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 2ofr_1_X DATA FIRST_RESID 1 DATA SEQUENCE AcTKNAIAQT GFNKDKYFNG DVWYVTDYLD LEPDDAPKRY cAALAAGTAS DATA SEQUENCE GKLKEALYHY DPKTQDTFYD VSELQVESLG KYTANFKKVD KNGNVKVAVT DATA SEQUENCE AGNYYTFTVM YADDSSALIH TcLHKGNKAA GDLYAVLNRN KDAAAGDKVK DATA SEQUENCE SAVSAATLEF SKFISTKENN cAYDNDSLKS LLTK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.571 177.584 -0.021 0.000 1.274 1 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 1 A CB 0.000 19.007 19.000 0.011 0.000 0.831 2 c N 1.243 119.831 118.600 -0.020 0.000 2.605 2 c HA 0.621 5.191 4.570 0.001 0.000 0.404 2 c C 1.916 176.029 174.090 0.038 0.000 1.284 2 c CA 0.678 57.011 56.329 0.007 0.000 2.199 2 c CB 0.491 43.014 42.510 0.021 0.000 2.647 2 c HN 1.120 nan 8.230 nan 0.000 0.604 3 T N -2.035 112.546 114.554 0.044 0.000 3.016 3 T HA 0.172 4.522 4.350 0.001 0.000 0.271 3 T C 0.067 174.779 174.700 0.021 0.000 0.968 3 T CA -0.079 62.042 62.100 0.035 0.000 0.891 3 T CB 0.114 69.002 68.868 0.033 0.000 1.149 3 T HN 0.554 nan 8.240 nan 0.000 0.524 4 K N 3.002 123.402 120.400 -0.000 0.000 2.235 4 K HA 0.420 4.741 4.320 0.001 0.000 0.266 4 K C -0.992 175.501 176.600 -0.178 0.000 0.980 4 K CA -0.568 55.665 56.287 -0.090 0.000 0.849 4 K CB 1.541 33.949 32.500 -0.152 0.000 1.098 4 K HN 0.083 nan 8.250 nan 0.000 0.445 5 N N 2.213 120.842 118.700 -0.117 0.000 2.602 5 N HA 0.114 4.855 4.740 0.001 0.000 0.238 5 N C -0.910 174.507 175.510 -0.155 0.000 1.084 5 N CA -0.213 52.765 53.050 -0.119 0.000 0.952 5 N CB 0.348 38.802 38.487 -0.055 0.000 1.244 5 N HN 0.591 nan 8.380 nan 0.000 0.512 6 A N 3.896 126.548 122.820 -0.281 0.000 2.477 6 A HA 0.314 4.634 4.320 0.001 0.000 0.246 6 A C 0.228 177.744 177.584 -0.113 0.000 1.078 6 A CA -0.272 51.637 52.037 -0.213 0.000 0.770 6 A CB 0.134 18.941 19.000 -0.321 0.000 1.011 6 A HN 0.587 nan 8.150 nan 0.000 0.494 7 I N 2.070 122.601 120.570 -0.064 0.000 2.342 7 I HA 0.353 4.523 4.170 0.001 0.000 0.291 7 I C 1.020 177.099 176.117 -0.064 0.000 1.010 7 I CA -0.238 61.030 61.300 -0.053 0.000 1.308 7 I CB 0.491 38.474 38.000 -0.027 0.000 1.400 7 I HN 0.735 nan 8.210 nan 0.000 0.488 8 A N 6.280 129.045 122.820 -0.091 0.000 2.386 8 A HA 0.145 4.465 4.320 0.001 0.000 0.248 8 A C 0.486 178.031 177.584 -0.065 0.000 1.082 8 A CA -0.315 51.639 52.037 -0.137 0.000 0.789 8 A CB 0.182 19.074 19.000 -0.180 0.000 1.025 8 A HN 0.785 nan 8.150 nan 0.000 0.490 9 Q N 0.715 120.473 119.800 -0.070 0.000 2.286 9 Q HA 0.063 4.403 4.340 0.001 0.000 0.290 9 Q C -0.370 175.684 176.000 0.091 0.000 1.049 9 Q CA 0.387 56.217 55.803 0.045 0.000 0.923 9 Q CB 0.219 29.013 28.738 0.094 0.000 1.183 9 Q HN 0.714 nan 8.270 nan 0.000 0.383 10 T N 3.370 117.976 114.554 0.086 0.000 2.867 10 T HA 0.243 4.594 4.350 0.001 0.000 0.297 10 T C 0.861 175.631 174.700 0.116 0.000 0.989 10 T CA 0.707 62.859 62.100 0.086 0.000 1.159 10 T CB 0.405 69.312 68.868 0.064 0.000 0.928 10 T HN 0.939 nan 8.240 nan 0.000 0.538 11 G N 2.920 111.791 108.800 0.119 0.000 2.160 11 G HA2 -0.262 3.699 3.960 0.001 0.000 0.251 11 G HA3 -0.262 3.699 3.960 0.001 0.000 0.251 11 G C 0.069 175.062 174.900 0.154 0.000 1.008 11 G CA -0.249 44.919 45.100 0.114 0.000 0.724 11 G HN 0.783 nan 8.290 nan 0.000 0.514 12 F N 1.317 121.292 119.950 0.043 0.000 2.623 12 F HA 0.322 4.850 4.527 0.001 0.000 0.383 12 F C 0.513 176.366 175.800 0.089 0.000 1.077 12 F CA -0.599 57.431 58.000 0.051 0.000 1.268 12 F CB 0.580 39.609 39.000 0.050 0.000 1.053 12 F HN 0.133 nan 8.300 nan 0.000 0.571 13 N N 6.374 124.726 118.700 -0.579 0.000 2.678 13 N HA 0.057 4.798 4.740 0.001 0.000 0.231 13 N C 0.850 175.901 175.510 -0.765 0.000 1.038 13 N CA -0.138 52.637 53.050 -0.458 0.000 0.932 13 N CB 0.675 39.052 38.487 -0.183 0.000 1.176 13 N HN 0.890 nan 8.380 nan 0.000 0.511 14 K N 2.579 122.615 120.400 -0.606 0.000 2.026 14 K HA -0.119 4.202 4.320 0.001 0.000 0.208 14 K C 0.224 176.904 176.600 0.134 0.000 1.048 14 K CA 1.378 57.534 56.287 -0.219 0.000 0.929 14 K CB 0.260 32.851 32.500 0.152 0.000 0.713 14 K HN 0.352 nan 8.250 nan 0.000 0.439 15 D N 0.750 121.186 120.400 0.059 0.000 2.178 15 D HA -0.118 4.522 4.640 0.001 0.000 0.201 15 D C 1.734 178.094 176.300 0.099 0.000 0.980 15 D CA 1.095 55.158 54.000 0.105 0.000 0.842 15 D CB 0.060 40.890 40.800 0.049 0.000 0.948 15 D HN 0.260 nan 8.370 nan 0.000 0.472 16 K N -0.550 119.876 120.400 0.043 0.000 2.057 16 K HA -0.145 4.175 4.320 0.001 0.000 0.206 16 K C 2.136 178.803 176.600 0.111 0.000 1.050 16 K CA 0.660 56.976 56.287 0.048 0.000 0.935 16 K CB -0.196 32.321 32.500 0.028 0.000 0.715 16 K HN 0.202 nan 8.250 nan 0.000 0.439 17 Y N 0.309 120.639 120.300 0.050 0.000 2.163 17 Y HA -0.122 4.429 4.550 0.001 0.000 0.288 17 Y C 0.676 176.605 175.900 0.048 0.000 1.136 17 Y CA 1.284 59.473 58.100 0.148 0.000 1.147 17 Y CB 0.123 38.658 38.460 0.124 0.000 0.987 17 Y HN -0.140 nan 8.280 nan 0.000 0.509 18 F N 2.090 122.220 119.950 0.301 0.000 2.752 18 F HA 0.157 4.684 4.527 0.000 0.000 0.332 18 F C 0.800 176.631 175.800 0.052 0.000 1.188 18 F CA -0.440 57.664 58.000 0.173 0.000 1.296 18 F CB -0.543 38.567 39.000 0.183 0.000 1.526 18 F HN 0.237 nan 8.300 nan 0.000 0.576 19 N N -0.149 118.603 118.700 0.086 0.000 2.236 19 N HA 0.162 4.902 4.740 0.001 0.000 0.196 19 N C 1.483 176.982 175.510 -0.018 0.000 1.114 19 N CA 0.637 53.699 53.050 0.019 0.000 0.859 19 N CB 0.453 38.915 38.487 -0.041 0.000 0.982 19 N HN 0.444 nan 8.380 nan 0.000 0.493 20 G N -0.332 108.461 108.800 -0.011 0.000 2.175 20 G HA2 -0.275 3.686 3.960 0.001 0.000 0.244 20 G HA3 -0.275 3.686 3.960 0.001 0.000 0.244 20 G C -0.332 174.509 174.900 -0.099 0.000 0.982 20 G CA 0.301 45.383 45.100 -0.030 0.000 0.641 20 G HN 0.612 nan 8.290 nan 0.000 0.527 21 D N -0.425 119.861 120.400 -0.190 0.000 2.466 21 D HA 0.603 5.244 4.640 0.001 0.000 0.262 21 D C 0.654 176.735 176.300 -0.365 0.000 1.177 21 D CA -0.338 53.495 54.000 -0.279 0.000 1.035 21 D CB 1.499 42.086 40.800 -0.355 0.000 1.105 21 D HN 0.196 nan 8.370 nan 0.000 0.551 22 V N 1.191 120.848 119.914 -0.429 0.000 2.539 22 V HA 0.354 4.475 4.120 0.001 0.000 0.292 22 V C -0.598 175.077 176.094 -0.698 0.000 1.045 22 V CA -0.453 61.553 62.300 -0.491 0.000 0.945 22 V CB 1.171 32.686 31.823 -0.512 0.000 0.993 22 V HN 0.463 nan 8.190 nan 0.000 0.464 23 W N 3.046 124.040 121.300 -0.510 0.000 2.587 23 W HA 0.633 5.294 4.660 0.002 0.000 0.324 23 W C -0.936 175.261 176.519 -0.536 0.000 1.040 23 W CA -0.532 56.563 57.345 -0.417 0.000 1.222 23 W CB 1.367 30.695 29.460 -0.219 0.000 1.381 23 W HN 0.444 nan 8.180 nan 0.000 0.483 24 Y N 1.735 122.113 120.300 0.131 0.000 2.342 24 Y HA 0.450 5.001 4.550 0.001 0.000 0.334 24 Y C 0.336 176.292 175.900 0.094 0.000 1.067 24 Y CA -1.280 56.798 58.100 -0.037 0.000 1.128 24 Y CB 0.804 39.175 38.460 -0.148 0.000 1.200 24 Y HN -0.026 nan 8.280 nan 0.000 0.464 25 V N 3.069 123.113 119.914 0.216 0.000 2.439 25 V HA 0.033 4.153 4.120 0.001 0.000 0.271 25 V C 0.881 177.144 176.094 0.280 0.000 1.040 25 V CA 0.562 63.001 62.300 0.232 0.000 1.002 25 V CB 0.577 32.507 31.823 0.179 0.000 1.000 25 V HN 1.086 nan 8.190 nan 0.000 0.477 26 T N 0.376 115.099 114.554 0.281 0.000 3.040 26 T HA 0.201 4.551 4.350 0.001 0.000 0.252 26 T C 0.179 175.051 174.700 0.286 0.000 1.064 26 T CA 0.130 62.389 62.100 0.265 0.000 1.110 26 T CB 0.159 69.163 68.868 0.226 0.000 0.921 26 T HN 0.639 nan 8.240 nan 0.000 0.480 27 D N -0.000 120.603 120.400 0.338 0.000 2.736 27 D HA 0.554 5.194 4.640 0.001 0.000 0.223 27 D C -1.631 174.963 176.300 0.489 0.000 1.231 27 D CA -0.831 53.367 54.000 0.330 0.000 0.818 27 D CB 1.618 42.610 40.800 0.321 0.000 1.587 27 D HN 0.475 nan 8.370 nan 0.000 0.463 28 Y N -0.246 120.222 120.300 0.279 0.000 2.562 28 Y HA 0.787 5.338 4.550 0.000 0.000 0.345 28 Y C -2.035 173.722 175.900 -0.238 0.000 1.045 28 Y CA -1.508 56.655 58.100 0.105 0.000 1.028 28 Y CB 1.175 39.644 38.460 0.016 0.000 1.297 28 Y HN 0.358 nan 8.280 nan 0.000 0.463 29 L N 3.467 124.468 121.223 -0.370 0.000 2.406 29 L HA 0.503 4.843 4.340 0.001 0.000 0.270 29 L C -1.633 175.148 176.870 -0.149 0.000 0.982 29 L CA -0.314 54.186 54.840 -0.566 0.000 0.843 29 L CB 1.339 42.634 42.059 -1.274 0.000 1.225 29 L HN 0.831 nan 8.230 nan 0.000 0.412 30 D N 4.416 124.779 120.400 -0.062 0.000 2.392 30 D HA 0.260 4.901 4.640 0.001 0.000 0.228 30 D C 0.826 177.100 176.300 -0.043 0.000 1.074 30 D CA -0.224 53.757 54.000 -0.031 0.000 0.838 30 D CB 1.212 42.019 40.800 0.012 0.000 1.067 30 D HN 0.628 nan 8.370 nan 0.000 0.511 31 L N 2.244 123.448 121.223 -0.032 0.000 2.395 31 L HA 0.076 4.416 4.340 0.001 0.000 0.218 31 L C 1.219 178.076 176.870 -0.022 0.000 1.130 31 L CA 0.411 55.245 54.840 -0.010 0.000 0.826 31 L CB -0.157 41.920 42.059 0.030 0.000 0.941 31 L HN 0.441 nan 8.230 nan 0.000 0.451 32 E N 2.313 122.490 120.200 -0.038 0.000 2.324 32 E HA 0.081 4.431 4.350 0.001 0.000 0.271 32 E C -2.146 174.436 176.600 -0.029 0.000 1.028 32 E CA -2.031 54.347 56.400 -0.037 0.000 0.890 32 E CB 0.790 30.459 29.700 -0.053 0.000 1.004 32 E HN -0.057 nan 8.360 nan 0.000 0.431 33 P HA 0.013 nan 4.420 nan 0.000 0.267 33 P C -1.033 176.255 177.300 -0.019 0.000 1.205 33 P CA 0.021 63.110 63.100 -0.019 0.000 0.765 33 P CB 0.406 32.097 31.700 -0.015 0.000 0.828 34 D N 1.579 121.970 120.400 -0.014 0.000 2.803 34 D HA -0.186 4.455 4.640 0.001 0.000 0.233 34 D C 0.386 176.671 176.300 -0.025 0.000 1.182 34 D CA 1.075 55.068 54.000 -0.012 0.000 0.726 34 D CB -1.375 39.419 40.800 -0.010 0.000 0.987 34 D HN 0.474 nan 8.370 nan 0.000 0.412 35 D N -1.140 119.239 120.400 -0.034 0.000 2.482 35 D HA 0.312 4.952 4.640 0.001 0.000 0.251 35 D C 0.090 176.342 176.300 -0.080 0.000 1.073 35 D CA 0.864 54.827 54.000 -0.062 0.000 0.892 35 D CB 0.635 41.389 40.800 -0.076 0.000 1.202 35 D HN 0.379 nan 8.370 nan 0.000 0.496 36 A N 0.733 123.521 122.820 -0.052 0.000 2.371 36 A HA 0.686 5.007 4.320 0.001 0.000 0.311 36 A C -2.550 175.053 177.584 0.032 0.000 1.068 36 A CA -1.219 50.772 52.037 -0.078 0.000 0.744 36 A CB 1.147 20.112 19.000 -0.059 0.000 1.239 36 A HN -0.072 nan 8.150 nan 0.000 0.435 37 P HA 0.168 nan 4.420 nan 0.000 0.271 37 P C 0.251 177.676 177.300 0.209 0.000 1.238 37 P CA -0.031 63.163 63.100 0.156 0.000 0.794 37 P CB 0.556 32.406 31.700 0.249 0.000 0.959 38 K N -0.353 120.143 120.400 0.160 0.000 2.243 38 K HA 0.068 4.389 4.320 0.001 0.000 0.201 38 K C 0.716 177.434 176.600 0.197 0.000 1.051 38 K CA 1.027 57.404 56.287 0.150 0.000 0.970 38 K CB 0.141 32.683 32.500 0.071 0.000 0.755 38 K HN 0.251 nan 8.250 nan 0.000 0.465 39 R N -0.220 120.393 120.500 0.188 0.000 2.670 39 R HA 0.451 4.792 4.340 0.001 0.000 0.289 39 R C -1.409 175.021 176.300 0.217 0.000 0.965 39 R CA -0.703 55.502 56.100 0.175 0.000 0.899 39 R CB 1.571 31.908 30.300 0.062 0.000 1.173 39 R HN -0.004 nan 8.270 nan 0.000 0.456 40 Y N -0.288 120.054 120.300 0.069 0.000 2.786 40 Y HA 0.197 4.747 4.550 0.001 0.000 0.365 40 Y C -1.538 174.369 175.900 0.012 0.000 1.171 40 Y CA -0.706 57.364 58.100 -0.050 0.000 1.214 40 Y CB 1.356 39.697 38.460 -0.199 0.000 1.411 40 Y HN 0.664 nan 8.280 nan 0.000 0.485 41 c N 2.639 121.353 118.600 0.189 0.000 2.994 41 c HA 1.034 5.605 4.570 0.001 0.000 0.305 41 c C -0.860 173.359 174.090 0.214 0.000 1.251 41 c CA -0.185 56.295 56.329 0.253 0.000 1.478 41 c CB 1.225 43.882 42.510 0.246 0.000 1.922 41 c HN 0.970 nan 8.230 nan 0.000 0.472 42 A N 1.096 124.087 122.820 0.284 0.000 2.594 42 A HA 0.982 5.302 4.320 0.001 0.000 0.296 42 A C -1.269 176.411 177.584 0.160 0.000 1.056 42 A CA 0.278 52.353 52.037 0.063 0.000 0.693 42 A CB 0.928 19.777 19.000 -0.252 0.000 1.278 42 A HN 2.232 nan 8.150 nan 0.000 0.408 43 A N 0.329 123.214 122.820 0.109 0.000 2.602 43 A HA 0.954 5.274 4.320 0.001 0.000 0.290 43 A C -1.152 176.436 177.584 0.006 0.000 1.114 43 A CA 0.015 52.046 52.037 -0.010 0.000 0.683 43 A CB 1.004 19.885 19.000 -0.198 0.000 1.281 43 A HN 2.407 nan 8.150 nan 0.000 0.416 44 L N -2.533 118.670 121.223 -0.033 0.000 2.479 44 L HA 1.045 5.386 4.340 0.001 0.000 0.255 44 L C -0.389 176.472 176.870 -0.016 0.000 1.026 44 L CA -0.944 53.910 54.840 0.022 0.000 0.842 44 L CB 1.805 43.894 42.059 0.049 0.000 1.444 44 L HN 1.353 nan 8.230 nan 0.000 0.409 45 A N 0.751 123.581 122.820 0.017 0.000 2.356 45 A HA 1.004 5.325 4.320 0.001 0.000 0.323 45 A C -0.602 177.012 177.584 0.050 0.000 1.119 45 A CA -0.144 51.887 52.037 -0.011 0.000 0.790 45 A CB 1.663 20.652 19.000 -0.019 0.000 1.273 45 A HN 1.453 nan 8.150 nan 0.000 0.452 46 A N 0.499 123.345 122.820 0.043 0.000 2.408 46 A HA 0.881 5.201 4.320 0.001 0.000 0.295 46 A C -0.165 177.546 177.584 0.213 0.000 1.040 46 A CA 0.137 52.264 52.037 0.149 0.000 0.707 46 A CB 1.282 20.268 19.000 -0.025 0.000 1.235 46 A HN 2.415 nan 8.150 nan 0.000 0.418 47 G N -0.066 108.935 108.800 0.334 0.000 2.523 47 G HA2 0.565 4.525 3.960 0.001 0.000 