000 0.929 68 R CB 1.500 31.496 30.300 -0.506 0.000 1.046 68 R HN 0.383 nan 8.270 nan 0.000 0.461 69 G N 0.962 109.757 108.800 -0.008 0.000 2.428 69 G HA2 -0.184 3.771 3.960 -0.008 0.000 0.202 69 G HA3 -0.184 3.771 3.960 -0.008 0.000 0.202 69 G C -1.037 174.114 174.900 0.418 0.000 1.247 69 G CA -0.861 44.335 45.100 0.160 0.000 1.020 69 G HN 0.498 nan 8.290 nan 0.000 0.529 70 T N 1.207 115.974 114.554 0.354 0.000 2.890 70 T HA 0.596 4.941 4.350 -0.008 0.000 0.295 70 T C 0.456 175.384 174.700 0.380 0.000 0.993 70 T CA -0.400 61.929 62.100 0.382 0.000 0.979 70 T CB 1.128 70.278 68.868 0.471 0.000 0.967 70 T HN 0.628 nan 8.240 nan 0.000 0.441 71 L N 2.832 124.189 121.223 0.223 0.000 2.464 71 L HA 0.593 4.928 4.340 -0.008 0.000 0.264 71 L C 0.669 177.696 176.870 0.262 0.000 1.199 71 L CA -0.332 54.627 54.840 0.197 0.000 0.818 71 L CB 0.496 42.535 42.059 -0.034 0.000 1.102 71 L HN 0.471 nan 8.230 nan 0.000 0.473 72 R N 0.581 121.295 120.500 0.356 0.000 2.585 72 R HA 0.166 4.502 4.340 -0.008 0.000 0.288 72 R C -0.004 176.385 176.300 0.148 0.000 1.194 72 R CA -0.468 55.754 56.100 0.204 0.000 1.006 72 R CB 1.025 31.443 30.300 0.197 0.000 1.229 72 R HN 0.515 nan 8.270 nan 0.000 0.412 73 K N 0.910 121.212 120.400 -0.163 0.000 2.217 73 K HA -0.026 4.290 4.320 -0.008 0.000 0.202 73 K C -0.256 176.272 176.600 -0.121 0.000 1.051 73 K CA 0.867 56.903 56.287 -0.419 0.000 0.952 73 K CB 0.239 32.355 32.500 -0.640 0.000 0.736 73 K HN 0.363 nan 8.250 nan 0.000 0.453 74 D N -0.708 119.668 120.400 -0.040 0.000 2.452 74 D HA 0.114 4.749 4.640 -0.008 0.000 0.226 74 D C 0.034 176.352 176.300 0.030 0.000 1.366 74 D CA -0.232 53.770 54.000 0.003 0.000 0.986 74 D CB 0.815 41.601 40.800 -0.023 0.000 1.420 74 D HN -0.150 nan 8.370 nan 0.000 0.583 75 R N 1.774 122.306 120.500 0.054 0.000 2.200 75 R HA 0.134 4.470 4.340 -0.008 0.000 0.234 75 R C 1.309 177.633 176.300 0.039 0.000 1.127 75 R CA 0.940 57.075 56.100 0.058 0.000 0.989 75 R CB 0.208 30.546 30.300 0.063 0.000 0.869 75 R HN 0.557 nan 8.270 nan 0.000 0.459 76 G N 1.359 110.176 108.800 0.028 0.000 2.227 76 G HA2 -0.166 3.790 3.960 -0.008 0.000 0.168 76 G HA3 -0.166 3.790 3.960 -0.008 0.000 0.168 76 G C -0.149 174.762 174.900 0.018 0.000 1.006 76 G CA 0.112 45.224 45.100 0.019 0.000 0.684 76 G HN 0.454 nan 8.290 nan 0.000 0.489 77 D N -0.410 120.004 120.400 0.022 0.000 2.720 77 D HA 0.449 5.084 4.640 -0.008 0.000 0.285 77 D C 1.462 177.777 176.300 0.024 0.000 1.359 77 D CA 0.003 54.016 54.000 0.020 0.000 0.818 77 D CB -0.213 40.598 40.800 0.020 0.000 1.108 77 D HN 1.431 nan 8.370 nan 0.000 0.474 78 G N 0.427 109.242 108.800 0.024 0.000 2.155 78 G HA2 -0.240 3.715 3.960 -0.008 0.000 0.257 78 G HA3 -0.240 3.715 3.960 -0.008 0.000 0.257 78 G C -0.050 174.877 174.900 0.046 0.000 0.983 78 G CA 0.353 45.470 45.100 0.029 0.000 0.676 78 G HN 0.411 nan 8.290 nan 0.000 0.528 79 I N 0.585 121.187 120.570 0.053 0.000 2.562 79 I HA 0.775 4.941 4.170 -0.008 0.000 0.301 79 I C 0.532 176.711 176.117 0.102 0.000 1.003 79 I CA -0.988 60.359 61.300 0.077 0.000 1.127 79 I CB 1.524 39.564 38.000 0.066 0.000 1.304 79 I HN 0.325 nan 8.210 nan 0.000 0.446 80 A N 4.653 127.565 122.820 0.153 0.000 2.340 80 A HA 0.798 5.114 4.320 -0.008 0.000 0.331 80 A C -0.914 176.813 177.584 0.238 0.000 1.140 80 A CA -0.411 51.759 52.037 0.222 0.000 0.801 80 A CB 1.291 20.504 19.000 0.355 0.000 1.234 80 A HN 0.776 nan 8.150 nan 0.000 