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 2qam_1_G DATA FIRST_RESID 1 DATA SEQUENCE SRVAKAPVVV PAGVDVKING QVITIKGKNG ELTRTLNDAV EVKHADNTLT DATA SEQUENCE FGPRDGYADG WAQAGTARAL LNSMVIGVTE GFTKKLQLVG VGYRAAVKGN DATA SEQUENCE VINLSLGFSH PVDHQLPAGI TAECPTQTEI VLKGADKQVI GQVAADLRAY DATA SEQUENCE RRPEPYKGKG VRYADEVVRT KEAKKK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.509 174.600 -0.152 0.000 1.055 1 S CA 0.000 57.834 58.200 -0.609 0.000 1.107 1 S CB 0.000 62.693 63.200 -0.845 0.000 0.593 2 R N -0.191 120.229 120.500 -0.133 0.000 3.505 2 R HA -0.320 4.020 4.340 -0.000 0.000 0.347 2 R C 1.861 178.176 176.300 0.026 0.000 0.679 2 R CA 2.760 58.835 56.100 -0.040 0.000 0.765 2 R CB -2.335 27.931 30.300 -0.058 0.000 0.653 2 R HN 0.937 nan 8.270 nan 0.000 0.385 3 V N -2.016 117.910 119.914 0.019 0.000 2.469 3 V HA -0.123 3.997 4.120 -0.000 0.000 0.251 3 V C 2.266 178.413 176.094 0.088 0.000 1.064 3 V CA 2.538 64.861 62.300 0.038 0.000 1.066 3 V CB -1.096 30.732 31.823 0.008 0.000 0.667 3 V HN 0.635 nan 8.190 nan 0.000 0.461 4 A N 1.085 123.992 122.820 0.146 0.000 1.933 4 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 4 A C 1.839 179.612 177.584 0.316 0.000 1.175 4 A CA 1.557 53.758 52.037 0.272 0.000 0.628 4 A CB -0.489 18.819 19.000 0.514 0.000 0.814 4 A HN 0.736 nan 8.150 nan 0.000 0.444 5 K N 0.564 121.131 120.400 0.278 0.000 3.001 5 K HA 0.532 4.852 4.320 -0.000 0.000 0.257 5 K C -0.237 176.455 176.600 0.154 0.000 1.290 5 K CA 0.118 56.546 56.287 0.235 0.000 1.252 5 K CB 0.075 32.708 32.500 0.223 0.000 1.656 5 K HN 0.349 nan 8.250 nan 0.000 0.351 6 A N 1.291 124.210 122.820 0.165 0.000 2.322 6 A HA 0.500 4.820 4.320 -0.000 0.000 0.327 6 A C -1.802 175.861 177.584 0.131 0.000 1.134 6 A CA -1.564 50.549 52.037 0.128 0.000 0.831 6 A CB 0.761 19.830 19.000 0.115 0.000 1.288 6 A HN 0.096 nan 8.150 nan 0.000 0.472 7 P HA -0.045 nan 4.420 nan 0.000 0.215 7 P C 0.903 178.261 177.300 0.097 0.000 1.157 7 P CA 2.208 65.352 63.100 0.074 0.000 0.868 7 P CB 0.050 31.782 31.700 0.053 0.000 0.788 8 V N -5.142 114.854 119.914 0.135 0.000 0.500 8 V HA -0.317 3.803 4.120 -0.000 0.000 0.092 8 V C 0.756 176.924 176.094 0.122 0.000 2.319 8 V CA 1.107 63.520 62.300 0.188 0.000 3.608 8 V CB -2.314 29.658 31.823 0.248 0.000 0.893 8 V HN 0.010 nan 8.190 nan 0.000 0.936 9 V N -1.761 118.200 119.914 0.078 0.000 3.648 9 V HA -0.142 3.978 4.120 -0.000 0.000 0.521 9 V C -0.189 175.943 176.094 0.064 0.000 0.682 9 V CA 0.832 63.163 62.300 0.053 0.000 2.077 9 V CB -0.513 31.337 31.823 0.045 0.000 2.491 9 V HN 1.374 nan 8.190 nan 0.000 0.514 10 V N 5.340 125.284 119.914 0.050 0.000 2.666 10 V HA 0.222 4.342 4.120 -0.000 0.000 0.261 10 V C -1.317 174.805 176.094 0.046 0.000 0.892 10 V CA -0.401 61.939 62.300 0.067 0.000 0.937 10 V CB 1.023 32.914 31.823 0.114 0.000 1.063 10 V HN 0.898 nan 8.190 nan 0.000 0.494 11 P HA 0.046 nan 4.420 nan 0.000 0.217 11 P C 0.295 177.607 177.300 0.019 0.000 1.235 11 P CA 1.042 64.153 63.100 0.019 0.000 0.726 11 P CB 0.396 32.103 31.700 0.011 0.000 0.664 12 A N -2.102 120.725 122.820 0.011 0.000 2.313 12 A HA 0.557 4.877 4.320 -0.000 0.000 0.323 12 A C 0.956 178.545 177.584 0.008 0.000 1.133 12 A CA -0.147 51.895 52.037 0.009 0.000 0.847 12 A CB 0.143 19.145 19.000 0.003 0.000 1.308 12 A HN 0.650 nan 8.150 nan 0.000 0.475 13 G N -0.832 107.972 108.800 0.006 0.000 2.309 13 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.286 13 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.286 13 G C 0.356 175.260 174.900 0.007 0.000 1.002 13 G CA 0.693 45.795 45.100 0.004 0.000 0.786 13 G HN 1.959 nan 8.290 nan 0.000 0.511 14 V N -1.673 118.250 119.914 0.014 0.000 2.372 14 V HA 0.365 4.485 4.120 -0.000 0.000 0.261 14 V C 1.436 177.537 176.094 0.011 0.000 1.055 14 V CA -0.257 62.055 62.300 0.020 0.000 0.930 14 V CB 1.354 33.200 31.823 0.038 0.000 1.031 14 V HN 0.275 nan 8.190 nan 0.000 0.479 15 D N 3.797 124.199 120.400 0.003 0.000 2.205 15 D HA -0.214 4.426 4.640 -0.000 0.000 0.190 15 D C 0.692 176.967 176.300 -0.042 0.000 1.002 15 D CA 2.611 56.602 54.000 -0.014 0.000 0.848 15 D CB 0.154 40.949 40.800 -0.008 0.000 0.975 15 D HN 0.699 nan 8.370 nan 0.000 0.449 16 V N 0.273 120.161 119.914 -0.042 0.000 5.931 16 V HA -0.229 3.891 4.120 -0.000 0.000 0.317 16 V C 0.034 176.051 176.094 -0.128 0.000 0.562 16 V CA 0.499 62.735 62.300 -0.107 0.000 1.035 16 V CB -1.398 30.285 31.823 -0.233 0.000 1.148 16 V HN 0.345 nan 8.190 nan 0.000 0.523 17 K N 2.481 122.841 120.400 -0.067 0.000 2.095 17 K HA 0.931 5.251 4.320 -0.000 0.000 0.252 17 K C -0.452 176.118 176.600 -0.051 0.000 0.977 17 K CA -0.656 55.597 56.287 -0.057 0.000 0.900 17 K CB 1.887 34.372 32.500 -0.025 0.000 1.060 17 K HN 0.650 nan 8.250 nan 0.000 0.449 18 I N 1.762 122.305 120.570 -0.046 0.000 2.731 18 I HA 0.307 4.477 4.170 -0.000 0.000 0.286 18 I C -2.084 174.018 176.117 -0.024 0.000 1.421 18 I CA -0.317 60.963 61.300 -0.034 0.000 1.071 18 I CB 1.330 39.298 38.000 -0.052 0.000 1.375 18 I HN 0.702 nan 8.210 nan 0.000 0.425 19 N N 5.879 124.572 118.700 -0.012 0.000 2.727 19 N HA 0.573 5.313 4.740 -0.000 0.000 0.252 19 N C 0.455 175.964 175.510 -0.002 0.000 1.283 19 N CA 0.230 53.276 53.050 -0.008 0.000 0.782 19 N CB 1.789 40.273 38.487 -0.006 0.000 1.199 19 N HN 0.972 nan 8.380 nan 0.000 0.520 20 G N 0.871 109.669 108.800 -0.002 0.000 3.639 20 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.224 20 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.224 20 G C 0.732 175.636 174.900 0.007 0.000 1.339 20 G CA 0.620 45.722 45.100 0.004 0.000 0.933 20 G HN 0.458 nan 8.290 nan 0.000 0.568 21 Q N -0.885 118.920 119.800 0.008 0.000 1.842 21 Q HA 0.297 4.637 4.340 -0.000 0.000 0.180 21 Q C 0.362 176.371 176.000 0.015 0.000 0.751 21 Q CA 0.588 56.398 55.803 0.012 0.000 0.861 21 Q CB 1.253 29.997 28.738 0.010 0.000 1.223 21 Q HN 0.591 nan 8.270 nan 0.000 0.401 22 V N 2.191 122.111 119.914 0.011 0.000 2.607 22 V HA 0.487 4.607 4.120 -0.000 0.000 0.289 22 V C 0.372 176.474 176.094 0.013 0.000 1.053 22 V CA -0.091 62.216 62.300 0.012 0.000 0.996 22 V CB 1.304 33.131 31.823 0.006 0.000 0.995 22 V HN 