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 2jkt_1_S DATA FIRST_RESID 1 DATA SEQUENCE MIRFILIQNR AGKTRLAKWY MQFDDDEKQK LIEEVHAVVT VRDAKHTNFV DATA SEQUENCE EFRNFKIIYR RYAGLYFCIC VDVNDNNLAY LEAIHNFVEV LNEYFHNVCE DATA SEQUENCE LDLVFNFYKV YTVVDEMFLA GEIRETSQTK VLKQLLMLQS LE 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 0.000 176.216 176.300 -0.140 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 2 I N 4.940 125.375 120.570 -0.225 0.000 2.396 2 I HA 0.249 4.419 4.170 0.000 0.000 0.289 2 I C 0.888 176.889 176.117 -0.193 0.000 1.056 2 I CA -0.757 60.344 61.300 -0.332 0.000 1.365 2 I CB 0.738 38.513 38.000 -0.374 0.000 1.407 2 I HN 0.770 nan 8.210 nan 0.000 0.509 3 R N 5.619 125.934 120.500 -0.309 0.000 2.057 3 R HA 0.100 4.440 4.340 0.000 0.000 0.229 3 R C 0.126 176.528 176.300 0.170 0.000 1.136 3 R CA 1.283 57.277 56.100 -0.178 0.000 0.952 3 R CB -0.470 29.466 30.300 -0.606 0.000 0.848 3 R HN 0.665 nan 8.270 nan 0.000 0.430 4 F N -2.433 117.505 119.950 -0.021 0.000 2.754 4 F HA 0.687 5.214 4.527 0.000 0.000 0.320 4 F C -0.918 174.701 175.800 -0.301 0.000 1.156 4 F CA -1.722 56.176 58.000 -0.169 0.000 0.950 4 F CB 1.103 39.860 39.000 -0.405 0.000 1.388 4 F HN -0.257 nan 8.300 nan 0.000 0.485 5 I N 2.483 122.962 120.570 -0.152 0.000 2.500 5 I HA 0.371 4.541 4.170 0.000 0.000 0.286 5 I C -1.552 174.394 176.117 -0.285 0.000 1.063 5 I CA -0.610 60.531 61.300 -0.265 0.000 1.062 5 I CB 1.805 39.575 38.000 -0.383 0.000 1.223 5 I HN 0.425 nan 8.210 nan 0.000 0.435 6 L N 7.257 128.367 121.223 -0.189 0.000 2.334 6 L HA 0.596 4.936 4.340 0.000 0.000 0.270 6 L C -0.346 176.374 176.870 -0.251 0.000 1.018 6 L CA -0.396 54.300 54.840 -0.239 0.000 0.811 6 L CB 1.829 43.794 42.059 -0.156 0.000 1.271 6 L HN 0.368 nan 8.230 nan 0.000 0.443 7 I N 2.562 122.964 120.570 -0.280 0.000 2.796 7 I HA 0.210 4.380 4.170 0.000 0.000 0.277 7 I C -0.773 175.218 176.117 -0.211 0.000 1.331 7 I CA -0.445 60.627 61.300 -0.382 0.000 0.983 7 I CB 0.835 38.490 38.000 -0.575 0.000 1.410 7 I HN 0.632 nan 8.210 nan 0.000 0.561 8 Q N 2.693 122.449 119.800 -0.073 0.000 2.241 8 Q HA 0.547 4.887 4.340 0.000 0.000 0.262 8 Q C -0.646 175.413 176.000 0.098 0.000 1.014 8 Q CA -0.982 54.819 55.803 -0.003 0.000 0.885 8 Q CB 1.762 30.503 28.738 0.005 0.000 1.311 8 Q HN 0.456 nan 8.270 nan 0.000 0.461 9 N N 0.153 118.898 118.700 0.074 0.000 2.538 9 N HA 0.190 4.930 4.740 0.000 0.000 0.292 9 N C 0.355 175.978 175.510 0.189 0.000 1.262 9 N CA -0.686 52.415 53.050 0.084 0.000 0.976 9 N CB 0.572 39.077 38.487 0.029 0.000 1.161 9 N HN 0.680 nan 8.380 nan 0.000 0.598 10 R N -1.146 119.437 120.500 0.138 0.000 2.159 10 R HA -0.053 4.287 4.340 0.000 0.000 0.237 10 R C 1.294 177.766 176.300 0.287 0.000 1.131 10 R CA 1.646 57.900 56.100 0.257 0.000 0.982 10 R CB -0.525 29.854 30.300 0.133 0.000 0.868 10 R HN 0.708 nan 8.270 nan 0.000 0.453 11 A N -0.177 122.718 122.820 0.126 0.000 2.275 11 A HA 0.268 4.588 4.320 0.000 0.000 0.212 11 A C 1.372 178.804 177.584 -0.252 0.000 1.201 11 A CA 0.604 52.653 52.037 0.020 0.000 0.843 11 A CB 0.176 19.174 19.000 -0.003 0.000 0.873 11 A HN 0.402 nan 8.150 nan 0.000 0.492 12 G N -0.485 108.156 108.800 -0.265 0.000 2.136 12 G HA2 -0.212 3.748 3.960 0.000 0.000 0.242 12 G HA3 -0.212 3.748 3.960 0.000 0.000 0.242 12 G C 0.005 174.764 174.900 -0.235 0.000 0.989 12 G CA 0.161 44.957 45.100 -0.507 0.000 0.682 12 G HN 0.289 nan 8.290 nan 0.000 0.522 13 K N 1.998 122.324 120.400 -0.124 0.000 2.315 13 K HA 0.306 4.626 4.320 0.000 0.000 0.291 13 K C 0.861 177.422 176.600 -0.064 0.000 1.074 13 K CA 0.119 56.357 56.287 -0.082 0.000 0.936 13 K CB 0.377 32.846 32.500 -0.052 0.000 1.049 13 K HN 0.269 nan 8.250 nan 0.000 0.471 14 T N 3.489 118.001 114.554 -0.069 0.000 2.946 14 T HA 0.077 4.427 4.350 0.000 0.000 0.311 14 T C 1.336 175.996 174.700 -0.066 0.000 1.063 14 T CA 0.233 62.291 62.100 -0.071 0.000 1.139 14 T CB 0.633 69.466 68.868 -0.058 0.000 0.994 14 T HN 0.437 nan 8.240 nan 0.000 0.547 15 R N 0.651 121.098 120.500 -0.087 0.000 2.555 15 R HA 0.293 4.633 4.340 0.000 0.000 0.312 15 R C -0.877 175.374 176.300 -0.082 0.000 0.938 15 R CA -0.352 55.709 56.100 -0.064 0.000 1.112 15 R CB 0.559 30.825 30.300 -0.056 0.000 1.535 15 R HN 0.367 nan 8.270 nan 0.000 0.525 16 L N -0.264 120.865 121.223 -0.156 0.000 2.549 16 L HA 0.658 4.998 4.340 0.000 0.000 0.259 16 L C -2.005 174.692 176.870 -0.288 0.000 0.934 16 L CA -0.607 54.089 54.840 -0.240 0.000 0.865 16 L CB 2.259 44.158 42.059 -0.266 0.000 1.352 16 L HN 0.028 nan 8.230 nan 0.000 0.410 17 A N 3.708 126.335 122.820 -0.322 0.000 3.005 17 A HA 0.539 4.859 4.320 0.000 0.000 0.308 17 A C -1.062 176.280 177.584 -0.403 0.000 1.173 17 A CA -0.576 51.218 52.037 -0.405 0.000 0.796 17 A CB 0.275 19.157 19.000 -0.198 0.000 1.325 17 A HN 0.520 nan 8.150 nan 0.000 0.467 18 K N 1.490 121.594 120.400 -0.494 0.000 2.310 18 K HA 0.455 4.775 4.320 0.000 0.000 0.290 18 K C -1.045 175.142 176.600 -0.689 0.000 