0.469 81 D N -0.919 119.636 120.400 0.258 0.000 2.592 81 D HA 0.508 5.144 4.640 -0.008 0.000 0.263 81 D C -1.446 175.056 176.300 0.336 0.000 1.132 81 D CA -0.450 53.705 54.000 0.259 0.000 0.996 81 D CB 1.154 42.057 40.800 0.172 0.000 1.442 81 D HN 0.482 nan 8.370 nan 0.000 0.486 82 Y N 0.030 120.435 120.300 0.175 0.000 2.317 82 Y HA 0.493 5.040 4.550 -0.005 0.000 0.325 82 Y C -1.595 174.361 175.900 0.093 0.000 1.066 82 Y CA -0.520 57.667 58.100 0.146 0.000 1.203 82 Y CB 1.535 40.087 38.460 0.153 0.000 1.127 82 Y HN 0.404 nan 8.280 nan 0.000 0.451 83 T N 7.386 121.730 114.554 -0.351 0.000 2.824 83 T HA 0.619 4.964 4.350 -0.008 0.000 0.280 83 T C -0.297 173.804 174.700 -0.997 0.000 0.995 83 T CA -0.472 61.190 62.100 -0.730 0.000 1.009 83 T CB 1.015 69.361 68.868 -0.870 0.000 0.955 83 T HN 0.516 nan 8.240 nan 0.000 0.452 84 I N 2.777 122.822 120.570 -0.875 0.000 2.390 84 I HA 0.371 4.536 4.170 -0.008 0.000 0.283 84 I C -0.143 175.704 176.117 -0.450 0.000 1.016 84 I CA -0.865 60.092 61.300 -0.571 0.000 1.151 84 I CB 0.962 38.749 38.000 -0.355 0.000 1.293 84 I HN 0.415 nan 8.210 nan 0.000 0.458 85 W N 3.988 125.295 121.300 0.011 0.000 2.367 85 W HA 0.653 5.308 4.660 -0.008 0.000 0.369 85 W C 0.704 177.266 176.519 0.073 0.000 1.276 85 W CA -0.358 56.993 57.345 0.010 0.000 1.415 85 W CB 1.176 30.655 29.460 0.031 0.000 1.306 85 W HN 0.670 nan 8.180 nan 0.000 0.669 86 G N 0.249 109.210 108.800 0.269 0.000 2.879 86 G HA2 -0.184 3.772 3.960 -0.008 0.000 0.686 86 G HA3 -0.184 3.772 3.960 -0.008 0.000 0.686 86 G C 0.461 175.399 174.900 0.063 0.000 1.115 86 G CA -0.171 45.016 45.100 0.145 0.000 0.770 86 G HN 0.714 nan 8.290 nan 0.000 0.601 87 S N 0.252 115.954 115.700 0.003 0.000 2.481 87 S HA -0.057 4.408 4.470 -0.008 0.000 0.231 87 S C 2.195 176.788 174.600 -0.012 0.000 0.996 87 S CA 1.975 60.168 58.200 -0.012 0.000 0.942 87 S CB -0.129 63.053 63.200 -0.029 0.000 0.768 87 S HN 1.113 nan 8.310 nan 0.000 0.520 88 T N 1.695 116.218 114.554 -0.051 0.000 2.737 88 T HA -0.068 4.277 4.350 -0.008 0.000 0.265 88 T C 1.618 176.241 174.700 -0.128 0.000 1.038 88 T CA 1.496 63.523 62.100 -0.122 0.000 1.144 88 T CB -0.438 68.297 68.868 -0.222 0.000 0.866 88 T HN 0.543 nan 8.240 nan 0.000 0.434 89 H N 0.995 120.090 119.070 0.042 0.000 2.343 89 H HA 0.220 4.772 4.556 -0.007 0.000 0.303 89 H C 2.351 177.690 175.328 0.019 0.000 1.068 89 H CA 0.774 56.843 56.048 0.035 0.000 1.359 89 H CB -0.531 29.258 29.762 0.046 0.000 1.402 89 H HN 0.263 nan 8.280 nan 0.000 0.515 90 L N 1.347 122.646 121.223 0.126 0.000 2.353 90 L HA -0.116 4.220 4.340 -0.008 0.000 0.220 90 L C 2.233 179.126 176.870 0.037 0.000 1.133 90 L CA 1.212 56.084 54.840 0.054 0.000 0.798 90 L CB -0.446 41.618 42.059 0.009 0.000 0.922 90 L HN 0.257 nan 8.230 nan 0.000 0.445 91 S N -1.224 114.496 115.700 0.034 0.000 2.562 91 S HA 0.092 4.557 4.470 -0.008 0.000 0.221 91 S C 1.589 176.208 174.600 0.031 0.000 0.975 91 S CA 0.217 58.430 58.200 0.023 0.000 0.918 91 S CB -0.039 63.169 63.200 0.014 0.000 0.772 91 S HN 0.422 nan 8.310 nan 0.000 0.531 92 I N -0.059 120.540 120.570 0.049 0.000 3.565 92 I HA 0.224 4.389 4.170 -0.008 0.000 0.287 92 I C 1.949 178.103 176.117 0.061 0.000 1.193 92 I CA 0.241 61.574 61.300 0.054 0.000 1.402 92 I CB 0.023 38.064 38.000 0.069 0.000 1.284 92 I HN 0.196 nan 8.210 nan 0.000 0.454 93 I N 0.855 121.469 120.570 0.073 0.000 2.235 93 I HA -0.218 3.948 4.170 -0.008 0.000 