0.291 47 G HA3 0.565 4.525 3.960 0.001 0.000 0.291 47 G C -1.001 173.990 174.900 0.151 0.000 1.450 47 G CA -0.359 44.882 45.100 0.236 0.000 0.790 47 G HN 0.714 nan 8.290 nan 0.000 0.496 48 T N 0.630 115.236 114.554 0.087 0.000 2.799 48 T HA 0.651 5.002 4.350 0.001 0.000 0.286 48 T C 0.150 174.863 174.700 0.022 0.000 0.973 48 T CA 0.369 62.482 62.100 0.021 0.000 1.035 48 T CB 1.358 70.230 68.868 0.006 0.000 0.932 48 T HN 1.249 nan 8.240 nan 0.000 0.469 49 A N 2.387 125.214 122.820 0.012 0.000 2.332 49 A HA 0.624 4.944 4.320 0.001 0.000 0.300 49 A C 0.628 178.215 177.584 0.005 0.000 1.153 49 A CA -0.757 51.287 52.037 0.012 0.000 0.764 49 A CB 0.503 19.513 19.000 0.017 0.000 1.174 49 A HN 0.838 nan 8.150 nan 0.000 0.467 50 S N 1.385 117.087 115.700 0.004 0.000 3.559 50 S HA -0.131 4.340 4.470 0.001 0.000 0.369 50 S C 1.462 176.062 174.600 -0.002 0.000 0.987 50 S CA 1.832 60.033 58.200 0.001 0.000 1.187 50 S CB -1.463 61.738 63.200 0.002 0.000 0.914 50 S HN 2.769 nan 8.310 nan 0.000 0.480 51 G N -0.514 108.284 108.800 -0.003 0.000 2.184 51 G HA2 -0.319 3.641 3.960 0.001 0.000 0.264 51 G HA3 -0.319 3.641 3.960 0.001 0.000 0.264 51 G C -0.159 174.731 174.900 -0.017 0.000 0.975 51 G CA 0.715 45.810 45.100 -0.008 0.000 0.642 51 G HN 0.562 nan 8.290 nan 0.000 0.536 52 K N -0.076 120.313 120.400 -0.018 0.000 2.206 52 K HA 0.624 4.944 4.320 0.001 0.000 0.264 52 K C -0.262 176.308 176.600 -0.049 0.000 0.967 52 K CA -1.206 55.064 56.287 -0.028 0.000 0.844 52 K CB 2.256 34.748 32.500 -0.014 0.000 1.099 52 K HN 0.176 nan 8.250 nan 0.000 0.441 53 L N 3.445 124.611 121.223 -0.094 0.000 2.361 53 L HA 0.195 4.535 4.340 0.001 0.000 0.278 53 L C -0.445 176.354 176.870 -0.118 0.000 1.113 53 L CA 0.687 55.413 54.840 -0.189 0.000 0.849 53 L CB 0.178 42.039 42.059 -0.331 0.000 1.155 53 L HN 0.328 nan 8.230 nan 0.000 0.452 54 K N 4.689 125.065 120.400 -0.040 0.000 2.435 54 K HA 0.580 4.900 4.320 0.001 0.000 0.251 54 K C -1.175 175.499 176.600 0.122 0.000 0.954 54 K CA -0.684 55.627 56.287 0.041 0.000 0.820 54 K CB 2.276 34.809 32.500 0.054 0.000 1.292 54 K HN 0.553 nan 8.250 nan 0.000 0.436 55 E N 0.449 120.721 120.200 0.119 0.000 2.314 55 E HA 0.576 4.927 4.350 0.001 0.000 0.272 55 E C -1.374 175.314 176.600 0.147 0.000 0.884 55 E CA -0.939 55.541 56.400 0.133 0.000 0.753 55 E CB 2.505 32.260 29.700 0.091 0.000 1.213 55 E HN 0.625 nan 8.360 nan 0.000 0.432 56 A N 3.689 126.590 122.820 0.135 0.000 2.331 56 A HA 0.697 5.018 4.320 0.001 0.000 0.320 56 A C -0.856 176.832 177.584 0.174 0.000 1.138 56 A CA -0.549 51.589 52.037 0.169 0.000 0.790 56 A CB 0.497 19.588 19.000 0.150 0.000 1.206 56 A HN 0.507 nan 8.150 nan 0.000 0.470 57 L N 1.492 122.846 121.223 0.218 0.000 2.333 57 L HA 0.612 4.953 4.340 0.001 0.000 0.269 57 L C -0.911 176.101 176.870 0.237 0.000 1.010 57 L CA -0.877 54.067 54.840 0.173 0.000 0.818 57 L CB 1.821 43.961 42.059 0.135 0.000 1.306 57 L HN 0.779 nan 8.230 nan 0.000 0.430 58 Y N 0.731 120.989 120.300 -0.070 0.000 2.406 58 Y HA 0.535 5.086 4.550 0.001 0.000 0.340 58 Y C -1.179 174.539 175.900 -0.302 0.000 0.975 58 Y CA -0.675 57.242 58.100 -0.305 0.000 1.056 58 Y CB 1.343 39.646 38.460 -0.261 0.000 1.210 58 Y HN 0.517 nan 8.280 nan 0.000 0.448 59 H N 4.777 123.149 119.070 -1.164 0.000 2.637 59 H HA 0.502 5.058 4.556 0.001 0.000 0.363 59 H C -1.965 172.603 175.328 -1.266 0.000 1.131 59 H CA -0.755 54.653 56.048 -1.067 0.000 1.183 59 H CB 1.866 30.817 29.762 -1.352 0.000 1.637 59 H HN 0.606 nan 8.280 nan 0.000 0.531 60 Y N 1.940 121.676 120.300 -0.940 0.000 2.330 60 Y HA 0.194 4.744 4.550 0.001 0.000 0.324 60 Y C -1.588 173.816 175.900 -0.825 0.000 1.093 60 Y CA -0.951 56.680 58.100 -0.782 0.000 1.103 60 Y CB 1.406 39.501 38.460 -0.609 0.000 1.183 60 Y HN 0.645 nan 8.280 nan 0.000 0.433 61 D N 8.693 128.359 120.400 -1.223 0.000 2.347 61 D HA 0.252 4.893 4.640 0.001 0.000 0.235 61 D C -1.980 173.636 176.300 -1.141 0.000 1.149 61 D CA -2.159 51.171 54.000 -1.116 0.000 0.850 61 D CB 2.152 42.528 40.800 -0.706 0.000 1.061 61 D HN 0.381 nan 8.370 nan 0.000 0.487 62 P HA -0.045 nan 4.420 nan 0.000 0.233 62 P C 0.747 177.862 177.300 -0.308 0.000 1.167 62 P CA 0.606 63.360 63.100 -0.577 0.000 0.770 62 P CB 0.709 32.336 31.700 -0.121 0.000 0.837 63 K N -0.318 119.917 120.400 -0.274 0.000 2.168 63 K HA 0.024 4.344 4.320 0.001 0.000 0.201 63 K C 2.132 178.640 176.600 -0.154 0.000 1.049 63 K CA 1.721 57.916 56.287 -0.154 0.000 0.974 63 K CB -0.339 32.101 32.500 -0.101 0.000 0.792 63 K HN 0.186 nan 8.250 nan 0.000 0.463 64 T N -1.591 112.840 114.554 -0.206 0.000 3.054 64 T HA -0.001 4.350 4.350 0.001 0.000 0.259 64 T C 0.772 175.379 174.700 -0.156 0.000 1.092 64 T CA 0.159 62.169 62.100 -0.150 0.000 1.121 64 T CB 0.064 68.858 68.868 -0.123 0.000 0.912 64 T HN 0.217 nan 8.240 nan 0.000 0.489 65 Q N 0.168 119.796 119.800 -0.288 0.000 2.374 65 Q HA -0.180 4.160 4.340 0.001 0.000 0.218 65 Q C -0.505 175.415 176.000 -0.133 0.000 0.691 65 Q CA 0.892 56.567 55.803 -0.213 0.000 1.340 65 Q CB -2.242 26.508 28.738 0.019 0.000 1.498 65 Q HN 0.690 nan 8.270 nan 0.000 0.739 66 D N 0.945 121.237 120.400 -0.180 0.000 2.487 66 D HA 0.131 4.771 4.640 0.001 0.000 0.243 66 D C -0.591 175.686 176.300 -0.038 0.000 1.154 66 D CA 1.110 55.085 54.000 -0.042 0.000 0.876 66 D CB 0.677 41.472 40.800 -0.008 0.000 1.161 66 D HN 0.047 nan 8.370 nan 0.000 0.478 67 T N 4.171 118.797 114.554 0.121 0.000 2.921 67 T HA 0.616 4.966 4.350 0.001 0.000 0.297 67 T C -0.915 173.900 174.700 0.192 0.000 1.013 67 T CA -0.674 61.463 62.100 0.062 0.000 0.990 67 T CB 0.548 69.537 68.868 0.203 0.000 1.023 67 T HN 0.337 nan 8.240 nan 0.000 0.447 68 F N 0.110 120.013 119.950 -0.078 0.000 2.665 68 F HA 0.763 5.290 4.527 0.001 0.000 0.308 68 F C -2.007 173.778 175.800 -0.025 0.000 1.112 68 F CA -1.660 56.354 58.000 0.022 0.000 0.972 68 F CB 0.847 39.844 39.000 -0.006 0.000 1.295 68 F HN 0.426 nan 8.300 nan 0.000 0.440 69 Y N 0.521 121.011 120.300 0.317 0.000 2.487 69 Y HA 0.626 5.177 4.550 0.001 0.000 0.337 69 Y C -0.396 175.673 175.900 0.282 0.000 1.076 69 Y CA -0.610 57.658 58.100 0.280 0.000 1.115 69 Y CB 1.742 40.345 38.460 0.239 0.000 1.235 69 Y HN 0.593 nan 8.280 nan 0.000 0.468 70 D N 0.755 121.407 120.400 0.419 0.000 2.756 70 D HA 0.483 5.124 4.640 0.001 0.000 0.226 70 D C -1.474 175.007 176.300 0.303 0.000 1.186 70 D CA -0.419 53.787 54.000 0.343 0.000 0.845 70 D CB 3.131 44.110 40.800 