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 3klq_1_B DATA FIRST_RESID 2 DATA SEQUENCE DSTVQTSISV ENVLERAGDS TPFSVALESI DAMKTIEEIT IAGSGKASFS DATA SEQUENCE PLTFTTVGQY TYRVYQKPSQ NKDYQADTTV FDVLVYVTYD EDGTLVAKVI DATA SEQUENCE SRRAGDEEKS AITFKPKRLV XPIPPRQPDF P 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.322 176.300 0.036 0.000 2.045 2 D CA 0.000 54.020 54.000 0.033 0.000 0.868 2 D CB 0.000 40.813 40.800 0.021 0.000 0.688 3 S N 0.979 116.709 115.700 0.050 0.000 2.552 3 S HA 0.466 4.936 4.470 -0.000 0.000 0.289 3 S C 0.581 175.214 174.600 0.055 0.000 1.304 3 S CA 0.523 58.756 58.200 0.055 0.000 1.063 3 S CB 0.824 64.070 63.200 0.077 0.000 0.848 3 S HN 0.537 nan 8.310 nan 0.000 0.499 4 T N -0.349 114.231 114.554 0.044 0.000 2.885 4 T HA 0.744 5.094 4.350 -0.000 0.000 0.285 4 T C -0.527 174.204 174.700 0.051 0.000 1.019 4 T CA -0.819 61.306 62.100 0.041 0.000 1.010 4 T CB 1.575 70.453 68.868 0.016 0.000 1.022 4 T HN 0.438 nan 8.240 nan 0.000 0.466 5 V N 2.492 122.452 119.914 0.077 0.000 2.962 5 V HA 0.798 4.918 4.120 -0.000 0.000 0.313 5 V C -1.522 174.658 176.094 0.143 0.000 1.099 5 V CA -0.712 61.642 62.300 0.089 0.000 0.971 5 V CB 2.003 33.868 31.823 0.071 0.000 1.028 5 V HN 1.302 nan 8.190 nan 0.000 0.430 6 Q N 2.781 122.650 119.800 0.115 0.000 2.495 6 Q HA 0.766 5.106 4.340 -0.000 0.000 0.287 6 Q C -1.475 174.598 176.000 0.123 0.000 1.078 6 Q CA -0.719 55.157 55.803 0.122 0.000 0.793 6 Q CB 2.471 31.227 28.738 0.030 0.000 1.459 6 Q HN 0.654 nan 8.270 nan 0.000 0.422 7 T N -0.007 114.628 114.554 0.135 0.000 2.900 7 T HA 0.561 4.911 4.350 -0.000 0.000 0.303 7 T C -1.102 173.630 174.700 0.052 0.000 1.142 7 T CA -0.343 61.810 62.100 0.087 0.000 1.007 7 T CB 2.065 70.990 68.868 0.096 0.000 1.156 7 T HN 0.613 nan 8.240 nan 0.000 0.490 8 S N 1.973 117.696 115.700 0.039 0.000 2.690 8 S HA 0.781 5.250 4.470 -0.000 0.000 0.291 8 S C -0.678 173.951 174.600 0.048 0.000 1.138 8 S CA -0.679 57.544 58.200 0.040 0.000 1.013 8 S CB 0.754 63.973 63.200 0.030 0.000 1.053 8 S HN 0.607 nan 8.310 nan 0.000 0.539 9 I N 1.246 121.871 120.570 0.093 0.000 2.533 9 I HA 0.408 4.578 4.170 -0.000 0.000 0.290 9 I C -0.352 175.857 176.117 0.155 0.000 1.056 9 I CA -0.309 61.064 61.300 0.122 0.000 1.057 9 I CB 2.195 40.277 38.000 0.137 0.000 1.240 9 I HN 0.491 nan 8.210 nan 0.000 0.423 10 S N 5.171 120.908 115.700 0.060 0.000 2.568 10 S HA 0.859 5.329 4.470 -0.000 0.000 0.302 10 S C -0.882 173.693 174.600 -0.042 0.000 1.082 10 S CA -0.523 57.667 58.200 -0.017 0.000 1.009 10 S CB 1.721 64.899 63.200 -0.037 0.000 1.069 10 S HN 0.503 nan 8.310 nan 0.000 0.500 11 V N 1.570 121.430 119.914 -0.090 0.000 2.925 11 V HA 0.754 4.874 4.120 -0.000 0.000 0.311 11 V C -0.944 175.102 176.094 -0.079 0.000 1.104 11 V CA -0.752 61.499 62.300 -0.083 0.000 0.954 11 V CB 1.707 33.548 31.823 0.030 0.000 1.022 11 V HN 0.958 nan 8.190 nan 0.000 0.427 12 E N 2.655 122.799 120.200 -0.093 0.000 2.187 12 E HA 0.496 4.846 4.350 -0.000 0.000 0.268 12 E C -1.201 175.399 176.600 -0.000 0.000 0.896 12 E CA -0.734 55.631 56.400 -0.058 0.000 0.766 12 E CB 1.806 31.458 29.700 -0.080 0.000 1.142 12 E HN 0.882 nan 8.360 nan 0.000 0.408 13 N N 2.520 121.230 118.700 0.018 0.000 2.399 13 N HA 0.368 5.108 4.740 -0.000 0.000 0.295 13 N C -1.761 173.739 175.510 -0.017 0.000 1.048 13 N CA -0.435 52.629 53.050 0.023 0.000 0.886 13 N CB 1.666 40.156 38.487 0.004 0.000 1.185 13 N HN 0.159 nan 8.380 nan 0.000 0.487 14 V N 4.158 124.053 119.914 -0.031 0.000 2.443 14 V HA 0.410 4.530 4.120 -0.000 0.000 0.293 14 V C -0.257 175.815 176.094 -0.037 0.000 1.021 14 V CA -0.723 61.563 62.300 -0.024 0.000 0.848 14 V CB 1.185 33.002 31.823 -0.012 0.000 0.998 14 V HN 0.555 nan 8.190 nan 0.000 0.424 15 L N 3.179 124.394 121.223 -0.013 0.000 2.344 15 L HA 0.509 4.849 4.340 -0.000 0.000 0.272 15 L C 1.324 178.224 176.870 0.051 0.000 1.035 15 L CA -0.499 54.356 54.840 0.025 0.000 0.807 15 L CB 2.110 44.208 42.059 0.066 0.000 1.237 15 L HN 0.642 nan 8.230 nan 0.000 0.442 16 E N 0.725 120.971 120.200 0.077 0.000 2.072 16 E HA -0.116 4.234 4.350 -0.000 0.000 0.191 16 E C 0.606 177.241 176.600 0.059 0.000 0.985 16 E CA 0.967 57.404 56.400 0.061 0.000 0.801 16 E CB 0.166 29.903 29.700 0.062 0.000 0.750 16 E HN 0.324 nan 8.360 nan 0.000 0.452 17 R N 0.151 120.701 120.500 0.082 0.000 2.265 17 R HA 0.333 4.673 4.340 -0.000 0.000 0.319 17 R C 0.763 