1.077 18 K CA -0.006 56.004 56.287 -0.460 0.000 0.922 18 K CB 0.021 32.250 32.500 -0.452 0.000 1.057 18 K HN 0.574 nan 8.250 nan 0.000 0.479 19 W N 4.054 125.180 121.300 -0.289 0.000 2.381 19 W HA 0.280 4.940 4.660 0.000 0.000 0.329 19 W C 0.076 176.382 176.519 -0.355 0.000 1.157 19 W CA -0.377 56.867 57.345 -0.168 0.000 1.240 19 W CB 0.539 30.022 29.460 0.038 0.000 1.199 19 W HN 0.587 nan 8.180 nan 0.000 0.579 20 Y N 2.144 122.648 120.300 0.340 0.000 2.707 20 Y HA 0.316 4.866 4.550 0.000 0.000 0.249 20 Y C 0.234 176.196 175.900 0.102 0.000 1.166 20 Y CA -0.664 57.534 58.100 0.163 0.000 1.184 20 Y CB 0.280 38.783 38.460 0.072 0.000 1.240 20 Y HN 0.213 nan 8.280 nan 0.000 0.547 21 M N -1.505 118.208 119.600 0.188 0.000 2.534 21 M HA 0.439 4.919 4.480 0.000 0.000 0.280 21 M C -1.682 174.452 176.300 -0.277 0.000 1.217 21 M CA -0.994 54.269 55.300 -0.062 0.000 0.893 21 M CB 1.790 34.304 32.600 -0.142 0.000 1.730 21 M HN -0.150 nan 8.290 nan 0.000 0.483 22 Q N 2.122 121.743 119.800 -0.299 0.000 2.263 22 Q HA 0.378 4.718 4.340 0.000 0.000 0.270 22 Q C -1.746 173.970 176.000 -0.472 0.000 1.104 22 Q CA 0.741 56.382 55.803 -0.270 0.000 0.909 22 Q CB 0.020 28.665 28.738 -0.154 0.000 1.214 22 Q HN 0.524 nan 8.270 nan 0.000 0.400 23 F N 1.103 120.972 119.950 -0.135 0.000 2.546 23 F HA 0.247 4.774 4.527 0.000 0.000 0.320 23 F C 0.373 176.030 175.800 -0.238 0.000 1.076 23 F CA -1.314 56.556 58.000 -0.216 0.000 0.928 23 F CB 1.806 40.562 39.000 -0.407 0.000 1.189 23 F HN 0.406 nan 8.300 nan 0.000 0.465 24 D N 1.054 121.482 120.400 0.047 0.000 2.363 24 D HA 0.022 4.662 4.640 0.000 0.000 0.240 24 D C 0.560 176.786 176.300 -0.123 0.000 1.236 24 D CA 0.062 54.037 54.000 -0.042 0.000 0.927 24 D CB 0.645 41.430 40.800 -0.025 0.000 1.150 24 D HN 0.458 nan 8.370 nan 0.000 0.458 25 D N -0.212 120.119 120.400 -0.115 0.000 2.117 25 D HA -0.116 4.524 4.640 0.000 0.000 0.198 25 D C 1.136 177.353 176.300 -0.139 0.000 0.982 25 D CA 0.922 54.839 54.000 -0.138 0.000 0.828 25 D CB -0.025 40.720 40.800 -0.092 0.000 0.967 25 D HN 0.292 nan 8.370 nan 0.000 0.464 26 D N 0.514 120.854 120.400 -0.101 0.000 2.218 26 D HA -0.104 4.536 4.640 0.000 0.000 0.204 26 D C 1.837 178.064 176.300 -0.121 0.000 0.976 26 D CA 0.641 54.587 54.000 -0.090 0.000 0.853 26 D CB -0.018 40.746 40.800 -0.060 0.000 0.939 26 D HN 0.420 nan 8.370 nan 0.000 0.481 27 E N 0.239 120.347 120.200 -0.153 0.000 2.033 27 E HA -0.096 4.254 4.350 0.000 0.000 0.189 27 E C 1.916 178.274 176.600 -0.402 0.000 0.979 27 E CA 0.562 56.821 56.400 -0.234 0.000 0.802 27 E CB 0.066 29.666 29.700 -0.168 0.000 0.763 27 E HN -0.010 nan 8.360 nan 0.000 0.449 28 K N 0.766 120.859 120.400 -0.512 0.000 2.218 28 K HA -0.238 4.082 4.320 0.000 0.000 0.205 28 K C 2.080 178.496 176.600 -0.306 0.000 1.046 28 K CA 1.243 57.085 56.287 -0.741 0.000 0.933 28 K CB 0.042 32.102 32.500 -0.732 0.000 0.728 28 K HN -0.063 nan 8.250 nan 0.000 0.454 29 Q N 0.615 120.296 119.800 -0.199 0.000 1.961 29 Q HA -0.037 4.303 4.340 0.000 0.000 0.197 29 Q C 1.771 177.730 176.000 -0.068 0.000 0.977 29 Q CA 1.766 57.511 55.803 -0.096 0.000 0.830 29 Q CB -0.192 28.497 28.738 -0.081 0.000 0.896 29 Q HN 0.123 nan 8.270 nan 0.000 0.437 30 K N -0.460 119.893 120.400 -0.078 0.000 2.127 30 K HA -0.195 4.125 4.320 0.000 0.000 0.208 30 K C 1.908 178.499 176.600 -0.014 0.000 1.047 30 K CA 1.332 57.594 56.287 -0.043 0.000 0.927 30 K CB -0.294 32.172 32.500 -0.055 0.000 0.716 30 K HN 0.180 nan 8.250 nan 0.000 0.450 31 L N 1.316 122.499 121.223 -0.067 0.000 2.042 31 L HA -0.172 4.168 4.340 0.000 0.000 0.210 31 L C 1.998 178.918 176.870 0.083 0.000 1.076 31 L CA 1.604 56.447 54.840 0.004 0.000 0.749 31 L CB -0.414 41.528 42.059 -0.196 0.000 0.893 31 L HN 0.265 nan 8.230 nan 0.000 0.432 32 I N -1.182 119.411 120.570 0.038 0.000 2.286 32 I HA -0.257 3.913 4.170 0.000 0.000 0.245 32 I C 2.301 178.439 176.117 0.034 0.000 1.104 32 I CA 0.835 62.147 61.300 0.019 0.000 1.397 32 I CB -0.116 37.896 38.000 0.019 0.000 1.072 32 I HN 0.335 nan 8.210 nan 0.000 0.417 33 E N 0.625 120.848 120.200 0.039 0.000 2.085 33 E HA -0.269 4.081 4.350 0.000 0.000 0.194 33 E C 2.031 178.698 176.600 0.112 0.000 0.994 33 E CA 1.417 57.856 56.400 0.065 0.000 0.801 33 E CB -0.049 29.676 29.700 0.041 0.000 0.743 33 E HN 0.510 nan 8.360 nan 0.000 0.453 34 E N 0.251 120.529 120.200 0.129 0.000 2.031 34 E HA -0.159 4.191 4.350 0.000 0.000 0.193 34 E C 2.192 178.865 176.600 0.122 0.000 0.994 34 E CA 1.061 57.578 56.400 0.194 0.000 0.800 34 E CB -0.009 29.894 29.700 0.339 0.000 0.752 34 E HN 0.044 nan 8.360 nan 0.000 0.447 35 V N 1.129 121.061 119.914 0.029 0.000 2.660 35 V HA -0.274 3.846 4.120 0.000 0.000 0.257 35 V C 2.102 178.087 176.094 -0.182 0.000 1.088 35 V CA 2.118 64.266 62.300 -0.252 0.000 1.106 35 V CB -0.641 31.053 31.823 -0.215 0.000 0.686 35 V HN 0.321 nan 8.190 nan 0.000 0.481 36 H N 0.758 119.740 119.070 -0.147 0.000 2.294 36 H HA 0.050 4.606 4.556 0.000 0.000 0.306 