0.298 0.000 1.610 70 D HN 0.166 nan 8.370 nan 0.000 0.465 71 V N 1.174 121.253 119.914 0.275 0.000 2.581 71 V HA 0.570 4.690 4.120 0.001 0.000 0.303 71 V C -0.184 176.060 176.094 0.250 0.000 1.041 71 V CA -0.262 62.170 62.300 0.221 0.000 0.907 71 V CB 1.864 33.782 31.823 0.158 0.000 0.994 71 V HN 0.564 nan 8.190 nan 0.000 0.442 72 S N 2.392 118.222 115.700 0.216 0.000 2.564 72 S HA 0.460 4.930 4.470 0.001 0.000 0.274 72 S C -0.883 173.768 174.600 0.085 0.000 1.124 72 S CA -0.766 57.535 58.200 0.167 0.000 0.869 72 S CB 2.120 65.436 63.200 0.193 0.000 1.105 72 S HN 0.814 nan 8.310 nan 0.000 0.472 73 E N 1.796 122.023 120.200 0.046 0.000 2.115 73 E HA 0.356 4.707 4.350 0.001 0.000 0.282 73 E C -1.221 175.370 176.600 -0.014 0.000 0.987 73 E CA -0.639 55.765 56.400 0.007 0.000 0.797 73 E CB 0.399 30.101 29.700 0.002 0.000 1.086 73 E HN 0.322 nan 8.360 nan 0.000 0.397 74 L N 4.302 125.499 121.223 -0.044 0.000 2.416 74 L HA 0.092 4.433 4.340 0.001 0.000 0.272 74 L C 0.241 177.120 176.870 0.014 0.000 1.161 74 L CA 0.370 55.188 54.840 -0.037 0.000 0.845 74 L CB 0.960 42.935 42.059 -0.140 0.000 1.119 74 L HN 0.521 nan 8.230 nan 0.000 0.464 75 Q N 2.186 122.027 119.800 0.070 0.000 2.245 75 Q HA 0.464 4.805 4.340 0.001 0.000 0.256 75 Q C -0.802 175.300 176.000 0.171 0.000 0.942 75 Q CA -0.741 55.109 55.803 0.078 0.000 0.896 75 Q CB 2.121 30.870 28.738 0.018 0.000 1.272 75 Q HN 0.310 nan 8.270 nan 0.000 0.442 76 V N 3.334 123.328 119.914 0.132 0.000 2.461 76 V HA 0.064 4.184 4.120 0.001 0.000 0.275 76 V C 1.058 177.139 176.094 -0.021 0.000 1.047 76 V CA -0.105 62.245 62.300 0.083 0.000 0.955 76 V CB 0.993 32.867 31.823 0.085 0.000 0.988 76 V HN 0.687 nan 8.190 nan 0.000 0.471 77 E N 2.511 122.649 120.200 -0.105 0.000 2.162 77 E HA 0.138 4.488 4.350 0.001 0.000 0.193 77 E C 0.660 177.202 176.600 -0.096 0.000 0.953 77 E CA 0.782 57.130 56.400 -0.087 0.000 0.849 77 E CB 0.620 30.271 29.700 -0.081 0.000 0.810 77 E HN 0.824 nan 8.360 nan 0.000 0.470 78 S N -0.507 115.101 115.700 -0.154 0.000 2.615 78 S HA 0.324 4.794 4.470 0.001 0.000 0.268 78 S C -0.933 173.581 174.600 -0.144 0.000 1.146 78 S CA -1.036 57.099 58.200 -0.107 0.000 0.818 78 S CB 1.065 64.216 63.200 -0.081 0.000 1.111 78 S HN 0.038 nan 8.310 nan 0.000 0.465 79 L N 2.284 123.483 121.223 -0.039 0.000 2.534 79 L HA 0.519 4.860 4.340 0.001 0.000 0.271 79 L C 1.393 178.249 176.870 -0.022 0.000 1.178 79 L CA 2.361 57.236 54.840 0.059 0.000 0.907 79 L CB -0.498 41.648 42.059 0.145 0.000 1.164 79 L HN 1.751 nan 8.230 nan 0.000 0.482 80 G N 3.119 111.898 108.800 -0.035 0.000 2.162 80 G HA2 -0.280 3.681 3.960 0.001 0.000 0.260 80 G HA3 -0.280 3.681 3.960 0.001 0.000 0.260 80 G C 0.349 174.938 174.900 -0.519 0.000 0.976 80 G CA 0.469 45.329 45.100 -0.399 0.000 0.655 80 G HN 0.614 nan 8.290 nan 0.000 0.533 81 K N -0.337 119.592 120.400 -0.784 0.000 2.507 81 K HA 0.629 4.949 4.320 0.001 0.000 0.252 81 K C -1.210 174.933 176.600 -0.761 0.000 0.943 81 K CA -0.654 55.311 56.287 -0.537 0.000 0.808 81 K CB 1.596 33.940 32.500 -0.260 0.000 1.142 81 K HN 0.197 nan 8.250 nan 0.000 0.426 82 Y N -0.389 119.999 120.300 0.146 0.000 2.576 82 Y HA 0.401 4.952 4.550 0.002 0.000 0.346 82 Y C 0.065 176.036 175.900 0.118 0.000 1.018 82 Y CA -0.974 57.205 58.100 0.131 0.000 1.050 82 Y CB 2.441 41.011 38.460 0.184 0.000 1.280 82 Y HN 0.305 nan 8.280 nan 0.000 0.474 83 T N 1.797 116.467 114.554 0.194 0.000 2.812 83 T HA 0.730 5.081 4.350 0.001 0.000 0.282 83 T C -0.870 173.841 174.700 0.018 0.000 0.990 83 T CA -0.720 61.447 62.100 0.112 0.000 0.960 83 T CB 1.002 69.883 68.868 0.021 0.000 0.948 83 T HN 0.722 nan 8.240 nan 0.000 0.438 84 A N 3.993 126.741 122.820 -0.120 0.000 2.360 84 A HA 0.513 4.834 4.320 0.001 0.000 0.309 84 A C 0.070 177.615 177.584 -0.066 0.000 1.311 84 A CA -0.857 51.013 52.037 -0.279 0.000 0.805 84 A CB 0.281 18.693 19.000 -0.981 0.000 1.144 84 A HN 0.759 nan 8.150 nan 0.000 0.486 85 N N 2.775 121.496 118.700 0.035 0.000 2.420 85 N HA 0.343 5.084 4.740 0.001 0.000 0.262 85 N C -0.587 174.975 175.510 0.087 0.000 1.144 85 N CA 0.514 53.590 53.050 0.043 0.000 0.952 85 N CB 0.544 39.014 38.487 -0.028 0.000 1.081 85 N HN 0.625 nan 8.380 nan 0.000 0.480 86 F N 0.316 120.366 119.950 0.167 0.000 2.408 86 F HA 0.589 5.116 4.527 0.000 0.000 0.325 86 F C 0.328 176.214 175.800 0.142 0.000 1.082 86 F CA -1.158 56.959 58.000 0.196 0.000 1.032 86 F CB 1.075 40.257 39.000 0.302 0.000 1.259 86 F HN 0.082 nan 8.300 nan 0.000 0.503 87 K N 2.260 122.881 120.400 0.368 0.000 2.545 87 K HA 0.256 4.576 4.320 0.001 0.000 0.252 87 K C -1.137 175.641 176.600 0.297 0.000 0.948 87 K CA -0.784 55.644 56.287 0.237 0.000 0.827 87 K CB 1.472 34.064 32.500 0.153 0.000 1.128 87 K HN 0.829 nan 8.250 nan 0.000 0.429 88 K N 3.486 124.052 120.400 0.276 0.000 2.368 88 K HA 0.188 4.508 4.320 0.001 0.000 0.282 88 K C -0.480 176.243 176.600 0.204 0.000 1.035 88 K CA -0.435 56.003 56.287 0.253 0.000 0.973 88 K CB 0.652 33.266 32.500 0.190 0.000 0.957 88 K HN 0.437 nan 8.250 nan 0.000 0.474 89 V N 0.382 120.435 119.914 0.233 0.000 3.078 89 V HA 0.417 4.537 4.120 0.001 0.000 0.311 89 V C -0.695 175.517 176.094 0.196 0.000 1.138 89 V CA -1.179 61.226 62.300 0.176 0.000 1.007 89 V CB 1.629 33.538 31.823 0.143 0.000 1.045 89 V HN 0.937 nan 8.190 nan 0.000 0.432 90 D N 1.602 122.073 120.400 0.118 0.000 2.414 90 D HA 0.151 4.791 4.640 0.001 0.000 0.251 90 D C 1.197 177.447 176.300 -0.084 0.000 1.252 90 D CA 0.028 54.081 54.000 0.089 0.000 0.999 90 D CB 0.566 41.403 40.800 0.061 0.000 1.093 90 D HN 0.834 nan 8.370 nan 0.000 0.515 91 K N -0.371 119.875 120.400 -0.256 0.000 2.211 91 K HA -0.172 4.148 4.320 0.001 0.000 0.204 91 K C 0.494 176.890 176.600 -0.339 0.000 1.047 91 K CA 0.989 56.884 56.287 -0.653 0.000 0.935 91 K CB -0.378 31.825 32.500 -0.496 0.000 0.728 91 K HN 0.203 nan 8.250 nan 0.000 0.452 92 N N 0.511 119.112 118.700 -0.165 0.000 2.336 92 N HA 0.042 4.783 4.740 0.001 0.000 0.189 92 N C 0.715 176.192 175.510 -0.054 0.000 1.113 92 N CA 0.940 53.934 53.050 -0.094 0.000 0.858 92 N CB 0.978 39.431 38.487 -0.055 0.000 0.970 92 N HN 0.592 nan 8.380 nan 0.000 0.471 93 G N 0.660 109.433 108.800 -0.045 0.000 2.157 93 G HA2 -0.247 3.714 3.960 0.001 0.000 0.248 93 G HA3 -0.247 3.714 3.960 0.001 0.000 0.248 93 G C -0.163 174.751 174.900 0.024 0.000 0.979 93 G CA -0.448 44.654 45.100 0.002 0.000 0.650 93 G HN 0.276 nan 8.290 nan 0.000 0.529 94 N