0.241 93 I C 2.407 178.564 176.117 0.067 0.000 1.085 93 I CA 1.341 62.686 61.300 0.076 0.000 1.378 93 I CB -0.180 37.871 38.000 0.084 0.000 1.076 93 I HN 0.128 nan 8.210 nan 0.000 0.415 94 L N 0.750 122.002 121.223 0.048 0.000 2.042 94 L HA -0.159 4.176 4.340 -0.008 0.000 0.210 94 L C -0.404 176.485 176.870 0.032 0.000 1.076 94 L CA 1.692 56.553 54.840 0.034 0.000 0.749 94 L CB -1.715 40.350 42.059 0.011 0.000 0.893 94 L HN 0.189 nan 8.230 nan 0.000 0.432 95 P HA -0.126 nan 4.420 nan 0.000 0.222 95 P C 0.619 177.936 177.300 0.027 0.000 1.147 95 P CA 1.182 64.291 63.100 0.016 0.000 0.790 95 P CB -0.001 31.707 31.700 0.013 0.000 0.780 96 D N -1.769 118.665 120.400 0.057 0.000 2.347 96 D HA 0.063 4.698 4.640 -0.008 0.000 0.213 96 D C 1.668 178.059 176.300 0.150 0.000 0.985 96 D CA 0.668 54.725 54.000 0.094 0.000 0.879 96 D CB -0.027 40.833 40.800 0.100 0.000 0.919 96 D HN 0.221 nan 8.370 nan 0.000 0.526 97 L N -0.843 120.452 121.223 0.121 0.000 2.445 97 L HA 0.059 4.394 4.340 -0.008 0.000 0.207 97 L C 2.253 179.183 176.870 0.099 0.000 1.053 97 L CA 0.099 55.038 54.840 0.164 0.000 0.841 97 L CB -0.146 41.994 42.059 0.134 0.000 1.074 97 L HN -0.183 nan 8.230 nan 0.000 0.479 98 V N 1.303 121.234 119.914 0.028 0.000 2.277 98 V HA -0.232 3.883 4.120 -0.008 0.000 0.253 98 V C -0.470 175.579 176.094 -0.075 0.000 1.067 98 V CA 2.362 64.652 62.300 -0.016 0.000 1.047 98 V CB -1.605 30.203 31.823 -0.026 0.000 0.649 98 V HN 0.348 nan 8.190 nan 0.000 0.447 99 P HA -0.074 nan 4.420 nan 0.000 0.230 99 P C 0.776 177.801 177.300 -0.459 0.000 1.158 99 P CA 1.329 64.214 63.100 -0.359 0.000 0.769 99 P CB -0.108 31.271 31.700 -0.533 0.000 0.807 100 Y N -2.155 118.158 120.300 0.021 0.000 2.444 100 Y HA 0.239 4.784 4.550 -0.007 0.000 0.252 100 Y C 1.198 177.109 175.900 0.017 0.000 1.091 100 Y CA -0.647 57.467 58.100 0.024 0.000 1.276 100 Y CB 0.007 38.489 38.460 0.037 0.000 1.170 100 Y HN -0.222 nan 8.280 nan 0.000 0.517 101 L N 1.292 122.587 121.223 0.119 0.000 2.456 101 L HA 0.070 4.405 4.340 -0.008 0.000 0.272 101 L C 0.957 177.849 176.870 0.036 0.000 1.189 101 L CA 0.635 55.515 54.840 0.066 0.000 0.846 101 L CB 0.887 42.966 42.059 0.034 0.000 1.111 101 L HN 0.284 nan 8.230 nan 0.000 0.475 102 R N 2.397 122.911 120.500 0.024 0.000 2.411 102 R HA 0.249 4.584 4.340 -0.008 0.000 0.176 102 R C 1.713 178.011 176.300 -0.004 0.000 1.072 102 R CA 0.019 56.126 56.100 0.011 0.000 1.132 102 R CB 0.031 30.341 30.300 0.017 0.000 1.203 102 R HN 0.526 nan 8.270 nan 0.000 0.537 103 I N 1.393 121.956 120.570 -0.012 0.000 2.500 103 I HA -0.125 4.040 4.170 -0.008 0.000 0.252 103 I C 0.947 177.047 176.117 -0.029 0.000 1.142 103 I CA 1.348 62.635 61.300 -0.023 0.000 1.451 103 I CB 0.080 38.061 38.000 -0.032 0.000 1.093 103 I HN 0.074 nan 8.210 nan 0.000 0.430 104 K N 0.310 120.691 120.400 -0.032 0.000 2.537 104 K HA 0.117 4.433 4.320 -0.008 0.000 0.206 104 K C 1.348 177.930 176.600 -0.029 0.000 1.041 104 K CA -0.152 56.112 56.287 -0.038 0.000 1.090 104 K CB 0.626 33.090 32.500 -0.059 0.000 0.833 104 K HN 0.069 nan 8.250 nan 0.000 0.493 105 K N 2.168 122.557 120.400 -0.019 0.000 2.009 105 K HA -0.165 4.150 4.320 -0.008 0.000 0.210 105 K C 1.430 178.020 176.600 -0.017 0.000 1.049 105 K CA 1.600 57.878 56.287 -0.015 0.000 0.929 105 K CB 0.179 32.672 32.500 -0.011 0.000 0.714 105 K HN 0.025 nan 8.250 nan 0.000 0.440 106 K N 0.364 120.754 120.400 -0.017 0.000 2.044 