177.100 176.300 0.060 0.000 1.006 17 R CA 0.091 56.232 56.100 0.069 0.000 0.880 17 R CB 1.007 31.357 30.300 0.083 0.000 1.077 17 R HN 0.053 nan 8.270 nan 0.000 0.454 18 A N 3.736 126.581 122.820 0.042 0.000 1.884 18 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 18 A C 1.753 179.358 177.584 0.034 0.000 1.197 18 A CA 1.996 54.053 52.037 0.033 0.000 0.637 18 A CB -1.007 18.007 19.000 0.024 0.000 0.827 18 A HN 0.889 nan 8.150 nan 0.000 0.450 19 G N -1.159 107.663 108.800 0.037 0.000 2.920 19 G HA2 0.102 4.062 3.960 -0.000 0.000 0.208 19 G HA3 0.102 4.062 3.960 -0.000 0.000 0.208 19 G C 0.207 175.133 174.900 0.044 0.000 1.159 19 G CA 0.508 45.628 45.100 0.034 0.000 0.784 19 G HN 0.439 nan 8.290 nan 0.000 0.535 20 D N 1.193 121.631 120.400 0.063 0.000 2.434 20 D HA 0.114 4.754 4.640 -0.000 0.000 0.252 20 D C 1.179 177.514 176.300 0.058 0.000 1.185 20 D CA 0.227 54.278 54.000 0.085 0.000 0.886 20 D CB 0.914 41.797 40.800 0.139 0.000 1.148 20 D HN 0.161 nan 8.370 nan 0.000 0.483 21 S N 1.252 116.974 115.700 0.037 0.000 2.651 21 S HA 0.106 4.576 4.470 -0.000 0.000 0.246 21 S C 0.333 174.921 174.600 -0.020 0.000 1.039 21 S CA -0.673 57.535 58.200 0.014 0.000 1.013 21 S CB -0.022 63.181 63.200 0.004 0.000 0.861 21 S HN 0.277 nan 8.310 nan 0.000 0.485 22 T N 5.615 120.139 114.554 -0.050 0.000 2.902 22 T HA 0.264 4.614 4.350 -0.000 0.000 0.301 22 T C -2.651 171.939 174.700 -0.184 0.000 1.012 22 T CA -0.262 61.716 62.100 -0.205 0.000 1.151 22 T CB 0.453 69.023 68.868 -0.497 0.000 0.946 22 T HN 0.319 nan 8.240 nan 0.000 0.542 23 P HA 0.534 nan 4.420 nan 0.000 0.288 23 P C -0.959 176.065 177.300 -0.460 0.000 1.267 23 P CA -0.509 62.466 63.100 -0.209 0.000 0.815 23 P CB 0.530 32.126 31.700 -0.173 0.000 0.989 24 F N -0.219 119.661 119.950 -0.118 0.000 2.576 24 F HA 0.462 4.989 4.527 -0.000 0.000 0.313 24 F C 0.408 176.141 175.800 -0.111 0.000 1.078 24 F CA -0.489 57.443 58.000 -0.113 0.000 0.921 24 F CB 2.001 40.934 39.000 -0.113 0.000 1.232 24 F HN 0.083 nan 8.300 nan 0.000 0.459 25 S N 1.176 116.907 115.700 0.051 0.000 2.537 25 S HA 0.823 5.293 4.470 -0.000 0.000 0.301 25 S C -0.989 173.565 174.600 -0.077 0.000 1.092 25 S CA -0.732 57.454 58.200 -0.023 0.000 1.048 25 S CB 2.037 65.216 63.200 -0.035 0.000 1.053 25 S HN 0.316 nan 8.310 nan 0.000 0.501 26 V N 1.566 121.421 119.914 -0.098 0.000 2.709 26 V HA 0.818 4.937 4.120 -0.000 0.000 0.308 26 V C -0.245 175.845 176.094 -0.007 0.000 1.062 26 V CA -0.758 61.457 62.300 -0.142 0.000 0.901 26 V CB 1.757 33.525 31.823 -0.090 0.000 1.003 26 V HN 0.997 nan 8.190 nan 0.000 0.425 27 A N 3.943 126.630 122.820 -0.221 0.000 2.340 27 A HA 0.928 5.248 4.320 -0.000 0.000 0.331 27 A C -1.206 176.224 177.584 -0.257 0.000 1.140 27 A CA -0.558 51.329 52.037 -0.249 0.000 0.801 27 A CB 1.447 20.081 19.000 -0.611 0.000 1.234 27 A HN 0.898 nan 8.150 nan 0.000 0.469 28 L N 1.262 122.274 121.223 -0.352 0.000 2.305 28 L HA 0.666 5.006 4.340 -0.000 0.000 0.284 28 L C -0.222 176.557 176.870 -0.153 0.000 1.013 28 L CA -0.011 54.514 54.840 -0.526 0.000 0.819 28 L CB 1.390 42.666 42.059 -1.305 0.000 1.227 28 L HN 0.802 nan 8.230 nan 0.000 0.417 29 E N 3.203 123.433 120.200 0.051 0.000 2.234 29 E HA 0.382 4.732 4.350 -0.000 0.000 0.266 29 E C -1.443 175.284 176.600 0.212 0.000 0.877 29 E CA -0.624 55.867 56.400 0.152 0.000 0.758 29 E CB 1.807 31.644 29.700 0.228 0.000 1.170 29 E HN 0.620 nan 8.360 nan 0.000 0.415 30 S N 5.251 121.029 115.700 0.130 0.000 2.474 30 S HA 0.135 4.605 4.470 -0.000 0.000 0.276 30 S C 1.368 175.912 174.600 -0.094 0.000 1.227 30 S CA -0.726 57.406 58.200 -0.113 0.000 1.050 30 S CB 0.261 63.397 63.200 -0.107 0.000 0.939 30 S HN 0.567 nan 8.310 nan 0.000 0.490 31 I N 4.141 124.623 120.570 -0.147 0.000 2.353 31 I HA -0.062 4.108 4.170 -0.000 0.000 0.248 31 I C 1.903 177.978 176.117 -0.070 0.000 1.119 31 I CA 1.099 62.357 61.300 -0.070 0.000 1.417 31 I CB -1.170 36.798 38.000 -0.053 0.000 1.078 31 I HN 0.654 nan 8.210 nan 0.000 0.421 32 D N 1.174 121.510 120.400 -0.108 0.000 2.144 32 D HA -0.080 4.560 4.640 -0.000 0.000 0.200 32 D C 1.970 178.255 176.300 -0.025 0.000 0.978 32 D CA 1.463 55.433 54.000 -0.050 0.000 0.833 32 D CB 0.252 41.039 40.800 -0.021 0.000 0.961 32 D HN 0.337 nan 8.370 nan 0.000 0.470 33 A N 0.185 122.984 122.820 -0.034 0.000 2.267 33 A HA 0.126 4.446 4.320 -0.000 0.000 0.213 33 A C 0.834 178.417 177.584 -0.001 