36 H C 2.161 177.399 175.328 -0.150 0.000 1.065 36 H CA 1.649 57.608 56.048 -0.147 0.000 1.343 36 H CB -0.410 29.309 29.762 -0.071 0.000 1.396 36 H HN 0.288 nan 8.280 nan 0.000 0.506 37 A N 0.002 122.736 122.820 -0.143 0.000 2.194 37 A HA -0.111 4.209 4.320 0.000 0.000 0.220 37 A C 2.304 179.765 177.584 -0.204 0.000 1.162 37 A CA 1.809 53.743 52.037 -0.172 0.000 0.674 37 A CB -0.685 18.300 19.000 -0.025 0.000 0.789 37 A HN 0.357 nan 8.150 nan 0.000 0.470 38 V N -2.348 117.425 119.914 -0.234 0.000 2.743 38 V HA -0.025 4.095 4.120 0.000 0.000 0.237 38 V C 2.269 178.126 176.094 -0.395 0.000 1.113 38 V CA 1.151 63.308 62.300 -0.238 0.000 1.141 38 V CB 0.182 31.903 31.823 -0.170 0.000 0.873 38 V HN 0.251 nan 8.190 nan 0.000 0.486 39 V N -0.333 119.242 119.914 -0.564 0.000 2.719 39 V HA -0.153 3.967 4.120 0.000 0.000 0.252 39 V C 2.575 178.188 176.094 -0.802 0.000 1.065 39 V CA 2.439 64.219 62.300 -0.867 0.000 1.086 39 V CB 0.308 31.501 31.823 -1.051 0.000 0.700 39 V HN 0.634 nan 8.190 nan 0.000 0.467 40 T N -1.590 112.558 114.554 -0.677 0.000 2.985 40 T HA -0.079 4.271 4.350 0.000 0.000 0.266 40 T C 1.665 176.221 174.700 -0.241 0.000 1.076 40 T CA 1.488 63.296 62.100 -0.487 0.000 1.135 40 T CB 0.198 68.751 68.868 -0.526 0.000 0.890 40 T HN 0.265 nan 8.240 nan 0.000 0.480 41 V N 0.957 120.716 119.914 -0.259 0.000 3.461 41 V HA 0.329 4.449 4.120 0.000 0.000 0.267 41 V C 0.778 176.794 176.094 -0.130 0.000 1.186 41 V CA 0.266 62.470 62.300 -0.160 0.000 1.154 41 V CB -0.473 31.254 31.823 -0.160 0.000 0.802 41 V HN 0.276 nan 8.190 nan 0.000 0.474 42 R N 1.451 121.869 120.500 -0.136 0.000 2.308 42 R HA 0.302 4.642 4.340 0.000 0.000 0.305 42 R C -0.174 176.177 176.300 0.086 0.000 1.053 42 R CA 0.341 56.395 56.100 -0.078 0.000 0.957 42 R CB 0.700 30.975 30.300 -0.042 0.000 1.022 42 R HN 0.516 nan 8.270 nan 0.000 0.461 43 D N 1.843 122.338 120.400 0.158 0.000 3.035 43 D HA 0.276 4.916 4.640 0.000 0.000 0.290 43 D C 0.759 177.139 176.300 0.133 0.000 1.360 43 D CA -0.165 53.927 54.000 0.154 0.000 0.862 43 D CB 0.987 41.870 40.800 0.138 0.000 1.078 43 D HN 0.558 nan 8.370 nan 0.000 0.487 44 A N 0.813 123.703 122.820 0.117 0.000 3.976 44 A HA -0.479 3.841 4.320 0.000 0.000 0.246 44 A C 1.783 179.380 177.584 0.022 0.000 0.591 44 A CA 1.970 54.033 52.037 0.044 0.000 1.143 44 A CB -1.943 17.070 19.000 0.021 0.000 1.238 44 A HN 0.443 nan 8.150 nan 0.000 0.666 45 K N -0.353 120.066 120.400 0.032 0.000 2.288 45 K HA -0.077 4.243 4.320 0.000 0.000 0.201 45 K C 1.021 177.559 176.600 -0.105 0.000 1.048 45 K CA 0.817 57.079 56.287 -0.042 0.000 0.956 45 K CB -0.155 32.308 32.500 -0.063 0.000 0.746 45 K HN 0.823 nan 8.250 nan 0.000 0.461 46 H N -0.433 118.639 119.070 0.003 0.000 2.344 46 H HA 0.064 4.620 4.556 0.000 0.000 0.333 46 H C -0.032 175.278 175.328 -0.030 0.000 1.607 46 H CA 0.351 56.404 56.048 0.009 0.000 1.455 46 H CB 1.056 30.839 29.762 0.036 0.000 1.716 46 H HN -0.031 nan 8.280 nan 0.000 0.646 47 T N -0.427 114.196 114.554 0.115 0.000 2.950 47 T HA 0.125 4.475 4.350 0.000 0.000 0.288 47 T C 0.762 175.307 174.700 -0.259 0.000 1.035 47 T CA -0.794 61.253 62.100 -0.088 0.000 1.028 47 T CB 0.411 69.267 68.868 -0.019 0.000 1.109 47 T HN 0.504 nan 8.240 nan 0.000 0.514 48 N N 1.557 119.825 118.700 -0.720 0.000 2.471 48 N HA 0.107 4.847 4.740 0.000 0.000 0.205 48 N C -0.905 174.144 175.510 -0.768 0.000 1.251 48 N CA 0.309 52.787 53.050 -0.954 0.000 0.843 48 N CB -0.055 37.851 38.487 -0.968 0.000 1.044 48 N HN 0.432 nan 8.380 nan 0.000 0.461 49 F N 0.228 120.264 119.950 0.142 0.000 2.565 49 F HA 0.486 5.013 4.527 0.000 0.000 0.313 49 F C -0.065 175.847 175.800 0.187 0.000 1.091 49 F CA -1.393 56.712 58.000 0.174 0.000 0.915 49 F CB 1.605 40.672 39.000 0.111 0.000 1.208 49 F HN -0.309 nan 8.300 nan 0.000 0.453 50 V N -1.271 118.843 119.914 0.333 0.000 2.808 50 V HA 0.482 4.602 4.120 0.000 0.000 0.308 50 V C -0.542 175.675 176.094 0.205 0.000 1.099 50 V CA -1.127 61.301 62.300 0.213 0.000 0.920 50 V CB 1.598 33.486 31.823 0.109 0.000 1.014 50 V HN 0.823 nan 8.190 nan 0.000 0.425 51 E N 2.319 122.623 120.200 0.174 0.000 2.502 51 E HA 0.259 4.609 4.350 0.000 0.000 0.261 51 E C -1.451 175.296 176.600 0.245 0.000 0.974 51 E CA 0.469 56.967 56.400 0.163 0.000 0.936 51 E CB 0.661 30.423 29.700 0.103 0.000 0.926 51 E HN 0.655 nan 8.360 nan 0.000 0.459 52 F N 4.382 124.368 119.950 0.061 0.000 2.915 52 F HA 0.264 4.791 4.527 0.000 0.000 0.350 52 F C 0.111 175.961 175.800 0.083 0.000 1.248 52 F CA -0.437 57.606 58.000 0.073 0.000 1.084 52 F CB 0.295 39.354 39.000 0.100 0.000 1.391 52 F HN 0.582 nan 8.300 nan 0.000 0.548 53 R N 1.775 122.015 120.500 -0.434 0.000 3.750 53 R HA -0.349 3.991 4.340 0.000 0.000 0.495 53 R C 0.875 177.003 176.300 -0.287 0.000 0.241 53 R CA 1.957 57.825 56.100 -0.388 0.000 1.551 53 R CB -0.886 29.107 30.300 -0.512 0.000 0.956 53 R HN 0.770 nan 8.270 nan 0.000 0.584 54 N N 1.369 119.788 118.700 -0.469 0.000 2.467 54 N HA 