0.057 nan 8.190 nan 0.000 0.476 23 I N 3.203 123.786 120.570 0.021 0.000 2.722 23 I HA 0.638 4.808 4.170 -0.000 0.000 0.295 23 I C -0.419 175.712 176.117 0.024 0.000 1.161 23 I CA -0.408 60.908 61.300 0.025 0.000 1.032 23 I CB 2.716 40.750 38.000 0.056 0.000 1.244 23 I HN 0.753 nan 8.210 nan 0.000 0.421 24 T N 2.902 117.465 114.554 0.016 0.000 2.952 24 T HA 0.756 5.106 4.350 -0.000 0.000 0.305 24 T C -1.144 173.565 174.700 0.015 0.000 1.064 24 T CA -0.522 61.587 62.100 0.016 0.000 1.008 24 T CB 1.669 70.542 68.868 0.007 0.000 1.078 24 T HN 0.259 nan 8.240 nan 0.000 0.459 25 I N 3.748 124.332 120.570 0.023 0.000 2.439 25 I HA 0.455 4.625 4.170 -0.000 0.000 0.283 25 I C 0.021 176.150 176.117 0.019 0.000 1.023 25 I CA -0.575 60.739 61.300 0.023 0.000 1.100 25 I CB 1.786 39.810 38.000 0.040 0.000 1.238 25 I HN 0.747 nan 8.210 nan 0.000 0.445 26 K N 5.340 125.746 120.400 0.010 0.000 2.177 26 K HA 0.971 5.291 4.320 -0.000 0.000 0.238 26 K C -0.282 176.321 176.600 0.005 0.000 1.015 26 K CA -0.341 55.950 56.287 0.007 0.000 0.922 26 K CB 1.949 34.451 32.500 0.003 0.000 1.127 26 K HN 0.704 nan 8.250 nan 0.000 0.469 27 G N 0.760 109.561 108.800 0.002 0.000 2.350 27 G HA2 0.047 4.007 3.960 -0.000 0.000 0.305 27 G HA3 0.047 4.007 3.960 -0.000 0.000 0.305 27 G C -1.605 173.292 174.900 -0.006 0.000 1.479 27 G CA -0.612 44.487 45.100 -0.002 0.000 0.949 27 G HN 0.868 nan 8.290 nan 0.000 0.651 28 K N 0.318 120.712 120.400 -0.009 0.000 2.542 28 K HA 0.253 4.573 4.320 -0.000 0.000 0.276 28 K C 1.121 177.711 176.600 -0.017 0.000 0.963 28 K CA 0.987 57.267 56.287 -0.012 0.000 0.975 28 K CB 0.623 33.114 32.500 -0.014 0.000 0.901 28 K HN 1.672 nan 8.250 nan 0.000 0.506 29 N N 0.967 119.658 118.700 -0.015 0.000 3.540 29 N HA -0.230 4.510 4.740 -0.000 0.000 0.224 29 N C 0.279 175.783 175.510 -0.010 0.000 0.162 29 N CA 2.472 55.511 53.050 -0.018 0.000 3.550 29 N CB -1.789 36.676 38.487 -0.037 0.000 1.144 29 N HN 0.916 nan 8.380 nan 0.000 0.272 30 G N 0.374 109.166 108.800 -0.013 0.000 2.985 30 G HA2 0.315 4.275 3.960 -0.000 0.000 0.282 30 G HA3 0.315 4.275 3.960 -0.000 0.000 0.282 30 G C -0.597 174.308 174.900 0.008 0.000 0.791 30 G CA -0.093 45.008 45.100 0.003 0.000 1.934 30 G HN 0.474 nan 8.290 nan 0.000 0.563 31 E N 1.589 121.795 120.200 0.009 0.000 1.855 31 E HA 0.212 4.562 4.350 -0.000 0.000 0.259 31 E C 1.026 177.634 176.600 0.012 0.000 1.229 31 E CA 0.129 56.534 56.400 0.008 0.000 1.042 31 E CB -0.627 29.078 29.700 0.007 0.000 1.079 31 E HN 0.527 nan 8.360 nan 0.000 0.434 32 L N 1.134 122.365 121.223 0.013 0.000 0.588 32 L HA -0.254 4.086 4.340 -0.000 0.000 0.356 32 L C -0.546 176.338 176.870 0.023 0.000 1.005 32 L CA 1.034 55.883 54.840 0.015 0.000 1.223 32 L CB -0.247 41.819 42.059 0.011 0.000 0.021 32 L HN 0.663 nan 8.230 nan 0.000 0.093 33 T N 0.399 114.970 114.554 0.027 0.000 3.337 33 T HA 0.459 4.809 4.350 -0.000 0.000 0.321 33 T C -0.577 174.142 174.700 0.032 0.000 0.852 33 T CA -1.211 60.910 62.100 0.034 0.000 1.242 33 T CB 0.933 69.831 68.868 0.050 0.000 0.979 33 T HN 0.592 nan 8.240 nan 0.000 0.508 34 R N 1.285 121.800 120.500 0.025 0.000 2.500 34 R HA 0.829 5.169 4.340 -0.000 0.000 0.275 34 R C -0.670 175.643 176.300 0.022 0.000 1.051 34 R CA -0.713 55.400 56.100 0.022 0.000 1.088 34 R CB 0.220 30.529 30.300 0.015 0.000 1.063 34 R HN 0.510 nan 8.270 nan 0.000 0.511 35 T N 2.412 116.980 114.554 0.023 0.000 3.295 35 T HA 0.212 4.562 4.350 -0.000 0.000 0.331 35 T C -0.428 174.283 174.700 0.019 0.000 1.142 35 T CA -0.769 61.342 62.100 0.019 0.000 1.078 35 T CB 1.317 70.197 68.868 0.019 0.000 1.150 35 T HN 0.192 nan 8.240 nan 0.000 0.465 36 L N 3.274 124.503 121.223 0.011 0.000 2.439 36 L HA 0.439 4.779 4.340 -0.000 0.000 0.269 36 L C 0.788 177.662 176.870 0.006 0.000 1.179 36 L CA 0.255 55.100 54.840 0.009 0.000 0.828 36 L CB 0.310 42.371 42.059 0.004 0.000 1.106 36 L HN 0.652 nan 8.230 nan 0.000 0.467 37 N N 0.184 118.888 118.700 0.007 0.000 2.992 37 N HA 0.482 5.222 4.740 -0.000 0.000 0.338 37 N C -0.314 175.182 175.510 -0.023 0.000 1.376 37 N CA -0.319 52.731 53.050 0.000 0.000 0.778 37 N CB 1.550 40.051 38.487 0.023 0.000 1.232 37 N HN 0.747 nan 8.380 nan 0.000 0.581 38 D N -1.795 118.577 120.400 -0.048 0.000 4.881 38 D HA 0.094 4.734 4.640 -0.000 0.000 0.314 38 D C -0.941 175.253 176.300 -0.177 0.000 1.803 38 D CA -0.396 53.547 54.000 -0.094 0.000 0.989 38 D CB -0.244 40.491 40.800 -0.109 0.000 1.581 38 D HN 0.393 nan 8.370 nan 0.000 0.690 39 A N 0.784 123.379 122.820 -0.375 0.000 3.065 39 A HA 0.505 4.825 4.320 -0.000 0.000 0.262 39 A C -0.207 177.157 177.584 -0.367 0.000 1.901 39 A CA 0.026 51.614 52.037 -0.748 0.000 1.475 39 A CB -1.169 16.885 19.000 -1.577 0.000 0.984 39 A HN 0.283 nan 8.150 nan 0.000 0.618 40 V N 0.176 119.994 119.914 -0.161 0.000 2.841 40 V HA 0.320 4.440 4.120 -0.000 0.000 0.310 40 V C 0.090 176.180 176.094 -0.007 0.000 1.090 40 V CA -0.729 61.540 62.300 -0.052 0.000 0.930 40 V CB 2.167 33.999 31.823 0.015 0.000 1.014 40 V HN 0.663 nan 8.190 nan 0.000 0.425 41 E N 2.619 122.817 120.200 -0.004 0.000 2.884 41 E HA 0.288 4.638 4.350 -0.000 0.000 0.221 41 E C -0.621 175.959 176.600 -0.032 0.000 1.137 41 E CA -0.205 56.184 56.400 -0.018 0.000 1.160 41 E CB 1.481 31.153 29.700 -0.048 0.000 1.385 41 E HN 0.567 nan 8.360 nan 0.000 0.442 42 V N 3.116 123.021 119.914 -0.015 0.000 2.655 42 V HA 0.145 4.265 4.120 -0.000 0.000 0.300 42 V C -0.413 175.558 176.094 -0.205 0.000 1.044 42 V CA 0.461 62.658 62.300 -0.172 0.000 1.095 42 V CB 0.730 32.500 31.823 -0.088 0.000 0.952 42 V HN 0.428 nan 8.190 nan 0.000 0.485 43 K N 3.892 124.107 120.400 -0.308 0.000 2.372 43 K HA 0.420 4.740 4.320 -0.000 0.000 0.251 43 K C -0.363 176.165 176.600 -0.120 0.000 1.055 43 K CA -0.769 55.420 56.287 -0.164 0.000 0.879 43 K CB 1.938 34.363 32.500 -0.126 0.000 1.384 43 K HN 0.842 nan 8.250 nan 0.000 0.465 44 H N -0.550 118.429 119.070 -0.151 0.000 2.074 44 H HA 0.332 4.888 4.556 -0.000 0.000 0.198 44 H C 0.690 175.967 175.328 -0.085 0.000 0.938 44 H CA 1.871 57.847 56.048 -0.119 0.000 1.125 44 H CB 0.399 30.110 29.762 -0.084 0.000 1.195 44 H HN 0.840 nan 8.280 nan 0.000 