N 0.520 119.232 118.700 0.021 0.000 2.497 94 N HA 0.335 5.076 4.740 0.001 0.000 0.268 94 N C 0.559 176.100 175.510 0.052 0.000 1.171 94 N CA -0.002 53.066 53.050 0.031 0.000 0.948 94 N CB 1.800 40.302 38.487 0.025 0.000 1.069 94 N HN 0.107 nan 8.380 nan 0.000 0.460 95 V N 3.362 123.307 119.914 0.051 0.000 2.521 95 V HA 0.013 4.134 4.120 0.001 0.000 0.286 95 V C 1.480 177.611 176.094 0.063 0.000 1.034 95 V CA 0.313 62.651 62.300 0.064 0.000 1.045 95 V CB 0.690 32.545 31.823 0.053 0.000 0.974 95 V HN 0.639 nan 8.190 nan 0.000 0.480 96 K N 3.275 123.723 120.400 0.080 0.000 2.262 96 K HA 0.278 4.598 4.320 0.001 0.000 0.200 96 K C -0.290 176.348 176.600 0.063 0.000 1.058 96 K CA 0.527 56.858 56.287 0.073 0.000 0.974 96 K CB 0.744 33.299 32.500 0.092 0.000 0.910 96 K HN 0.487 nan 8.250 nan 0.000 0.484 97 V N 1.695 121.654 119.914 0.076 0.000 2.524 97 V HA 0.370 4.490 4.120 0.001 0.000 0.297 97 V C -0.527 175.601 176.094 0.058 0.000 1.035 97 V CA -1.228 61.108 62.300 0.060 0.000 0.867 97 V CB 1.292 33.155 31.823 0.066 0.000 1.004 97 V HN 0.239 nan 8.190 nan 0.000 0.426 98 A N 4.221 127.059 122.820 0.031 0.000 2.386 98 A HA 0.573 4.894 4.320 0.001 0.000 0.246 98 A C 0.384 177.960 177.584 -0.012 0.000 1.089 98 A CA -0.154 51.894 52.037 0.018 0.000 0.790 98 A CB 0.358 19.362 19.000 0.008 0.000 1.042 98 A HN 0.818 nan 8.150 nan 0.000 0.497 99 V N 1.340 121.243 119.914 -0.018 0.000 2.720 99 V HA 0.317 4.438 4.120 0.001 0.000 0.307 99 V C 1.040 177.087 176.094 -0.079 0.000 1.071 99 V CA 1.280 63.539 62.300 -0.067 0.000 1.199 99 V CB 0.324 32.125 31.823 -0.037 0.000 0.900 99 V HN 1.214 nan 8.190 nan 0.000 0.494 100 T N 1.494 115.972 114.554 -0.126 0.000 2.916 100 T HA 0.655 5.006 4.350 0.001 0.000 0.305 100 T C 0.695 175.344 174.700 -0.085 0.000 1.119 100 T CA -0.126 61.920 62.100 -0.089 0.000 1.008 100 T CB 1.970 70.792 68.868 -0.077 0.000 1.129 100 T HN 0.769 nan 8.240 nan 0.000 0.480 101 A N 2.073 124.862 122.820 -0.052 0.000 1.917 101 A HA 0.145 4.465 4.320 0.001 0.000 0.219 101 A C 2.314 179.906 177.584 0.013 0.000 1.182 101 A CA 2.154 54.165 52.037 -0.044 0.000 0.633 101 A CB -1.524 17.448 19.000 -0.046 0.000 0.819 101 A HN 1.324 nan 8.150 nan 0.000 0.448 102 G N -0.997 107.822 108.800 0.032 0.000 2.534 102 G HA2 -0.057 3.904 3.960 0.001 0.000 0.217 102 G HA3 -0.057 3.904 3.960 0.001 0.000 0.217 102 G C 0.360 175.342 174.900 0.137 0.000 1.128 102 G CA 0.268 45.430 45.100 0.104 0.000 0.784 102 G HN 0.456 nan 8.290 nan 0.000 0.542 103 N N 0.271 118.965 118.700 -0.012 0.000 2.589 103 N HA 0.466 5.206 4.740 0.001 0.000 0.232 103 N C -1.220 174.148 175.510 -0.236 0.000 1.015 103 N CA -0.509 52.373 53.050 -0.279 0.000 0.931 103 N CB 0.704 38.748 38.487 -0.739 0.000 1.150 103 N HN 0.499 nan 8.380 nan 0.000 0.512 104 Y N -0.038 120.355 120.300 0.156 0.000 2.638 104 Y HA 0.643 5.193 4.550 -0.000 0.000 0.335 104 Y C -1.603 174.660 175.900 0.604 0.000 1.155 104 Y CA -1.671 56.610 58.100 0.302 0.000 1.046 104 Y CB 0.654 39.158 38.460 0.072 0.000 1.303 104 Y HN 0.277 nan 8.280 nan 0.000 0.460 105 Y N -0.561 120.020 120.300 0.469 0.000 2.499 105 Y HA 0.807 5.357 4.550 0.000 0.000 0.347 105 Y C -0.254 175.905 175.900 0.432 0.000 0.987 105 Y CA -1.061 57.221 58.100 0.304 0.000 1.044 105 Y CB 1.382 39.960 38.460 0.196 0.000 1.245 105 Y HN 0.884 nan 8.280 nan 0.000 0.461 106 T N 0.006 114.853 114.554 0.488 0.000 2.899 106 T HA 0.618 4.969 4.350 0.001 0.000 0.284 106 T C -1.258 173.765 174.700 0.538 0.000 1.004 106 T CA -0.375 61.980 62.100 0.425 0.000 1.043 106 T CB 1.206 70.293 68.868 0.365 0.000 1.013 106 T HN 0.710 nan 8.240 nan 0.000 0.518 107 F N 0.822 120.957 119.950 0.308 0.000 2.607 107 F HA 0.494 5.021 4.527 0.001 0.000 0.322 107 F C -0.971 174.976 175.800 0.245 0.000 1.176 107 F CA -0.345 57.851 58.000 0.327 0.000 0.977 107 F CB 1.981 41.250 39.000 0.449 0.000 1.242 107 F HN 0.792 nan 8.300 nan 0.000 0.465 108 T N 5.563 119.991 114.554 -0.209 0.000 2.841 108 T HA 0.441 4.792 4.350 0.001 0.000 0.285 108 T C -1.022 173.410 174.700 -0.448 0.000 0.991 108 T CA -0.590 61.380 62.100 -0.217 0.000 0.966 108 T CB 1.696 70.500 68.868 -0.107 0.000 0.962 108 T HN 0.281 nan 8.240 nan 0.000 0.438 109 V N 5.394 125.002 119.914 -0.510 0.000 2.339 109 V HA 0.176 4.297 4.120 0.001 0.000 0.261 109 V C 1.115 176.951 176.094 -0.430 0.000 1.058 109 V CA -0.135 61.781 62.300 -0.640 0.000 0.897 109 V CB 0.339 31.506 31.823 -1.094 0.000 1.052 109 V HN 0.968 nan 8.190 nan 0.000 0.480 110 M N 4.077 123.547 119.600 -0.217 0.000 2.447 110 M HA 0.151 4.631 4.480 0.001 0.000 0.264 110 M C 0.131 176.458 176.300 0.046 0.000 1.095 110 M CA 1.202 56.467 55.300 -0.059 0.000 1.125 110 M CB 0.231 32.855 32.600 0.040 0.000 1.389 110 M HN 0.692 nan 8.290 nan 0.000 0.459 111 Y N -0.569 119.679 120.300 -0.086 0.000 2.465 111 Y HA 0.585 5.135 4.550 0.000 0.000 0.323 111 Y C -2.163 173.748 175.900 0.018 0.000 1.191 111 Y CA -1.419 56.675 58.100 -0.010 0.000 1.082 111 Y CB 0.748 39.200 38.460 -0.014 0.000 1.334 111 Y HN -0.102 nan 8.280 nan 0.000 0.449 112 A N 4.471 126.687 122.820 -1.008 0.000 2.594 112 A HA 0.770 5.090 4.320 0.001 0.000 0.295 112 A C -1.756 175.496 177.584 -0.553 0.000 1.071 112 A CA 0.024 51.637 52.037 -0.706 0.000 0.685 112 A CB 1.728 20.737 19.000 0.015 0.000 1.285 112 A HN 1.012 nan 8.150 nan 0.000 0.405 113 D N -0.773 119.513 120.400 -0.191 0.000 2.895 113 D HA 0.316 4.956 4.640 0.001 0.000 0.320 113 D C -0.546 175.864 176.300 0.183 0.000 1.249 113 D CA -0.095 53.935 54.000 0.051 0.000 0.997 113 D CB -0.156 40.714 40.800 0.117 0.000 1.430 113 D HN 0.253 nan 8.370 nan 0.000 0.558 114 D N -1.060 119.418 120.400 0.130 0.000 2.363 114 D HA 0.071 4.712 4.640 0.001 0.000 0.226 114 D C 1.117 177.456 176.300 0.066 0.000 1.020 114 D CA 1.132 55.184 54.000 0.086 0.000 0.892 114 D CB 0.202 41.019 40.800 0.028 0.000 0.900 114 D HN 0.327 nan 8.370 nan 0.000 0.531 115 S N -1.527 114.269 115.700 0.160 0.000 2.589 115 S HA 0.184 4.654 4.470 0.001 0.000 0.235 115 S C 0.596 175.419 174.600 0.371 0.000 1.051 115 S CA -0.291 58.003 58.200 0.157 0.000 0.978 115 S CB 0.364 63.633 63.200 0.116 0.000 0.929 115 S HN 0.101 nan 8.310 nan 0.000 0.523 116 S N 0.147 116.139 115.700 0.486 0.000 2.579 116 S HA 0.916 5.387 4.470 0.001 0.000 0.272 116 S C -0.870 173.864 174.600 0.225 0.000 1.141 116 S CA -0.375 58.095 58.200 0.449 0.000 0.843 116 S CB 1.455 64.867 63.200 0.352 0.000 1.122 116 S HN 