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 1vt2_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 0.000 174.640 174.600 0.066 0.000 1.055 1 S CA 0.000 58.303 58.200 0.172 0.000 1.107 1 S CB 0.000 63.225 63.200 0.042 0.000 0.593 2 R N -0.898 119.617 120.500 0.025 0.000 3.943 2 R HA -0.194 4.146 4.340 -0.000 0.000 0.459 2 R C 0.870 177.195 176.300 0.040 0.000 0.939 2 R CA 2.104 58.209 56.100 0.008 0.000 1.515 2 R CB -2.416 27.876 30.300 -0.013 0.000 2.164 2 R HN 1.159 nan 8.270 nan 0.000 0.516 3 V N -5.264 114.695 119.914 0.075 0.000 3.497 3 V HA 0.493 4.613 4.120 -0.000 0.000 0.272 3 V C 1.604 177.774 176.094 0.128 0.000 1.474 3 V CA 0.861 63.212 62.300 0.084 0.000 1.025 3 V CB 0.542 32.410 31.823 0.075 0.000 0.820 3 V HN 0.204 nan 8.190 nan 0.000 0.437 4 A N 0.704 123.627 122.820 0.172 0.000 2.248 4 A HA 0.100 4.420 4.320 -0.000 0.000 0.210 4 A C 2.010 179.725 177.584 0.218 0.000 1.174 4 A CA 1.051 53.233 52.037 0.242 0.000 0.750 4 A CB -0.344 18.849 19.000 0.323 0.000 0.780 4 A HN 0.418 nan 8.150 nan 0.000 0.478 5 K N 0.112 120.600 120.400 0.148 0.000 2.202 5 K HA 0.214 4.534 4.320 -0.000 0.000 0.201 5 K C 1.049 177.678 176.600 0.047 0.000 1.051 5 K CA 0.788 57.131 56.287 0.094 0.000 0.977 5 K CB -0.920 31.621 32.500 0.068 0.000 0.792 5 K HN 0.351 nan 8.250 nan 0.000 0.469 6 A N 3.897 126.751 122.820 0.058 0.000 2.563 6 A HA 0.059 4.379 4.320 -0.000 0.000 0.256 6 A C -1.762 175.832 177.584 0.017 0.000 1.056 6 A CA -0.517 51.543 52.037 0.037 0.000 0.775 6 A CB -0.117 18.916 19.000 0.055 0.000 0.973 6 A HN 0.015 nan 8.150 nan 0.000 0.516 7 P HA 0.226 nan 4.420 nan 0.000 0.253 7 P C 0.822 178.055 177.300 -0.112 0.000 1.260 7 P CA 0.555 63.582 63.100 -0.121 0.000 0.800 7 P CB 0.185 31.808 31.700 -0.127 0.000 1.162 8 V N -4.354 115.547 119.914 -0.022 0.000 0.591 8 V HA -0.294 3.826 4.120 -0.000 0.000 0.092 8 V C 0.461 176.555 176.094 -0.000 0.000 1.814 8 V CA 1.191 63.502 62.300 0.017 0.000 3.395 8 V CB -1.971 29.872 31.823 0.035 0.000 0.682 8 V HN -0.077 nan 8.190 nan 0.000 0.704 9 V N -0.040 119.855 119.914 -0.032 0.000 3.208 9 V HA -0.011 4.109 4.120 -0.000 0.000 0.459 9 V C -0.622 175.475 176.094 0.005 0.000 0.682 9 V CA 0.603 62.889 62.300 -0.024 0.000 1.994 9 V CB -0.642 31.171 31.823 -0.016 0.000 2.461 9 V HN 2.048 nan 8.190 nan 0.000 0.495 10 V N 5.271 125.196 119.914 0.018 0.000 2.588 10 V HA 0.988 5.108 4.120 -0.000 0.000 0.304 10 V C -0.943 175.175 176.094 0.040 0.000 1.042 10 V CA -0.855 61.474 62.300 0.048 0.000 0.877 10 V CB 1.782 33.672 31.823 0.111 0.000 0.996 10 V HN 0.703 nan 8.190 nan 0.000 0.425 11 P HA 0.659 nan 4.420 nan 0.000 0.341 11 P C -0.075 177.238 177.300 0.021 0.000 1.368 11 P CA -0.229 62.882 63.100 0.018 0.000 0.835 11 P CB 0.878 32.583 31.700 0.007 0.000 2.010 12 A N -2.553 120.273 122.820 0.011 0.000 2.252 12 A HA 0.564 4.884 4.320 -0.000 0.000 0.305 12 A C 1.071 178.657 177.584 0.004 0.000 1.097 12 A CA 0.240 52.282 52.037 0.008 0.000 0.849 12 A CB -0.159 18.843 19.000 0.004 0.000 1.142 12 A HN 0.856 nan 8.150 nan 0.000 0.499 13 G N -1.459 107.342 108.800 0.001 0.000 2.417 13 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.233 13 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.233 13 G C 0.808 175.708 174.900 -0.001 0.000 1.103 13 G CA 0.749 45.848 45.100 -0.001 0.000 0.647 13 G HN 2.338 nan 8.290 nan 0.000 0.512 14 V N 0.060 119.976 119.914 0.004 0.000 2.788 14 V HA 0.526 4.646 4.120 -0.000 0.000 0.307 14 V C 1.128 177.215 176.094 -0.012 0.000 1.069 14 V CA 1.324 63.628 62.300 0.007 0.000 1.173 14 V CB 1.455 33.295 31.823 0.028 0.000 0.925 14 V HN 0.426 nan 8.190 nan 0.000 0.492 15 D N 2.707 123.097 120.400 -0.016 0.000 2.355 15 D HA 0.027 4.667 4.640 -0.000 0.000 0.233 15 D C 0.515 176.769 176.300 -0.076 0.000 0.997 15 D CA 1.323 55.301 54.000 -0.036 0.000 0.920 15 D CB 0.161 40.949 40.800 -0.020 0.000 1.063 15 D HN 0.947 nan 8.370 nan 0.000 0.465 16 V N 0.308 120.190 119.914 -0.055 0.000 5.198 16 V HA -0.215 3.905 4.120 -0.000 0.000 0.348 16 V C -0.514 175.526 176.094 -0.091 0.000 0.661 16 V CA 0.567 62.817 62.300 -0.084 0.000 1.358 16 V CB -1.429 30.236 31.823 -0.262 0.000 1.628 16 V HN 0.378 nan 8.190 nan 0.000 0.466 17 K N 4.127 124.507 120.400 -0.033 0.000 2.535 17 K HA 0.669 4.989 4.320 -0.000 0.000 0.253 17 K C -0.679 175.922 176.600 0.001 0.000 0.953 17 K CA -0.557 55.715 56.287 -0.025 0.000 0.863 17 K CB 1.667 34.154 32.500 -0.021 0.000 1.111 17 K HN 0.631 nan 8.250 nan 0.000 0.431 18 I N 4.494 125.068 120.570 0.006 0.000 2.304 18 I HA 0.258 4.428 4.170 -0.000 0.000 0.291 18 I C 0.040 176.164 176.117 0.012 0.000 1.018 18 I CA -0.109 61.204 61.300 0.022 0.000 1.260 18 I CB 0.806 38.829 38.000 0.039 0.000 1.390 18 I HN 0.758 nan 8.210 nan 0.000 0.475 19 N N 4.991 123.698 118.700 0.011 0.000 2.415 19 N HA 0.110 4.850 4.740 -0.000 0.000 0.176 19 N C 1.102 176.616 175.510 0.006 0.000 1.042 19 N CA 0.814 53.868 53.050 0.006 0.000 0.902 19 N CB 0.636 39.126 38.487 0.005 0.000 0.986 19 N HN 0.975 nan 8.380 nan 0.000 0.447 20 G N 0.272 109.078 108.800 0.009 0.000 3.031 20 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.198 20 