106 K HA -0.249 4.067 4.320 -0.008 0.000 0.210 106 K C 2.321 178.911 176.600 -0.018 0.000 1.049 106 K CA 2.187 58.465 56.287 -0.015 0.000 0.927 106 K CB -0.169 32.320 32.500 -0.017 0.000 0.713 106 K HN 0.162 nan 8.250 nan 0.000 0.443 107 Q N 0.160 119.945 119.800 -0.024 0.000 2.112 107 Q HA -0.190 4.145 4.340 -0.008 0.000 0.206 107 Q C 2.027 178.009 176.000 -0.031 0.000 0.987 107 Q CA 2.012 57.798 55.803 -0.029 0.000 0.858 107 Q CB -0.353 28.365 28.738 -0.033 0.000 0.905 107 Q HN 0.409 nan 8.270 nan 0.000 0.420 108 A N 0.877 123.680 122.820 -0.029 0.000 1.845 108 A HA -0.245 4.071 4.320 -0.008 0.000 0.215 108 A C 1.892 179.470 177.584 -0.010 0.000 1.195 108 A CA 1.700 53.721 52.037 -0.026 0.000 0.616 108 A CB -0.736 18.252 19.000 -0.020 0.000 0.832 108 A HN 0.334 nan 8.150 nan 0.000 0.443 109 N N -0.212 118.486 118.700 -0.003 0.000 2.061 109 N HA -0.161 4.575 4.740 -0.008 0.000 0.193 109 N C 1.822 177.360 175.510 0.045 0.000 1.030 109 N CA 1.371 54.430 53.050 0.015 0.000 0.856 109 N CB -0.472 38.023 38.487 0.013 0.000 1.023 109 N HN 0.378 nan 8.380 nan 0.000 0.424 110 R N 0.778 121.295 120.500 0.029 0.000 2.105 110 R HA -0.026 4.310 4.340 -0.008 0.000 0.239 110 R C 2.274 178.592 176.300 0.030 0.000 1.135 110 R CA 0.595 56.710 56.100 0.025 0.000 0.967 110 R CB -0.644 29.639 30.300 -0.028 0.000 0.861 110 R HN 0.366 nan 8.270 nan 0.000 0.442 111 I N 0.663 121.234 120.570 0.001 0.000 2.202 111 I HA -0.259 3.907 4.170 -0.008 0.000 0.242 111 I C 2.127 178.251 176.117 0.013 0.000 1.091 111 I CA 0.963 62.254 61.300 -0.015 0.000 1.368 111 I CB -0.301 37.669 38.000 -0.050 0.000 1.058 111 I HN 0.069 nan 8.210 nan 0.000 0.410 112 L N 0.207 121.443 121.223 0.022 0.000 2.079 112 L HA -0.277 4.059 4.340 -0.008 0.000 0.210 112 L C 2.495 179.400 176.870 0.058 0.000 1.081 112 L CA 1.853 56.708 54.840 0.024 0.000 0.752 112 L CB -1.143 40.921 42.059 0.008 0.000 0.896 112 L HN 0.291 nan 8.230 nan 0.000 0.433 113 H N -0.670 118.389 119.070 -0.019 0.000 2.290 113 H HA -0.176 4.375 4.556 -0.008 0.000 0.298 113 H C 2.338 177.663 175.328 -0.005 0.000 1.087 113 H CA 1.940 57.980 56.048 -0.013 0.000 1.291 113 H CB 0.034 29.784 29.762 -0.020 0.000 1.369 113 H HN 0.241 nan 8.280 nan 0.000 0.492 114 I N 0.448 121.133 120.570 0.192 0.000 2.315 114 I HA -0.296 3.869 4.170 -0.008 0.000 0.251 114 I C 2.124 178.304 176.117 0.106 0.000 1.125 114 I CA 1.184 62.546 61.300 0.104 0.000 1.392 114 I CB -0.221 37.778 38.000 -0.001 0.000 1.065 114 I HN 0.400 nan 8.210 nan 0.000 0.424 115 I N 0.632 121.243 120.570 0.069 0.000 2.394 115 I HA -0.264 3.902 4.170 -0.008 0.000 0.251 115 I C 2.066 178.238 176.117 0.092 0.000 1.136 115 I CA 1.102 62.439 61.300 0.061 0.000 1.425 115 I CB -0.487 37.528 38.000 0.025 0.000 1.079 115 I HN 0.307 nan 8.210 nan 0.000 0.425 116 N N 0.618 119.360 118.700 0.070 0.000 2.331 116 N HA -0.024 4.711 4.740 -0.008 0.000 0.180 116 N C 1.735 177.292 175.510 0.079 0.000 1.019 116 N CA 1.094 54.169 53.050 0.043 0.000 0.881 116 N CB 0.065 38.528 38.487 -0.039 0.000 0.972 116 N HN 0.366 nan 8.380 nan 0.000 0.435 117 L N -1.105 120.198 121.223 0.134 0.000 2.554 117 L HA 0.065 4.401 4.340 -0.008 0.000 0.225 117 L C 1.773 178.738 176.870 0.158 0.000 1.104 117 L CA 0.038 54.961 54.840 0.138 0.000 0.866 117 L CB -0.131 42.026 42.059 0.164 0.000 1.047 117 L HN 0.034 nan 8.230 nan 0.000 0.468 118 Y N 2.283 122.616 120.300 0.055 0.000 2.163 118 Y HA -0.100 4.445 4.550 -0.007 0.000 0.288 118 Y C -0.456 175.498 175.900 0.089 0.000 1.136 118 Y CA 1.380 59.524 58.100 0.073 0.000 1.147 118 Y CB -1.243 37.259 38.460 0.070 0.000 0.987 118 Y HN 0.090 nan 8.280 nan 0.000 0.509 119 P HA -0.194 nan 4.420 nan 0.000 0.217 119 P C 1.203 178.470 177.300 -0.055 0.000 1.148 119 P CA 1.867 64.968 63.100 0.002 0.000 0.834 119 P CB 0.028 31.757 31.700 0.048 0.000 0.783 120 Q N -1.851 117.932 119.800 -0.028 0.000 2.339 120 Q HA 0.197 4.532 4.340 -0.008 0.000 0.205 120 Q C 2.018 178.004 176.000 -0.023 0.000 0.925 120 Q CA 0.951 56.742 55.803 -0.020 0.000 0.898 120 Q CB -0.535 28.209 28.738 0.010 0.000 1.013 120 Q HN 0.189 nan 8.270 nan 0.000 0.504 121 A N 0.683 123.484 122.820 -0.032 0.000 2.123 121 A HA -0.100 4.215 4.320 -0.008 0.000 0.214 121 A C 1.969 179.592 177.584 0.066 0.000 1.152 121 A CA 0.448 52.521 52.037 0.060 0.000 0.728 121 A CB -0.147 18.916 19.000 0.106 0.000 0.814 121 A HN 0.281 nan 8.150 nan 0.000 0.464 122 Q N -0.350 119.313 119.800 -0.229 0.000 2.062 122 Q HA -0.227 4.108 4.340 -0.008 0.000 0.209 122 Q C 1.861 177.808 176.000 -0.087 0.000 0.996 122 Q CA 2.063 57.711 55.803 -0.258 0.000 0.859 122 Q CB -0.138 28.418 28.738 -0.304 0.000 0.920 122 Q HN 0.609 nan 8.270 nan 0.000 0.415 123 K N 0.032 120.387 120.400 -0.075 0.000 2.374 123 K HA 0.032 4.347 4.320 -0.008 0.000 0.202 123 K C -0.269 176.290 176.600 -0.067 0.000 1.040 123 K CA -0.118 56.125 56.287 -0.074 0.000 1.085 123 K CB 0.574 33.033 32.500 -0.069 0.000 0.873 123 K HN 0.000 nan 8.250 nan 0.000 0.539 124 N N 1.560 120.244 118.700 -0.027 0.000 2.511 124 N HA 0.183 4.918 4.740 -0.008 0.000 0.249 124 N C -2.358 173.161 175.510 0.014 0.000 0.971 124 N CA -2.085 50.954 53.050 -0.019 0.000 0.938 124 N CB 1.876 40.369 38.487 0.009 0.000 1.131 124 N HN -0.147 nan 8.380 nan 0.000 0.505 125 P HA -0.111 nan 4.420 nan 0.000 0.216 125 P C 1.346 178.701 177.300 0.092 0.000 1.150 125 P CA 0.985 63.955 63.100 -0.216 0.000 0.837 125 P CB 0.425 31.698 31.700 -0.711 0.000 0.786 126 S N -1.203 114.533 115.700 0.060 0.000 2.383 126 S HA -0.123 4.343 4.470 -0.008 0.000 0.227 126 S C 1.813 176.513 174.600 0.166 0.000 1.026 126 S CA 1.392 59.668 58.200 0.126 0.000 0.981 126 S CB -0.465 62.777 63.200 0.069 0.000 0.818 126 S HN -0.045 nan 8.310 nan 0.000 0.472 127 K N -0.198 120.290 120.400 0.146 0.000 2.228 127 K HA 0.199 4.515 4.320 -0.008 0.000 0.202 127 K C 1.485 178.200 176.600 0.191 0.000 1.051 127 K CA 0.654 57.023 56.287 0.136 0.000 0.960 127 K CB -0.303 32.254 32.500 0.094 0.000 0.743 127 K HN 0.436 nan 8.250 nan 0.000 0.458 128 F N 0.503 120.528 119.950 0.125 0.000 2.407 128 F HA -0.028 4.494 4.527 -0.008 0.000 0.299 128 F C 1.308 177.236 175.800 0.214 0.000 1.097 128 F CA 0.922 59.030 58.000 0.181 0.000 1.422 128 F CB 0.201 39.342 39.000 0.235 0.000 1.067 128 F HN -0.071 nan 8.300 nan 0.000 0.539 129 L N -0.518 120.943 121.223 0.397 0.000 2.095 129 L HA -0.166 4.170 4.340 -0.008 0.000 0.204 129 L C 2.049 179.038 176.870 0.199 0.000 1.080 129 L CA 1.038 56.096 54.840 0.364 0.000 0.759 129 L CB -0.603 41.724 42.059 0.448 0.000 0.914 129 L HN -0.015 nan 8.230 nan 0.000 0.439 130 D N 0.055 120.522 120.400 0.112 0.000 2.178 130 D HA -0.196 4.439 4.640 -0.008 0.000 0.201 130 D C 2.172 178.435 176.300 -0.062 0.000 0.980 130 D CA 1.122 55.122 54.000 0.000 0.000 0.842 130 D CB 0.048 40.859 40.800 0.017 0.000 0.948 130 D HN 0.235 nan 