1.354 nan 8.310 nan 0.000 0.468 117 A N 0.347 123.213 122.820 0.077 0.000 2.612 117 A HA 0.797 5.117 4.320 0.001 0.000 0.293 117 A C -2.091 175.534 177.584 0.069 0.000 1.075 117 A CA -0.693 51.270 52.037 -0.125 0.000 0.680 117 A CB 1.456 20.143 19.000 -0.522 0.000 1.279 117 A HN 1.571 nan 8.150 nan 0.000 0.411 118 L N 2.043 123.336 121.223 0.116 0.000 2.376 118 L HA 0.855 5.195 4.340 0.001 0.000 0.275 118 L C -0.666 176.202 176.870 -0.003 0.000 0.987 118 L CA -0.423 54.491 54.840 0.123 0.000 0.828 118 L CB 1.214 43.387 42.059 0.190 0.000 1.249 118 L HN 0.799 nan 8.230 nan 0.000 0.409 119 I N 0.806 121.364 120.570 -0.021 0.000 2.957 119 I HA 0.596 4.767 4.170 0.001 0.000 0.310 119 I C -1.251 174.851 176.117 -0.026 0.000 1.063 119 I CA -0.696 60.477 61.300 -0.213 0.000 1.033 119 I CB 2.152 39.825 38.000 -0.546 0.000 1.230 119 I HN 0.704 nan 8.210 nan 0.000 0.447 120 H N 2.366 121.275 119.070 -0.269 0.000 2.572 120 H HA 0.589 5.146 4.556 0.001 0.000 0.359 120 H C -1.575 173.576 175.328 -0.295 0.000 1.134 120 H CA -0.183 55.676 56.048 -0.315 0.000 1.187 120 H CB 2.196 31.770 29.762 -0.314 0.000 1.597 120 H HN 0.937 nan 8.280 nan 0.000 0.524 121 T N 1.154 115.203 114.554 -0.842 0.000 2.907 121 T HA 0.422 4.772 4.350 0.001 0.000 0.292 121 T C -0.755 173.530 174.700 -0.693 0.000 1.043 121 T CA -0.855 60.968 62.100 -0.462 0.000 1.003 121 T CB 1.010 69.788 68.868 -0.149 0.000 1.084 121 T HN 0.591 nan 8.240 nan 0.000 0.483 122 c N 4.248 122.733 118.600 -0.191 0.000 2.344 122 c HA 0.722 5.292 4.570 0.001 0.000 0.326 122 c C -0.493 173.522 174.090 -0.124 0.000 1.201 122 c CA -0.854 55.377 56.329 -0.163 0.000 1.410 122 c CB -0.836 41.684 42.510 0.017 0.000 2.070 122 c HN 1.007 nan 8.230 nan 0.000 0.445 123 L N 7.479 128.566 121.223 -0.227 0.000 2.276 123 L HA 0.555 4.895 4.340 0.001 0.000 0.286 123 L C -0.320 176.338 176.870 -0.354 0.000 1.061 123 L CA 0.611 55.356 54.840 -0.159 0.000 0.807 123 L CB 0.322 42.282 42.059 -0.166 0.000 1.177 123 L HN 0.661 nan 8.230 nan 0.000 0.429 124 H N 5.491 124.444 119.070 -0.195 0.000 2.551 124 H HA 0.327 4.883 4.556 0.000 0.000 0.321 124 H C -0.881 174.427 175.328 -0.033 0.000 1.028 124 H CA -0.635 55.271 56.048 -0.236 0.000 1.215 124 H CB 1.539 30.920 29.762 -0.634 0.000 1.414 124 H HN 0.521 nan 8.280 nan 0.000 0.480 125 K N 3.047 123.515 120.400 0.113 0.000 2.621 125 K HA 0.342 4.662 4.320 0.001 0.000 0.233 125 K C 0.599 177.249 176.600 0.083 0.000 0.972 125 K CA -0.020 56.363 56.287 0.160 0.000 0.988 125 K CB 0.789 33.394 32.500 0.174 0.000 1.187 125 K HN 0.914 nan 8.250 nan 0.000 0.471 126 G N 3.829 112.671 108.800 0.071 0.000 2.622 126 G HA2 -0.425 3.535 3.960 0.001 0.000 0.307 126 G HA3 -0.425 3.535 3.960 0.001 0.000 0.307 126 G C 0.231 175.160 174.900 0.048 0.000 1.226 126 G CA 0.673 45.801 45.100 0.046 0.000 0.997 126 G HN 0.808 nan 8.290 nan 0.000 0.551 127 N N 0.912 119.630 118.700 0.030 0.000 2.268 127 N HA 0.164 4.904 4.740 0.001 0.000 0.204 127 N C 0.496 176.015 175.510 0.015 0.000 1.124 127 N CA 0.929 53.995 53.050 0.026 0.000 0.838 127 N CB 0.424 38.922 38.487 0.018 0.000 0.994 127 N HN 0.835 nan 8.380 nan 0.000 0.489 128 K N 0.608 121.014 120.400 0.010 0.000 2.185 128 K HA 0.502 4.822 4.320 0.001 0.000 0.271 128 K C -0.304 176.284 176.600 -0.021 0.000 1.013 128 K CA -0.640 55.642 56.287 -0.009 0.000 0.943 128 K CB 0.805 33.294 32.500 -0.019 0.000 0.998 128 K HN 0.175 nan 8.250 nan 0.000 0.468 129 A N 2.614 125.416 122.820 -0.031 0.000 2.524 129 A HA 0.374 4.694 4.320 0.001 0.000 0.250 129 A C -0.178 177.356 177.584 -0.083 0.000 1.078 129 A CA 0.023 52.035 52.037 -0.041 0.000 0.761 129 A CB 0.035 19.014 19.000 -0.035 0.000 1.012 129 A HN 0.790 nan 8.150 nan 0.000 0.500 130 A N 2.235 124.987 122.820 -0.114 0.000 2.304 130 A HA 0.782 5.102 4.320 0.001 0.000 0.301 130 A C 0.538 178.029 177.584 -0.155 0.000 1.132 130 A CA 0.184 52.095 52.037 -0.210 0.000 0.819 130 A CB 0.775 19.524 19.000 -0.419 0.000 1.094 130 A HN 1.947 nan 8.150 nan 0.000 0.492 131 G N 0.399 109.095 108.800 -0.172 0.000 2.690 131 G HA2 0.530 4.490 3.960 0.001 0.000 0.293 131 G HA3 0.530 4.490 3.960 0.001 0.000 0.293 131 G C -1.647 173.153 174.900 -0.166 0.000 1.399 131 G CA -0.766 44.257 45.100 -0.129 0.000 0.890 131 G HN 0.672 nan 8.290 nan 0.000 0.485 132 D N -0.055 120.273 120.400 -0.120 0.000 2.417 132 D HA 0.369 5.009 4.640 0.001 0.000 0.250 132 D C -0.051 176.066 176.300 -0.305 0.000 1.166 132 D CA 0.436 54.320 54.000 -0.193 0.000 0.881 132 D CB 1.828 42.617 40.800 -0.018 0.000 1.164 132 D HN 0.307 nan 8.370 nan 0.000 0.467 133 L N 3.333 124.248 121.223 -0.514 0.000 2.406 133 L HA 0.415 4.756 4.340 0.001 0.000 0.272 133 L C -1.607 175.010 176.870 -0.422 0.000 0.980 133 L CA -0.762 53.873 54.840 -0.342 0.000 0.831 133 L CB 0.646 42.552 42.059 -0.256 0.000 1.253 133 L HN 0.358 nan 8.230 nan 0.000 0.406 134 Y N 3.591 123.830 120.300 -0.101 0.000 2.387 134 Y HA 0.771 5.321 4.550 0.000 0.000 0.330 134 Y C 0.358 176.329 175.900 0.119 0.000 1.133 134 Y CA -0.431 57.684 58.100 0.025 0.000 1.152 134 Y CB 2.037 40.562 38.460 0.109 0.000 1.215 134 Y HN 0.634 nan 8.280 nan 0.000 0.466 135 A N 1.945 124.975 122.820 0.349 0.000 2.398 135 A HA 0.698 5.018 4.320 0.001 0.000 0.301 135 A C -1.603 176.175 177.584 0.323 0.000 1.041 135 A CA -0.714 51.526 52.037 0.339 0.000 0.711 135 A CB 0.907 20.014 19.000 0.177 0.000 1.240 135 A HN 0.499 nan 8.150 nan 0.000 0.420 136 V N 3.613 123.744 119.914 0.362 0.000 2.432 136 V HA 0.388 4.508 4.120 0.001 0.000 0.275 136 V C -0.022 176.200 176.094 0.215 0.000 1.043 136 V CA 0.004 62.444 62.300 0.233 0.000 0.925 136 V CB 0.821 32.768 31.823 0.207 0.000 0.985 136 V HN 0.724 nan 8.190 nan 0.000 0.466 137 L N 4.805 126.123 121.223 0.159 0.000 2.330 137 L HA 0.685 5.025 4.340 0.001 0.000 0.271 137 L C -0.084 176.988 176.870 0.337 0.000 1.013 137 L CA -0.539 54.424 54.840 0.206 0.000 0.816 137 L CB 1.852 43.912 42.059 0.002 0.000 1.287 137 L HN 0.585 nan 8.230 nan 0.000 0.435 138 N N 0.293 119.273 118.700 0.466 0.000 2.329 138 N HA 0.305 5.045 4.740 0.001 0.000 0.282 138 N C 0.062 175.832 175.510 0.434 0.000 1.198 138 N CA -0.627 52.700 53.050 0.463 0.000 0.790 138 N CB 2.573 41.228 38.487 0.280 0.000 1.579 138 N HN 0.507 nan 8.380 nan 0.000 0.475 139 R N 0.439 121.047 120.500 0.180 0.000 2.189 139 R HA 0.025 4.366 4.340 0.001 0.000 0.218 139 R C 0.232 176.632 176.300 0.168 0.000 1.074 139 R CA 0.634 