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.198 20 G C 0.882 175.786 174.900 0.005 0.000 1.242 20 G CA -0.279 44.825 45.100 0.007 0.000 0.878 20 G HN 0.133 nan 8.290 nan 0.000 0.493 21 Q N 0.048 119.850 119.800 0.004 0.000 2.499 21 Q HA 0.384 4.724 4.340 -0.000 0.000 0.213 21 Q C 1.309 177.309 176.000 0.000 0.000 0.929 21 Q CA 1.187 56.991 55.803 0.002 0.000 0.904 21 Q CB 0.778 29.517 28.738 0.002 0.000 1.052 21 Q HN 0.469 nan 8.270 nan 0.000 0.589 22 V N 1.430 121.345 119.914 0.002 0.000 2.863 22 V HA 0.402 4.522 4.120 -0.000 0.000 0.307 22 V C 0.302 176.401 176.094 0.008 0.000 1.061 22 V CA -0.353 61.949 62.300 0.002 0.000 1.024 22 V CB 1.652 33.476 31.823 0.003 0.000 1.049 22 V HN 0.129 nan 8.190 nan 0.000 0.471 23 I N 2.068 122.643 120.570 0.009 0.000 2.582 23 I HA 0.540 4.710 4.170 -0.000 0.000 0.292 23 I C -0.578 175.551 176.117 0.020 0.000 1.066 23 I CA -0.255 61.057 61.300 0.020 0.000 1.053 23 I CB 2.564 40.578 38.000 0.024 0.000 1.241 23 I HN 0.831 nan 8.210 nan 0.000 0.421 24 T N 3.497 118.065 114.554 0.023 0.000 2.928 24 T HA 0.676 5.026 4.350 -0.000 0.000 0.296 24 T C -0.787 173.926 174.700 0.023 0.000 1.000 24 T CA -0.576 61.535 62.100 0.020 0.000 0.989 24 T CB 1.754 70.629 68.868 0.011 0.000 1.005 24 T HN 0.160 nan 8.240 nan 0.000 0.442 25 I N 2.931 123.517 120.570 0.028 0.000 2.382 25 I HA 0.436 4.606 4.170 -0.000 0.000 0.286 25 I C -0.002 176.127 176.117 0.020 0.000 1.002 25 I CA -0.691 60.627 61.300 0.029 0.000 1.135 25 I CB 1.744 39.772 38.000 0.046 0.000 1.288 25 I HN 0.521 nan 8.210 nan 0.000 0.448 26 K N 4.545 124.951 120.400 0.011 0.000 2.156 26 K HA 0.796 5.116 4.320 -0.000 0.000 0.271 26 K C -0.088 176.516 176.600 0.006 0.000 0.995 26 K CA -0.195 56.096 56.287 0.007 0.000 0.890 26 K CB 1.573 34.073 32.500 0.001 0.000 1.073 26 K HN 0.803 nan 8.250 nan 0.000 0.454 27 G N 2.110 110.914 108.800 0.005 0.000 3.085 27 G HA2 0.272 4.232 3.960 -0.000 0.000 0.264 27 G HA3 0.272 4.232 3.960 -0.000 0.000 0.264 27 G C -0.454 174.445 174.900 -0.001 0.000 1.206 27 G CA -0.488 44.612 45.100 0.001 0.000 0.809 27 G HN 0.502 nan 8.290 nan 0.000 0.592 28 K N -0.477 119.920 120.400 -0.005 0.000 2.358 28 K HA 0.245 4.565 4.320 -0.000 0.000 0.197 28 K C 0.678 177.275 176.600 -0.005 0.000 1.025 28 K CA 0.224 56.508 56.287 -0.006 0.000 1.104 28 K CB 0.660 33.155 32.500 -0.009 0.000 0.855 28 K HN 0.268 nan 8.250 nan 0.000 0.531 29 N N 0.158 118.856 118.700 -0.004 0.000 1.941 29 N HA 0.018 4.758 4.740 -0.000 0.000 0.229 29 N C -0.582 174.933 175.510 0.009 0.000 1.397 29 N CA 0.045 53.096 53.050 0.000 0.000 0.824 29 N CB 1.251 39.734 38.487 -0.006 0.000 1.083 29 N HN 0.103 nan 8.380 nan 0.000 0.488 30 G N 0.638 109.444 108.800 0.010 0.000 2.655 30 G HA2 0.242 4.202 3.960 -0.000 0.000 0.334 30 G HA3 0.242 4.202 3.960 -0.000 0.000 0.334 30 G C -0.877 174.033 174.900 0.017 0.000 1.099 30 G CA -0.353 44.758 45.100 0.020 0.000 1.075 30 G HN 0.239 nan 8.290 nan 0.000 0.463 31 E N 2.602 122.811 120.200 0.016 0.000 1.814 31 E HA 0.292 4.642 4.350 -0.000 0.000 0.264 31 E C -0.249 176.359 176.600 0.013 0.000 1.179 31 E CA -0.472 55.935 56.400 0.012 0.000 0.972 31 E CB -0.118 29.588 29.700 0.010 0.000 1.077 31 E HN 0.420 nan 8.360 nan 0.000 0.417 32 L N 2.983 124.214 121.223 0.013 0.000 3.133 32 L HA -0.190 4.150 4.340 -0.000 0.000 0.697 32 L C -0.086 176.795 176.870 0.018 0.000 1.093 32 L CA 1.067 55.915 54.840 0.014 0.000 1.305 32 L CB -1.859 40.206 42.059 0.010 0.000 1.841 32 L HN 0.502 nan 8.230 nan 0.000 0.896 33 T N 0.428 114.996 114.554 0.023 0.000 2.794 33 T HA 0.646 4.996 4.350 -0.000 0.000 0.304 33 T C 0.516 175.231 174.700 0.024 0.000 0.973 33 T CA -1.082 61.035 62.100 0.028 0.000 0.972 33 T CB 0.805 69.697 68.868 0.041 0.000 0.952 33 T HN 0.386 nan 8.240 nan 0.000 0.509 34 R N 2.455 122.966 120.500 0.018 0.000 2.531 34 R HA 0.628 4.968 4.340 -0.000 0.000 0.273 34 R C -0.405 175.901 176.300 0.010 0.000 1.070 34 R CA -0.707 55.400 56.100 0.013 0.000 1.112 34 R CB -0.083 30.223 30.300 0.009 0.000 1.049 34 R HN 0.777 nan 8.270 nan 0.000 0.508 35 T N -0.401 114.156 114.554 0.005 0.000 3.578 35 T HA 0.300 4.650 4.350 -0.000 0.000 0.343 35 T C -0.459 174.235 174.700 -0.009 0.000 1.126 35 T CA -0.982 61.116 62.100 -0.003 0.000 1.092 35 T CB 0.833 69.697 68.868 -0.006 0.000 1.160 35 T HN 0.185 nan 8.240 nan 0.000 0.469 36 L N 2.799 124.016 121.223 -0.011 0.000 2.439 36 L HA 0.580 4.920 4.340 -0.000 0.000 0.261 36 L C 0.699 177.556 176.870 -0.021 0.000 1.153 36 L CA -0.086 54.746 54.840 -0.012 0.000 0.808 36 L CB 0.253 42.307 42.059 -0.008 0.000 1.126 36 L HN 0.687 nan 8.230 nan 0.000 0.460 37 N N -0.555 118.133 118.700 -0.020 0.000 2.741 37 N HA 0.413 5.153 4.740 -0.000 0.000 0.310 37 N C 0.037 175.537 175.510 -0.017 0.000 1.295 37 N CA -0.390 52.643 53.050 -0.028 0.000 0.893 37 N CB 1.395 39.862 38.487 -0.033 0.000 1.247 37 N HN 0.751 nan 8.380 nan 0.000 0.596 38 D N -1.355 119.036 120.400 -0.016 0.000 2.526 38 D HA 0.224 4.864 4.640 -0.000 0.000 0.293 38 D C -0.685 175.624 176.300 0.015 0.000 1.081 38 D CA 0.059 54.059 54.000 -0.000 0.000 0.924 38 D CB 0.569 41.369 40.800 -0.001 0.000 1.498 38 D HN 0.410 nan 8.370 nan 0.000 