8.370 nan 0.000 0.472 131 L N 0.507 121.689 121.223 -0.067 0.000 2.027 131 L HA -0.154 4.181 4.340 -0.008 0.000 0.206 131 L C 2.325 179.088 176.870 -0.178 0.000 1.074 131 L CA 0.904 55.660 54.840 -0.141 0.000 0.745 131 L CB -0.038 41.902 42.059 -0.198 0.000 0.898 131 L HN -0.153 nan 8.230 nan 0.000 0.433 132 V N -0.195 119.611 119.914 -0.180 0.000 2.594 132 V HA -0.295 3.820 4.120 -0.008 0.000 0.253 132 V C 2.458 178.516 176.094 -0.060 0.000 1.069 132 V CA 1.717 63.946 62.300 -0.118 0.000 1.082 132 V CB -0.700 31.101 31.823 -0.036 0.000 0.680 132 V HN 0.440 nan 8.190 nan 0.000 0.469 133 K N 0.031 120.378 120.400 -0.087 0.000 2.032 133 K HA -0.147 4.169 4.320 -0.008 0.000 0.209 133 K C 1.990 178.506 176.600 -0.139 0.000 1.048 133 K CA 1.720 57.912 56.287 -0.158 0.000 0.927 133 K CB -0.324 32.017 32.500 -0.266 0.000 0.712 133 K HN 0.410 nan 8.250 nan 0.000 0.441 134 I N 0.655 121.131 120.570 -0.158 0.000 2.286 134 I HA -0.247 3.919 4.170 -0.008 0.000 0.248 134 I C 2.068 178.118 176.117 -0.111 0.000 1.115 134 I CA 0.875 62.077 61.300 -0.164 0.000 1.392 134 I CB -0.237 37.628 38.000 -0.225 0.000 1.065 134 I HN -0.070 nan 8.210 nan 0.000 0.418 135 V N 0.560 120.416 119.914 -0.097 0.000 2.515 135 V HA -0.254 3.861 4.120 -0.008 0.000 0.250 135 V C 1.954 178.024 176.094 -0.040 0.000 1.058 135 V CA 1.773 64.035 62.300 -0.063 0.000 1.064 135 V CB -0.646 31.138 31.823 -0.064 0.000 0.675 135 V HN 0.386 nan 8.190 nan 0.000 0.461 136 D N -0.141 120.232 120.400 -0.045 0.000 2.123 136 D HA -0.110 4.525 4.640 -0.008 0.000 0.200 136 D C 1.941 178.218 176.300 -0.039 0.000 0.976 136 D CA 1.036 55.017 54.000 -0.031 0.000 0.831 136 D CB -0.245 40.541 40.800 -0.024 0.000 0.974 136 D HN 0.364 nan 8.370 nan 0.000 0.469 137 D N 0.166 120.531 120.400 -0.059 0.000 2.104 137 D HA -0.111 4.524 4.640 -0.008 0.000 0.194 137 D C 2.300 178.574 176.300 -0.043 0.000 0.994 137 D CA 0.503 54.468 54.000 -0.058 0.000 0.830 137 D CB -0.361 40.391 40.800 -0.081 0.000 0.959 137 D HN 0.034 nan 8.370 nan 0.000 0.452 138 V N 1.118 121.008 119.914 -0.041 0.000 2.255 138 V HA -0.286 3.830 4.120 -0.008 0.000 0.247 138 V C 2.535 178.624 176.094 -0.008 0.000 1.051 138 V CA 1.781 64.067 62.300 -0.024 0.000 1.018 138 V CB -0.525 31.285 31.823 -0.021 0.000 0.641 138 V HN 0.255 nan 8.190 nan 0.000 0.445 139 Q N -0.296 119.503 119.800 -0.002 0.000 2.124 139 Q HA -0.214 4.122 4.340 -0.008 0.000 0.202 139 Q C 2.171 178.165 176.000 -0.009 0.000 0.977 139 Q CA 1.591 57.397 55.803 0.004 0.000 0.850 139 Q CB -0.322 28.420 28.738 0.007 0.000 0.901 139 Q HN 0.655 nan 8.270 nan 0.000 0.429 140 N N 0.870 119.560 118.700 -0.016 0.000 2.120 140 N HA -0.117 4.618 4.740 -0.008 0.000 0.188 140 N C 1.820 177.317 175.510 -0.021 0.000 1.024 140 N CA 0.950 53.988 53.050 -0.019 0.000 0.852 140 N CB -0.291 38.182 38.487 -0.024 0.000 1.003 140 N HN 0.213 nan 8.380 nan 0.000 0.424 141 L N 0.768 121.978 121.223 -0.022 0.000 2.191 141 L HA -0.094 4.241 4.340 -0.008 0.000 0.212 141 L C 0.731 177.588 176.870 -0.022 0.000 1.103 141 L CA 0.846 55.672 54.840 -0.022 0.000 0.769 141 L CB -0.242 41.803 42.059 -0.024 0.000 0.908 141 L HN 0.125 nan 8.230 nan 0.000 0.438 142 N N 0.237 118.926 118.700 -0.019 0.000 2.295 142 N HA 0.113 4.848 4.740 -0.008 0.000 0.221 142 N C -0.299 175.195 175.510 -0.027 0.000 1.129 142 N CA 0.316 53.352 53.050 -0.024 0.000 0.836 142 N CB 0.375 38.851 38.487 -0.018 0.000 1.040 