0.430 45 A N 0.296 123.041 122.820 -0.127 0.000 5.090 45 A HA -0.391 3.929 4.320 -0.000 0.000 0.306 45 A C 1.270 178.676 177.584 -0.296 0.000 1.990 45 A CA 2.272 54.210 52.037 -0.165 0.000 0.714 45 A CB -2.414 16.505 19.000 -0.135 0.000 1.281 45 A HN 0.733 nan 8.150 nan 0.000 0.362 46 D N 0.657 120.890 120.400 -0.279 0.000 1.794 46 D HA 0.236 4.876 4.640 -0.000 0.000 0.292 46 D C 1.234 177.282 176.300 -0.421 0.000 1.061 46 D CA 1.183 55.034 54.000 -0.248 0.000 0.940 46 D CB -0.536 40.174 40.800 -0.149 0.000 1.238 46 D HN 0.986 nan 8.370 nan 0.000 0.432 47 N N -1.378 117.164 118.700 -0.263 0.000 2.322 47 N HA -0.040 4.700 4.740 -0.000 0.000 0.186 47 N C 0.561 175.964 175.510 -0.179 0.000 1.037 47 N CA 0.952 53.891 53.050 -0.185 0.000 0.869 47 N CB -0.843 37.612 38.487 -0.053 0.000 1.036 47 N HN 0.520 nan 8.380 nan 0.000 0.439 48 T N -0.881 113.599 114.554 -0.123 0.000 2.791 48 T HA 0.184 4.534 4.350 -0.000 0.000 0.323 48 T C 0.229 174.877 174.700 -0.088 0.000 1.082 48 T CA -0.511 61.558 62.100 -0.052 0.000 1.084 48 T CB 0.471 69.322 68.868 -0.028 0.000 0.992 48 T HN 0.097 nan 8.240 nan 0.000 0.547 49 L N 0.757 121.970 121.223 -0.015 0.000 2.440 49 L HA 0.680 5.020 4.340 -0.000 0.000 0.262 49 L C 0.760 177.482 176.870 -0.246 0.000 1.072 49 L CA -0.249 54.528 54.840 -0.105 0.000 0.798 49 L CB 1.818 43.794 42.059 -0.139 0.000 1.307 49 L HN 1.033 nan 8.230 nan 0.000 0.475 50 T N -0.131 114.120 114.554 -0.505 0.000 2.896 50 T HA 0.622 4.972 4.350 -0.000 0.000 0.297 50 T C -1.417 172.794 174.700 -0.815 0.000 1.108 50 T CA -0.147 61.697 62.100 -0.427 0.000 1.004 50 T CB 1.210 69.953 68.868 -0.207 0.000 1.159 50 T HN 0.120 nan 8.240 nan 0.000 0.499 51 F N 1.001 120.955 119.950 0.007 0.000 2.949 51 F HA 0.561 5.088 4.527 -0.000 0.000 0.376 51 F C 0.605 176.373 175.800 -0.053 0.000 1.205 51 F CA -0.765 57.230 58.000 -0.008 0.000 1.155 51 F CB 1.365 40.377 39.000 0.021 0.000 1.495 51 F HN 0.783 nan 8.300 nan 0.000 0.551 52 G N 1.599 110.394 108.800 -0.008 0.000 2.491 52 G HA2 0.680 4.640 3.960 -0.000 0.000 0.327 52 G HA3 0.680 4.640 3.960 -0.000 0.000 0.327 52 G C -3.086 171.654 174.900 -0.267 0.000 1.189 52 G CA -2.257 42.728 45.100 -0.193 0.000 0.956 52 G HN 0.108 nan 8.290 nan 0.000 0.491 53 P HA 0.138 nan 4.420 nan 0.000 0.270 53 P C -0.035 177.148 177.300 -0.195 0.000 1.242 53 P CA -0.501 62.325 63.100 -0.457 0.000 0.768 53 P CB 0.456 31.618 31.700 -0.898 0.000 0.820 54 R N 4.569 125.029 120.500 -0.066 0.000 2.488 54 R HA -0.019 4.321 4.340 -0.000 0.000 0.317 54 R C -0.198 176.206 176.300 0.174 0.000 0.941 54 R CA 0.592 56.736 56.100 0.073 0.000 1.076 54 R CB -0.585 29.765 30.300 0.083 0.000 0.917 54 R HN 0.514 nan 8.270 nan 0.000 0.407 55 D N 2.712 123.159 120.400 0.078 0.000 2.533 55 D HA 0.002 4.642 4.640 -0.000 0.000 0.236 55 D C 0.869 177.170 176.300 0.001 0.000 1.137 55 D CA 1.380 55.395 54.000 0.025 0.000 0.867 55 D CB 0.379 41.175 40.800 -0.007 0.000 1.170 55 D HN 0.726 nan 8.370 nan 0.000 0.474 56 G N 2.111 110.880 108.800 -0.052 0.000 2.289 56 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.280 56 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.280 56 G C -0.644 174.049 174.900 -0.346 0.000 1.089 56 G CA -0.227 44.767 45.100 -0.177 0.000 0.939 56 G HN 0.546 nan 8.290 nan 0.000 0.499 57 Y N -1.385 118.912 120.300 -0.006 0.000 2.315 57 Y HA 0.516 5.066 4.550 -0.000 0.000 0.324 57 Y C 1.171 177.087 175.900 0.026 0.000 1.062 57 Y CA -0.196 57.908 58.100 0.006 0.000 1.159 57 Y CB 1.503 39.962 38.460 -0.001 0.000 1.145 57 Y HN 0.286 nan 8.280 nan 0.000 0.442 58 A N 1.813 124.742 122.820 0.182 0.000 1.858 58 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 58 A C 1.884 179.561 177.584 0.155 0.000 1.190 58 A CA 2.076 54.196 52.037 0.138 0.000 0.617 58 A CB -0.376 18.682 19.000 0.096 0.000 0.827 58 A HN 0.860 nan 8.150 nan 0.000 0.443 59 D N 0.296 120.789 120.400 0.155 0.000 2.371 59 D HA 0.097 4.737 4.640 -0.000 0.000 0.234 59 D C 0.978 177.350 176.300 0.120 0.000 1.049 59 D CA 0.713 54.784 54.000 0.117 0.000 0.907 59 D CB -0.751 40.099 40.800 0.084 0.000 0.891 59 D HN 0.320 nan 8.370 nan 0.000 0.531 60 G N -0.687 108.208 108.800 0.159 0.000 2.518 60 G HA2 0.100 4.060 3.960 -0.000 0.000 0.284 60 G HA3 0.100 4.060 3.960 -0.000 0.000 0.284 60 G C 0.234 175.276 174.900 0.237 0.000 1.362 60 G CA 0.283 45.459 45.100 0.127 0.000 1.065 60 G HN 0.430 nan 8.290 nan 0.000 0.561 61 W N -2.350 118.972 121.300 0.036 0.000 1.673 61 W HA -0.374 4.286 4.660 -0.000 0.000 0.287 61 W C 2.560 179.086 176.519 0.012 0.000 1.857 61 W CA 2.422 59.785 57.345 0.030 0.000 2.204 61 W CB -1.375 28.103 29.460 0.030 0.000 0.958 61 W HN 0.759 nan 8.180 nan 0.000 0.446 62 A N -1.019 122.008 122.820 0.345 0.000 1.940 62 A HA -0.295 4.025 4.320 -0.000 0.000 0.219 62 A C 1.473 179.120 177.584 0.105 0.000 1.176 62 A CA 2.458 54.594 52.037 0.165 0.000 0.631 62 A CB -0.892 18.163 19.000 0.092 0.000 0.814 62 A HN 0.538 nan 8.150 nan 0.000 0.446 63 Q N -0.519 119.332 119.800 0.086 0.000 2.291 63 Q HA 0.027 4.367 4.340 -0.000 0.000 0.206 63 Q C 1.754 177.757 176.000 0.005 0.000 0.976 63 Q CA 1.684 57.496 55.803 0.015 0.000 0.875 63 Q CB -0.436 28.282 28.738 -0.033 0.000 0.927 63 Q HN 0.617 nan 8.270 nan 0.000 0.450 64 A N -1.513 121.339 122.820 0.054 0.000 2.035 64 A HA 0.299 4.619 4.320 -0.000 0.000 0.208 64 A C 2.146 179.758 177.584 0.048 0.000 1.206 64 A CA 0.641 52.710 52.037 0.053 0.000 0.773 64 A CB -0.723 18.318 19.000 0.067 0.000 0.878 64 A HN 0.435 nan 8.150 nan 0.000 0.469 65 G N -0.345 108.526 108.800 0.119 0.000 2.469 65 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.219 65 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.219 65 G C 1.707 176.588 174.900 -0.033 0.000 1.150 65 G CA 2.055 47.206 45.100 0.086 0.000 0.763 65 G HN 0.514 nan 8.290 nan 0.000 0.561 66 T N 0.845 115.376 114.554 -0.039 0.000 2.674 66 T HA 0.039 4.389 4.350 -0.000 0.000 0.265 66 T C 2.667 177.277 174.700 -0.150 0.000 1.039 66 T CA 2.220 64.275 62.100 -0.075 0.000 1.150 66 T CB -0.532 68.305 68.868 -0.051 0.000 0.864 66 T HN 0.370 nan 8.240 nan 0.000 0.427 67 A N 1.996 124.711 122.820 -0.174 