0.497 39 A N 0.786 123.610 122.820 0.006 0.000 2.364 39 A HA 0.524 4.843 4.320 -0.000 0.000 0.303 39 A C -0.769 176.798 177.584 -0.027 0.000 1.078 39 A CA -0.196 51.852 52.037 0.017 0.000 0.970 39 A CB 0.213 19.269 19.000 0.093 0.000 1.497 39 A HN 0.442 nan 8.150 nan 0.000 0.376 40 V N -0.994 118.890 119.914 -0.050 0.000 3.098 40 V HA 0.887 5.007 4.120 -0.000 0.000 0.310 40 V C -0.297 175.758 176.094 -0.065 0.000 1.515 40 V CA -0.559 61.694 62.300 -0.078 0.000 1.020 40 V CB 1.646 33.422 31.823 -0.079 0.000 1.053 40 V HN 0.812 nan 8.190 nan 0.000 0.476 41 E N 0.387 120.561 120.200 -0.043 0.000 4.170 41 E HA 0.399 4.749 4.350 -0.000 0.000 0.215 41 E C -0.513 176.132 176.600 0.076 0.000 1.119 41 E CA -0.225 56.165 56.400 -0.018 0.000 1.396 41 E CB 1.043 30.697 29.700 -0.077 0.000 1.182 41 E HN 1.084 nan 8.360 nan 0.000 0.438 42 V N 1.937 121.941 119.914 0.149 0.000 2.678 42 V HA 0.022 4.142 4.120 -0.000 0.000 0.304 42 V C -0.727 175.478 176.094 0.185 0.000 1.086 42 V CA 0.877 63.382 62.300 0.342 0.000 1.246 42 V CB 0.199 32.195 31.823 0.289 0.000 0.861 42 V HN 0.372 nan 8.190 nan 0.000 0.491 43 K N 4.338 124.798 120.400 0.100 0.000 2.502 43 K HA 0.372 4.692 4.320 -0.000 0.000 0.257 43 K C -0.293 176.261 176.600 -0.075 0.000 0.938 43 K CA -0.684 55.600 56.287 -0.004 0.000 0.819 43 K CB 2.127 34.600 32.500 -0.046 0.000 1.333 43 K HN 0.842 nan 8.250 nan 0.000 0.434 44 H N 1.040 120.053 119.070 -0.094 0.000 2.855 44 H HA 0.266 4.822 4.556 -0.000 0.000 0.259 44 H C 0.870 176.145 175.328 -0.089 0.000 0.972 44 H CA 1.476 57.463 56.048 -0.101 0.000 1.213 44 H CB 0.714 30.448 29.762 -0.046 0.000 1.451 44 H HN 0.881 nan 8.280 nan 0.000 0.484 45 A N 0.084 122.892 122.820 -0.021 0.000 1.738 45 A HA -0.383 3.937 4.320 -0.000 0.000 0.336 45 A C 1.246 178.859 177.584 0.047 0.000 1.830 45 A CA 2.261 54.276 52.037 -0.037 0.000 1.071 45 A CB -1.687 17.242 19.000 -0.119 0.000 1.468 45 A HN 0.547 nan 8.150 nan 0.000 0.710 46 D N -3.982 116.443 120.400 0.041 0.000 2.020 46 D HA 0.094 4.734 4.640 -0.000 0.000 0.321 46 D C 0.074 176.473 176.300 0.165 0.000 1.334 46 D CA 0.512 54.610 54.000 0.162 0.000 1.243 46 D CB -0.365 40.469 40.800 0.058 0.000 2.339 46 D HN 0.442 nan 8.370 nan 0.000 0.357 47 N N 0.813 119.487 118.700 -0.044 0.000 2.291 47 N HA 0.147 4.887 4.740 -0.000 0.000 0.244 47 N C 0.258 175.646 175.510 -0.204 0.000 1.216 47 N CA 0.368 53.390 53.050 -0.046 0.000 0.879 47 N CB 2.025 40.504 38.487 -0.012 0.000 1.167 47 N HN 0.365 nan 8.380 nan 0.000 0.515 48 T N -2.365 111.903 114.554 -0.477 0.000 2.538 48 T HA 0.649 4.999 4.350 -0.000 0.000 0.216 48 T C -0.942 173.344 174.700 -0.691 0.000 0.763 48 T CA -0.569 61.273 62.100 -0.430 0.000 1.313 48 T CB 1.400 70.107 68.868 -0.269 0.000 1.592 48 T HN -0.107 nan 8.240 nan 0.000 0.466 49 L N 0.802 121.740 121.223 -0.475 0.000 3.996 49 L HA 0.414 4.754 4.340 -0.000 0.000 0.218 49 L C -1.464 174.998 176.870 -0.680 0.000 1.038 49 L CA 0.119 54.667 54.840 -0.485 0.000 1.412 49 L CB 0.240 42.136 42.059 -0.272 0.000 1.786 49 L HN 0.961 nan 8.230 nan 0.000 0.734 50 T N 3.352 117.530 114.554 -0.627 0.000 2.829 50 T HA 0.785 5.135 4.350 -0.000 0.000 0.280 50 T C -0.253 174.079 174.700 -0.614 0.000 0.999 50 T CA -0.106 61.615 62.100 -0.632 0.000 0.983 50 T CB 1.047 69.768 68.868 -0.245 0.000 0.968 50 T HN 0.242 nan 8.240 nan 0.000 0.446 51 F N 0.270 120.221 119.950 0.002 0.000 2.629 51 F HA 0.935 5.462 4.527 -0.000 0.000 0.386 51 F C 1.032 176.795 175.800 -0.063 0.000 1.135 51 F CA -0.902 57.083 58.000 -0.026 0.000 1.116 51 F CB 0.977 39.963 39.000 -0.023 0.000 1.426 51 F HN 0.791 nan 8.300 nan 0.000 0.501 52 G N -1.133 107.713 108.800 0.077 0.000 2.606 52 G HA2 0.590 4.550 3.960 -0.000 0.000 0.300 52 G HA3 0.590 4.550 3.960 -0.000 0.000 0.300 52 G C -3.243 171.456 174.900 -0.334 0.000 1.360 52 G CA -1.190 43.772 45.100 -0.230 0.000 0.783 52 G HN 0.342 nan 8.290 nan 0.000 0.484 53 P HA 0.517 nan 4.420 nan 0.000 0.344 53 P C -0.586 176.494 177.300 -0.367 0.000 1.321 53 P CA -0.362 62.429 63.100 -0.515 0.000 0.773 53 P CB 1.233 32.438 31.700 -0.825 0.000 1.723 54 R N -2.237 118.067 120.500 -0.327 0.000 2.831 54 R HA 0.299 4.639 4.340 -0.000 0.000 0.266 54 R C -0.560 175.534 176.300 -0.344 0.000 1.051 54 R CA -0.803 55.091 56.100 -0.343 0.000 0.943 54 R CB 0.424 30.471 30.300 -0.422 0.000 1.228 54 R HN 0.404 nan 8.270 nan 0.000 0.467 55 D N 0.898 121.067 120.400 -0.386 0.000 2.349 55 D HA 0.055 4.695 4.640 -0.000 0.000 0.266 55 D C 0.447 176.654 176.300 -0.155 0.000 1.293 55 D CA 1.130 54.991 54.000 -0.232 0.000 0.926 55 D CB 0.362 41.060 40.800 -0.171 0.000 1.090 55 D HN 0.715 nan 8.370 nan 0.000 0.502 56 G N 3.678 112.493 108.800 0.025 0.000 2.338 56 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.296 56 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.296 56 G C -0.100 175.047 174.900 0.412 0.000 1.040 56 G CA 0.453 45.657 45.100 0.174 0.000 1.004 56 G HN 0.621 nan 8.290 nan 0.000 0.509 57 Y N -0.712 119.592 120.300 0.007 0.000 3.012 57 Y HA 0.668 5.218 4.550 -0.000 0.000 0.324 57 Y C 1.049 176.956 175.900 0.011 0.000 1.342 57 Y CA -0.952 57.149 58.100 0.001 0.000 1.076 57 Y CB 