142 N HN 0.372 nan 8.380 nan 0.000 0.494 143 K N 0.124 120.509 120.400 -0.024 0.000 2.400 143 K HA 0.448 4.764 4.320 -0.008 0.000 0.246 143 K C 0.121 176.708 176.600 -0.022 0.000 0.995 143 K CA -0.732 55.541 56.287 -0.024 0.000 0.840 143 K CB 2.368 34.855 32.500 -0.021 0.000 1.293 143 K HN -0.119 nan 8.250 nan 0.000 0.445 144 R N 0.052 120.540 120.500 -0.021 0.000 2.637 144 R HA 0.166 4.501 4.340 -0.008 0.000 0.269 144 R C 1.056 177.346 176.300 -0.017 0.000 1.089 144 R CA 0.062 56.151 56.100 -0.019 0.000 1.177 144 R CB 0.474 30.763 30.300 -0.018 0.000 1.091 144 R HN 0.820 nan 8.270 nan 0.000 0.540 145 A N 1.526 124.337 122.820 -0.015 0.000 1.972 145 A HA -0.218 4.097 4.320 -0.008 0.000 0.219 145 A C 1.444 179.021 177.584 -0.013 0.000 1.169 145 A CA 2.114 54.142 52.037 -0.014 0.000 0.635 145 A CB -0.588 18.404 19.000 -0.013 0.000 0.810 145 A HN 0.903 nan 8.150 nan 0.000 0.446 146 D N -0.534 119.858 120.400 -0.012 0.000 2.323 146 D HA 0.020 4.655 4.640 -0.008 0.000 0.209 146 D C 0.670 176.963 176.300 -0.011 0.000 0.973 146 D CA 0.268 54.262 54.000 -0.011 0.000 0.874 146 D CB -0.262 40.532 40.800 -0.010 0.000 0.930 146 D HN 0.545 nan 8.370 nan 0.000 0.521 147 E N -0.022 120.170 120.200 -0.013 0.000 2.408 147 E HA 0.159 4.504 4.350 -0.008 0.000 0.259 147 E C -0.398 176.195 176.600 -0.012 0.000 1.110 147 E CA -0.779 55.613 56.400 -0.013 0.000 0.929 147 E CB 0.765 30.456 29.700 -0.016 0.000 0.971 147 E HN 0.086 nan 8.360 nan 0.000 0.438 148 L N 2.723 123.940 121.223 -0.011 0.000 2.490 148 L HA -0.019 4.317 4.340 -0.008 0.000 0.274 148 L C 0.386 177.250 176.870 -0.010 0.000 1.201 148 L CA 0.907 55.741 54.840 -0.009 0.000 0.869 148 L CB 0.017 42.071 42.059 -0.008 0.000 1.123 148 L HN 0.326 nan 8.230 nan 0.000 0.484 149 K N 1.946 122.341 120.400 -0.008 0.000 2.218 149 K HA 0.322 4.637 4.320 -0.008 0.000 0.276 149 K C 0.229 176.825 176.600 -0.005 0.000 1.022 149 K CA -0.576 55.706 56.287 -0.008 0.000 0.946 149 K CB 0.671 33.166 32.500 -0.008 0.000 1.000 149 K HN 0.551 nan 8.250 nan 0.000 0.468 150 S N 0.966 116.663 115.700 -0.006 0.000 2.569 150 S HA -0.026 4.439 4.470 -0.008 0.000 0.274 150 S C 1.038 175.640 174.600 0.003 0.000 1.353 150 S CA -0.122 58.076 58.200 -0.003 0.000 1.023 150 S CB 0.439 63.636 63.200 -0.004 0.000 0.876 150 S HN 0.795 nan 8.310 nan 0.000 0.540 151 T N -1.451 113.103 114.554 -0.000 0.000 3.252 151 T HA 0.227 4.572 4.350 -0.008 0.000 0.286 151 T C 0.740 175.434 174.700 -0.010 0.000 1.013 151 T CA -0.544 61.558 62.100 0.003 0.000 0.914 151 T CB -0.174 68.689 68.868 -0.009 0.000 1.131 151 T HN 0.358 nan 8.240 nan 0.000 0.529 152 N N 1.036 119.730 118.700 -0.010 0.000 2.364 152 N HA -0.076 4.659 4.740 -0.008 0.000 0.183 152 N C 1.060 176.543 175.510 -0.044 0.000 1.022 152 N CA 1.129 54.151 53.050 -0.047 0.000 0.883 152 N CB -0.221 38.242 38.487 -0.040 0.000 0.965 152 N HN 0.669 nan 8.380 nan 0.000 0.438 153 Y N 1.189 121.433 120.300 -0.093 0.000 2.397 153 Y HA 0.064 4.609 4.550 -0.008 0.000 0.292 153 Y C 1.560 177.414 175.900 -0.077 0.000 1.115 153 Y CA 0.779 58.827 58.100 -0.086 0.000 1.208 153 Y CB 0.100 38.526 38.460 -0.058 0.000 1.046 153 Y HN -0.112 nan 8.280 nan 0.000 0.552 154 D N 0.595 120.939 120.400 -0.094 0.000 2.183 154 D HA -0.115 4.520 4.640 -0.008 0.000 0.203 154 D C 1.801 177.976 176.300 -0.208 0.000 0.969 154 D CA 1.384 55.289 54.000 -0.158 0.000 0.842 154 D CB -0.030 40.760 40.800 -0.017 