0.000 2.024 67 A HA -0.054 4.266 4.320 -0.000 0.000 0.220 67 A C 2.431 179.614 177.584 -0.669 0.000 1.164 67 A CA 1.460 53.331 52.037 -0.276 0.000 0.643 67 A CB -0.726 18.180 19.000 -0.156 0.000 0.806 67 A HN 0.419 nan 8.150 nan 0.000 0.451 68 R N 0.088 120.156 120.500 -0.720 0.000 2.096 68 R HA -0.118 4.222 4.340 -0.000 0.000 0.229 68 R C 2.358 178.318 176.300 -0.566 0.000 1.134 68 R CA 1.983 57.472 56.100 -1.019 0.000 0.917 68 R CB -1.190 28.909 30.300 -0.334 0.000 0.832 68 R HN 0.438 nan 8.270 nan 0.000 0.430 69 A N 1.805 124.466 122.820 -0.265 0.000 2.019 69 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 69 A C 2.278 179.787 177.584 -0.126 0.000 1.164 69 A CA 0.859 52.815 52.037 -0.134 0.000 0.644 69 A CB -0.489 18.464 19.000 -0.078 0.000 0.805 69 A HN 0.312 nan 8.150 nan 0.000 0.449 70 L N -0.271 120.843 121.223 -0.181 0.000 1.943 70 L HA -0.163 4.177 4.340 -0.000 0.000 0.215 70 L C 2.450 179.273 176.870 -0.079 0.000 1.074 70 L CA 1.865 56.632 54.840 -0.122 0.000 0.759 70 L CB -0.999 40.978 42.059 -0.137 0.000 0.888 70 L HN 0.291 nan 8.230 nan 0.000 0.433 71 L N 0.295 121.445 121.223 -0.121 0.000 2.051 71 L HA -0.297 4.043 4.340 -0.000 0.000 0.214 71 L C 2.467 179.376 176.870 0.065 0.000 1.076 71 L CA 1.863 56.719 54.840 0.027 0.000 0.758 71 L CB -1.707 40.474 42.059 0.203 0.000 0.890 71 L HN 0.536 nan 8.230 nan 0.000 0.433 72 N N 0.279 118.995 118.700 0.026 0.000 2.069 72 N HA -0.207 4.533 4.740 -0.000 0.000 0.191 72 N C 2.010 177.574 175.510 0.091 0.000 1.031 72 N CA 2.021 55.111 53.050 0.067 0.000 0.852 72 N CB 0.079 38.590 38.487 0.040 0.000 1.018 72 N HN 0.487 nan 8.380 nan 0.000 0.423 73 S N 0.233 115.991 115.700 0.097 0.000 2.383 73 S HA -0.144 4.326 4.470 -0.000 0.000 0.229 73 S C 2.209 176.952 174.600 0.238 0.000 1.030 73 S CA 1.242 59.567 58.200 0.209 0.000 1.002 73 S CB -0.453 62.817 63.200 0.116 0.000 0.829 73 S HN 0.325 nan 8.310 nan 0.000 0.467 74 M N 0.977 120.659 119.600 0.137 0.000 2.213 74 M HA -0.001 4.479 4.480 -0.000 0.000 0.263 74 M C 2.160 178.513 176.300 0.088 0.000 1.062 74 M CA 1.008 56.378 55.300 0.117 0.000 1.105 74 M CB -0.470 32.179 32.600 0.082 0.000 1.385 74 M HN 0.230 nan 8.290 nan 0.000 0.417 75 V N 0.170 120.131 119.914 0.078 0.000 2.379 75 V HA -0.193 3.927 4.120 -0.000 0.000 0.245 75 V C 2.190 178.279 176.094 -0.009 0.000 1.044 75 V CA 1.174 63.500 62.300 0.044 0.000 1.036 75 V CB -0.497 31.361 31.823 0.059 0.000 0.664 75 V HN 0.380 nan 8.190 nan 0.000 0.453 76 I N 1.279 121.837 120.570 -0.019 0.000 2.546 76 I HA -0.062 4.108 4.170 -0.000 0.000 0.255 76 I C 2.514 178.389 176.117 -0.404 0.000 1.163 76 I CA 1.708 62.899 61.300 -0.181 0.000 1.457 76 I CB -1.971 35.935 38.000 -0.156 0.000 1.092 76 I HN 0.372 nan 8.210 nan 0.000 0.434 77 G N 1.058 109.738 108.800 -0.201 0.000 2.534 77 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.217 77 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.217 77 G C 1.345 176.194 174.900 -0.085 0.000 1.128 77 G CA 0.898 45.915 45.100 -0.138 0.000 0.784 77 G HN 0.405 nan 8.290 nan 0.000 0.542 78 V N -2.731 117.147 119.914 -0.061 0.000 3.121 78 V HA 0.439 4.559 4.120 -0.000 0.000 0.344 78 V C 1.120 177.180 176.094 -0.056 0.000 1.390 78 V CA 0.613 62.891 62.300 -0.037 0.000 1.177 78 V CB 0.014 31.834 31.823 -0.004 0.000 1.163 78 V HN 0.043 nan 8.190 nan 0.000 0.484 79 T N -0.240 114.252 114.554 -0.102 0.000 3.478 79 T HA 0.261 4.611 4.350 -0.000 0.000 0.223 79 T C 1.381 176.018 174.700 -0.105 0.000 0.958 79 T CA 0.700 62.745 62.100 -0.092 0.000 1.324 79 T CB 0.379 69.189 68.868 -0.097 0.000 1.262 79 T HN 0.401 nan 8.240 nan 0.000 0.379 80 E N 0.254 120.358 120.200 -0.159 0.000 2.256 80 E HA 0.425 4.775 4.350 -0.000 0.000 0.198 80 E C 1.085 177.585 176.600 -0.167 0.000 0.908 80 E CA 0.688 57.004 56.400 -0.140 0.000 0.915 80 E CB 1.040 30.659 29.700 -0.134 0.000 0.890 80 E HN 0.584 nan 8.360 nan 0.000 0.484 81 G N 0.364 108.982 108.800 -0.302 0.000 2.270 81 G HA2 0.076 4.036 3.960 -0.000 0.000 0.268 81 G HA3 0.076 4.036 3.960 -0.000 0.000 0.268 81 G C -1.494 173.104 174.900 -0.503 0.000 1.312 81 G CA -0.803 44.126 45.100 -0.285 0.000 1.050 81 G HN 0.017 nan 8.290 nan 0.000 0.474 82 F N 0.427 120.375 119.950 -0.004 0.000 2.626 82 F HA 0.710 5.237 4.527 -0.000 0.000 0.311 82 F C 1.174 176.970 175.800 -0.007 0.000 1.088 82 F CA 0.171 58.166 58.000 -0.007 0.000 0.949 82 F CB 1.864 40.858 39.000 -0.009 0.000 1.322 82 F HN 0.939 nan 8.300 nan 0.000 0.461 83 T N -0.389 114.323 114.554 0.264 0.000 2.619 83 T HA 0.405 4.755 4.350 -0.000 0.000 0.330 83 T C 0.177 174.932 174.700 0.091 0.000 1.037 83 T CA 0.419 62.593 62.100 0.124 0.000 1.005 83 T CB 1.018 69.935 68.868 0.082 0.000 1.084 83 T HN 0.808 nan 8.240 nan 0.000 0.521 84 K N -0.536 119.900 120.400 0.061 0.000 2.984 84 K HA 0.084 4.404 4.320 -0.000 0.000 0.291 84 K C -0.818 175.827 176.600 0.076 0.000 2.811 84 K CA 0.073 56.399 56.287 0.065 0.000 1.531 84 K CB -0.895 31.645 32.500 0.067 0.000 3.041 84 K HN 1.001 nan 8.250 nan 0.000 0.327 85 K N 2.517 122.959 120.400 0.070 0.000 5.135 85 K HA -0.172 4.148 4.320 -0.000 0.000 0.556 85 K C -0.874 175.792 176.600 0.111 0.000 1.469 85 K CA 0.827 57.159 56.287 0.074 0.000 1.255 85 K CB -1.203 31.332 32.500 0.058 0.000 1.862 85 K HN 0.424 nan 8.250 nan 0.000 0.289 86 L N 3.466 124.749 121.223 0.100 0.000 2.480 86 L HA 0.110 4.450 4.340 -0.000 0.000 0.253 86 L C 0.162 177.075 176.870 0.071 0.000 1.324 86 L CA -0.623 54.284 54.840 0.111 0.000 0.916 86 L CB 1.193 43.321 42.059 0.115 0.000 1.160 86 L HN 0.717 nan 8.230 nan 0.000 0.503 87 Q N 2.389 122.228 119.800 0.064 0.000 2.364 87 Q HA 0.432 4.772 4.340 -0.000 0.000 0.267 87 Q C -0.887 175.139 176.000 0.042 0.000 0.999 87 Q CA -0.402 55.428 55.803 0.045 0.000 0.886 87 Q CB 1.199 29.959 28.738 0.036 0.000 1.243 87 Q HN 0.443 nan 8.270 nan 0.000 0.415 88 L N 0.564 121.813 121.223 0.044 0.000 2.349 88 L HA 0.559 4.899 4.340 -0.000 0.000 0.278 88 L C -0.209 176.666 176.870 0.010 0.000 0.996 88 L CA -0.957 53.921 54.840 0.063 0.000 0.825 88 L CB 1.188 43.323 42.059 0.126 0.000 1.243 88 L HN 0.517 nan 8.230 nan 0.000 0.412 89 V N 1.778 