0.980 39.430 38.460 -0.017 0.000 1.372 57 Y HN 0.426 nan 8.280 nan 0.000 0.688 58 A N 1.051 123.972 122.820 0.169 0.000 2.331 58 A HA 0.235 4.555 4.320 -0.000 0.000 0.283 58 A C -0.738 176.899 177.584 0.089 0.000 1.142 58 A CA -0.321 51.765 52.037 0.082 0.000 0.812 58 A CB -0.548 18.468 19.000 0.027 0.000 1.074 58 A HN 0.812 nan 8.150 nan 0.000 0.497 59 D N 1.148 121.598 120.400 0.083 0.000 2.956 59 D HA -0.059 4.581 4.640 -0.000 0.000 0.206 59 D C 0.427 176.788 176.300 0.102 0.000 1.269 59 D CA 1.149 55.205 54.000 0.093 0.000 0.694 59 D CB -1.710 39.130 40.800 0.067 0.000 0.910 59 D HN 0.806 nan 8.370 nan 0.000 0.389 60 G N -1.579 107.296 108.800 0.124 0.000 2.599 60 G HA2 0.351 4.311 3.960 -0.000 0.000 0.264 60 G HA3 0.351 4.311 3.960 -0.000 0.000 0.264 60 G C 0.567 175.581 174.900 0.190 0.000 1.200 60 G CA -0.222 44.899 45.100 0.035 0.000 0.896 60 G HN 0.494 nan 8.290 nan 0.000 0.536 61 W N -1.131 120.188 121.300 0.032 0.000 0.780 61 W HA -0.352 4.308 4.660 -0.000 0.000 0.218 61 W C 2.261 178.797 176.519 0.028 0.000 0.920 61 W CA 2.183 59.549 57.345 0.034 0.000 0.350 61 W CB -1.583 27.895 29.460 0.030 0.000 1.913 61 W HN 0.769 nan 8.180 nan 0.000 1.375 62 A N -0.698 122.274 122.820 0.253 0.000 2.066 62 A HA -0.080 4.240 4.320 -0.000 0.000 0.218 62 A C 1.729 179.361 177.584 0.080 0.000 1.157 62 A CA 1.954 54.077 52.037 0.142 0.000 0.670 62 A CB -0.528 18.541 19.000 0.116 0.000 0.804 62 A HN 0.452 nan 8.150 nan 0.000 0.453 63 Q N -0.855 118.979 119.800 0.058 0.000 2.432 63 Q HA 0.282 4.622 4.340 -0.000 0.000 0.205 63 Q C 1.652 177.637 176.000 -0.026 0.000 0.945 63 Q CA 1.168 56.975 55.803 0.007 0.000 0.924 63 Q CB -0.226 28.509 28.738 -0.004 0.000 1.016 63 Q HN 0.540 nan 8.270 nan 0.000 0.503 64 A N -1.157 121.667 122.820 0.006 0.000 2.014 64 A HA 0.276 4.596 4.320 -0.000 0.000 0.210 64 A C 2.046 179.657 177.584 0.045 0.000 1.188 64 A CA 0.688 52.725 52.037 -0.001 0.000 0.731 64 A CB -0.549 18.474 19.000 0.039 0.000 0.858 64 A HN 0.444 nan 8.150 nan 0.000 0.464 65 G N -0.021 108.835 108.800 0.093 0.000 2.422 65 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.218 65 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.218 65 G C 1.726 176.653 174.900 0.044 0.000 1.140 65 G CA 2.024 47.182 45.100 0.097 0.000 0.775 65 G HN 0.623 nan 8.290 nan 0.000 0.545 66 T N -0.737 113.823 114.554 0.010 0.000 2.809 66 T HA 0.220 4.570 4.350 -0.000 0.000 0.260 66 T C 2.634 177.295 174.700 -0.065 0.000 1.039 66 T CA 1.704 63.795 62.100 -0.015 0.000 1.141 66 T CB -0.543 68.315 68.868 -0.017 0.000 0.869 66 T HN 0.317 nan 8.240 nan 0.000 0.437 67 A N 2.458 125.199 122.820 -0.132 0.000 1.903 67 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 67 A C 2.573 179.946 177.584 -0.350 0.000 1.191 67 A CA 2.072 53.942 52.037 -0.278 0.000 0.638 67 A CB -0.929 17.823 19.000 -0.413 0.000 0.823 67 A HN 0.470 nan 8.150 nan 0.000 0.451 68 R N -0.215 120.134 120.500 -0.252 0.000 2.081 68 R HA -0.085 4.255 4.340 -0.000 0.000 0.235 68 R C 2.327 178.671 176.300 0.074 0.000 1.131 68 R CA 1.675 57.797 56.100 0.037 0.000 0.960 68 R CB -0.791 29.697 30.300 0.312 0.000 0.856 68 R HN 0.460 nan 8.270 nan 0.000 0.436 69 A N 1.280 124.124 122.820 0.040 0.000 1.940 69 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 69 A C 2.186 179.796 177.584 0.044 0.000 1.176 69 A CA 1.755 53.822 52.037 0.049 0.000 0.631 69 A CB -0.406 18.614 19.000 0.033 0.000 0.814 69 A HN 0.424 nan 8.150 nan 0.000 0.446 70 L N -3.068 118.159 121.223 0.007 0.000 2.168 70 L HA 0.212 4.552 4.340 -0.000 0.000 0.203 70 L C 2.032 178.923 176.870 0.035 0.000 1.078 70 L CA 0.912 55.760 54.840 0.013 0.000 0.780 70 L CB -0.821 41.226 42.059 -0.020 0.000 0.939 70 L HN 0.154 nan 8.230 nan 0.000 0.451 71 L N 1.484 122.707 121.223 -0.001 0.000 2.017 71 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 71 L C 2.635 179.580 176.870 0.126 0.000 1.073 71 L CA 2.311 57.177 54.840 0.044 0.000 0.745 71 L CB -1.170 40.877 42.059 -0.020 0.000 0.894 71 L HN 0.794 nan 8.230 nan 0.000 0.432 72 N N -0.073 118.716 118.700 0.148 0.000 2.058 72 N HA -0.218 4.522 4.740 -0.000 0.000 0.191 72 N C 1.738 177.324 175.510 0.126 0.000 1.037 72 N CA 2.371 55.510 53.050 0.148 0.000 0.848 72 N CB -0.322 38.253 38.487 0.147 0.000 1.021 72 N HN 0.456 nan 8.380 nan 0.000 0.422 73 S N 0.620 116.412 115.700 0.154 0.000 2.399 73 S HA -0.136 4.334 4.470 -0.000 0.000 0.231 73 S C 2.297 177.055 174.600 0.265 0.000 1.022 73 S CA 0.990 59.341 58.200 0.252 0.000 0.983 73 S CB -0.573 62.815 63.200 0.313 0.000 0.803 73 S HN 0.351 nan 8.310 nan 0.000 0.480 74 M N 1.053 120.769 119.600 0.192 0.000 2.080 74 M HA -0.083 4.397 4.480 -0.000 0.000 0.260 74 M C 2.019 178.376 176.300 0.094 0.000 1.068 74 M CA 1.629 57.024 55.300 0.159 0.000 1.109 74 M CB -0.352 32.312 32.600 0.107 0.000 1.342 74 M HN 0.280 nan 8.290 nan 0.000 0.405 75 V N 0.262 120.222 119.914 0.078 0.000 2.809 75 V HA -0.192 3.928 4.120 -0.000 0.000 0.256 75 V C 1.899 177.986 176.094 -0.012 0.000 1.080 75 V CA 0.883 63.209 62.300 0.044 0.000 1.102 75 V CB -0.508 31.357 31.823 0.069 0.000 0.705 75 V HN 0.442 nan 8.190 nan 0.000 0.475 76 I N 0.589 121.133 