0.000 0.957 154 D HN 0.587 nan 8.370 nan 0.000 0.484 155 R N -0.027 120.364 120.500 -0.182 0.000 2.254 155 R HA 0.220 4.556 4.340 -0.008 0.000 0.195 155 R C 2.143 178.291 176.300 -0.253 0.000 0.957 155 R CA 0.147 56.143 56.100 -0.173 0.000 1.024 155 R CB -0.217 30.014 30.300 -0.116 0.000 0.952 155 R HN 0.087 nan 8.270 nan 0.000 0.484 156 L N 0.621 121.624 121.223 -0.367 0.000 2.416 156 L HA 0.150 4.485 4.340 -0.008 0.000 0.216 156 L C 1.662 178.178 176.870 -0.590 0.000 1.098 156 L CA 0.294 54.800 54.840 -0.556 0.000 0.840 156 L CB 0.127 41.818 42.059 -0.613 0.000 0.981 156 L HN 0.260 nan 8.230 nan 0.000 0.462 157 L N 0.155 121.095 121.223 -0.471 0.000 2.109 157 L HA -0.162 4.173 4.340 -0.008 0.000 0.207 157 L C 2.255 179.028 176.870 -0.161 0.000 1.086 157 L CA 1.666 56.315 54.840 -0.318 0.000 0.760 157 L CB -0.245 41.495 42.059 -0.531 0.000 0.910 157 L HN 0.138 nan 8.230 nan 0.000 0.437 158 E N 0.171 120.267 120.200 -0.174 0.000 2.038 158 E HA -0.300 4.046 4.350 -0.008 0.000 0.195 158 E C 2.150 178.722 176.600 -0.047 0.000 1.000 158 E CA 1.900 58.247 56.400 -0.088 0.000 0.803 158 E CB -0.276 29.372 29.700 -0.086 0.000 0.750 158 E HN 0.627 nan 8.360 nan 0.000 0.448 159 E N -0.670 119.476 120.200 -0.091 0.000 2.038 159 E HA -0.201 4.144 4.350 -0.008 0.000 0.195 159 E C 2.038 178.712 176.600 0.123 0.000 1.000 159 E CA 1.436 57.820 56.400 -0.026 0.000 0.803 159 E CB -0.411 29.225 29.700 -0.106 0.000 0.750 159 E HN 0.442 nan 8.360 nan 0.000 0.448 160 F N 0.259 120.197 119.950 -0.021 0.000 2.269 160 F HA -0.166 4.356 4.527 -0.008 0.000 0.301 160 F C 2.134 177.927 175.800 -0.012 0.000 1.082 160 F CA 0.108 58.101 58.000 -0.012 0.000 1.360 160 F CB 0.114 39.107 39.000 -0.012 0.000 1.041 160 F HN 0.115 nan 8.300 nan 0.000 0.512 161 L N -0.261 121.059 121.223 0.162 0.000 2.068 161 L HA -0.162 4.173 4.340 -0.008 0.000 0.204 161 L C 2.380 179.288 176.870 0.063 0.000 1.076 161 L CA 1.079 55.970 54.840 0.084 0.000 0.753 161 L CB -0.557 41.531 42.059 0.048 0.000 0.910 161 L HN -0.041 nan 8.230 nan 0.000 0.439 162 K N 0.392 120.826 120.400 0.058 0.000 2.020 162 K HA -0.211 4.105 4.320 -0.008 0.000 0.212 162 K C 1.893 178.525 176.600 0.053 0.000 1.050 162 K CA 1.761 58.075 56.287 0.045 0.000 0.929 162 K CB -0.186 32.337 32.500 0.037 0.000 0.714 162 K HN 0.296 nan 8.250 nan 0.000 0.443 163 A N -0.208 122.662 122.820 0.083 0.000 2.235 163 A HA 0.134 4.450 4.320 -0.008 0.000 0.208 163 A C 1.258 178.871 177.584 0.048 0.000 1.172 163 A CA 0.973 53.056 52.037 0.076 0.000 0.786 163 A CB -0.456 18.618 19.000 0.122 0.000 0.804 163 A HN 0.551 nan 8.150 nan 0.000 0.479 164 G N -0.321 108.505 108.800 0.044 0.000 2.168 164 G HA2 -0.332 3.623 3.960 -0.008 0.000 0.257 164 G HA3 -0.332 3.623 3.960 -0.008 0.000 0.257 164 G C 0.830 175.722 174.900 -0.013 0.000 0.997 164 G CA 0.921 46.031 45.100 0.017 0.000 0.708 164 G HN 0.589 nan 8.290 nan 0.000 0.520 165 K N -0.796 119.586 120.400 -0.030 0.000 2.366 165 K HA 0.280 4.595 4.320 -0.008 0.000 0.198 165 K C 1.147 177.656 176.600 -0.152 0.000 1.044 165 K CA 1.371 57.572 56.287 -0.143 0.000 0.973 165 K CB 0.067 32.371 32.500 -0.326 0.000 0.767 165 K HN 0.815 nan 8.250 nan 0.000 0.475 166 I N 0.000 120.531 120.570 -0.066 0.000 2.984 166 I HA 0.000 4.165 4.170 -0.008 0.000 0.288 166 I CA 0.000 61.281 61.300 -0.031 0.000 1.566 166 I CB 0.000 37.989 38.000 -0.019 0.000 1.214 166 I HN 0.000 nan 8.210 nan 0.000 0.494