0.000 1.192 33 A CA -0.072 51.960 52.037 -0.008 0.000 0.851 33 A CB 0.060 19.059 19.000 -0.002 0.000 0.881 33 A HN -0.016 nan 8.150 nan 0.000 0.494 34 M N -0.559 119.037 119.600 -0.006 0.000 2.259 34 M HA -0.151 4.329 4.480 -0.000 0.000 0.188 34 M C -0.114 176.199 176.300 0.023 0.000 0.665 34 M CA 1.134 56.440 55.300 0.010 0.000 0.464 34 M CB -1.992 30.613 32.600 0.007 0.000 1.063 34 M HN 0.639 nan 8.290 nan 0.000 0.912 35 K N -0.426 119.993 120.400 0.031 0.000 2.535 35 K HA 0.446 4.766 4.320 -0.000 0.000 0.251 35 K C -0.597 176.037 176.600 0.056 0.000 0.942 35 K CA -0.410 55.900 56.287 0.038 0.000 0.798 35 K CB 1.550 34.066 32.500 0.026 0.000 1.267 35 K HN 0.114 nan 8.250 nan 0.000 0.434 36 T N 5.156 119.746 114.554 0.060 0.000 2.853 36 T HA 0.105 4.455 4.350 -0.000 0.000 0.298 36 T C 1.413 176.132 174.700 0.032 0.000 0.978 36 T CA -0.388 61.746 62.100 0.058 0.000 1.152 36 T CB 0.339 69.244 68.868 0.061 0.000 0.914 36 T HN 0.403 nan 8.240 nan 0.000 0.539 37 I N 1.437 122.014 120.570 0.013 0.000 2.556 37 I HA 0.251 4.421 4.170 -0.000 0.000 0.251 37 I C 1.118 177.227 176.117 -0.013 0.000 1.105 37 I CA 1.005 62.301 61.300 -0.006 0.000 1.436 37 I CB -0.369 37.613 38.000 -0.030 0.000 1.139 37 I HN 0.687 nan 8.210 nan 0.000 0.438 38 E N 0.191 120.379 120.200 -0.020 0.000 2.401 38 E HA 0.333 4.683 4.350 -0.000 0.000 0.280 38 E C -1.427 175.253 176.600 0.132 0.000 1.039 38 E CA -0.434 56.004 56.400 0.064 0.000 0.814 38 E CB 2.021 31.803 29.700 0.137 0.000 1.275 38 E HN 0.097 nan 8.360 nan 0.000 0.448 39 E N 2.599 122.885 120.200 0.144 0.000 2.293 39 E HA 0.511 4.861 4.350 -0.000 0.000 0.270 39 E C -0.591 176.061 176.600 0.087 0.000 0.879 39 E CA -0.699 55.785 56.400 0.139 0.000 0.756 39 E CB 2.276 31.999 29.700 0.039 0.000 1.208 39 E HN 0.456 nan 8.360 nan 0.000 0.428 40 I N -1.924 118.653 120.570 0.012 0.000 3.002 40 I HA 0.681 4.850 4.170 -0.000 0.000 0.310 40 I C -0.672 175.385 176.117 -0.101 0.000 1.087 40 I CA -0.737 60.499 61.300 -0.107 0.000 1.017 40 I CB 2.533 40.351 38.000 -0.304 0.000 1.226 40 I HN 0.221 nan 8.210 nan 0.000 0.443 41 T N 4.199 118.699 114.554 -0.091 0.000 2.861 41 T HA 0.640 4.990 4.350 -0.000 0.000 0.287 41 T C -0.457 174.208 174.700 -0.059 0.000 1.003 41 T CA -0.306 61.756 62.100 -0.062 0.000 0.977 41 T CB 1.626 70.461 68.868 -0.054 0.000 0.996 41 T HN 0.405 nan 8.240 nan 0.000 0.448 42 I N 2.272 122.829 120.570 -0.022 0.000 2.436 42 I HA 0.539 4.709 4.170 -0.000 0.000 0.289 42 I C 0.219 176.353 176.117 0.028 0.000 1.010 42 I CA -1.150 60.145 61.300 -0.008 0.000 1.098 42 I CB 1.631 39.630 38.000 -0.002 0.000 1.266 42 I HN 0.687 nan 8.210 nan 0.000 0.434 43 A N 5.436 128.258 122.820 0.004 0.000 2.343 43 A HA 0.668 4.988 4.320 -0.000 0.000 0.305 43 A C 0.806 178.408 177.584 0.030 0.000 1.308 43 A CA 0.571 52.612 52.037 0.007 0.000 0.949 43 A CB -0.458 18.533 19.000 -0.016 0.000 1.148 43 A HN 1.133 nan 8.150 nan 0.000 0.545 44 G N 2.192 111.037 108.800 0.076 0.000 2.528 44 G HA2 -0.161 3.798 3.960 -0.000 0.000 0.262 44 G HA3 -0.161 3.798 3.960 -0.000 0.000 0.262 44 G C 0.319 175.247 174.900 0.046 0.000 1.200 44 G CA -0.013 45.130 45.100 0.072 0.000 0.951 44 G HN 1.388 nan 8.290 nan 0.000 0.566 45 S N 0.987 116.702 115.700 0.025 0.000 2.545 45 S HA 0.677 5.147 4.470 -0.000 0.000 0.275 45 S C 0.687 175.288 174.600 0.001 0.000 1.299 45 S CA 0.880 59.084 58.200 0.007 0.000 1.048 45 S CB 0.945 64.150 63.200 0.008 0.000 0.938 45 S HN 2.198 nan 8.310 nan 0.000 0.496 46 G N 2.243 111.038 108.800 -0.008 0.000 2.313 46 G HA2 0.379 4.339 3.960 -0.000 0.000 0.296 46 G HA3 0.379 4.339 3.960 -0.000 0.000 0.296 46 G C -2.242 172.641 174.900 -0.029 0.000 1.356 46 G CA -0.951 44.139 45.100 -0.017 0.000 0.833 46 G HN 0.532 nan 8.290 nan 0.000 0.552 47 K N -0.605 119.771 120.400 -0.040 0.000 2.375 47 K HA 0.846 5.166 4.320 -0.000 0.000 0.249 47 K C -0.449 176.106 176.600 -0.075 0.000 0.942 47 K CA -0.506 55.748 56.287 -0.056 0.000 0.806 47 K CB 2.524 34.993 32.500 -0.053 0.000 1.227 47 K HN 1.145 nan 8.250 nan 0.000 0.430 48 A N 0.974 123.728 122.820 -0.110 0.000 2.606 48 A HA 0.686 5.006 4.320 -0.000 0.000 0.293 48 A C -1.271 176.190 177.584 -0.206 0.000 1.082 48 A CA -0.729 51.219 52.037 -0.148 0.000 0.685 48 A CB 1.806 20.702 19.000 -0.174 0.000 1.284 48 A HN 0.490 nan 8.150 nan 0.000 0.408 49 S N 0.120 115.704 115.700 -0.194 0.000 2.532 49 S HA 0.748 5.217 