0.018 4.759 4.740 0.000 0.000 0.184 54 N C 0.618 175.821 175.510 -0.512 0.000 1.106 54 N CA 1.154 53.896 53.050 -0.514 0.000 0.892 54 N CB -0.019 38.115 38.487 -0.589 0.000 0.969 54 N HN 0.217 nan 8.380 nan 0.000 0.454 55 F N 0.880 120.848 119.950 0.031 0.000 2.476 55 F HA 0.500 5.027 4.527 0.000 0.000 0.358 55 F C 0.825 176.687 175.800 0.104 0.000 1.091 55 F CA -1.229 56.809 58.000 0.064 0.000 1.131 55 F CB 0.540 39.585 39.000 0.075 0.000 1.653 55 F HN -0.158 nan 8.300 nan 0.000 0.518 56 K N -0.220 120.380 120.400 0.333 0.000 2.512 56 K HA 0.693 5.013 4.320 0.000 0.000 0.263 56 K C -1.852 174.846 176.600 0.163 0.000 0.966 56 K CA -0.696 55.737 56.287 0.244 0.000 0.851 56 K CB 2.235 34.838 32.500 0.170 0.000 1.395 56 K HN 0.554 nan 8.250 nan 0.000 0.440 57 I N 2.955 123.609 120.570 0.141 0.000 2.355 57 I HA 0.261 4.431 4.170 0.000 0.000 0.288 57 I C -0.399 175.846 176.117 0.214 0.000 0.999 57 I CA -1.283 60.044 61.300 0.045 0.000 1.163 57 I CB 1.266 39.193 38.000 -0.121 0.000 1.316 57 I HN 0.501 nan 8.210 nan 0.000 0.454 58 I N 7.519 128.206 120.570 0.195 0.000 2.529 58 I HA 0.219 4.389 4.170 0.000 0.000 0.284 58 I C -0.257 176.047 176.117 0.312 0.000 1.082 58 I CA -0.261 61.228 61.300 0.314 0.000 1.406 58 I CB -0.068 38.096 38.000 0.273 0.000 1.405 58 I HN 0.514 nan 8.210 nan 0.000 0.548 59 Y N 4.094 124.456 120.300 0.104 0.000 2.565 59 Y HA 0.742 5.292 4.550 0.000 0.000 0.330 59 Y C -1.007 174.987 175.900 0.156 0.000 1.150 59 Y CA -1.244 56.932 58.100 0.126 0.000 1.055 59 Y CB 1.471 39.970 38.460 0.064 0.000 1.337 59 Y HN 0.635 nan 8.280 nan 0.000 0.457 60 R N 3.224 123.878 120.500 0.257 0.000 2.651 60 R HA 0.551 4.891 4.340 0.000 0.000 0.278 60 R C -1.467 175.101 176.300 0.446 0.000 1.010 60 R CA -1.032 55.168 56.100 0.167 0.000 0.896 60 R CB 2.178 32.589 30.300 0.185 0.000 1.211 60 R HN 1.015 nan 8.270 nan 0.000 0.456 61 R N 2.324 122.984 120.500 0.267 0.000 2.490 61 R HA 0.281 4.621 4.340 0.000 0.000 0.278 61 R C -1.409 174.930 176.300 0.065 0.000 1.069 61 R CA -0.002 56.233 56.100 0.226 0.000 1.080 61 R CB 0.652 30.994 30.300 0.071 0.000 1.030 61 R HN 0.532 nan 8.270 nan 0.000 0.491 62 Y N 2.818 123.116 120.300 -0.004 0.000 2.301 62 Y HA 0.355 4.905 4.550 0.000 0.000 0.325 62 Y C 0.531 176.416 175.900 -0.026 0.000 1.103 62 Y CA 0.183 58.255 58.100 -0.046 0.000 1.182 62 Y CB 1.445 39.816 38.460 -0.148 0.000 1.139 62 Y HN 1.007 nan 8.280 nan 0.000 0.443 63 A N 1.906 124.761 122.820 0.058 0.000 5.471 63 A HA -0.271 4.049 4.320 0.000 0.000 0.292 63 A C 1.818 179.385 177.584 -0.028 0.000 2.024 63 A CA 1.594 53.644 52.037 0.020 0.000 0.716 63 A CB -1.660 17.368 19.000 0.047 0.000 1.221 63 A HN 1.491 nan 8.150 nan 0.000 0.364 64 G N -0.847 107.942 108.800 -0.019 0.000 3.088 64 G HA2 0.451 4.411 3.960 0.000 0.000 0.212 64 G HA3 0.451 4.411 3.960 0.000 0.000 0.212 64 G C 0.298 175.139 174.900 -0.097 0.000 1.173 64 G CA 0.660 45.722 45.100 -0.063 0.000 0.779 64 G HN 0.706 nan 8.290 nan 0.000 0.540 65 L N 0.977 122.184 121.223 -0.026 0.000 2.287 65 L HA 0.405 4.745 4.340 0.000 0.000 0.287 65 L C -0.838 176.114 176.870 0.137 0.000 1.022 65 L CA -1.190 53.698 54.840 0.080 0.000 0.814 65 L CB 1.346 43.580 42.059 0.292 0.000 1.217 65 L HN 0.019 nan 8.230 nan 0.000 0.420 66 Y N 2.837 123.295 120.300 0.263 0.000 2.336 66 Y HA 0.262 4.812 4.550 0.000 0.000 0.335 66 Y C -0.146 175.931 175.900 0.295 0.000 1.046 66 Y CA -0.154 58.138 58.100 0.319 0.000 1.198 66 Y CB 0.507 39.080 38.460 0.187 0.000 1.182 66 Y HN 0.277 nan 8.280 nan 0.000 0.502 67 F N 2.862 123.013 119.950 0.335 0.000 2.313 67 F HA 0.364 4.891 4.527 0.000 0.000 0.369 67 F C -0.190 175.729 175.800 0.198 0.000 1.109 67 F CA -1.123 57.000 58.000 0.205 0.000 1.132 67 F CB 0.266 39.360 39.000 0.157 0.000 1.291 67 F HN 0.400 nan 8.300 nan 0.000 0.496 68 C N 4.828 124.236 119.300 0.180 0.000 2.365 68 C HA 0.694 5.154 4.460 0.000 0.000 0.351 68 C C 0.326 175.285 174.990 -0.052 0.000 1.240 68 C CA -1.177 57.891 59.018 0.083 0.000 2.062 68 C CB 0.551 28.276 27.740 -0.025 0.000 2.387 68 C HN 0.595 nan 8.230 nan 0.000 0.537 69 I N 1.834 122.342 120.570 -0.103 0.000 2.478 69 I HA 0.248 4.418 4.170 0.000 0.000 0.287 69 I C -0.347 175.541 176.117 -0.382 0.000 1.042 69 I CA -0.014 61.115 61.300 -0.284 0.000 1.067 69 I CB 1.344 39.176 38.000 -0.279 0.000 1.233 69 I HN 0.685 nan 8.210 nan 0.000 0.431 70 C N 8.419 127.328 119.300 -0.651 0.000 2.347 70 C HA 0.740 5.200 4.460 0.000 0.000 0.353 70 C C 0.270 174.933 174.990 -0.545 0.000 1.273 70 C CA -0.079 58.522 59.018 -0.696 0.000 1.861 70 C CB -0.337 26.557 27.740 -1.410 0.000 2.420 70 C HN 0.585 nan 8.230 nan 0.000 0.542 71 V N 3.778 123.502 119.914 -0.316 0.000 3.130 71 V HA 0.595 4.715 4.120 0.000 0.000 0.310 71 V C -0.502 175.587 176.094 -0.009 0.000 1.158 71 V CA -0.825 61.317 62.300 -0.263 0.000 1.029 71 V CB 1.455 33.066 31.823 -0.354 0.000 1.057 71 V HN 0.675 nan 8.190 nan 0.000 0.436 72 D N 0.686 121.107 120.400 0.035 