121.659 119.914 -0.056 0.000 4.690 89 V HA 0.763 4.883 4.120 -0.000 0.000 0.267 89 V C 1.288 177.063 176.094 -0.532 0.000 1.088 89 V CA 0.280 62.469 62.300 -0.184 0.000 0.686 89 V CB -0.688 31.047 31.823 -0.146 0.000 1.152 89 V HN 1.378 nan 8.190 nan 0.000 0.353 90 G N -1.124 107.253 108.800 -0.705 0.000 2.825 90 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.684 90 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.684 90 G C -0.064 174.358 174.900 -0.797 0.000 1.528 90 G CA 0.024 44.310 45.100 -1.355 0.000 0.963 90 G HN 1.550 nan 8.290 nan 0.000 0.577 91 V N 0.168 119.846 119.914 -0.394 0.000 2.188 91 V HA 0.486 4.606 4.120 -0.000 0.000 0.155 91 V C 2.488 178.647 176.094 0.108 0.000 0.838 91 V CA 1.677 63.944 62.300 -0.055 0.000 1.237 91 V CB -1.090 30.762 31.823 0.048 0.000 0.748 91 V HN 2.406 nan 8.190 nan 0.000 0.446 92 G N -1.085 107.834 108.800 0.199 0.000 2.990 92 G HA2 0.110 4.070 3.960 -0.000 0.000 0.256 92 G HA3 0.110 4.070 3.960 -0.000 0.000 0.256 92 G C 0.302 175.382 174.900 0.299 0.000 0.798 92 G CA 0.134 45.349 45.100 0.192 0.000 2.012 92 G HN 0.707 nan 8.290 nan 0.000 0.598 93 Y N 0.811 121.116 120.300 0.008 0.000 2.254 93 Y HA 0.130 4.680 4.550 -0.000 0.000 0.274 93 Y C 1.779 177.670 175.900 -0.015 0.000 1.093 93 Y CA 0.104 58.205 58.100 -0.000 0.000 1.105 93 Y CB 0.032 38.495 38.460 0.005 0.000 1.041 93 Y HN 0.535 nan 8.280 nan 0.000 0.489 94 R N 0.526 121.139 120.500 0.187 0.000 3.334 94 R HA -0.177 4.163 4.340 -0.000 0.000 0.654 94 R C -1.044 175.279 176.300 0.038 0.000 0.242 94 R CA 0.325 56.475 56.100 0.083 0.000 2.008 94 R CB -1.570 28.763 30.300 0.055 0.000 0.823 94 R HN 0.393 nan 8.270 nan 0.000 0.638 95 A N -0.403 122.426 122.820 0.015 0.000 2.548 95 A HA 0.954 5.274 4.320 -0.000 0.000 0.262 95 A C 0.162 177.737 177.584 -0.015 0.000 1.271 95 A CA -0.032 51.998 52.037 -0.013 0.000 0.839 95 A CB 1.100 20.095 19.000 -0.008 0.000 1.381 95 A HN 1.649 nan 8.150 nan 0.000 0.468 96 A N -2.648 120.158 122.820 -0.023 0.000 1.594 96 A HA 0.590 4.910 4.320 -0.000 0.000 0.200 96 A C 0.125 177.698 177.584 -0.019 0.000 1.674 96 A CA 0.950 52.975 52.037 -0.019 0.000 1.272 96 A CB -0.503 18.482 19.000 -0.025 0.000 1.157 96 A HN 2.158 nan 8.150 nan 0.000 0.486 97 V N -0.365 119.533 119.914 -0.027 0.000 3.524 97 V HA -0.093 4.027 4.120 -0.000 0.000 0.504 97 V C -0.756 175.325 176.094 -0.022 0.000 0.682 97 V CA 1.269 63.553 62.300 -0.026 0.000 2.055 97 V CB -0.724 31.088 31.823 -0.019 0.000 2.484 97 V HN 0.790 nan 8.190 nan 0.000 0.508 98 K N 2.726 123.112 120.400 -0.024 0.000 3.200 98 K HA 0.547 4.867 4.320 -0.000 0.000 0.179 98 K C 0.634 177.224 176.600 -0.018 0.000 1.153 98 K CA 0.766 57.042 56.287 -0.018 0.000 0.836 98 K CB 0.981 33.471 32.500 -0.018 0.000 1.051 98 K HN 1.737 nan 8.250 nan 0.000 0.594 99 G N 1.771 110.561 108.800 -0.017 0.000 3.909 99 G HA2 -0.413 3.547 3.960 -0.000 0.000 0.218 99 G HA3 -0.413 3.547 3.960 -0.000 0.000 0.218 99 G C 0.676 175.563 174.900 -0.022 0.000 1.404 99 G CA 0.740 45.831 45.100 -0.016 0.000 0.905 99 G HN 0.548 nan 8.290 nan 0.000 0.589 100 N N -0.536 118.146 118.700 -0.030 0.000 1.952 100 N HA 0.126 4.866 4.740 -0.000 0.000 0.231 100 N C 0.625 176.098 175.510 -0.061 0.000 1.378 100 N CA 1.259 54.283 53.050 -0.044 0.000 0.828 100 N CB 0.069 38.533 38.487 -0.038 0.000 1.097 100 N HN 1.385 nan 8.380 nan 0.000 0.476 101 V N 1.170 121.057 119.914 -0.045 0.000 2.339 101 V HA 0.523 4.643 4.120 -0.000 0.000 0.261 101 V C 0.446 176.511 176.094 -0.048 0.000 1.058 101 V CA -0.751 61.522 62.300 -0.045 0.000 0.897 101 V CB 0.254 32.061 31.823 -0.026 0.000 1.052 101 V HN 0.037 nan 8.190 nan 0.000 0.480 102 I N 5.516 126.048 120.570 -0.062 0.000 2.311 102 I HA 0.156 4.326 4.170 -0.000 0.000 0.297 102 I C 0.895 176.966 176.117 -0.075 0.000 1.131 102 I CA 0.107 61.370 61.300 -0.061 0.000 1.289 102 I CB 0.086 38.049 38.000 -0.061 0.000 1.446 102 I HN 0.760 nan 8.210 nan 0.000 0.524 103 N N 8.514 127.173 118.700 -0.068 0.000 2.452 103 N HA 0.172 4.912 4.740 -0.000 0.000 0.266 103 N C -1.218 174.225 175.510 -0.112 0.000 1.209 103 N CA 0.289 53.288 53.050 -0.084 0.000 0.929 103 N CB 0.791 39.244 38.487 -0.057 0.000 1.063 103 N HN 0.519 nan 8.380 nan 0.000 0.472 104 L N 2.047 123.165 121.223 -0.175 0.000 2.362 104 L HA 0.365 4.705 4.340 -0.000 0.000 0.271 104 L C -0.408 176.326 176.870 -0.227 0.000 1.002 104 L CA -0.722 53.990 54.840 -0.215 0.000 0.818 104 L CB 2.090 43.949 42.059 -0.335 0.000 1.298 104 L HN 0.482 nan 8.230 nan 0.000 0.420 105 S N 4.799 120.387 115.700 -0.186 0.000 2.652 105 S HA 0.610 5.080 4.470 -0.000 0.000 0.252 105 S C -0.785 173.679 174.600 -0.227 0.000 1.219 105 S CA -0.596 57.502 58.200 -0.171 0.000 1.151 105 S CB 0.637 63.787 63.200 -0.084 0.000 1.080 105 S HN 0.474 nan 8.310 nan 0.000 0.481 106 L N -0.171 120.835 121.223 -0.361 0.000 2.441 106 L HA 0.907 5.247 4.340 -0.000 0.000 0.270 106 L C 0.877 177.517 176.870 -0.383 0.000 0.973 106 L CA -0.949 53.442 54.840 -0.748 0.000 0.842 106 L CB 0.848 42.214 42.059 -1.156 0.000 1.239 106 L HN 0.651 nan 8.230 nan 0.000 0.406 107 G N 2.193 110.827 108.800 -0.278 0.000 4.982 107 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.351 107 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.351 107 G C 0.224 175.158 174.900 0.056 0.000 1.462 107 G CA 0.840 45.930 45.100 -0.015 0.000 1.248 107 G HN 0.553 nan 8.290 nan 0.000 0.842 108 F N 2.542 122.411 119.950 -0.136 0.000 2.613 108 F HA 0.206 4.733 4.527 -0.000 0.000 0.373 108 F C 2.021 177.810 175.800 -0.019 0.000 1.085 108 F CA 0.817 58.771 58.000 -0.077 0.000 1.309 108 F CB 0.306 39.159 39.000 -0.244 0.000 0.986 108 F HN 0.492 nan 8.300 nan 0.000 0.592 109 S N 2.198 118.069 115.700 0.286 0.000 2.906 109 S HA 0.043 4.513 4.470 -0.000 0.000 0.234 109 S C -0.249 174.543 174.600 0.321 0.000 0.973 109 S CA 0.223 58.560 58.200 0.227 0.000 1.036 109 S CB -1.254 62.034 63.200 0.146 0.000 0.798 109 S HN 0.775 nan 8.310 nan 0.000 0.498 110 H N -2.527 116.593 119.070 0.083 0.000 3.151 110 H HA 0.462 5.018 4.556 -0.000 0.000 0.333 110 H C -3.732 171.594 175.328 -0.003 0.000 1.093 110 H CA -1.992 54.080 56.048 