120.570 -0.044 0.000 3.684 76 I HA 0.088 4.258 4.170 -0.000 0.000 0.304 76 I C 1.989 177.891 176.117 -0.358 0.000 1.278 76 I CA 1.218 62.421 61.300 -0.161 0.000 1.272 76 I CB -0.939 36.970 38.000 -0.151 0.000 1.029 76 I HN 0.371 nan 8.210 nan 0.000 0.458 77 G N 0.604 109.253 108.800 -0.253 0.000 2.781 77 G HA2 0.068 4.028 3.960 -0.000 0.000 0.208 77 G HA3 0.068 4.028 3.960 -0.000 0.000 0.208 77 G C 1.504 176.355 174.900 -0.082 0.000 1.099 77 G CA 0.666 45.601 45.100 -0.274 0.000 0.776 77 G HN 0.264 nan 8.290 nan 0.000 0.532 78 V N -0.449 119.444 119.914 -0.035 0.000 2.951 78 V HA 0.175 4.295 4.120 -0.000 0.000 0.255 78 V C 1.358 177.437 176.094 -0.024 0.000 1.088 78 V CA 1.799 64.094 62.300 -0.008 0.000 1.109 78 V CB -0.430 31.400 31.823 0.012 0.000 0.724 78 V HN 0.304 nan 8.190 nan 0.000 0.471 79 T N -2.949 111.577 114.554 -0.047 0.000 3.630 79 T HA 0.571 4.921 4.350 -0.000 0.000 0.238 79 T C 0.201 174.860 174.700 -0.068 0.000 1.195 79 T CA -0.027 62.047 62.100 -0.044 0.000 1.433 79 T CB 0.844 69.696 68.868 -0.027 0.000 0.940 79 T HN 0.448 nan 8.240 nan 0.000 0.641 80 E N 0.608 120.754 120.200 -0.090 0.000 2.324 80 E HA 0.311 4.661 4.350 -0.000 0.000 0.279 80 E C 0.253 176.788 176.600 -0.108 0.000 1.081 80 E CA 0.840 57.176 56.400 -0.107 0.000 2.045 80 E CB 0.688 30.294 29.700 -0.157 0.000 2.820 80 E HN 1.009 nan 8.360 nan 0.000 1.085 81 G N 1.307 110.003 108.800 -0.172 0.000 2.592 81 G HA2 0.063 4.023 3.960 -0.000 0.000 0.685 81 G HA3 0.063 4.023 3.960 -0.000 0.000 0.685 81 G C -1.046 173.751 174.900 -0.171 0.000 1.278 81 G CA -0.277 44.757 45.100 -0.110 0.000 0.822 81 G HN 0.025 nan 8.290 nan 0.000 0.652 82 F N 1.073 121.029 119.950 0.010 0.000 2.411 82 F HA 0.729 5.256 4.527 -0.000 0.000 0.324 82 F C 1.904 177.709 175.800 0.009 0.000 1.086 82 F CA 0.379 58.385 58.000 0.010 0.000 1.028 82 F CB 1.425 40.432 39.000 0.011 0.000 1.284 82 F HN 0.874 nan 8.300 nan 0.000 0.501 83 T N -0.064 114.680 114.554 0.315 0.000 3.193 83 T HA 0.370 4.720 4.350 -0.000 0.000 0.407 83 T C -0.618 174.150 174.700 0.114 0.000 1.146 83 T CA -0.342 61.851 62.100 0.155 0.000 1.085 83 T CB 0.308 69.247 68.868 0.118 0.000 1.424 83 T HN 0.657 nan 8.240 nan 0.000 0.521 84 K N -0.504 119.941 120.400 0.076 0.000 2.960 84 K HA 0.383 4.703 4.320 -0.000 0.000 0.296 84 K C -2.018 174.623 176.600 0.068 0.000 1.092 84 K CA -1.070 55.261 56.287 0.073 0.000 0.847 84 K CB 0.895 33.437 32.500 0.069 0.000 1.458 84 K HN 1.276 nan 8.250 nan 0.000 0.359 85 K N -0.170 120.290 120.400 0.100 0.000 3.189 85 K HA 0.348 4.668 4.320 -0.000 0.000 0.368 85 K C -1.721 175.004 176.600 0.209 0.000 1.185 85 K CA -0.947 55.411 56.287 0.118 0.000 0.941 85 K CB 0.178 32.725 32.500 0.078 0.000 1.325 85 K HN 0.508 nan 8.250 nan 0.000 0.411 86 L N 1.942 123.270 121.223 0.175 0.000 2.447 86 L HA 0.037 4.377 4.340 -0.000 0.000 0.250 86 L C -0.807 176.122 176.870 0.098 0.000 1.275 86 L CA -0.405 54.526 54.840 0.151 0.000 0.860 86 L CB 1.284 43.384 42.059 0.067 0.000 1.024 86 L HN 0.783 nan 8.230 nan 0.000 0.574 87 Q N 1.426 121.294 119.800 0.114 0.000 2.368 87 Q HA 0.733 5.073 4.340 -0.000 0.000 0.237 87 Q C -0.778 175.269 176.000 0.078 0.000 0.987 87 Q CA -0.640 55.213 55.803 0.083 0.000 0.896 87 Q CB 1.920 30.702 28.738 0.073 0.000 1.241 87 Q HN 0.329 nan 8.270 nan 0.000 0.485 88 L N -1.318 119.951 121.223 0.076 0.000 2.409 88 L HA 0.866 5.206 4.340 -0.000 0.000 0.255 88 L C -1.309 175.589 176.870 0.045 0.000 1.027 88 L CA -1.127 53.771 54.840 0.097 0.000 0.834 88 L CB 1.729 43.892 42.059 0.174 0.000 1.426 88 L HN 0.490 nan 8.230 nan 0.000 0.411 89 V N -0.274 119.644 119.914 0.006 0.000 2.808 89 V HA 1.011 5.131 4.120 -0.000 0.000 0.308 89 V C 0.308 176.095 176.094 -0.512 0.000 1.099 89 V CA 0.490 62.692 62.300 -0.163 0.000 0.920 89 V CB 0.683 32.458 31.823 -0.080 0.000 1.014 89 V HN 1.406 nan 8.190 nan 0.000 0.425 90 G N 2.787 111.108 108.800 -0.797 0.000 2.458 90 G HA2 0.386 4.346 3.960 -0.000 0.000 0.066 90 G HA3 0.386 4.346 3.960 -0.000 0.000 0.066 90 G C -0.238 174.172 174.900 -0.817 0.000 0.986 90 G CA 0.831 45.202 45.100 -1.215 0.000 1.131 90 G HN 1.327 nan 8.290 nan 0.000 0.453 91 V N -2.017 117.436 119.914 -0.769 0.000 6.561 91 V HA 0.779 4.899 4.120 -0.000 0.000 0.157 91 V C 2.466 178.721 176.094 0.270 0.000 1.389 91 V CA 1.306 63.572 62.300 -0.056 0.000 1.058 91 V CB -0.165 31.708 31.823 0.084 0.000 2.168 91 V HN 1.873 nan 8.190 nan 0.000 0.310 92 G N -0.683 108.319 108.800 0.336 0.000 2.626 92 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.224 92 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.224 92 G C 0.614 175.688 174.900 0.291 0.000 1.095 92 G CA 1.265 46.510 45.100 0.242 0.000 0.738 92 G HN 0.741 nan 8.290 nan 0.000 0.600 93 Y N 1.850 122.169 120.300 0.031 0.000 2.585 93 Y HA -0.172 4.378 4.550 -0.000 0.000 0.413 93 Y C 1.654 177.577 175.900 0.038 0.000 1.201 93 Y CA 0.268 58.394 58.100 0.043 0.000 1.634 93 Y CB -0.337 38.145 38.460 0.038 0.000 1.116 93 Y HN 0.431 nan 8.280 nan 0.000 0.474 94 R N 2.546 123.128 120.500 0.137 0.000 2.948 94 R HA 0.958 5.298 4.340 -0.000 0.000 0.216 94 R C -0.735 175.612 176.300 0.077 0.000 1.557 94 R CA -0.687 