4.470 -0.000 0.000 0.301 49 S C -0.598 173.859 174.600 -0.238 0.000 1.083 49 S CA -0.297 57.798 58.200 -0.174 0.000 1.025 49 S CB 0.613 63.776 63.200 -0.062 0.000 1.056 49 S HN 0.437 nan 8.310 nan 0.000 0.494 50 F N 1.628 121.553 119.950 -0.042 0.000 2.440 50 F HA 0.222 4.749 4.527 -0.000 0.000 0.323 50 F C 1.513 177.283 175.800 -0.051 0.000 1.192 50 F CA -0.096 57.874 58.000 -0.050 0.000 1.252 50 F CB 0.308 39.270 39.000 -0.063 0.000 1.214 50 F HN 0.387 nan 8.300 nan 0.000 0.578 51 S N 1.821 117.610 115.700 0.149 0.000 2.573 51 S HA 0.166 4.636 4.470 -0.000 0.000 0.277 51 S C -2.334 172.288 174.600 0.036 0.000 1.346 51 S CA -0.961 57.273 58.200 0.057 0.000 1.034 51 S CB 0.061 63.279 63.200 0.029 0.000 0.879 51 S HN 0.240 nan 8.310 nan 0.000 0.528 52 P HA 0.142 nan 4.420 nan 0.000 0.266 52 P C -0.851 176.401 177.300 -0.081 0.000 1.195 52 P CA -0.010 63.078 63.100 -0.020 0.000 0.768 52 P CB 0.259 31.947 31.700 -0.019 0.000 0.838 53 L N 2.611 123.767 121.223 -0.112 0.000 2.305 53 L HA 0.404 4.744 4.340 -0.000 0.000 0.281 53 L C 1.006 177.643 176.870 -0.389 0.000 1.085 53 L CA -0.226 54.448 54.840 -0.276 0.000 0.813 53 L CB 0.753 42.666 42.059 -0.245 0.000 1.157 53 L HN 0.421 nan 8.230 nan 0.000 0.436 54 T N -0.675 113.515 114.554 -0.608 0.000 2.885 54 T HA 0.765 5.115 4.350 -0.000 0.000 0.285 54 T C -0.656 173.522 174.700 -0.869 0.000 1.019 54 T CA -0.616 61.189 62.100 -0.491 0.000 1.010 54 T CB 1.519 70.243 68.868 -0.240 0.000 1.022 54 T HN 0.195 nan 8.240 nan 0.000 0.466 55 F N 0.193 120.081 119.950 -0.105 0.000 2.613 55 F HA 0.575 5.102 4.527 -0.000 0.000 0.310 55 F C 1.143 176.899 175.800 -0.073 0.000 1.085 55 F CA -1.021 56.897 58.000 -0.137 0.000 0.945 55 F CB 2.651 41.541 39.000 -0.183 0.000 1.298 55 F HN 0.804 nan 8.300 nan 0.000 0.455 56 T N -3.487 111.142 114.554 0.124 0.000 3.058 56 T HA 0.240 4.590 4.350 -0.000 0.000 0.278 56 T C -0.016 174.741 174.700 0.095 0.000 0.974 56 T CA 0.122 62.275 62.100 0.087 0.000 0.893 56 T CB -0.213 68.687 68.868 0.053 0.000 1.138 56 T HN 0.668 nan 8.240 nan 0.000 0.529 57 T N 0.297 114.929 114.554 0.131 0.000 2.893 57 T HA 0.704 5.054 4.350 -0.000 0.000 0.293 57 T C -0.054 174.708 174.700 0.104 0.000 1.027 57 T CA -0.667 61.504 62.100 0.119 0.000 0.988 57 T CB 1.742 70.711 68.868 0.169 0.000 1.043 57 T HN 0.508 nan 8.240 nan 0.000 0.461 58 V N 0.176 120.071 119.914 -0.032 0.000 2.924 58 V HA 0.890 5.010 4.120 -0.000 0.000 0.305 58 V C 0.676 176.744 176.094 -0.043 0.000 1.073 58 V CA 0.592 62.810 62.300 -0.138 0.000 1.098 58 V CB 0.231 31.875 31.823 -0.298 0.000 1.000 58 V HN 1.722 nan 8.190 nan 0.000 0.484 59 G N 3.086 111.800 108.800 -0.142 0.000 2.359 59 G HA2 0.322 4.282 3.960 -0.000 0.000 0.293 59 G HA3 0.322 4.282 3.960 -0.000 0.000 0.293 59 G C -1.656 172.962 174.900 -0.469 0.000 1.300 59 G CA -0.870 44.052 45.100 -0.296 0.000 0.888 59 G HN 0.887 nan 8.290 nan 0.000 0.541 60 Q N -0.415 119.020 119.800 -0.608 0.000 2.333 60 Q HA 0.624 4.964 4.340 -0.000 0.000 0.267 60 Q C -1.696 173.891 176.000 -0.687 0.000 1.012 60 Q CA -0.568 54.972 55.803 -0.439 0.000 0.824 60 Q CB 2.426 31.045 28.738 -0.198 0.000 1.290 60 Q HN 0.499 nan 8.270 nan 0.000 0.449 61 Y N 0.298 120.612 120.300 0.024 0.000 2.361 61 Y HA 0.402 4.952 4.550 -0.000 0.000 0.337 61 Y C -0.083 175.824 175.900 0.012 0.000 0.965 61 Y CA -0.766 57.347 58.100 0.023 0.000 1.091 61 Y CB 2.240 40.809 38.460 0.181 0.000 1.182 61 Y HN 0.392 nan 8.280 nan 0.000 0.450 62 T N 3.617 118.126 114.554 -0.076 0.000 2.797 62 T HA 0.615 4.965 4.350 -0.000 0.000 0.279 62 T C -1.167 173.350 174.700 -0.305 0.000 0.991 62 T CA -0.723 61.340 62.100 -0.062 0.000 0.979 62 T CB 0.540 69.382 68.868 -0.043 0.000 0.943 62 T HN 0.412 nan 8.240 nan 0.000 0.444 63 Y N 1.023 121.384 120.300 0.101 0.000 2.638 63 Y HA 0.702 5.252 4.550 -0.000 0.000 0.339 63 Y C 0.304 176.264 175.900 0.101 0.000 1.084 63 Y CA -1.524 56.628 58.100 0.086 0.000 1.068 63 Y CB 1.868 40.364 38.460 0.060 0.000 1.294 63 Y HN 0.593 nan 8.280 nan 0.000 0.480 64 R N -0.317 120.356 120.500 0.289 0.000 2.795 64 R HA 0.936 5.276 4.340 -0.000 0.000 0.275 64 R C -2.377 174.107 176.300 0.306 0.000 0.981 64 R CA -0.983 55.290 56.100 0.289 0.000 0.917 64 R CB 1.893 32.350 30.300 0.262 0.000 1.202 64 R HN 0.384 nan 8.270 nan 0.000 0.469 65 V N 2.487 122.631 119.914 0.382 0.000 2.638 65 V HA 0.562 4.682 4.120 -0.000 0.000 0.306 65 V