0.000 2.423 72 D HA 0.191 4.831 4.640 0.000 0.000 0.238 72 D C 1.355 177.734 176.300 0.133 0.000 1.142 72 D CA 0.112 54.219 54.000 0.178 0.000 0.884 72 D CB 1.988 42.866 40.800 0.130 0.000 1.199 72 D HN 0.432 nan 8.370 nan 0.000 0.438 73 V N 2.143 122.139 119.914 0.137 0.000 2.407 73 V HA -0.272 3.848 4.120 0.000 0.000 0.248 73 V C 1.408 177.534 176.094 0.053 0.000 1.055 73 V CA 1.776 64.127 62.300 0.086 0.000 1.049 73 V CB -0.810 31.050 31.823 0.062 0.000 0.662 73 V HN 0.543 nan 8.190 nan 0.000 0.455 74 N N -0.231 118.502 118.700 0.055 0.000 2.466 74 N HA 0.006 4.746 4.740 0.000 0.000 0.211 74 N C -0.122 175.418 175.510 0.049 0.000 1.256 74 N CA 0.145 53.218 53.050 0.040 0.000 0.840 74 N CB -0.427 38.083 38.487 0.037 0.000 1.079 74 N HN 0.418 nan 8.380 nan 0.000 0.466 75 D N 0.366 120.807 120.400 0.068 0.000 2.229 75 D HA 0.048 4.688 4.640 0.000 0.000 0.249 75 D C -0.526 175.830 176.300 0.094 0.000 1.027 75 D CA -0.496 53.576 54.000 0.121 0.000 0.923 75 D CB 0.840 41.754 40.800 0.191 0.000 1.174 75 D HN 0.122 nan 8.370 nan 0.000 0.443 76 N N 2.217 120.975 118.700 0.096 0.000 2.406 76 N HA -0.050 4.690 4.740 0.000 0.000 0.269 76 N C 0.651 176.182 175.510 0.035 0.000 1.210 76 N CA 0.053 53.113 53.050 0.017 0.000 0.966 76 N CB 0.100 38.566 38.487 -0.036 0.000 1.293 76 N HN 0.221 nan 8.380 nan 0.000 0.491 77 N N 3.533 122.191 118.700 -0.070 0.000 2.061 77 N HA -0.143 4.597 4.740 0.000 0.000 0.193 77 N C 1.494 177.054 175.510 0.083 0.000 1.030 77 N CA 0.979 53.953 53.050 -0.126 0.000 0.856 77 N CB -0.069 37.939 38.487 -0.798 0.000 1.023 77 N HN 0.557 nan 8.380 nan 0.000 0.424 78 L N 0.154 121.404 121.223 0.044 0.000 2.141 78 L HA -0.041 4.299 4.340 0.000 0.000 0.209 78 L C 2.245 179.161 176.870 0.076 0.000 1.094 78 L CA 0.854 55.757 54.840 0.106 0.000 0.763 78 L CB -0.529 41.566 42.059 0.060 0.000 0.908 78 L HN 0.146 nan 8.230 nan 0.000 0.437 79 A N -0.383 122.442 122.820 0.008 0.000 1.858 79 A HA -0.255 4.065 4.320 0.000 0.000 0.216 79 A C 1.996 179.554 177.584 -0.043 0.000 1.190 79 A CA 1.499 53.491 52.037 -0.075 0.000 0.617 79 A CB -0.949 17.928 19.000 -0.206 0.000 0.827 79 A HN 0.387 nan 8.150 nan 0.000 0.443 80 Y N -1.252 119.106 120.300 0.095 0.000 2.439 80 Y HA -0.031 4.519 4.550 0.000 0.000 0.292 80 Y C 2.123 178.119 175.900 0.161 0.000 1.130 80 Y CA 0.824 58.998 58.100 0.124 0.000 1.254 80 Y CB 0.002 38.515 38.460 0.089 0.000 1.000 80 Y HN 0.362 nan 8.280 nan 0.000 0.554 81 L N -0.243 121.165 121.223 0.308 0.000 2.291 81 L HA -0.093 4.247 4.340 0.000 0.000 0.214 81 L C 1.864 178.877 176.870 0.237 0.000 1.120 81 L CA 1.592 56.595 54.840 0.271 0.000 0.799 81 L CB -0.072 42.143 42.059 0.261 0.000 0.925 81 L HN 0.028 nan 8.230 nan 0.000 0.446 82 E N -0.629 119.688 120.200 0.195 0.000 2.307 82 E HA 0.116 4.466 4.350 0.000 0.000 0.195 82 E C 2.147 178.879 176.600 0.220 0.000 0.975 82 E CA 0.803 57.311 56.400 0.180 0.000 0.878 82 E CB -0.017 29.737 29.700 0.091 0.000 0.845 82 E HN 0.520 nan 8.360 nan 0.000 0.488 83 A N 2.055 125.003 122.820 0.212 0.000 1.849 83 A HA -0.212 4.108 4.320 0.000 0.000 0.217 83 A C 2.294 180.105 177.584 0.377 0.000 1.202 83 A CA 1.487 53.687 52.037 0.272 0.000 0.629 83 A CB -0.963 18.249 19.000 0.355 0.000 0.834 83 A HN 0.206 nan 8.150 nan 0.000 0.447 84 I N -1.328 119.472 120.570 0.383 0.000 2.143 84 I HA -0.392 3.779 4.170 0.000 0.000 0.245 84 I C 2.534 178.824 176.117 0.290 0.000 1.068 84 I CA 2.385 63.895 61.300 0.351 0.000 1.326 84 I CB -0.512 37.674 38.000 0.310 0.000 1.028 84 I HN 0.666 nan 8.210 nan 0.000 0.412 85 H N 1.107 120.297 119.070 0.199 0.000 2.299 85 H HA -0.196 4.360 4.556 0.000 0.000 0.302 85 H C 1.988 177.371 175.328 0.091 0.000 1.078 85 H CA 2.291 58.429 56.048 0.150 0.000 1.323 85 H CB -0.211 29.662 29.762 0.184 0.000 1.381 85 H HN 0.471 nan 8.280 nan 0.000 0.498 86 N N -0.790 118.050 118.700 0.233 0.000 2.453 86 N HA -0.174 4.566 4.740 0.000 0.000 0.183 86 N C 1.741 177.306 175.510 0.092 0.000 1.041 86 N CA 0.748 53.879 53.050 0.135 0.000 0.900 86 N CB -0.395 38.178 38.487 0.143 0.000 0.961 86 N HN 0.349 nan 8.380 nan 0.000 0.443 87 F N 1.153 121.110 119.950 0.013 0.000 2.102 87 F HA -0.063 4.464 4.527 0.000 0.000 0.298 87 F C 1.885 177.656 175.800 -0.049 0.000 1.105 87 F CA 1.056 59.083 58.000 0.045 0.000 1.239 87 F CB -0.482 38.655 39.000 0.229 0.000 0.991 87 F HN -0.071 nan 8.300 nan 0.000 0.474 88 V N 0.797 120.515 119.914 -0.327 0.000 2.343 88 V HA -0.277 3.843 4.120 0.000 0.000 0.247 88 V C 2.255 178.110 176.094 -0.399 0.000 1.051 88 V CA 2.252 64.198 62.300 -0.590 0.000 1.036 88 V CB -0.745 30.463 31.823 -1.024 0.000 0.654 88 V HN 0.361 nan 8.190 nan 0.000 0.451 89 E N -0.280 119.729 120.200 -0.319 0.000 2.265 89 E HA -0.149 4.201 4.350 0.000 0.000 0.196 89 E C 2.151 178.675 176.600 -0.127 0.000 0.996 89 E CA 1.157 57.444 56.400 -0.187 0.000 0.832 89 E CB -0.038 29.603 29.700 -0.100 0.000 0.756 89 E HN 0.494 nan 8.360 nan 0.000 0.491 90 V N 1.114 120.942 