56.695 56.100 -0.064 0.000 0.991 139 R CB -0.758 29.387 30.300 -0.258 0.000 0.883 139 R HN 0.481 nan 8.270 nan 0.000 0.457 140 N N 1.545 120.344 118.700 0.164 0.000 2.424 140 N HA 0.012 4.752 4.740 0.001 0.000 0.271 140 N C 0.768 176.286 175.510 0.013 0.000 0.985 140 N CA -0.090 53.006 53.050 0.077 0.000 0.921 140 N CB 1.512 40.020 38.487 0.035 0.000 1.149 140 N HN 0.062 nan 8.380 nan 0.000 0.492 141 K N 2.109 122.319 120.400 -0.317 0.000 2.280 141 K HA -0.061 4.259 4.320 0.001 0.000 0.202 141 K C -0.255 176.258 176.600 -0.145 0.000 1.047 141 K CA 1.245 57.221 56.287 -0.519 0.000 0.942 141 K CB 0.277 32.141 32.500 -1.060 0.000 0.739 141 K HN 0.365 nan 8.250 nan 0.000 0.457 142 D N 0.953 121.308 120.400 -0.075 0.000 2.369 142 D HA 0.130 4.771 4.640 0.001 0.000 0.211 142 D C -0.170 176.146 176.300 0.027 0.000 1.077 142 D CA 0.068 54.063 54.000 -0.009 0.000 0.842 142 D CB 0.689 41.480 40.800 -0.016 0.000 0.947 142 D HN 0.345 nan 8.370 nan 0.000 0.509 143 A N 1.200 124.045 122.820 0.041 0.000 2.492 143 A HA 0.456 4.776 4.320 0.001 0.000 0.254 143 A C 0.680 178.306 177.584 0.070 0.000 1.091 143 A CA -0.224 51.846 52.037 0.055 0.000 0.768 143 A CB 0.292 19.336 19.000 0.072 0.000 1.028 143 A HN 0.169 nan 8.150 nan 0.000 0.498 144 A N 2.514 125.367 122.820 0.054 0.000 2.462 144 A HA 0.529 4.849 4.320 0.001 0.000 0.243 144 A C 0.953 178.553 177.584 0.028 0.000 1.076 144 A CA 0.216 52.287 52.037 0.056 0.000 0.773 144 A CB -0.161 18.864 19.000 0.041 0.000 1.010 144 A HN 2.206 nan 8.150 nan 0.000 0.493 145 A N 2.110 124.933 122.820 0.006 0.000 2.524 145 A HA 0.498 4.819 4.320 0.001 0.000 0.250 145 A C 0.907 178.384 177.584 -0.178 0.000 1.078 145 A CA 0.424 52.384 52.037 -0.127 0.000 0.761 145 A CB -0.461 18.313 19.000 -0.376 0.000 1.012 145 A HN 1.621 nan 8.150 nan 0.000 0.500 146 G N 0.817 109.537 108.800 -0.135 0.000 2.477 146 G HA2 0.390 4.350 3.960 0.001 0.000 0.304 146 G HA3 0.390 4.350 3.960 0.001 0.000 0.304 146 G C 0.260 175.048 174.900 -0.186 0.000 1.175 146 G CA -0.342 44.686 45.100 -0.120 0.000 0.907 146 G HN 0.659 nan 8.290 nan 0.000 0.509 147 D N -0.397 119.912 120.400 -0.151 0.000 2.265 147 D HA -0.102 4.539 4.640 0.001 0.000 0.208 147 D C 2.012 178.188 176.300 -0.206 0.000 0.977 147 D CA 0.848 54.742 54.000 -0.176 0.000 0.871 147 D CB 0.292 41.021 40.800 -0.119 0.000 0.925 147 D HN 0.527 nan 8.370 nan 0.000 0.485 148 K N 0.533 120.824 120.400 -0.182 0.000 1.984 148 K HA -0.088 4.233 4.320 0.001 0.000 0.209 148 K C 2.048 178.348 176.600 -0.500 0.000 1.046 148 K CA 0.640 56.781 56.287 -0.242 0.000 0.934 148 K CB -0.238 32.203 32.500 -0.098 0.000 0.717 148 K HN -0.111 nan 8.250 nan 0.000 0.438 149 V N 1.835 121.481 119.914 -0.446 0.000 2.407 149 V HA -0.236 3.885 4.120 0.001 0.000 0.248 149 V C 1.840 177.647 176.094 -0.479 0.000 1.055 149 V CA 1.806 63.792 62.300 -0.523 0.000 1.049 149 V CB -0.260 31.485 31.823 -0.130 0.000 0.662 149 V HN 0.350 nan 8.190 nan 0.000 0.455 150 K N -0.398 119.715 120.400 -0.478 0.000 2.097 150 K HA -0.106 4.214 4.320 0.001 0.000 0.205 150 K C 2.322 178.717 176.600 -0.340 0.000 1.050 150 K CA 1.568 57.544 56.287 -0.519 0.000 0.938 150 K CB -0.266 31.904 32.500 -0.551 0.000 0.718 150 K HN 0.448 nan 8.250 nan 0.000 0.442 151 S N 1.035 116.554 115.700 -0.302 0.000 2.368 151 S HA -0.143 4.327 4.470 0.001 0.000 0.225 151 S C 2.130 176.591 174.600 -0.232 0.000 1.030 151 S CA 1.224 59.287 58.200 -0.227 0.000 0.999 151 S CB -0.188 62.894 63.200 -0.196 0.000 0.844 151 S HN 0.432 nan 8.310 nan 0.000 0.459 152 A N 1.099 123.714 122.820 -0.341 0.000 1.933 152 A HA -0.048 4.273 4.320 0.001 0.000 0.218 152 A C 2.312 179.795 177.584 -0.169 0.000 1.175 152 A CA 1.393 53.267 52.037 -0.271 0.000 0.628 152 A CB -0.855 17.888 19.000 -0.429 0.000 0.814 152 A HN 0.342 nan 8.150 nan 0.000 0.444 153 V N -0.271 119.522 119.914 -0.202 0.000 2.295 153 V HA -0.244 3.876 4.120 0.001 0.000 0.246 153 V C 2.803 178.840 176.094 -0.095 0.000 1.049 153 V CA 2.347 64.559 62.300 -0.147 0.000 1.024 153 V CB -0.895 30.793 31.823 -0.226 0.000 0.648 153 V HN 0.569 nan 8.190 nan 0.000 0.447 154 S N 0.202 115.840 115.700 -0.103 0.000 2.365 154 S HA -0.252 4.219 4.470 0.001 0.000 0.225 154 S C 2.151 176.715 174.600 -0.060 0.000 1.039 154 S CA 1.662 59.820 58.200 -0.069 0.000 1.033 154 S CB -0.561 62.592 63.200 -0.078 0.000 0.887 154 S HN 0.677 nan 8.310 nan 0.000 0.447 155 A N 0.785 123.562 122.820 -0.071 0.000 2.067 155 A HA 0.258 4.578 4.320 0.001 0.000 0.219 155 A C 2.005 179.566 177.584 -0.037 0.000 1.158 155 A CA 1.357 53.365 52.037 -0.050 0.000 0.661 155 A CB -0.581 18.388 19.000 -0.051 0.000 0.801 155 A HN 0.504 nan 8.150 nan 0.000 0.452 156 A N -1.355 121.437 122.820 -0.047 0.000 2.259 156 A HA 0.362 4.683 4.320 0.001 0.000 0.208 156 A C 1.021 178.573 177.584 -0.053 0.000 1.201 156 A CA 1.001 53.011 52.037 -0.045 0.000 0.824 156 A CB -0.922 18.037 19.000 -0.067 0.000 0.838 156 A HN 0.822 nan 8.150 nan 0.000 0.485 157 T N -0.583 113.946 114.554 -0.042 0.000 3.970 157 T HA -0.158 4.193 4.350 0.001 0.000 0.361 157 T C -0.100 174.577 174.700 -0.038 0.000 0.758 157 T CA 1.222 63.304 62.100 -0.031 0.000 1.940 157 T CB -2.186 66.670 68.868 -0.019 0.000 1.821 157 T HN 0.442 nan 8.240 nan 0.000 0.818 158 L N -0.109 121.089 121.223 -0.042 0.000 2.323 158 L HA 0.613 4.954 4.340 0.001 0.000 0.265 158 L C 0.356 177.255 176.870 0.048 0.000 1.012 158 L CA -1.100 53.734 54.840 -0.011 0.000 0.820 158 L CB 1.811 43.855 42.059 -0.025 0.000 1.334 158 L HN 0.105 nan 8.230 nan 0.000 0.427 159 E N 0.558 120.816 120.200 0.096 0.000 2.113 159 E HA 0.120 4.471 4.350 0.001 0.000 0.273 159 E C -0.090 176.630 176.600 0.200 0.000 0.924 159 E CA -0.393 56.071 56.400 0.107 0.000 0.764 159 E CB 1.506 31.242 29.700 0.061 0.000 1.104 159 E HN 0.411 nan 8.360 nan 0.000 0.406 160 F N 3.131 123.069 119.950 -0.021 0.000 2.269 160 F HA -0.211 4.316 4.527 0.000 0.000 0.301 160 F C 2.189 178.018 175.800 0.047 0.000 1.082 160 F CA 1.761 59.690 58.000 -0.117 0.000 1.360 160 F CB -0.036 38.808 39.000 -0.260 0.000 1.041 160 F HN 0.470 nan 8.300 nan 0.000 0.512 161 S N -0.551 115.136 115.700 -0.022 0.000 2.440 161 S HA -0.183 4.287 4.470 0.001 0.000 0.238 161 S C 1.855 176.396 174.600 -0.098 0.000 1.010 161 S CA 0.888 59.038 58.200 -0.083 0.000 0.972 161 S CB -0.498 62.696 63.200 -0.010 0.000 0.774 161 S HN 0.339 nan 8.310 nan 0.000 0.501 162 K N 0.256 120.641 120.400 -0.026 0.000 