0.039 0.000 1.342 110 H CB -0.377 29.412 29.762 0.045 0.000 1.983 110 H HN -0.043 nan 8.280 nan 0.000 0.503 111 P HA -0.009 nan 4.420 nan 0.000 0.266 111 P C 1.039 178.190 177.300 -0.250 0.000 1.193 111 P CA -0.250 62.748 63.100 -0.170 0.000 0.770 111 P CB 1.238 32.888 31.700 -0.083 0.000 0.836 112 V N 1.404 121.109 119.914 -0.348 0.000 2.278 112 V HA -0.084 4.036 4.120 -0.000 0.000 0.238 112 V C 0.037 175.991 176.094 -0.233 0.000 1.039 112 V CA 1.444 63.500 62.300 -0.407 0.000 1.017 112 V CB -0.964 30.389 31.823 -0.784 0.000 0.657 112 V HN 0.713 nan 8.190 nan 0.000 0.462 113 D N -0.216 120.053 120.400 -0.219 0.000 2.800 113 D HA -0.186 4.454 4.640 -0.000 0.000 0.248 113 D C 0.097 176.386 176.300 -0.018 0.000 1.091 113 D CA 0.640 54.580 54.000 -0.101 0.000 0.746 113 D CB -1.716 39.050 40.800 -0.058 0.000 1.062 113 D HN 0.799 nan 8.370 nan 0.000 0.431 114 H N 1.050 120.022 119.070 -0.164 0.000 2.732 114 H HA 0.150 4.706 4.556 -0.000 0.000 0.351 114 H C 0.704 176.016 175.328 -0.027 0.000 1.090 114 H CA -0.221 55.794 56.048 -0.055 0.000 1.431 114 H CB 0.875 30.631 29.762 -0.010 0.000 1.447 114 H HN 0.086 nan 8.280 nan 0.000 0.582 115 Q N 5.254 125.058 119.800 0.008 0.000 2.290 115 Q HA 0.186 4.526 4.340 -0.000 0.000 0.259 115 Q C -1.282 174.535 176.000 -0.305 0.000 0.941 115 Q CA -1.097 54.631 55.803 -0.126 0.000 0.912 115 Q CB 1.708 30.440 28.738 -0.009 0.000 1.244 115 Q HN 0.410 nan 8.270 nan 0.000 0.441 116 L N 5.451 126.524 121.223 -0.249 0.000 2.410 116 L HA 0.257 4.597 4.340 -0.000 0.000 0.273 116 L C -1.607 175.202 176.870 -0.102 0.000 1.152 116 L CA -0.998 53.718 54.840 -0.205 0.000 0.855 116 L CB -0.351 41.632 42.059 -0.127 0.000 1.129 116 L HN 0.560 nan 8.230 nan 0.000 0.463 117 P HA -0.021 nan 4.420 nan 0.000 0.230 117 P C 0.163 177.454 177.300 -0.014 0.000 1.291 117 P CA 0.813 63.901 63.100 -0.020 0.000 0.702 117 P CB 0.291 31.990 31.700 -0.001 0.000 0.903 118 A N -0.734 122.085 122.820 -0.002 0.000 3.272 118 A HA 0.375 4.695 4.320 -0.000 0.000 0.201 118 A C 1.531 179.117 177.584 0.004 0.000 2.039 118 A CA 0.683 52.721 52.037 0.002 0.000 0.955 118 A CB -1.452 17.552 19.000 0.007 0.000 1.292 118 A HN 0.411 nan 8.150 nan 0.000 0.453 119 G N 0.432 109.239 108.800 0.012 0.000 2.789 119 G HA2 0.421 4.381 3.960 -0.000 0.000 0.281 119 G HA3 0.421 4.381 3.960 -0.000 0.000 0.281 119 G C -0.343 174.572 174.900 0.024 0.000 0.708 119 G CA 0.412 45.523 45.100 0.019 0.000 2.067 119 G HN 0.570 nan 8.290 nan 0.000 0.554 120 I N 0.892 121.470 120.570 0.013 0.000 2.743 120 I HA 0.264 4.434 4.170 -0.000 0.000 0.284 120 I C -1.419 174.696 176.117 -0.002 0.000 1.596 120 I CA -0.182 61.126 61.300 0.014 0.000 1.066 120 I CB 1.635 39.641 38.000 0.010 0.000 1.473 120 I HN 0.156 nan 8.210 nan 0.000 0.428 121 T N 6.392 120.948 114.554 0.004 0.000 2.971 121 T HA 0.827 5.177 4.350 -0.000 0.000 0.304 121 T C -0.127 174.574 174.700 0.001 0.000 1.038 121 T CA -0.192 61.905 62.100 -0.005 0.000 1.007 121 T CB 1.850 70.717 68.868 -0.003 0.000 1.055 121 T HN 0.793 nan 8.240 nan 0.000 0.451 122 A N 2.058 124.873 122.820 -0.007 0.000 2.420 122 A HA 0.981 5.301 4.320 -0.000 0.000 0.291 122 A C -0.318 177.267 177.584 0.000 0.000 1.228 122 A CA -0.527 51.511 52.037 0.001 0.000 0.933 122 A CB 1.125 20.123 19.000 -0.003 0.000 1.428 122 A HN 0.819 nan 8.150 nan 0.000 0.493 123 E N -1.741 118.462 120.200 0.005 0.000 2.389 123 E HA 0.289 4.639 4.350 -0.000 0.000 0.281 123 E C -2.118 174.486 176.600 0.008 0.000 1.072 123 E CA -0.632 55.770 56.400 0.004 0.000 0.845 123 E CB 1.351 31.054 29.700 0.006 0.000 1.239 123 E HN 0.608 nan 8.360 nan 0.000 0.434 124 C N 5.042 124.345 119.300 0.005 0.000 2.146 124 C HA 0.302 4.762 4.460 -0.000 0.000 0.338 124 C C -1.366 173.630 174.990 0.010 0.000 1.074 124 C CA -1.142 57.881 59.018 0.008 0.000 1.527 124 C CB -0.327 27.416 27.740 0.005 0.000 1.915 124 C HN 0.580 nan 8.230 nan 0.000 0.453 125 P HA -0.066 nan 4.420 nan 0.000 0.217 125 P C 0.381 177.687 177.300 0.011 0.000 1.148 125 P CA 1.585 64.692 63.100 0.012 0.000 0.828 125 P CB 0.201 31.910 31.700 0.015 0.000 0.783 126 T N -2.397 112.165 114.554 0.013 0.000 2.896 126 T HA 0.165 4.515 4.350 -0.000 0.000 0.297 126 T C 0.512 175.220 174.700 0.013 0.000 1.108 126 T CA -0.502 61.605 62.100 0.012 0.000 1.004 126 T CB 1.878 70.753 68.868 0.012 0.000 1.159 126 T HN -0.215 nan 8.240 nan 0.000 0.499 127 Q N 1.673 121.481 119.800 0.013 0.000 2.268 127 Q HA -0.134 4.206 4.340 -0.000 0.000 0.210 127 Q C 1.146 177.159 176.000 0.022 0.000 0.988 127 Q CA 1.940 57.752 55.803 0.015 0.000 0.883 127 Q CB -0.249 28.498 28.738 0.015 0.000 0.911 127 Q HN 0.802 nan 8.270 nan 0.000 0.430 128 T N -2.023 112.544 114.554 0.023 0.000 3.350 128 T HA 0.517 4.867 4.350 -0.000 0.000 0.246 128 T C -0.561 174.156 174.700 0.028 0.000 1.284 128 T CA -0.617 61.502 62.100 0.031 0.000 1.329 128 T CB 0.326 69.209 68.868 0.025 0.000 1.033 128 T HN 0.278 nan 8.240 nan 0.000 0.632 129 E N 1.212 121.428 120.200 0.027 0.000 2.380 129 E HA 0.603 4.953 4.350 -0.000 0.000 0.281 129 E C -1.885 174.731 176.600 0.027 0.000 0.999 129 E CA -0.930 55.488 56.400 0.029 0.000 0.800 129 E CB 1.922 31.636 29.700 0.024 0.000 1.228 129 E HN 0.479 nan 8.360 nan 0.000 0.436 130 I N 2.965 123.556 120.570 0.034 0.000 2.607 130 I HA 0.376 4.546 4.170 -0.000 0.000 0.290 130 I C -1.065 175.077 176.117 0.042 0.000 1.129 130 I CA -1.044 60.276 61.300 0.033 0.000 1.042 130 I CB 2.141 40.160 38.000 0.032 0.000 1.242 130 I HN 0.349 nan 8.210 nan 0.000 0.421 131 V N 4.470 124.405 119.914 0.035 0.000 2.488 131 V HA 0.619 4.739 4.120 -0.000 0.000 0.293 131 V C -0.716 175.399 176.094 0.035 0.000 1.027 131 V CA -0.805 61.519 62.300 0.040 0.000 0.862 131 V CB 1.253 33.097 31.823 0.035 0.000 1.008 131 V HN 0.566 nan 8.190 nan 0.000 0.428 132 L N 1.941 123.191 121.223 0.044 0.000 2.275 132 L HA 0.858 5.198 4.340 -0.000 0.000 0.288 132 L C -0.080 176.820 176.870 0.049 0.000 1.046 132 L CA -0.566 54.297 54.840 0.038 0.000 0.805 132 L CB 0.686 42.767 42.059 0.038 0.000 1.193 132 L HN 0.450 nan 8.230 nan 0.000 0.426 133 K N 2.663 123.088 120.400 0.041 0.000 2.234 133 K HA 0.836 5.156 4.320 -0.000 0.000 0.277 133 K C 0.256 176.891 176.600 0.059 0.000 1.038 133 K CA -0.060 56.257 56.287 0.050 0.000 0.888 133 K CB 1.727 34.244 32.500 0.029 0.000 1.091 133 K HN 0.900 nan 8.250 nan 0.000 0.467 134 G N -0.088 108.772 108.800 0.099 0.000 2.866 134 G HA2 0.612 4.572 3.960 -0.000 0.000 0.289 134 G HA3 0.612 4.572 3.960 -0.000 0.000 0.289 134 G C -0.509 174.494 174.900 0.171 0.000 1.396 134 G CA -0.354 44.813 45.100 0.111 0.000 0.848 134 G HN 0.484 nan 8.290 nan 0.000 0.515 135 A N -1.278 121.645 122.820 0.172 0.000 1.999 135 A HA 0.383 4.703 4.320 -0.000 0.000 0.200 135 A C 0.677 178.463 177.584 0.337 0.000 1.363 135 A CA 0.520 52.681 52.037 0.207 0.000 0.844 135 A CB 0.059 19.118 19.000 0.098 0.000 0.954 135 A HN 0.466 nan 8.150 nan 0.000 0.481 136 D N 0.617 121.127 120.400 0.184 0.000 2.338 136 D HA 0.163 4.803 4.640 -0.000 0.000 0.255 136 D C 0.966 177.240 176.300 -0.043 0.000 1.237 136 D CA 0.042 54.100 54.000 0.096 0.000 0.883 136 D CB 1.485 42.309 40.800 0.039 0.000 1.087 136 D HN 0.253 nan 8.370 nan 0.000 0.485 137 K N 3.708 123.953 120.400 -0.258 0.000 2.152 137 K HA -0.198 4.122 4.320 -0.000 0.000 0.206 137 K C 1.577 177.958 176.600 -0.365 0.000 1.048 137 K CA 1.355 57.190 56.287 -0.754 0.000 0.933 137 K CB 0.061 31.989 32.500 -0.953 0.000 0.721 137 K HN 0.357 nan 8.250 nan 0.000 0.447 138 Q N 0.547 120.230 119.800 -0.195 0.000 1.946 138 Q HA -0.094 4.246 4.340 -0.000 0.000 0.199 138 Q C 2.079 178.031 176.000 -0.079 0.000 0.979 138 Q CA 2.053 57.784 55.803 -0.120 0.000 0.834 138 Q CB -0.433 28.261 28.738 -0.074 0.000 0.899 138 Q HN 0.224 nan 8.270 nan 0.000 0.431 139 V N 2.436 122.322 119.914 -0.047 0.000 2.278 139 V HA -0.334 3.786 4.120 -0.000 0.000 0.251 139 V C 2.627 178.715 176.094 -0.010 0.000 1.062 139 V CA 2.221 64.511 62.300 -0.015 0.000 1.038 139 V CB -1.158 30.666 31.823 0.001 0.000 0.646 139 V HN 0.584 nan 8.190 nan 0.000 0.447 140 I N 0.538 121.090 120.570 -0.030 0.000 2.163 140 I HA -0.076 4.094 4.170 -0.000 0.000 0.243 140 I C 2.431 178.543 176.117 -0.008 0.000 1.085 140 I CA 2.285 63.577 61.300 -0.014 0.000 1.347 140 I CB -1.634 36.351 38.000 -0.025 0.000 1.044 140 I HN 0.134 nan 8.210 nan 0.000 0.408 141 G N -0.355 108.410 108.800 -0.058 0.000 2.450 141 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.220 141 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.220 141 G C 1.575 176.500 174.900 0.042 0.000 1.130 141 G CA 1.134 46.211 45.100 -0.039 0.000 0.760 141 G HN 0.525 nan 8.290 nan 0.000 0.557 142 Q N 0.580 120.397 119.800 0.028 0.000 1.941 142 Q HA -0.098 4.242 4.340 -0.000 0.000 0.201 142 Q C 2.807 178.862 176.000 0.092 0.000 0.982 142 Q CA 2.449 58.282 55.803 0.050 0.000 0.839 142 Q CB -0.736 28.020 28.738 0.031 0.000 0.904 142 Q HN 0.447 nan 8.270 nan 0.000 0.427 143 V N -0.824 119.150 119.914 0.100 0.000 2.660 143 V HA -0.214 3.906 4.120 -0.000 0.000 0.257 143 V C 2.023 178.220 176.094 0.172 0.000 1.088 143 V CA 2.017 64.412 62.300 0.158 0.000 1.106 143 V CB -1.675 30.199 31.823 0.085 0.000 0.686 143 V HN 0.420 nan 8.190 nan 0.000 0.481 144 A N 0.595 123.509 122.820 0.157 0.000 1.872 144 A HA 0.257 4.577 4.320 -0.000 0.000 0.214 144 A C 2.491 180.205 177.584 0.217 0.000 1.187 144 A CA 1.934 54.105 52.037 0.223 0.000 0.614 144 A CB -0.976 18.195 19.000 0.284 0.000 0.826 144 A HN 0.917 nan 8.150 nan 0.000 0.442 145 A N 0.009 122.956 122.820 0.212 0.000 1.898 145 A HA -0.147 4.172 4.320 -0.000 0.000 0.216 145 A C 1.736 179.312 177.584 -0.013 0.000 1.181 145 A CA 1.581 53.672 52.037 0.090 0.000 0.620 145 A CB -0.589 18.494 19.000 0.138 0.000 0.819 145 A HN 0.492 nan 8.150 nan 0.000 0.442 146 D N -0.022 120.392 120.400 0.023 0.000 2.190 146 D HA -0.148 4.492 4.640 -0.000 0.000 0.200 146 D C 1.856 178.136 176.300 -0.034 0.000 0.992 146 D CA 1.191 55.150 54.000 -0.069 0.000 0.854 146 D CB -0.100 40.705 40.800 0.009 0.000 0.936 146 D HN 0.462 nan 8.370 nan 0.000 0.462 147 L N 0.545 121.868 121.223 0.168 0.000 2.068 147 L HA -0.124 4.216 4.340 -0.000 0.000 0.204 147 L C 2.468 179.457 176.870 0.199 0.000 1.076 147 L CA 0.851 55.881 54.840 0.317 0.000 0.753 147 L CB -0.168 42.017 42.059 0.211 0.000 0.910 147 L HN -0.025 nan 8.230 nan 0.000 0.439 148 R N 0.880 121.370 120.500 -0.017 0.000 2.235 148 R HA 0.005 4.345 4.340 -0.000 0.000 0.213 148 R C 1.789 178.030 176.300 -0.099 0.000 1.059 148 R CA 1.152 57.179 56.100 -0.122 0.000 0.997 148 R CB -1.134 28.916 30.300 -0.416 0.000 0.884 148 R HN 0.173 nan 8.270 nan 0.000 0.462 149 A N -0.106 122.634 122.820 -0.133 0.000 2.239 149 A HA 0.037 4.357 4.320 -0.000 0.000 0.209 149 A C 0.987 178.442 177.584 -0.214 0.000 1.171 149 A CA 0.329 52.257 52.037 -0.182 0.000 0.768 149 A CB -0.726 18.130 19.000 -0.241 0.000 0.790 149 A HN 0.465 nan 8.150 nan 0.000 0.478 150 Y N -1.889 118.337 120.300 -0.124 0.000 2.544 150 Y HA 0.114 4.664 4.550 -0.000 0.000 0.286 150 Y C 2.414 178.251 175.900 -0.104 0.000 1.141 150 Y CA 1.164 59.152 58.100 -0.187 0.000 1.299 150 Y CB 0.299 38.598 38.460 -0.267 0.000 1.030 150 Y HN 0.318 nan 8.280 nan 0.000 0.543 151 R N -1.526 119.040 120.500 0.110 0.000 3.709 151 R HA 0.234 4.574 4.340 -0.000 0.000 0.111 151 R C -0.631 175.731 176.300 0.103 0.000 0.726 151 R CA -0.123 56.074 56.100 0.162 0.000 1.576 151 R CB 0.434 30.850 30.300 0.194 0.000 1.644 151 R HN -0.054 nan 8.270 nan 0.000 0.456 152 R N -0.202 120.327 120.500 0.049 0.000 1.052 152 R HA -0.105 4.235 4.340 -0.000 0.000 0.427 152 R C -2.795 173.521 176.300 0.027 0.000 1.365 152 R CA 0.567 56.669 56.100 0.004 0.000 1.346 152 R CB -0.966 29.327 30.300 -0.012 0.000 3.713 152 R HN 0.149 nan 8.270 nan 0.000 0.503 153 P HA -0.001 nan 4.420 nan 0.000 0.269 153 P C -0.912 176.386 177.300 -0.002 0.000 1.205 153 P CA 0.221 63.322 63.100 0.002 0.000 0.780 153 P CB 0.414 32.104 31.700 -0.016 0.000 0.858 154 E N 2.677 122.874 120.200 -0.005 0.000 2.155 154 E HA 0.226 4.576 4.350 -0.000 0.000 0.264 154 E C -2.098 174.438 176.600 -0.106 0.000 0.886 154 E CA -2.436 53.953 56.400 -0.017 0.000 0.752 154 E CB 1.058 30.794 29.700 0.060 0.000 1.133 154 E HN 0.212 nan 8.360 nan 0.000 0.414 155 P HA -0.039 nan 4.420 