119.914 -0.145 0.000 2.535 90 V HA -0.158 3.962 4.120 0.000 0.000 0.246 90 V C 2.181 178.195 176.094 -0.134 0.000 1.045 90 V CA 0.889 63.117 62.300 -0.120 0.000 1.058 90 V CB -0.238 31.524 31.823 -0.102 0.000 0.689 90 V HN 0.261 nan 8.190 nan 0.000 0.461 91 L N 0.335 121.435 121.223 -0.205 0.000 2.046 91 L HA -0.189 4.151 4.340 0.000 0.000 0.208 91 L C 2.282 179.213 176.870 0.102 0.000 1.077 91 L CA 1.794 56.612 54.840 -0.036 0.000 0.747 91 L CB -0.732 41.291 42.059 -0.061 0.000 0.896 91 L HN 0.440 nan 8.230 nan 0.000 0.432 92 N N -0.338 118.353 118.700 -0.016 0.000 2.571 92 N HA -0.134 4.606 4.740 0.000 0.000 0.189 92 N C 1.379 176.860 175.510 -0.047 0.000 1.154 92 N CA 0.397 53.437 53.050 -0.016 0.000 0.907 92 N CB 0.392 38.830 38.487 -0.082 0.000 0.977 92 N HN 0.353 nan 8.380 nan 0.000 0.449 93 E N -0.393 119.792 120.200 -0.024 0.000 2.132 93 E HA -0.067 4.283 4.350 0.000 0.000 0.193 93 E C 1.289 177.912 176.600 0.037 0.000 0.951 93 E CA 0.280 56.670 56.400 -0.017 0.000 0.843 93 E CB -0.516 29.173 29.700 -0.018 0.000 0.807 93 E HN 0.349 nan 8.360 nan 0.000 0.467 94 Y N 0.743 120.947 120.300 -0.159 0.000 2.089 94 Y HA -0.182 4.368 4.550 0.000 0.000 0.282 94 Y C 2.011 177.749 175.900 -0.270 0.000 1.139 94 Y CA 1.703 59.627 58.100 -0.295 0.000 1.123 94 Y CB -0.581 37.553 38.460 -0.544 0.000 0.980 94 Y HN -0.065 nan 8.280 nan 0.000 0.493 95 F N -1.481 118.485 119.950 0.027 0.000 2.456 95 F HA 0.002 4.529 4.527 0.000 0.000 0.298 95 F C 0.595 176.420 175.800 0.042 0.000 1.104 95 F CA 1.227 59.198 58.000 -0.049 0.000 1.435 95 F CB -0.331 38.672 39.000 0.005 0.000 1.078 95 F HN 0.073 nan 8.300 nan 0.000 0.546 96 H N 2.172 121.300 119.070 0.096 0.000 3.675 96 H HA -0.214 4.342 4.556 0.000 0.000 0.277 96 H C 0.135 175.495 175.328 0.053 0.000 0.717 96 H CA 0.199 56.275 56.048 0.047 0.000 0.819 96 H CB -0.680 29.086 29.762 0.007 0.000 1.377 96 H HN 0.439 nan 8.280 nan 0.000 0.307 97 N N 0.778 119.477 118.700 -0.002 0.000 2.714 97 N HA -0.206 4.534 4.740 0.000 0.000 0.252 97 N C 0.643 176.184 175.510 0.051 0.000 1.014 97 N CA 1.063 54.137 53.050 0.040 0.000 0.735 97 N CB -0.873 37.677 38.487 0.105 0.000 0.924 97 N HN 0.441 nan 8.380 nan 0.000 0.540 98 V N 0.079 120.029 119.914 0.060 0.000 2.928 98 V HA 0.158 4.278 4.120 0.000 0.000 0.307 98 V C 1.054 177.136 176.094 -0.020 0.000 1.105 98 V CA 0.593 62.913 62.300 0.033 0.000 1.223 98 V CB 0.358 32.233 31.823 0.086 0.000 0.930 98 V HN 0.645 nan 8.190 nan 0.000 0.499 99 C N 3.272 122.529 119.300 -0.073 0.000 3.320 99 C HA 0.503 4.964 4.460 0.000 0.000 0.335 99 C C 1.229 176.180 174.990 -0.066 0.000 1.430 99 C CA -0.453 58.538 59.018 -0.045 0.000 1.271 99 C CB 1.133 28.850 27.740 -0.038 0.000 1.609 99 C HN 0.913 nan 8.230 nan 0.000 0.457 100 E N -0.121 120.065 120.200 -0.023 0.000 2.208 100 E HA -0.200 4.150 4.350 0.000 0.000 0.202 100 E C 1.687 178.270 176.600 -0.027 0.000 1.014 100 E CA 1.753 58.144 56.400 -0.014 0.000 0.819 100 E CB -0.015 29.689 29.700 0.007 0.000 0.735 100 E HN 0.641 nan 8.360 nan 0.000 0.469 101 L N 0.351 121.542 121.223 -0.054 0.000 2.068 101 L HA -0.170 4.170 4.340 0.000 0.000 0.204 101 L C 1.865 178.687 176.870 -0.080 0.000 1.076 101 L CA 1.312 56.124 54.840 -0.046 0.000 0.753 101 L CB -0.482 41.492 42.059 -0.142 0.000 0.910 101 L HN 0.062 nan 8.230 nan 0.000 0.439 102 D N 0.559 120.824 120.400 -0.225 0.000 2.172 102 D HA -0.241 4.399 4.640 0.000 0.000 0.196 102 D C 2.223 178.259 176.300 -0.440 0.000 0.999 102 D CA 1.171 54.918 54.000 -0.423 0.000 0.856 102 D CB -0.265 40.059 40.800 -0.793 0.000 0.934 102 D HN 0.258 nan 8.370 nan 0.000 0.453 103 L N 0.044 121.073 121.223 -0.323 0.000 2.275 103 L HA -0.066 4.274 4.340 0.000 0.000 0.215 103 L C 1.987 178.887 176.870 0.049 0.000 1.119 103 L CA 0.354 55.102 54.840 -0.154 0.000 0.790 103 L CB -0.144 41.859 42.059 -0.092 0.000 0.919 103 L HN 0.056 nan 8.230 nan 0.000 0.443 104 V N -1.218 118.769 119.914 0.123 0.000 2.403 104 V HA -0.098 4.022 4.120 0.000 0.000 0.239 104 V C 1.894 178.198 176.094 0.350 0.000 1.041 104 V CA 1.069 63.510 62.300 0.235 0.000 1.051 104 V CB -0.394 31.576 31.823 0.244 0.000 0.704 104 V HN 0.148 nan 8.190 nan 0.000 0.472 105 F N 0.996 121.004 119.950 0.098 0.000 2.641 105 F HA 0.033 4.560 4.527 0.000 0.000 0.298 105 F C 1.596 177.469 175.800 0.122 0.000 1.146 105 F CA 0.718 58.801 58.000 0.139 0.000 1.464 105 F CB -0.397 38.647 39.000 0.073 0.000 1.101 105 F HN 0.241 nan 8.300 nan 0.000 0.585 106 N N -0.775 118.040 118.700 0.191 0.000 2.299 106 N HA 0.022 4.762 4.740 0.000 0.000 0.246 106 N C 1.461 176.876 175.510 -0.157 0.000 1.254 106 N CA 0.011 53.024 53.050 -0.061 0.000 0.879 106 N CB -0.116 38.410 38.487 0.067 0.000 1.214 106 N HN 0.274 nan 8.380 nan 0.000 0.510 107 F N 1.355 121.357 119.950 0.087 0.000 2.147 107 F HA -0.289 4.238 4.527 0.000 0.000 0.301 107 F C 2.169 178.146 175.800 0.296 0.000 1.084 107 F CA 0.967 59.071 58.000 0.174 0.000 1.268 107 F CB -1.115 38.007 39.000 