C -1.370 175.089 176.094 0.609 0.000 1.052 65 V CA -0.605 61.912 62.300 0.360 0.000 0.885 65 V CB 1.280 33.310 31.823 0.344 0.000 0.999 65 V HN 0.848 nan 8.190 nan 0.000 0.424 66 Y N 1.460 121.959 120.300 0.331 0.000 2.638 66 Y HA 0.732 5.282 4.550 -0.000 0.000 0.335 66 Y C -0.720 175.061 175.900 -0.198 0.000 1.155 66 Y CA -1.299 56.923 58.100 0.203 0.000 1.046 66 Y CB 1.726 40.283 38.460 0.162 0.000 1.303 66 Y HN 0.543 nan 8.280 nan 0.000 0.460 67 Q N 2.650 122.247 119.800 -0.339 0.000 2.257 67 Q HA 0.363 4.702 4.340 -0.000 0.000 0.255 67 Q C -0.896 175.091 176.000 -0.021 0.000 0.920 67 Q CA -1.009 54.519 55.803 -0.458 0.000 0.927 67 Q CB 1.013 29.342 28.738 -0.682 0.000 1.229 67 Q HN 0.528 nan 8.270 nan 0.000 0.433 68 K N 3.690 124.079 120.400 -0.020 0.000 2.276 68 K HA 0.267 4.587 4.320 -0.000 0.000 0.259 68 K C -2.333 174.328 176.600 0.101 0.000 1.001 68 K CA -1.670 54.669 56.287 0.087 0.000 0.927 68 K CB -0.234 32.289 32.500 0.039 0.000 0.969 68 K HN 0.554 nan 8.250 nan 0.000 0.490 69 P HA -0.047 nan 4.420 nan 0.000 0.266 69 P C -0.184 177.165 177.300 0.082 0.000 1.193 69 P CA 0.175 63.332 63.100 0.096 0.000 0.770 69 P CB 0.451 32.193 31.700 0.071 0.000 0.836 70 S N 1.814 117.582 115.700 0.114 0.000 2.531 70 S HA 0.001 4.471 4.470 -0.000 0.000 0.279 70 S C 1.110 175.685 174.600 -0.041 0.000 1.305 70 S CA -0.286 57.938 58.200 0.039 0.000 1.058 70 S CB -0.009 63.299 63.200 0.180 0.000 0.899 70 S HN 0.254 nan 8.310 nan 0.000 0.493 71 Q N 2.427 122.138 119.800 -0.149 0.000 2.389 71 Q HA 0.104 4.444 4.340 -0.000 0.000 0.204 71 Q C 0.202 176.148 176.000 -0.090 0.000 0.944 71 Q CA 0.416 56.154 55.803 -0.108 0.000 0.908 71 Q CB -0.245 28.413 28.738 -0.133 0.000 1.002 71 Q HN 0.618 nan 8.270 nan 0.000 0.493 72 N N 1.012 119.641 118.700 -0.118 0.000 2.426 72 N HA 0.093 4.833 4.740 -0.000 0.000 0.257 72 N C 0.749 176.322 175.510 0.104 0.000 1.002 72 N CA 0.287 53.328 53.050 -0.014 0.000 0.942 72 N CB 1.298 39.755 38.487 -0.049 0.000 1.112 72 N HN -0.003 nan 8.380 nan 0.000 0.499 73 K N 2.489 122.936 120.400 0.079 0.000 2.211 73 K HA -0.134 4.186 4.320 -0.000 0.000 0.204 73 K C 0.908 177.561 176.600 0.088 0.000 1.047 73 K CA 1.649 57.980 56.287 0.073 0.000 0.935 73 K CB -0.398 nan 32.500 nan 0.000 0.728 73 K HN 0.633 nan 8.250 nan 0.000 0.452 74 D N -1.388 119.084 120.400 0.119 0.000 2.363 74 D HA 0.094 4.734 4.640 -0.000 0.000 0.226 74 D C -0.428 175.766 176.300 -0.176 0.000 1.020 74 D CA 0.520 54.507 54.000 -0.022 0.000 0.892 74 D CB -0.087 40.677 40.800 -0.060 0.000 0.900 74 D HN 0.682 nan 8.370 nan 0.000 0.531 75 Y N -0.320 120.034 120.300 0.090 0.000 2.570 75 Y HA 0.317 4.867 4.550 -0.000 0.000 0.345 75 Y C 0.230 176.223 175.900 0.155 0.000 1.014 75 Y CA -1.184 57.013 58.100 0.161 0.000 1.063 75 Y CB 1.732 40.389 38.460 0.329 0.000 1.272 75 Y HN -0.392 nan 8.280 nan 0.000 0.477 76 Q N 1.929 121.914 119.800 0.309 0.000 2.333 76 Q HA 0.709 5.049 4.340 -0.000 0.000 0.268 76 Q C -1.003 175.140 176.000 0.238 0.000 1.007 76 Q CA -0.893 55.042 55.803 0.220 0.000 0.810 76 Q CB 1.521 30.336 28.738 0.129 0.000 1.264 76 Q HN 0.873 nan 8.270 nan 0.000 0.452 77 A N 3.579 126.547 122.820 0.246 0.000 2.520 77 A HA -0.004 4.316 4.320 -0.000 0.000 0.235 77 A C 0.026 177.677 177.584 0.113 0.000 1.065 77 A CA 0.005 52.154 52.037 0.187 0.000 0.764 77 A CB 0.215 19.328 19.000 0.188 0.000 1.002 77 A HN 0.864 nan 8.150 nan 0.000 0.502 78 D N 1.336 121.786 120.400 0.084 0.000 2.401 78 D HA 0.104 4.744 4.640 -0.000 0.000 0.254 78 D C 1.434 177.846 176.300 0.187 0.000 1.192 78 D CA 0.912 55.008 54.000 0.161 0.000 0.885 78 D CB 0.758 41.728 40.800 0.284 0.000 1.147 78 D HN 0.556 nan 8.370 nan 0.000 0.478 79 T N -0.106 114.543 114.554 0.159 0.000 3.107 79 T HA 0.050 4.400 4.350 -0.000 0.000 0.249 79 T C 0.841 175.641 174.700 0.165 0.000 1.096 79 T CA -0.331 61.853 62.100 0.139 0.000 1.012 79 T CB -0.245 68.672 68.868 0.082 0.000 0.977 79 T HN 0.234 nan 8.240 nan 0.000 0.527 80 T N 2.818 117.507 114.554 0.225 0.000 2.928 80 T HA 0.354 4.704 4.350 -0.000 0.000 0.305 80 T C -0.036 174.832 174.700 0.280 0.000 1.035 80 T CA -0.217 61.975 62.100 0.154 0.000 1.145 80 T CB 0.885 69.808 68.868 0.091 0.000 0.963 80 T HN 0.141 nan 8.240 nan 0.000 0.545 81 V N 4.099 124.066 119.914 0.087 0.000 2.513 81 V HA 0.507 4.627 4.120 -0.000 0.000 0.299 81 V C -0.491 175.611 176.094 0.013 0.000 1.035 81 V CA -0.828 