nan 0.000 0.261 155 P C -0.676 176.276 177.300 -0.581 0.000 1.297 155 P CA 1.041 63.877 63.100 -0.440 0.000 0.757 155 P CB -0.189 31.171 31.700 -0.566 0.000 1.149 156 Y N -3.353 116.951 120.300 0.006 0.000 2.540 156 Y HA 0.297 4.847 4.550 -0.000 0.000 0.257 156 Y C 1.865 177.765 175.900 -0.000 0.000 1.090 156 Y CA -0.220 57.882 58.100 0.003 0.000 1.242 156 Y CB 0.677 39.140 38.460 0.004 0.000 1.325 156 Y HN -0.256 nan 8.280 nan 0.000 0.544 157 K N -1.005 119.457 120.400 0.102 0.000 3.019 157 K HA 0.388 4.708 4.320 -0.000 0.000 0.192 157 K C 1.175 177.783 176.600 0.014 0.000 1.680 157 K CA 1.161 57.481 56.287 0.055 0.000 1.375 157 K CB 0.694 33.227 32.500 0.056 0.000 1.968 157 K HN 0.043 nan 8.250 nan 0.000 0.624 158 G N 1.830 110.634 108.800 0.008 0.000 2.194 158 G HA2 -0.303 3.656 3.960 -0.000 0.000 0.236 158 G HA3 -0.303 3.656 3.960 -0.000 0.000 0.236 158 G C -0.430 174.466 174.900 -0.006 0.000 0.987 158 G CA 0.475 45.571 45.100 -0.006 0.000 0.635 158 G HN 0.323 nan 8.290 nan 0.000 0.520 159 K N 0.507 120.897 120.400 -0.017 0.000 2.494 159 K HA 0.453 4.773 4.320 -0.000 0.000 0.273 159 K C 0.744 177.370 176.600 0.042 0.000 0.970 159 K CA 0.261 56.507 56.287 -0.069 0.000 0.963 159 K CB 0.524 32.943 32.500 -0.134 0.000 0.913 159 K HN 1.894 nan 8.250 nan 0.000 0.502 160 G N -0.393 108.457 108.800 0.083 0.000 2.570 160 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.686 160 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.686 160 G C -0.716 174.282 174.900 0.164 0.000 1.257 160 G CA -0.670 44.621 45.100 0.317 0.000 0.846 160 G HN 0.567 nan 8.290 nan 0.000 0.627 161 V N 2.591 122.600 119.914 0.158 0.000 2.452 161 V HA 0.364 4.484 4.120 -0.000 0.000 0.286 161 V C 1.079 177.160 176.094 -0.020 0.000 0.995 161 V CA 1.055 63.394 62.300 0.064 0.000 1.116 161 V CB -0.148 31.703 31.823 0.048 0.000 0.954 161 V HN 1.037 nan 8.190 nan 0.000 0.473 162 R N 4.458 124.940 120.500 -0.030 0.000 2.744 162 R HA 0.338 4.678 4.340 -0.000 0.000 0.279 162 R C -1.332 174.954 176.300 -0.023 0.000 0.977 162 R CA -0.992 55.062 56.100 -0.076 0.000 0.906 162 R CB 0.970 31.262 30.300 -0.014 0.000 1.197 162 R HN 0.359 nan 8.270 nan 0.000 0.463 163 Y N 1.861 122.177 120.300 0.026 0.000 2.770 163 Y HA -0.004 4.546 4.550 -0.000 0.000 0.342 163 Y C 1.795 177.706 175.900 0.017 0.000 1.221 163 Y CA 0.991 59.103 58.100 0.020 0.000 1.560 163 Y CB 0.210 38.677 38.460 0.013 0.000 1.213 163 Y HN 0.887 nan 8.280 nan 0.000 0.525 164 A N 2.645 125.578 122.820 0.189 0.000 2.104 164 A HA -0.264 4.056 4.320 -0.000 0.000 0.223 164 A C 1.252 178.887 177.584 0.085 0.000 1.164 164 A CA 2.083 54.184 52.037 0.106 0.000 0.659 164 A CB -0.384 18.666 19.000 0.085 0.000 0.808 164 A HN 0.722 nan 8.150 nan 0.000 0.465 165 D N -0.836 119.622 120.400 0.096 0.000 3.018 165 D HA 0.243 4.883 4.640 -0.000 0.000 0.331 165 D C 0.299 176.638 176.300 0.065 0.000 1.334 165 D CA -0.233 53.800 54.000 0.054 0.000 0.900 165 D CB 0.192 41.003 40.800 0.018 0.000 1.059 165 D HN 0.486 nan 8.370 nan 0.000 0.498 166 E N -0.413 119.839 120.200 0.087 0.000 2.518 166 E HA 0.326 4.676 4.350 -0.000 0.000 0.241 166 E C 0.389 177.019 176.600 0.050 0.000 0.899 166 E CA -0.489 55.965 56.400 0.089 0.000 0.888 166 E CB 0.416 30.196 29.700 0.134 0.000 1.426 166 E HN -0.020 nan 8.360 nan 0.000 0.401 167 V N -2.346 117.593 119.914 0.042 0.000 2.868 167 V HA 0.292 4.412 4.120 -0.000 0.000 0.227 167 V C 0.909 177.011 176.094 0.014 0.000 1.136 167 V CA 0.357 62.670 62.300 0.022 0.000 1.206 167 V CB -0.852 30.980 31.823 0.016 0.000 0.997 167 V HN 0.502 nan 8.190 nan 0.000 0.505 168 V N 1.897 121.816 119.914 0.008 0.000 5.999 168 V HA -0.224 3.896 4.120 -0.000 0.000 0.275 168 V C 1.628 177.713 176.094 -0.014 0.000 0.606 168 V CA 1.102 63.398 62.300 -0.006 0.000 0.836 168 V CB -2.113 29.708 31.823 -0.003 0.000 0.869 168 V HN 0.703 nan 8.190 nan 0.000 0.497 169 R N 1.615 122.103 120.500 -0.020 0.000 2.082 169 R HA 0.063 4.403 4.340 -0.000 0.000 0.228 169 R C 1.200 177.482 176.300 -0.031 0.000 1.140 169 R CA 1.574 57.662 56.100 -0.021 0.000 0.920 169 R CB -0.131 30.156 30.300 -0.021 0.000 0.828 169 R HN 1.410 nan 8.270 nan 0.000 0.430 170 T N -1.090 113.429 114.554 -0.059 0.000 0.541 170 T HA -0.157 4.193 4.350 -0.000 0.000 0.774 170 T C -0.606 174.066 174.700 -0.046 0.000 0.992 170 T CA 0.410 62.456 62.100 -0.090 0.000 4.077 170 T CB -0.103 68.722 68.868 -0.072 0.000 2.303 170 T HN 0.165 nan 8.240 nan 0.000 0.398 171 K N 2.038 122.413 120.400 -0.041 0.000 2.213 171 K HA 0.522 4.842 4.320 -0.000 0.000 0.254 171 K C 1.331 178.006 176.600 0.124 0.000 1.062 171 K CA -0.290 56.016 56.287 0.031 0.000 0.884 171 K CB 0.844 33.360 32.500 0.027 0.000 1.437 171 K HN 0.964 nan 8.250 nan 0.000 0.464 172 E N 0.489 120.760 120.200 0.118 0.000 4.211 172 E HA 0.422 4.772 4.350 -0.000 0.000 0.578 172 E C -0.175 176.546 176.600 0.201 0.000 0.293 172 E CA -0.578 55.900 56.400 0.131 0.000 3.768 172 E CB 0.015 29.757 29.700 0.069 0.000 2.346 172 E HN 0.508 nan 8.360 nan 0.000 0.307 173 A N -0.596 122.283 122.820 0.098 0.000 2.567 173 A HA 0.338 4.658 4.320 -0.000 0.000 0.291 173 A C -1.325 176.266 177.584 0.012 0.000 1.048 173 A CA -0.723 51.343 52.037 0.048 0.000 0.661 173 A CB 0.974 19.891 19.000 -0.139 0.000 1.288 173 A HN 0.393 nan 8.150 nan 0.000 0.424 174 K N 1.027 121.427 120.400 -0.001 0.000 2.453 174 K HA 0.102 4.422 4.320 -0.000 0.000 0.280 174 K C -0.787 175.802 176.600 -0.017 0.000 1.045 174 K CA 0.485 56.770 56.287 -0.003 0.000 1.059 174 K CB 0.180 32.676 32.500 -0.006 0.000 0.901 174 K HN 0.399 nan 8.250 nan 0.000 0.475 175 K N 4.970 125.365 120.400 -0.008 0.000 2.394 175 K HA 0.297 4.617 4.320 -0.000 0.000 0.260 175 K C -0.938 175.657 176.600 -0.008 0.000 0.967 175 K CA -0.723 55.558 56.287 -0.011 0.000 0.855 175 K CB 1.668 34.165 32.500 -0.006 0.000 1.101 175 K HN 0.684 nan 8.250 nan 0.000 0.433 176 K N 0.000 120.393 120.400 -0.011 0.000 2.780 176 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 176 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 176 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 176 K HN 0.000 nan 8.250 nan 0.000 0.543