55.470 56.100 0.094 0.000 0.970 94 R CB 1.130 31.469 30.300 0.065 0.000 2.255 94 R HN 0.510 nan 8.270 nan 0.000 0.527 95 A N -0.977 121.876 122.820 0.056 0.000 1.482 95 A HA 0.435 4.755 4.320 -0.000 0.000 0.243 95 A C -0.211 177.394 177.584 0.034 0.000 1.280 95 A CA -0.075 51.989 52.037 0.045 0.000 1.073 95 A CB -0.010 19.020 19.000 0.049 0.000 0.937 95 A HN 0.841 nan 8.150 nan 0.000 0.497 96 A N 1.321 124.158 122.820 0.029 0.000 2.021 96 A HA 0.424 4.744 4.320 -0.000 0.000 0.216 96 A C 1.509 179.102 177.584 0.016 0.000 1.163 96 A CA 1.314 53.364 52.037 0.022 0.000 0.676 96 A CB -0.911 18.101 19.000 0.021 0.000 0.818 96 A HN 2.346 nan 8.150 nan 0.000 0.453 97 V N -1.530 118.392 119.914 0.013 0.000 5.827 97 V HA -0.259 3.861 4.120 -0.000 0.000 0.194 97 V C -0.189 175.906 176.094 0.003 0.000 0.697 97 V CA 1.461 63.764 62.300 0.005 0.000 0.531 97 V CB -2.486 29.341 31.823 0.007 0.000 0.266 97 V HN 0.498 nan 8.190 nan 0.000 0.447 98 K N 3.158 123.558 120.400 0.000 0.000 2.502 98 K HA 0.496 4.816 4.320 -0.000 0.000 0.244 98 K C 1.526 178.124 176.600 -0.005 0.000 1.249 98 K CA 0.304 56.592 56.287 0.000 0.000 1.193 98 K CB 0.337 32.838 32.500 0.002 0.000 1.674 98 K HN 1.304 nan 8.250 nan 0.000 0.302 99 G N 2.476 111.273 108.800 -0.005 0.000 5.155 99 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.239 99 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.239 99 G C 0.686 175.576 174.900 -0.016 0.000 1.409 99 G CA 0.509 45.604 45.100 -0.008 0.000 0.927 99 G HN 0.604 nan 8.290 nan 0.000 0.710 100 N N 0.210 118.897 118.700 -0.022 0.000 2.168 100 N HA 0.205 4.945 4.740 -0.000 0.000 0.216 100 N C 0.457 175.936 175.510 -0.052 0.000 1.259 100 N CA 1.045 54.072 53.050 -0.039 0.000 0.902 100 N CB 0.406 38.872 38.487 -0.035 0.000 1.079 100 N HN 0.855 nan 8.380 nan 0.000 0.507 101 V N 2.581 122.476 119.914 -0.032 0.000 2.389 101 V HA 0.388 4.508 4.120 -0.000 0.000 0.264 101 V C 0.434 176.515 176.094 -0.022 0.000 1.049 101 V CA -0.479 61.805 62.300 -0.027 0.000 0.932 101 V CB 0.329 32.147 31.823 -0.009 0.000 1.011 101 V HN 0.065 nan 8.190 nan 0.000 0.475 102 I N 4.876 125.427 120.570 -0.031 0.000 2.412 102 I HA 0.526 4.696 4.170 -0.000 0.000 0.296 102 I C -0.297 175.837 176.117 0.028 0.000 0.987 102 I CA -0.334 60.961 61.300 -0.009 0.000 1.180 102 I CB 1.685 39.668 38.000 -0.029 0.000 1.340 102 I HN 0.605 nan 8.210 nan 0.000 0.455 103 N N 6.157 124.877 118.700 0.034 0.000 2.287 103 N HA 0.757 5.497 4.740 -0.000 0.000 0.289 103 N C -1.570 173.967 175.510 0.044 0.000 1.066 103 N CA -0.572 52.504 53.050 0.044 0.000 0.841 103 N CB 2.454 40.962 38.487 0.033 0.000 1.599 103 N HN 0.395 nan 8.380 nan 0.000 0.476 104 L N 0.112 121.362 121.223 0.044 0.000 2.434 104 L HA 0.657 4.997 4.340 -0.000 0.000 0.260 104 L C -0.602 176.269 176.870 0.003 0.000 0.983 104 L CA -0.876 53.982 54.840 0.031 0.000 0.820 104 L CB 2.242 44.324 42.059 0.039 0.000 1.361 104 L HN 0.463 nan 8.230 nan 0.000 0.410 105 S N 2.608 118.292 115.700 -0.027 0.000 2.406 105 S HA 0.531 5.001 4.470 -0.000 0.000 0.224 105 S C -0.297 174.148 174.600 -0.259 0.000 1.426 105 S CA -0.542 57.628 58.200 -0.051 0.000 1.179 105 S CB -0.041 63.161 63.200 0.003 0.000 1.042 105 S HN 0.557 nan 8.310 nan 0.000 0.479 106 L N 3.646 124.704 121.223 -0.276 0.000 3.073 106 L HA 0.483 4.823 4.340 -0.000 0.000 0.242 106 L C 1.450 177.950 176.870 -0.617 0.000 1.317 106 L CA -0.268 54.068 54.840 -0.840 0.000 1.081 106 L CB -0.242 41.557 42.059 -0.434 0.000 1.456 106 L HN 0.834 nan 8.230 nan 0.000 0.525 107 G N -0.623 107.945 108.800 -0.387 0.000 2.175 107 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.244 107 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.244 107 G C 0.095 174.716 174.900 -0.465 0.000 0.982 107 G CA -0.308 44.568 45.100 -0.373 0.000 0.641 107 G HN 0.263 nan 8.290 nan 0.000 0.527 108 F N 0.971 120.800 119.950 -0.203 0.000 2.364 108 F HA 0.587 5.114 4.527 0.000 0.000 0.316 108 F C 1.911 177.574 175.800 -0.228 0.000 1.133 108 F CA 0.024 57.859 58.000 -0.275 0.000 1.051 108 F CB 0.864 39.554 39.000 -0.516 0.000 1.342 108 F HN 0.096 nan 8.300 nan 0.000 0.507 109 S N -1.186 114.500 115.700 -0.023 0.000 2.398 109 S HA 0.001 4.471 4.470 -0.000 0.000 0.220 109 S C 0.567 175.184 174.600 0.029 0.000 1.046 109 S CA 0.150 58.370 58.200 0.032 0.000 0.953 109 S CB -0.814 62.457 63.200 0.118 0.000 0.856 109 S HN 0.626 nan 8.310 nan 0.000 0.506 110 H N 2.995 122.089 119.070 0.039 0.000 2.546 110 H HA 0.652 5.208 4.556 -0.000 0.000 0.365 110 H C -2.754 172.555 175.328 -0.032 0.000 1.220 110 H CA -1.949 54.089 56.048 -0.016 0.000 1.386 110 H CB -0.551 29.173 29.762 -0.063 0.000 1.510 110 H HN 0.247 nan 8.280 nan 0.000 0.591 111 P HA 0.136 nan 4.420 nan 0.000 0.304 111 P C 1.024 178.318 177.300 -0.010 0.000 1.310 111 P CA -0.801 62.294 63.100 -0.009 0.000 0.796 111 P CB 1.649 33.363 31.700 0.024 0.000 1.297 112 V N -0.147 119.783 119.914 0.028 0.000 2.220 112 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 112 V C 0.774 176.941 176.094 0.122 0.000 1.049 112 V CA 2.622 64.995 62.300 0.122 0.000 1.003 112 V CB -1.390 30.566 31.823 0.222 0.000 0.634 112 V HN 0.691 nan 8.190 