0.204 0.000 1.009 107 F HN 0.073 nan 8.300 nan 0.000 0.486 108 Y N 2.074 121.804 120.300 -0.950 0.000 2.352 108 Y HA 0.058 4.608 4.550 0.000 0.000 0.292 108 Y C 1.941 177.825 175.900 -0.026 0.000 1.136 108 Y CA 1.049 58.820 58.100 -0.547 0.000 1.227 108 Y CB -1.063 36.894 38.460 -0.838 0.000 0.991 108 Y HN 0.270 nan 8.280 nan 0.000 0.545 109 K N -0.158 119.963 120.400 -0.466 0.000 2.361 109 K HA 0.189 4.509 4.320 0.000 0.000 0.194 109 K C 1.645 178.286 176.600 0.069 0.000 1.032 109 K CA 0.667 56.882 56.287 -0.120 0.000 1.048 109 K CB -0.318 32.089 32.500 -0.154 0.000 0.842 109 K HN 0.231 nan 8.250 nan 0.000 0.526 110 V N 1.552 121.561 119.914 0.158 0.000 2.324 110 V HA -0.292 3.828 4.120 0.000 0.000 0.250 110 V C 1.715 177.913 176.094 0.174 0.000 1.060 110 V CA 1.827 64.247 62.300 0.200 0.000 1.042 110 V CB -0.626 31.302 31.823 0.175 0.000 0.650 110 V HN 0.288 nan 8.190 nan 0.000 0.450 111 Y N 0.555 120.930 120.300 0.126 0.000 2.274 111 Y HA -0.226 4.324 4.550 0.000 0.000 0.290 111 Y C 2.817 178.782 175.900 0.109 0.000 1.145 111 Y CA 1.890 60.069 58.100 0.132 0.000 1.203 111 Y CB -0.714 37.828 38.460 0.136 0.000 0.984 111 Y HN 0.462 nan 8.280 nan 0.000 0.533 112 T N -2.944 111.737 114.554 0.211 0.000 3.055 112 T HA -0.048 4.302 4.350 0.000 0.000 0.265 112 T C 1.768 176.495 174.700 0.045 0.000 1.111 112 T CA 1.065 63.233 62.100 0.113 0.000 1.118 112 T CB -0.700 68.206 68.868 0.064 0.000 0.909 112 T HN 0.082 nan 8.240 nan 0.000 0.501 113 V N 1.026 120.952 119.914 0.021 0.000 2.302 113 V HA -0.038 4.082 4.120 0.000 0.000 0.243 113 V C 2.866 179.097 176.094 0.227 0.000 1.036 113 V CA 1.153 63.463 62.300 0.016 0.000 1.020 113 V CB -0.778 31.005 31.823 -0.067 0.000 0.657 113 V HN 0.353 nan 8.190 nan 0.000 0.453 114 V N 0.561 120.678 119.914 0.338 0.000 2.252 114 V HA -0.317 3.803 4.120 0.000 0.000 0.249 114 V C 2.281 178.566 176.094 0.319 0.000 1.056 114 V CA 2.494 65.019 62.300 0.376 0.000 1.022 114 V CB -0.669 31.267 31.823 0.188 0.000 0.641 114 V HN 0.558 nan 8.190 nan 0.000 0.445 115 D N -1.013 119.536 120.400 0.249 0.000 2.264 115 D HA -0.128 4.512 4.640 0.000 0.000 0.208 115 D C 2.133 178.523 176.300 0.149 0.000 0.966 115 D CA 0.841 54.978 54.000 0.229 0.000 0.864 115 D CB -0.055 40.872 40.800 0.211 0.000 0.933 115 D HN 0.504 nan 8.370 nan 0.000 0.499 116 E N -0.344 119.921 120.200 0.108 0.000 2.152 116 E HA 0.018 4.368 4.350 0.000 0.000 0.192 116 E C 1.665 178.254 176.600 -0.018 0.000 0.983 116 E CA 0.748 57.170 56.400 0.038 0.000 0.818 116 E CB 0.123 29.826 29.700 0.005 0.000 0.758 116 E HN 0.225 nan 8.360 nan 0.000 0.467 117 M N -0.859 118.716 119.600 -0.042 0.000 2.333 117 M HA 0.256 4.736 4.480 0.000 0.000 0.257 117 M C -0.764 175.081 176.300 -0.759 0.000 1.078 117 M CA 0.082 55.179 55.300 -0.337 0.000 1.005 117 M CB 0.791 33.200 32.600 -0.318 0.000 1.444 117 M HN -0.123 nan 8.290 nan 0.000 0.496 118 F N 0.416 120.385 119.950 0.031 0.000 2.650 118 F HA 0.633 5.160 4.527 0.000 0.000 0.310 118 F C -1.099 174.708 175.800 0.013 0.000 1.112 118 F CA -1.152 56.840 58.000 -0.013 0.000 0.986 118 F CB 1.942 40.931 39.000 -0.018 0.000 1.285 118 F HN -0.266 nan 8.300 nan 0.000 0.440 119 L N 2.281 123.556 121.223 0.087 0.000 2.549 119 L HA 0.747 5.087 4.340 0.000 0.000 0.259 119 L C -0.006 176.823 176.870 -0.068 0.000 0.934 119 L CA -0.206 54.682 54.840 0.080 0.000 0.865 119 L CB 1.895 44.006 42.059 0.088 0.000 1.352 119 L HN 1.015 nan 8.230 nan 0.000 0.410 120 A N 3.268 126.096 122.820 0.012 0.000 2.832 120 A HA 0.184 4.505 4.320 0.000 0.000 0.280 120 A C 1.723 179.190 177.584 -0.194 0.000 1.464 120 A CA 2.049 54.086 52.037 0.001 0.000 0.804 120 A CB -2.187 16.832 19.000 0.032 0.000 1.020 120 A HN 2.683 nan 8.150 nan 0.000 0.563 121 G N -2.633 105.746 108.800 -0.702 0.000 2.299 121 G HA2 -0.208 3.752 3.960 0.000 0.000 0.237 121 G HA3 -0.208 3.752 3.960 0.000 0.000 0.237 121 G C -0.054 174.644 174.900 -0.336 0.000 1.027 121 G CA 0.753 45.502 45.100 -0.584 0.000 0.619 121 G HN 1.112 nan 8.290 nan 0.000 0.513 122 E N 0.203 120.292 120.200 -0.184 0.000 2.227 122 E HA 0.607 4.958 4.350 0.000 0.000 0.268 122 E C 0.853 177.500 176.600 0.078 0.000 0.990 122 E CA -0.946 55.451 56.400 -0.006 0.000 0.856 122 E CB 1.359 31.059 29.700 0.001 0.000 1.159 122 E HN 0.385 nan 8.360 nan 0.000 0.401 123 I N 1.739 122.404 120.570 0.158 0.000 2.880 123 I HA -0.154 4.016 4.170 0.000 0.000 0.296 123 I C 1.901 177.989 176.117 -0.048 0.000 1.220 123 I CA 0.879 62.217 61.300 0.064 0.000 1.435 123 I CB 0.454 38.447 38.000 -0.012 0.000 1.339 123 I HN 0.396 nan 8.210 nan 0.000 0.583 124 R N 2.898 123.310 120.500 -0.146 0.000 2.207 124 R HA 0.225 4.565 4.340 0.000 0.000 0.180 124 R C 0.061 176.293 176.300 -0.113 0.000 1.445 124 R CA -0.109 55.931 56.100 -0.099 0.000 1.217 124 R CB 0.468 30.729 30.300 -0.065 0.000 1.135 124 R HN 0.521 nan 8.270 nan 0.000 0.481 125 E N 0.596 120.703 120.200 -0.155 0.000 2.179 125 E HA 0.158 4.508 4.350 0.000 0.000 