2.365 162 K HA 0.259 4.579 4.320 0.001 0.000 0.197 162 K C -0.145 176.387 176.600 -0.114 0.000 1.042 162 K CA -0.071 56.182 56.287 -0.057 0.000 0.987 162 K CB -0.320 32.154 32.500 -0.044 0.000 0.779 162 K HN 0.417 nan 8.250 nan 0.000 0.484 163 F N 1.314 121.036 119.950 -0.380 0.000 2.506 163 F HA 0.116 4.643 4.527 0.001 0.000 0.351 163 F C 1.144 176.660 175.800 -0.475 0.000 1.136 163 F CA -0.380 57.366 58.000 -0.424 0.000 1.298 163 F CB 0.212 38.901 39.000 -0.519 0.000 1.145 163 F HN -0.202 nan 8.300 nan 0.000 0.593 164 I N 2.126 122.440 120.570 -0.427 0.000 2.353 164 I HA 0.136 4.306 4.170 0.001 0.000 0.293 164 I C 0.276 176.161 176.117 -0.388 0.000 0.992 164 I CA -0.437 60.565 61.300 -0.497 0.000 1.268 164 I CB 1.419 38.956 38.000 -0.772 0.000 1.387 164 I HN 0.484 nan 8.210 nan 0.000 0.478 165 S N 3.009 118.617 115.700 -0.154 0.000 2.584 165 S HA 0.148 4.618 4.470 0.001 0.000 0.273 165 S C 1.123 175.787 174.600 0.107 0.000 1.311 165 S CA -0.395 57.812 58.200 0.012 0.000 1.034 165 S CB 0.859 64.081 63.200 0.037 0.000 0.939 165 S HN 0.774 nan 8.310 nan 0.000 0.513 166 T N 1.133 115.814 114.554 0.212 0.000 3.086 166 T HA 0.128 4.478 4.350 0.001 0.000 0.250 166 T C 1.326 176.137 174.700 0.186 0.000 1.074 166 T CA 0.131 62.387 62.100 0.260 0.000 0.988 166 T CB -0.195 68.873 68.868 0.333 0.000 0.988 166 T HN 0.788 nan 8.240 nan 0.000 0.530 167 K N 1.542 122.027 120.400 0.141 0.000 2.365 167 K HA 0.029 4.349 4.320 0.001 0.000 0.199 167 K C 1.234 177.886 176.600 0.086 0.000 1.045 167 K CA 0.950 57.303 56.287 0.111 0.000 0.962 167 K CB -0.093 32.462 32.500 0.091 0.000 0.759 167 K HN 0.379 nan 8.250 nan 0.000 0.469 168 E N 0.751 120.999 120.200 0.080 0.000 2.437 168 E HA 0.099 4.449 4.350 0.001 0.000 0.195 168 E C 0.003 176.638 176.600 0.059 0.000 1.029 168 E CA -0.283 56.152 56.400 0.058 0.000 0.948 168 E CB 0.331 30.058 29.700 0.045 0.000 1.082 168 E HN 0.340 nan 8.360 nan 0.000 0.456 169 N N 0.770 119.516 118.700 0.077 0.000 2.230 169 N HA 0.053 4.793 4.740 0.001 0.000 0.202 169 N C -0.446 175.102 175.510 0.064 0.000 1.119 169 N CA 0.071 53.164 53.050 0.072 0.000 0.851 169 N CB 0.345 38.891 38.487 0.098 0.000 0.990 169 N HN 0.199 nan 8.380 nan 0.000 0.497 170 N N -0.612 118.116 118.700 0.047 0.000 2.741 170 N HA -0.166 4.574 4.740 0.001 0.000 0.250 170 N C -0.825 174.675 175.510 -0.017 0.000 1.115 170 N CA 0.202 53.264 53.050 0.019 0.000 0.724 170 N CB -1.724 36.773 38.487 0.017 0.000 1.090 170 N HN 0.214 nan 8.380 nan 0.000 0.558 171 c N 1.123 119.718 118.600 -0.009 0.000 2.637 171 c HA 0.592 5.162 4.570 0.001 0.000 0.418 171 c C 1.185 175.059 174.090 -0.360 0.000 1.319 171 c CA -0.334 55.888 56.329 -0.180 0.000 1.949 171 c CB -0.077 42.351 42.510 -0.137 0.000 2.639 171 c HN 0.447 nan 8.230 nan 0.000 0.594 172 A N 3.198 125.676 122.820 -0.569 0.000 2.355 172 A HA 0.813 5.133 4.320 0.001 0.000 0.317 172 A C -1.358 175.840 177.584 -0.645 0.000 1.094 172 A CA -0.371 51.406 52.037 -0.434 0.000 0.764 172 A CB 0.629 19.480 19.000 -0.248 0.000 1.230 172 A HN 0.812 nan 8.150 nan 0.000 0.448 173 Y N 0.292 120.532 120.300 -0.101 0.000 2.509 173 Y HA 0.467 5.018 4.550 0.001 0.000 0.341 173 Y C -0.039 175.767 175.900 -0.157 0.000 1.038 173 Y CA -0.746 57.252 58.100 -0.170 0.000 1.089 173 Y CB 1.908 40.399 38.460 0.051 0.000 1.241 173 Y HN 0.638 nan 8.280 nan 0.000 0.468 174 D N 1.299 121.647 120.400 -0.086 0.000 2.499 174 D HA 0.177 4.817 4.640 0.001 0.000 0.225 174 D C -0.002 176.304 176.300 0.009 0.000 1.124 174 D CA 0.050 54.029 54.000 -0.035 0.000 0.938 174 D CB -0.066 40.708 40.800 -0.044 0.000 1.014 174 D HN 0.679 nan 8.370 nan 0.000 0.517 175 N N 1.691 120.416 118.700 0.042 0.000 2.223 175 N HA -0.137 4.604 4.740 0.001 0.000 0.185 175 N C 0.919 176.424 175.510 -0.009 0.000 1.016 175 N CA 0.763 53.825 53.050 0.021 0.000 0.863 175 N CB 0.324 38.833 38.487 0.038 0.000 0.983 175 N HN 0.407 nan 8.380 nan 0.000 0.429 176 D N 0.217 120.609 120.400 -0.013 0.000 2.117 176 D HA -0.152 4.488 4.640 0.001 0.000 0.197 176 D C 1.970 178.248 176.300 -0.037 0.000 0.987 176 D CA 0.897 54.882 54.000 -0.025 0.000 0.829 176 D CB -0.450 40.334 40.800 -0.026 0.000 0.961 176 D HN 0.131 nan 8.370 nan 0.000 0.460 177 S N 0.420 116.090 115.700 -0.050 0.000 2.359 177 S HA -0.134 4.337 4.470 0.001 0.000 0.224 177 S C 2.250 176.822 174.600 -0.046 0.000 1.035 177 S CA 0.757 58.898 58.200 -0.098 0.000 1.018 177 S CB -0.370 62.706 63.200 -0.207 0.000 0.876 177 S HN 0.176 nan 8.310 nan 0.000 0.448 178 L N 0.739 121.977 121.223 0.026 0.000 2.042 178 L HA -0.121 4.219 4.340 0.001 0.000 0.210 178 L C 2.782 179.663 176.870 0.019 0.000 1.076 178 L CA 1.613 56.493 54.840 0.066 0.000 0.749 178 L CB -0.441 41.649 42.059 0.051 0.000 0.893 178 L HN 0.321 nan 8.230 nan 0.000 0.432 179 K N -0.786 119.606 120.400 -0.013 0.000 2.057 179 K HA -0.162 4.158 4.320 0.001 0.000 0.206 179 K C 2.403 178.997 176.600 -0.010 0.000 1.050 179 K CA 1.569 57.844 56.287 -0.020 0.000 0.935 179 K CB -0.218 32.261 32.500 -0.036 0.000 0.715 179 K HN 0.137 nan 8.250 nan 0.000 0.439 180 S N 1.159 116.848 115.700 -0.018 0.000 2.383 180 S HA -0.058 4.412 4.470 0.001 0.000 0.227 180 S C 1.904 176.500 174.600 -0.007 0.000 1.026 180 S CA 0.763 58.952 58.200 -0.018 0.000 0.981 180 S CB -0.183 62.997 63.200 -0.034 0.000 0.818 180 S HN 0.210 nan 8.310 nan 0.000 0.472 181 L N 1.150 122.371 121.223 -0.003 0.000 2.265 181 L HA -0.059 4.281 4.340 0.001 0.000 0.215 181 L C 2.218 179.115 176.870 0.045 0.000 1.117 181 L CA 0.694 55.547 54.840 0.022 0.000 0.782 181 L CB -0.509 41.578 42.059 0.047 0.000 0.914 181 L HN 0.377 nan 8.230 nan 0.000 0.441 182 L N -0.332 120.916 121.223 0.041 0.000 2.187 182 L HA -0.218 4.122 4.340 0.001 0.000 0.213 182 L C 2.604 179.497 176.870 0.037 0.000 1.100 182 L CA 1.876 56.744 54.840 0.048 0.000 0.765 182 L CB -0.860 41.224 42.059 0.041 0.000 0.904 182 L HN 0.474 nan 8.230 nan 0.000 0.437 183 T N -4.098 110.471 114.554 0.025 0.000 3.100 183 T HA 0.051 4.401 4.350 0.001 0.000 0.253 183 T C 0.981 175.694 174.700 0.021 0.000 1.118 183 T CA -0.053 62.058 62.100 0.019 0.000 1.058 183 T CB 0.174 69.047 68.868 0.009 0.000 0.953 183 T HN -0.022 nan 8.240 nan 0.000 0.515 184 K N 0.000 120.418 120.400 0.029 0.000 2.780 184 K HA 0.000 4.320 4.320 0.001 0.000 0.191 184 K CA 0.000 56.306 56.287 0.031 0.000 0.838 184 K CB 0.000 32.518 32.500 0.029 0.000 1.064 184 K HN 0.000 nan 8.250 nan 0.000 0.543