nan 0.000 0.444 113 D N -2.012 118.449 120.400 0.102 0.000 3.079 113 D HA -0.206 4.434 4.640 -0.000 0.000 0.214 113 D C 0.440 176.825 176.300 0.143 0.000 1.145 113 D CA 1.268 55.318 54.000 0.084 0.000 0.958 113 D CB -1.560 39.267 40.800 0.045 0.000 1.117 113 D HN 0.792 nan 8.370 nan 0.000 0.416 114 H N 1.405 120.527 119.070 0.087 0.000 2.594 114 H HA 0.214 4.770 4.556 -0.000 0.000 0.304 114 H C 0.993 176.342 175.328 0.035 0.000 1.068 114 H CA -0.359 55.736 56.048 0.078 0.000 1.308 114 H CB 0.982 30.815 29.762 0.119 0.000 1.409 114 H HN 0.101 nan 8.280 nan 0.000 0.460 115 Q N 5.575 125.220 119.800 -0.259 0.000 2.394 115 Q HA 0.301 4.641 4.340 -0.000 0.000 0.166 115 Q C -0.883 174.833 176.000 -0.474 0.000 1.037 115 Q CA -0.707 54.926 55.803 -0.283 0.000 1.023 115 Q CB 0.920 29.590 28.738 -0.114 0.000 2.067 115 Q HN 0.607 nan 8.270 nan 0.000 0.502 116 L N 0.611 121.692 121.223 -0.237 0.000 2.330 116 L HA 0.504 4.844 4.340 -0.000 0.000 0.271 116 L C -1.982 174.842 176.870 -0.077 0.000 1.013 116 L CA -2.125 52.611 54.840 -0.174 0.000 0.816 116 L CB 1.734 43.728 42.059 -0.109 0.000 1.287 116 L HN 0.584 nan 8.230 nan 0.000 0.435 117 P HA 0.216 nan 4.420 nan 0.000 0.329 117 P C 0.628 177.928 177.300 0.001 0.000 1.319 117 P CA -0.224 62.877 63.100 0.001 0.000 0.742 117 P CB 0.241 31.955 31.700 0.023 0.000 1.564 118 A N -0.493 122.332 122.820 0.009 0.000 1.899 118 A HA -0.117 4.203 4.320 -0.000 0.000 0.230 118 A C 1.354 178.943 177.584 0.008 0.000 1.593 118 A CA 2.601 54.643 52.037 0.010 0.000 0.728 118 A CB -1.860 17.149 19.000 0.014 0.000 0.848 118 A HN 0.712 nan 8.150 nan 0.000 0.490 119 G N -2.213 106.593 108.800 0.011 0.000 4.377 119 G HA2 0.444 4.404 3.960 -0.000 0.000 0.251 119 G HA3 0.444 4.404 3.960 -0.000 0.000 0.251 119 G C -0.688 174.222 174.900 0.017 0.000 2.912 119 G CA 0.274 45.381 45.100 0.011 0.000 0.606 119 G HN 0.775 nan 8.290 nan 0.000 0.282 120 I N 3.005 123.582 120.570 0.011 0.000 2.714 120 I HA 0.332 4.502 4.170 -0.000 0.000 0.276 120 I C 0.431 176.552 176.117 0.006 0.000 1.196 120 I CA -0.182 61.130 61.300 0.019 0.000 1.068 120 I CB 0.815 38.829 38.000 0.024 0.000 1.291 120 I HN 0.339 nan 8.210 nan 0.000 0.530 121 T N 3.127 117.686 114.554 0.008 0.000 2.788 121 T HA 0.826 5.176 4.350 -0.000 0.000 0.287 121 T C -0.011 174.692 174.700 0.005 0.000 1.007 121 T CA -0.254 61.846 62.100 -0.000 0.000 1.005 121 T CB 1.937 70.806 68.868 0.002 0.000 1.012 121 T HN 0.818 nan 8.240 nan 0.000 0.530 122 A N 0.703 123.523 122.820 -0.001 0.000 2.577 122 A HA 0.669 4.989 4.320 -0.000 0.000 0.297 122 A C -0.909 176.678 177.584 0.005 0.000 1.060 122 A CA -0.766 51.275 52.037 0.007 0.000 0.697 122 A CB 1.447 20.450 19.000 0.005 0.000 1.281 122 A HN 0.970 nan 8.150 nan 0.000 0.402 123 E N 1.280 121.487 120.200 0.013 0.000 2.367 123 E HA 0.416 4.766 4.350 -0.000 0.000 0.292 123 E C -0.981 175.630 176.600 0.018 0.000 0.900 123 E CA -0.539 55.868 56.400 0.013 0.000 0.807 123 E CB 1.065 30.771 29.700 0.011 0.000 1.337 123 E HN 1.090 nan 8.360 nan 0.000 0.394 124 C N 3.349 122.661 119.300 0.021 0.000 2.350 124 C HA 0.588 5.048 4.460 -0.000 0.000 0.348 124 C C -1.030 173.975 174.990 0.025 0.000 1.260 124 C CA -1.549 57.485 59.018 0.026 0.000 1.966 124 C CB 0.458 28.217 27.740 0.031 0.000 2.380 124 C HN 0.604 nan 8.230 nan 0.000 0.535 125 P HA -0.105 nan 4.420 nan 0.000 0.207 125 P C 1.253 178.567 177.300 0.024 0.000 0.926 125 P CA 1.850 64.964 63.100 0.023 0.000 0.982 125 P CB -0.212 31.502 31.700 0.024 0.000 0.686 126 T N -1.080 113.490 114.554 0.027 0.000 4.842 126 T HA 0.014 4.364 4.350 -0.000 0.000 0.411 126 T C 0.936 175.657 174.700 0.034 0.000 1.089 126 T CA 0.449 62.566 62.100 0.029 0.000 0.931 126 T CB -0.470 68.416 68.868 0.029 0.000 1.582 126 T HN 0.116 nan 8.240 nan 0.000 0.470 127 Q N -0.504 119.320 119.800 0.042 0.000 2.036 127 Q HA 0.215 4.554 4.340 -0.000 0.000 0.208 127 Q C 1.503 177.545 176.000 0.069 0.000 0.770 127 Q CA 0.034 55.868 55.803 0.052 0.000 0.992 127 Q CB 0.587 29.357 28.738 0.053 0.000 1.209 127 Q HN 0.794 nan 8.270 nan 0.000 0.445 128 T N -2.867 111.724 114.554 0.061 0.000 3.040 128 T HA 0.177 4.527 4.350 -0.000 0.000 0.250 128 T C 0.531 175.270 174.700 0.066 0.000 1.058 128 T CA 0.119 62.260 62.100 0.069 0.000 0.988 128 T CB 0.156 69.050 68.868 0.044 0.000 0.993 128 T HN 0.318 nan 8.240 nan 0.000 0.519 129 E N 0.492 120.726 120.200 0.057 0.000 2.378 129 E HA 0.730 5.080 4.350 -0.000 0.000 0.265 129 E C -1.432 175.200 176.600 0.053 0.000 0.932 129 E CA -1.391 55.044 56.400 0.058 0.000 0.795 129 E CB 1.829 31.560 29.700 0.053 0.000 1.296 129 E HN 0.245 nan 8.360 nan 0.000 0.438 130 I N 1.411 122.014 120.570 0.055 0.000 2.627 130 I HA 0.231 4.401 4.170 -0.000 0.000 0.288 130 I C -0.991 175.158 176.117 0.052 0.000 1.202 130 I CA -1.253 60.074 61.300 0.046 0.000 1.050 130 I CB 2.233 40.255 38.000 0.038 0.000 1.264 130 I HN 0.538 nan 8.210 nan 0.000 0.429 131 V N 4.648 124.588 119.914 0.044 0.000 2.370 131 V HA 0.666 4.786 4.120 -0.000 0.000 0.283 131 V C -0.841 175.277 176.094 0.041 0.000 1.023 131 V CA -0.593 61.735 62.300 0.047 0.000 0.857 131 V CB 1.386 33.234 31.823 0.041 0.000 0.985 131 