0.275 125 E C -0.167 176.337 176.600 -0.160 0.000 0.945 125 E CA 0.000 56.324 56.400 -0.126 0.000 0.792 125 E CB 2.191 31.837 29.700 -0.091 0.000 1.125 125 E HN 0.459 nan 8.360 nan 0.000 0.397 126 T N -1.628 112.861 114.554 -0.108 0.000 2.978 126 T HA 0.061 4.411 4.350 0.000 0.000 0.248 126 T C 1.082 175.750 174.700 -0.054 0.000 1.018 126 T CA -0.217 61.830 62.100 -0.090 0.000 1.026 126 T CB 0.218 69.042 68.868 -0.073 0.000 1.032 126 T HN 0.187 nan 8.240 nan 0.000 0.485 127 S N 1.767 117.439 115.700 -0.047 0.000 2.429 127 S HA 0.140 4.610 4.470 0.000 0.000 0.292 127 S C 1.248 175.831 174.600 -0.027 0.000 1.183 127 S CA -0.474 57.708 58.200 -0.030 0.000 1.088 127 S CB 0.437 63.621 63.200 -0.027 0.000 1.018 127 S HN 0.437 nan 8.310 nan 0.000 0.511 128 Q N 2.822 122.611 119.800 -0.018 0.000 2.181 128 Q HA -0.117 4.223 4.340 0.000 0.000 0.205 128 Q C 1.883 177.872 176.000 -0.018 0.000 0.980 128 Q CA 2.090 57.882 55.803 -0.017 0.000 0.862 128 Q CB -0.233 28.500 28.738 -0.008 0.000 0.905 128 Q HN 0.817 nan 8.270 nan 0.000 0.429 129 T N 0.983 115.529 114.554 -0.014 0.000 2.777 129 T HA -0.117 4.234 4.350 0.000 0.000 0.266 129 T C 1.576 176.269 174.700 -0.013 0.000 1.040 129 T CA 1.155 63.249 62.100 -0.010 0.000 1.141 129 T CB -0.066 68.798 68.868 -0.007 0.000 0.868 129 T HN 0.272 nan 8.240 nan 0.000 0.444 130 K N 0.834 121.224 120.400 -0.016 0.000 2.062 130 K HA 0.072 4.392 4.320 0.000 0.000 0.205 130 K C 2.464 179.050 176.600 -0.023 0.000 1.051 130 K CA 0.804 57.081 56.287 -0.017 0.000 0.941 130 K CB -0.792 31.697 32.500 -0.019 0.000 0.719 130 K HN 0.163 nan 8.250 nan 0.000 0.440 131 V N 2.271 122.166 119.914 -0.032 0.000 2.490 131 V HA -0.189 3.931 4.120 0.000 0.000 0.250 131 V C 1.919 177.983 176.094 -0.050 0.000 1.061 131 V CA 1.412 63.686 62.300 -0.044 0.000 1.064 131 V CB -0.277 31.515 31.823 -0.052 0.000 0.670 131 V HN 0.268 nan 8.190 nan 0.000 0.461 132 L N -0.193 121.010 121.223 -0.033 0.000 2.109 132 L HA -0.138 4.202 4.340 0.000 0.000 0.207 132 L C 2.624 179.494 176.870 -0.000 0.000 1.086 132 L CA 2.067 56.898 54.840 -0.015 0.000 0.760 132 L CB -0.663 41.396 42.059 -0.001 0.000 0.910 132 L HN 0.336 nan 8.230 nan 0.000 0.437 133 K N 0.215 120.612 120.400 -0.004 0.000 2.147 133 K HA -0.277 4.043 4.320 0.000 0.000 0.205 133 K C 2.134 178.735 176.600 0.002 0.000 1.049 133 K CA 1.776 58.064 56.287 0.001 0.000 0.936 133 K CB 0.132 32.631 32.500 -0.002 0.000 0.722 133 K HN 0.185 nan 8.250 nan 0.000 0.446 134 Q N 0.598 120.393 119.800 -0.008 0.000 2.089 134 Q HA 0.016 4.356 4.340 0.000 0.000 0.195 134 Q C 1.996 177.992 176.000 -0.007 0.000 0.963 134 Q CA 0.854 56.653 55.803 -0.007 0.000 0.834 134 Q CB -0.071 28.659 28.738 -0.014 0.000 0.906 134 Q HN 0.324 nan 8.270 nan 0.000 0.452 135 L N 0.179 121.382 121.223 -0.034 0.000 2.129 135 L HA -0.186 4.154 4.340 0.000 0.000 0.212 135 L C 1.948 178.864 176.870 0.077 0.000 1.087 135 L CA 1.015 55.824 54.840 -0.053 0.000 0.757 135 L CB -0.214 41.715 42.059 -0.218 0.000 0.896 135 L HN 0.361 nan 8.230 nan 0.000 0.434 136 L N -1.362 119.903 121.223 0.070 0.000 2.477 136 L HA -0.062 4.278 4.340 0.000 0.000 0.220 136 L C 2.310 179.206 176.870 0.045 0.000 1.106 136 L CA -0.012 54.873 54.840 0.075 0.000 0.851 136 L CB -0.119 41.972 42.059 0.054 0.000 0.994 136 L HN 0.367 nan 8.230 nan 0.000 0.462 137 M N 0.773 120.393 119.600 0.033 0.000 2.193 137 M HA 0.025 4.505 4.480 0.000 0.000 0.265 137 M C 1.195 177.514 176.300 0.031 0.000 1.071 137 M CA 1.292 56.607 55.300 0.025 0.000 1.140 137 M CB -0.267 32.343 32.600 0.017 0.000 1.369 137 M HN 0.002 nan 8.290 nan 0.000 0.423 138 L N 0.694 121.938 121.223 0.036 0.000 2.394 138 L HA -0.042 4.298 4.340 0.000 0.000 0.229 138 L C 1.480 178.387 176.870 0.062 0.000 1.225 138 L CA 0.443 55.311 54.840 0.046 0.000 0.829 138 L CB -0.485 41.602 42.059 0.046 0.000 1.195 138 L HN 0.543 nan 8.230 nan 0.000 0.548 139 Q N -0.586 119.258 119.800 0.074 0.000 2.414 139 Q HA -0.298 4.042 4.340 0.000 0.000 0.150 139 Q C 1.285 177.312 176.000 0.045 0.000 1.083 139 Q CA 1.687 57.534 55.803 0.075 0.000 1.241 139 Q CB -1.615 27.178 28.738 0.093 0.000 1.177 139 Q HN 0.820 nan 8.270 nan 0.000 0.985 140 S N -0.766 114.957 115.700 0.038 0.000 2.556 140 S HA 0.316 4.786 4.470 0.000 0.000 0.216 140 S C 0.497 175.113 174.600 0.026 0.000 0.970 140 S CA -0.330 57.885 58.200 0.026 0.000 0.912 140 S CB 0.173 63.386 63.200 0.021 0.000 0.790 140 S HN 0.334 nan 8.310 nan 0.000 0.504 141 L N 2.250 123.493 121.223 0.033 0.000 2.326 141 L HA 0.460 4.800 4.340 0.000 0.000 0.278 141 L C 0.720 177.608 176.870 0.030 0.000 1.092 141 L CA -0.605 54.254 54.840 0.030 0.000 0.810 141 L CB 1.148 43.227 42.059 0.034 0.000 1.153 141 L HN 0.302 nan 8.230 nan 0.000 0.439 142 E N 0.000 120.214 120.200 0.023 0.000 2.725 142 E HA 0.000 4.350 4.350 0.000 0.000 0.291 142 E CA 0.000 56.412 56.400 0.020 0.000 0.976 142 E CB 0.000 29.709 29.700 0.014 0.000 0.812 142 E HN 0.000 nan 8.360 nan 0.000 0.440