61.593 62.300 0.203 0.000 0.889 81 V CB 1.229 33.122 31.823 0.117 0.000 0.988 81 V HN 0.745 nan 8.190 nan 0.000 0.440 82 F N 2.057 122.139 119.950 0.220 0.000 2.436 82 F HA 0.471 4.998 4.527 -0.000 0.000 0.340 82 F C 0.474 176.357 175.800 0.138 0.000 1.113 82 F CA -0.623 57.456 58.000 0.130 0.000 1.022 82 F CB 1.414 40.466 39.000 0.087 0.000 1.128 82 F HN 0.432 nan 8.300 nan 0.000 0.466 83 D N 2.588 123.130 120.400 0.237 0.000 2.256 83 D HA 0.439 5.078 4.640 -0.000 0.000 0.250 83 D C -0.672 175.753 176.300 0.210 0.000 1.093 83 D CA 0.046 54.160 54.000 0.189 0.000 0.882 83 D CB 2.193 43.058 40.800 0.108 0.000 1.185 83 D HN 0.097 nan 8.370 nan 0.000 0.437 84 V N 3.084 123.126 119.914 0.213 0.000 2.577 84 V HA 0.286 4.406 4.120 -0.000 0.000 0.303 84 V C -0.483 175.750 176.094 0.232 0.000 1.042 84 V CA -0.849 61.574 62.300 0.205 0.000 0.872 84 V CB 2.529 34.471 31.823 0.197 0.000 0.998 84 V HN 0.354 nan 8.190 nan 0.000 0.423 85 L N 6.186 127.514 121.223 0.174 0.000 2.333 85 L HA 0.721 5.061 4.340 -0.000 0.000 0.280 85 L C -1.027 175.947 176.870 0.172 0.000 1.004 85 L CA -0.362 54.576 54.840 0.163 0.000 0.820 85 L CB 1.997 44.100 42.059 0.073 0.000 1.247 85 L HN 0.475 nan 8.230 nan 0.000 0.416 86 V N 6.086 126.139 119.914 0.233 0.000 2.384 86 V HA 0.303 4.423 4.120 -0.000 0.000 0.287 86 V C -0.981 175.209 176.094 0.160 0.000 1.020 86 V CA -0.654 61.750 62.300 0.173 0.000 0.850 86 V CB 1.582 33.512 31.823 0.178 0.000 0.987 86 V HN 0.618 nan 8.190 nan 0.000 0.436 87 Y N 5.163 125.428 120.300 -0.058 0.000 2.334 87 Y HA 0.667 5.217 4.550 -0.000 0.000 0.336 87 Y C -0.451 175.373 175.900 -0.127 0.000 0.960 87 Y CA -1.254 56.784 58.100 -0.103 0.000 1.164 87 Y CB 1.770 40.185 38.460 -0.076 0.000 1.155 87 Y HN 0.388 nan 8.280 nan 0.000 0.478 88 V N 6.760 126.460 119.914 -0.356 0.000 2.370 88 V HA 0.592 4.711 4.120 -0.000 0.000 0.283 88 V C 0.085 175.791 176.094 -0.647 0.000 1.023 88 V CA -0.232 61.814 62.300 -0.423 0.000 0.857 88 V CB 1.202 32.870 31.823 -0.259 0.000 0.985 88 V HN 0.921 nan 8.190 nan 0.000 0.443 89 T N 3.447 117.621 114.554 -0.633 0.000 2.618 89 T HA 0.628 4.978 4.350 -0.000 0.000 0.286 89 T C -1.743 172.645 174.700 -0.521 0.000 1.027 89 T CA -0.343 61.383 62.100 -0.623 0.000 1.063 89 T CB 1.301 69.785 68.868 -0.641 0.000 1.440 89 T HN 0.327 nan 8.240 nan 0.000 0.505 90 Y N 1.507 121.732 120.300 -0.125 0.000 2.361 90 Y HA 0.497 5.047 4.550 0.000 0.000 0.332 90 Y C 0.806 176.674 175.900 -0.055 0.000 1.101 90 Y CA -0.779 57.280 58.100 -0.067 0.000 1.137 90 Y CB 1.051 39.487 38.460 -0.041 0.000 1.207 90 Y HN 0.550 nan 8.280 nan 0.000 0.463 91 D N 0.750 121.227 120.400 0.129 0.000 2.478 91 D HA 0.090 4.729 4.640 -0.000 0.000 0.269 91 D C 0.752 177.093 176.300 0.068 0.000 1.232 91 D CA -0.062 53.977 54.000 0.066 0.000 1.059 91 D CB 0.900 41.726 40.800 0.044 0.000 1.104 91 D HN 0.711 nan 8.370 nan 0.000 0.566 92 E N -0.541 119.684 120.200 0.042 0.000 2.204 92 E HA -0.187 4.163 4.350 -0.000 0.000 0.195 92 E C 0.672 177.285 176.600 0.022 0.000 0.990 92 E CA 0.979 57.397 56.400 0.031 0.000 0.821 92 E CB 0.046 29.759 29.700 0.023 0.000 0.750 92 E HN 0.376 nan 8.360 nan 0.000 0.477 93 D N -1.039 119.377 120.400 0.026 0.000 2.328 93 D HA 0.068 4.708 4.640 -0.000 0.000 0.221 93 D C 1.167 177.472 176.300 0.009 0.000 1.072 93 D CA 0.557 54.566 54.000 0.015 0.000 0.850 93 D CB 0.393 41.203 40.800 0.017 0.000 0.922 93 D HN 0.154 nan 8.370 nan 0.000 0.516 94 G N -0.061 108.749 108.800 0.017 0.000 2.176 94 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.253 94 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.253 94 G C 0.438 175.365 174.900 0.045 0.000 0.979 94 G CA 0.499 45.579 45.100 -0.033 0.000 0.641 94 G HN 0.822 nan 8.290 nan 0.000 0.530 95 T N -0.985 113.645 114.554 0.128 0.000 2.943 95 T HA 0.740 5.090 4.350 -0.000 0.000 0.284 95 T C 0.607 175.448 174.700 0.236 0.000 1.015 95 T CA -0.903 61.300 62.100 0.173 0.000 1.042 95 T CB 2.061 70.981 68.868 0.087 0.000 1.055 95 T HN 0.500 nan 8.240 nan 0.000 0.500 96 L N 1.686 123.017 121.223 0.181 0.000 2.461 96 L HA 0.532 4.871 4.340 -0.000 0.000 0.272 96 L C 0.146 177.003 176.870 -0.022 0.000 1.197 96 L CA -0.391 54.450 54.840 0.001 0.000 0.836 96 L CB 0.919 42.963 42.059 -0.025 0.000 1.105 96 L HN 0.544 nan 8.230 nan 0.000 0.477 97 V N 2.487 122.343 119.914 -0.097 0.000 2.888 97 V HA 0.815 4.935 4.120 -0.000 0.000 0.309 97 V C -0.935 175.089 176.094 -0.116 0.000 1.114 97 V CA -0.364 61.895 62.300 -0.068 0.000 0.940 97 V CB 2.089 33.884 31.823 -0.047 0.000 1.021 97 V HN 0.806 nan 8.190 nan 0.000 0.426 98 A N 5.963 128.746 122.820 -0.063 0.000 2.318 98 A HA 0.857 5.177 4.320 -0.000 0.000 0.317 98 A C -0.610 176.961 177.584 -0.021 0.000 1.159 98 A CA -0.672 51.322 52.037 -0.072 0.000 0.799 98 A CB 0.921 19.908 19.000 -0.023 0.000 1.194 98 A HN 0.807 nan 8.150 nan 0.000 0.479 99 K N 1.288 121.687 120.400 -0.002 0.000 2.259 99 K HA 0.688 5.008 4.320 -0.000 0.000 0.252 99 K C -1.314 175.330 176.600 0.072 0.000 0.936 99 K CA -0.679 55.637 56.287 0.048 0.000 0.810 99 K CB 2.586 35.135 32.500 0.082 0.000 1.143 99 K HN 0.391 nan 8.250 nan 0.000 0.427 100 V N 4.212 124.163 119.914 0.062 0.000 2.588 100 V HA 0.522 4.642 4.120 -0.000 0.000 0.304 100 V C -0.371 175.759 176.094 0.060 0.000 1.042 100 V CA -0.897 61.444 62.300 0.067 0.000 0.877 100 V CB 1.524 33.379 31.823 0.054 0.000 0.996 100 V HN 0.713 nan 8.190 nan 0.000 0.425 101 I N 1.847 122.457 120.570 0.068 0.000 2.785 101 I HA 1.008 5.178 4.170 -0.000 0.000 0.302 101 I C -0.239 175.925 176.117 0.078 0.000 1.069 101 I CA -0.533 60.802 61.300 0.059 0.000 1.045 101 I CB 2.567 40.594 38.000 0.045 0.000 1.236 101 I HN 0.647 nan 8.210 nan 0.000 0.429 102 S N 3.457 119.207 115.700 0.083 0.000 2.564 102 S HA 0.887 5.357 4.470 -0.000 0.000 0.274 102 S C -0.764 173.932 174.600 0.160 0.000 1.124 102 S CA -0.943 57.335 58.200 0.130 0.000 0.869 102 S CB 2.337 65.604 63.200 0.111 0.000 1.105 102 S HN 1.095 nan 8.310 nan 0.000 0.472 103 R N 0.276 120.908 120.500 0.219 0.000 2.716 103 R HA 0.538 4.878 4.340 -0.000 0.000 0.271 103 R C -1.372 174.985 176.300 0.095 0.000 1.028 103 R CA -1.163 55.046 56.100 0.182 0.000 0.883 103 R CB 0.963 31.307 30.300 0.073 0.000 1.250 103 R HN 0.634 nan 8.270 nan 0.000 0.465 104 R N 0.781 121.184 120.500 -0.160 0.000 2.570 104 R HA 0.211 4.551 4.340 -0.000 0.000 0.277 104 R C 0.096 176.260 176.300 -0.227 0.000 1.039 104 R CA 0.419 56.214 56.100 -0.510 0.000 1.065 104 R CB 0.642 30.653 30.300 -0.482 0.000 0.964 104 R HN 0.691 nan 8.270 nan 0.000 0.428 105 A N 2.127 124.824 122.820 -0.207 0.000 2.566 105 A HA 0.325 4.645 4.320 -0.000 0.000 0.245 105 A C 1.405 178.937 177.584 -0.087 0.000 1.056 105 A CA 0.886 52.867 52.037 -0.092 0.000 0.757 105 A CB -0.337 18.625 19.000 -0.063 0.000 0.979 105 A HN 0.952 nan 8.150 nan 0.000 0.508 106 G N 2.416 111.184 108.800 -0.055 0.000 2.399 106 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.216 106 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.216 106 G C 0.153 175.027 174.900 -0.042 0.000 1.096 106 G CA 0.306 45.379 45.100 -0.046 0.000 0.650 106 G HN 0.824 nan 8.290 nan 0.000 0.512 107 D N 0.984 121.352 120.400 -0.054 0.000 2.390 107 D HA 0.377 5.017 4.640 -0.000 0.000 0.236 107 D C 1.422 177.708 176.300 -0.023 0.000 1.189 107 D CA 0.088 54.065 54.000 -0.040 0.000 0.887 107 D CB 0.604 41.377 40.800 -0.046 0.000 1.198 107 D HN 0.295 nan 8.370 nan 0.000 0.444 108 E N -0.023 120.167 120.200 -0.016 0.000 2.099 108 E HA -0.030 4.320 4.350 -0.000 0.000 0.191 108 E C 0.005 176.603 176.600 -0.003 0.000 0.962 108 E CA 0.381 56.775 56.400 -0.010 0.000 0.826 108 E CB 0.288 29.983 29.700 -0.010 0.000 0.788 108 E HN 0.306 nan 8.360 nan 0.000 0.461 109 E N 1.071 121.271 120.200 0.000 0.000 2.349 109 E HA 0.175 4.525 4.350 -0.000 0.000 0.265 109 E C -0.173 176.439 176.600 0.021 0.000 1.064 109 E CA -0.306 56.099 56.400 0.008 0.000 0.886 109 E CB 1.188 30.892 29.700 0.008 0.000 1.036 109 E HN 0.108 nan 8.360 nan 0.000 0.413 110 K N 0.815 121.232 120.400 0.029 0.000 2.258 110 K HA 0.399 4.719 4.320 -0.000 0.000 0.264 110 K C 0.154 176.791 176.600 0.062 0.000 1.007 110 K CA -0.092 56.224 56.287 0.049 0.000 0.941 110 K CB 0.733 33.257 32.500 0.040 0.000 0.966 110 K HN 0.627 nan 8.250 nan 0.000 0.480 111 S N -0.339 115.421 115.700 0.101 0.000 2.570 111 S HA 0.633 5.102 4.470 -0.000 0.000 0.270 111 S C -0.948 173.700 174.600 0.079 0.000 1.149 111 S CA -1.199 57.063 58.200 0.104 0.000 0.837 111 S CB 1.445 64.734 63.200 0.148 0.000 1.124 111 S HN 0.642 nan 8.310 nan 0.000 0.465 112 A N 1.407 124.227 122.820 -0.000 0.000 2.445 112 A HA 0.559 4.879 4.320 -0.000 0.000 0.242 112 A C 0.247 177.638 177.584 -0.321 0.000 1.075 112 A CA -0.576 51.395 52.037 -0.110 0.000 0.777 112 A CB -0.487 18.454 19.000 -0.097 0.000 1.013 112 A HN 0.827 nan 8.150 nan 0.000 0.493 113 I N 2.274 122.514 120.570 -0.550 0.000 2.421 113 I HA 0.191 4.361 4.170 -0.000 0.000 0.291 113 I C -0.038 175.528 176.117 -0.918 0.000 1.089 113 I CA 0.669 61.233 61.300 -1.228 0.000 1.354 113 I CB 0.080 37.583 38.000 -0.828 0.000 1.413 113 I HN 0.534 nan 8.210 nan 0.000 0.513 114 T N 6.035 119.969 114.554 -1.032 0.000 2.952 114 T HA 0.573 4.923 4.350 -0.000 0.000 0.305 114 T C -0.707 173.656 174.700 -0.561 0.000 1.064 114 T CA -0.528 61.254 62.100 -0.530 0.000 1.008 114 T CB 1.267 70.004 68.868 -0.218 0.000 1.078 114 T HN 0.043 nan 8.240 nan 0.000 0.459 115 F N 1.681 121.626 119.950 -0.008 0.000 2.532 115 F HA 0.590 5.116 4.527 -0.000 0.000 0.321 115 F C 0.578 176.347 175.800 -0.051 0.000 1.089 115 F CA -1.063 56.949 58.000 0.021 0.000 0.926 115 F CB 1.970 40.968 39.000 -0.004 0.000 1.168 115 F HN 0.255 nan 8.300 nan 0.000 0.459 116 K N 3.255 123.741 120.400 0.142 0.000 2.753 116 K HA 0.339 4.659 4.320 -0.000 0.000 0.185 116 K C -2.813 173.780 176.600 -0.011 0.000 1.071 116 K CA -1.707 54.597 56.287 0.029 0.000 0.999 116 K CB 1.155 33.679 32.500 0.041 0.000 1.244 116 K HN 0.186 nan 8.250 nan 0.000 0.594 117 P HA 0.035 nan 4.420 nan 0.000 0.269 117 P C -0.803 176.517 177.300 0.033 0.000 1.215 117 P CA -0.211 62.802 63.100 -0.146 0.000 0.780 117 P CB 0.705 32.002 31.700 -0.672 0.000 0.898 118 K N 1.890 122.364 120.400 0.124 0.000 2.270 118 K HA 0.374 4.694 4.320 -0.000 0.000 0.255 118 K C -0.003 176.664 176.600 0.111 0.000 0.936 118 K CA -0.876 55.478 56.287 0.112 0.000 0.809 118 K CB 1.541 34.079 32.500 0.063 0.000 1.131 118 K HN 0.270 nan 8.250 nan 0.000 0.427 119 R N 2.596 123.092 120.500 -0.006 0.000 2.449 119 R HA 0.133 4.473 4.340 -0.000 0.000 0.296 119 R C -0.196 176.007 176.300 -0.161 0.000 1.047 119 R CA -0.065 55.865 56.100 -0.283 0.000 1.018 119 R CB 0.063 30.209 30.300 -0.257 0.000 0.962 119 R HN 0.521 nan 8.270 nan 0.000 0.428 120 L N 4.899 126.010 121.223 -0.187 0.000 2.361 120 L HA 0.131 4.471 4.340 -0.000 0.000 0.278 120 L C 0.594 177.410 176.870 -0.089 0.000 1.113 120 L CA -0.431 54.355 54.840 -0.091 0.000 0.849 120 L CB 0.806 42.829 42.059 -0.060 0.000 1.155 120 L HN 0.287 nan 8.230 nan 0.000 0.452 124 I N 3.588 124.151 120.570 -0.010 0.000 2.474 124 I HA 0.297 4.467 4.170 -0.000 0.000 0.287 124 I C -1.585 174.526 176.117 -0.009 0.000 1.048 124 I CA -1.413 59.881 61.300 -0.009 0.000 1.383 124 I CB 0.272 38.268 38.000 -0.007 0.000 1.412 124 I HN 0.181 nan 8.210 nan 0.000 0.531 125 P HA 0.188 nan 4.420 nan 0.000 0.268 125 P C -2.405 174.890 177.300 -0.010 0.000 1.205 125 P CA -0.789 62.306 63.100 -0.009 0.000 0.771 125 P CB -0.354 31.341 31.700 -0.009 0.000 0.858 126 P HA 0.174 nan 4.420 nan 0.000 0.274 126 P C -0.179 177.113 177.300 -0.014 0.000 1.246 126 P CA -0.357 62.735 63.100 -0.013 0.000 0.795 126 P CB 0.708 32.399 31.700 -0.016 0.000 1.006 127 R N 0.736 121.227 120.500 -0.015 0.000 2.774 127 R HA 0.174 4.514 4.340 -0.000 0.000 0.269 127 R C 0.678 176.964 176.300 -0.023 0.000 1.068 127 R CA -0.059 56.031 56.100 -0.017 0.000 1.180 127 R CB -0.233 30.057 30.300 -0.017 0.000 1.077 127 R HN 0.568 nan 8.270 nan 0.000 0.513 128 Q N 1.316 121.102 119.800 -0.024 0.000 2.260 128 Q HA 0.333 4.673 4.340 -0.000 0.000 0.242 128 Q C -1.855 174.117 176.000 -0.048 0.000 0.932 128 Q CA -1.707 54.077 55.803 -0.032 0.000 0.891 128 Q CB 0.208 28.930 28.738 -0.025 0.000 1.222 128 Q HN 0.330 nan 8.270 nan 0.000 0.453 129 P HA 0.219 nan 4.420 nan 0.000 0.271 129 P C -1.154 176.070 177.300 -0.127 0.000 1.216 129 P CA 0.007 63.042 63.100 -0.109 0.000 0.776 129 P CB 0.655 32.276 31.700 -0.132 0.000 0.881 130 D N 0.573 120.877 120.400 -0.160 0.000 2.706 130 D HA 0.278 4.917 4.640 -0.000 0.000 0.227 130 D C -0.945 175.262 176.300 -0.154 0.000 1.233 130 D CA -0.474 53.437 54.000 -0.147 0.000 0.768 130 D CB 0.951 41.731 40.800 -0.034 0.000 1.490 130 D HN -0.015 nan 8.370 nan 0.000 0.458 131 F N 1.420 121.370 119.950 0.000 0.000 2.485 131 F HA 0.356 4.882 4.527 -0.000 0.000 0.327 131 F C -0.936 174.864 175.800 0.000 0.000 1.203 131 F CA -0.340 57.660 58.000 0.000 0.000 1.295 131 F CB -0.251 38.749 39.000 0.000 0.000 1.191 131 F HN 0.162 nan 8.300 nan 0.000 0.588 132 P HA 0.000 nan 4.420 nan 0.000 0.216 132 P CA 0.000 63.252 63.100 0.253 0.000 0.800 132 P CB 0.000 31.779 31.700 0.132 0.000 0.726