V HN 0.471 nan 8.190 nan 0.000 0.443 132 L N 5.324 126.577 121.223 0.050 0.000 2.325 132 L HA 0.639 4.979 4.340 -0.000 0.000 0.281 132 L C 0.105 177.008 176.870 0.055 0.000 1.004 132 L CA -0.240 54.627 54.840 0.044 0.000 0.823 132 L CB 1.606 43.691 42.059 0.043 0.000 1.236 132 L HN 0.677 nan 8.230 nan 0.000 0.415 133 K N 1.798 122.227 120.400 0.048 0.000 2.244 133 K HA 0.899 5.219 4.320 -0.000 0.000 0.260 133 K C -0.056 176.581 176.600 0.061 0.000 0.951 133 K CA -0.622 55.701 56.287 0.060 0.000 0.826 133 K CB 2.243 34.769 32.500 0.044 0.000 1.108 133 K HN 0.750 nan 8.250 nan 0.000 0.433 134 G N 0.033 108.888 108.800 0.091 0.000 2.623 134 G HA2 0.520 4.480 3.960 -0.000 0.000 0.290 134 G HA3 0.520 4.480 3.960 -0.000 0.000 0.290 134 G C -1.497 173.482 174.900 0.131 0.000 1.437 134 G CA -0.833 44.320 45.100 0.088 0.000 0.798 134 G HN 0.498 nan 8.290 nan 0.000 0.488 135 A N 0.407 123.291 122.820 0.108 0.000 3.282 135 A HA 0.655 4.975 4.320 -0.000 0.000 0.287 135 A C -0.193 177.484 177.584 0.154 0.000 1.366 135 A CA -0.029 52.083 52.037 0.124 0.000 1.069 135 A CB -0.332 18.709 19.000 0.068 0.000 1.109 135 A HN 0.589 nan 8.150 nan 0.000 0.638 136 D N -0.382 120.147 120.400 0.215 0.000 2.342 136 D HA -0.005 4.635 4.640 -0.000 0.000 0.154 136 D C 0.513 176.817 176.300 0.006 0.000 1.159 136 D CA -0.263 53.820 54.000 0.138 0.000 1.206 136 D CB 0.281 41.121 40.800 0.067 0.000 1.872 136 D HN 0.194 nan 8.370 nan 0.000 0.617 137 K N 1.906 122.169 120.400 -0.230 0.000 2.113 137 K HA -0.167 4.153 4.320 -0.000 0.000 0.208 137 K C 1.298 177.721 176.600 -0.295 0.000 1.047 137 K CA 1.248 57.149 56.287 -0.644 0.000 0.928 137 K CB 0.165 31.812 32.500 -1.422 0.000 0.716 137 K HN 0.404 nan 8.250 nan 0.000 0.446 138 Q N 0.249 119.944 119.800 -0.176 0.000 2.362 138 Q HA -0.019 4.321 4.340 -0.000 0.000 0.215 138 Q C 0.018 175.983 176.000 -0.058 0.000 0.944 138 Q CA 0.144 55.887 55.803 -0.101 0.000 0.964 138 Q CB 0.302 29.001 28.738 -0.065 0.000 0.998 138 Q HN 0.240 nan 8.270 nan 0.000 0.488 139 V N -1.008 118.872 119.914 -0.056 0.000 3.110 139 V HA -0.062 4.058 4.120 -0.000 0.000 0.233 139 V C 1.395 177.484 176.094 -0.008 0.000 1.550 139 V CA 0.451 62.740 62.300 -0.018 0.000 1.186 139 V CB 0.003 31.827 31.823 0.001 0.000 1.052 139 V HN 0.520 nan 8.190 nan 0.000 0.452 140 I N 0.170 120.727 120.570 -0.020 0.000 3.176 140 I HA 0.204 4.374 4.170 -0.000 0.000 0.275 140 I C 1.691 177.814 176.117 0.009 0.000 1.298 140 I CA 1.794 63.096 61.300 0.005 0.000 1.445 140 I CB -0.267 37.743 38.000 0.017 0.000 1.075 140 I HN 0.197 nan 8.210 nan 0.000 0.482 141 G N 0.386 109.175 108.800 -0.018 0.000 2.656 141 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.211 141 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.211 141 G C 1.436 176.342 174.900 0.010 0.000 1.137 141 G CA 0.397 45.504 45.100 0.011 0.000 0.802 141 G HN 0.377 nan 8.290 nan 0.000 0.527 142 Q N 1.314 121.109 119.800 -0.007 0.000 1.967 142 Q HA -0.112 4.228 4.340 -0.000 0.000 0.202 142 Q C 2.607 178.604 176.000 -0.005 0.000 0.985 142 Q CA 2.532 58.330 55.803 -0.008 0.000 0.839 142 Q CB -0.816 27.919 28.738 -0.005 0.000 0.906 142 Q HN 0.458 nan 8.270 nan 0.000 0.423 143 V N -1.254 118.677 119.914 0.028 0.000 3.305 143 V HA 0.172 4.292 4.120 -0.000 0.000 0.269 143 V C 1.765 177.884 176.094 0.042 0.000 1.157 143 V CA 1.476 63.825 62.300 0.081 0.000 1.157 143 V CB -0.993 30.921 31.823 0.153 0.000 0.772 143 V HN 0.380 nan 8.190 nan 0.000 0.498 144 A N 0.516 123.342 122.820 0.009 0.000 1.975 144 A HA 0.455 4.775 4.320 -0.000 0.000 0.215 144 A C 2.350 179.876 177.584 -0.096 0.000 1.170 144 A CA 1.192 53.219 52.037 -0.017 0.000 0.656 144 A CB -0.616 18.428 19.000 0.073 0.000 0.821 144 A HN 0.951 nan 8.150 nan 0.000 0.449 145 A N -0.021 122.757 122.820 -0.070 0.000 2.168 145 A HA -0.029 4.291 4.320 -0.000 0.000 0.215 145 A C 1.314 178.797 177.584 -0.168 0.000 1.152 145 A CA 1.490 53.469 52.037 -0.096 0.000 0.716 145 A CB -0.258 18.712 19.000 -0.049 0.000 0.794 145 A HN 0.445 nan 8.150 nan 0.000 0.465 146 D N -0.467 119.794 120.400 -0.231 0.000 2.338 146 D HA 0.086 4.726 4.640 -0.000 0.000 0.208 146 D C 1.788 177.685 176.300 -0.671 0.000 0.997 146 D CA 0.499 54.250 54.000 -0.415 0.000 0.880 146 D CB -0.034 40.443 40.800 -0.538 0.000 0.980 146 D HN 0.457 nan 8.370 nan 0.000 0.509 147 L N 0.813 121.765 121.223 -0.451 0.000 2.200 147 L HA 0.110 4.450 4.340 -0.000 0.000 0.200 147 L C 2.564 179.219 176.870 -0.358 0.000 1.072 147 L CA 0.296 54.870 54.840 -0.442 0.000 0.787 147 L CB -0.281 41.660 42.059 -0.196 0.000 0.957 147 L HN -0.058 nan 8.230 nan 0.000 0.459 148 R N 1.486 121.792 120.500 -0.323 0.000 2.127 148 R HA -0.077 4.263 4.340 -0.000 0.000 0.238 148 R C 1.538 177.709 176.300 -0.214 0.000 1.134 148 R CA 1.023 56.922 56.100 -0.335 0.000 0.975 148 R CB -0.602 29.405 30.300 -0.488 0.000 0.865 148 R HN 0.246 nan 8.270 nan 0.000 0.447 149 A N 0.570 123.256 122.820 -0.224 0.000 2.791 149 A HA 0.129 4.449 4.320 -0.000 0.000 0.212 149 A C 0.605 178.184 177.584 -0.008 0.000 1.976 149 A CA 0.609 52.578 52.037 -0.112 0.000 0.920 149 A CB -0.736 18.199 19.000 -0.108 0.000 1.800 149 A HN 0.528 nan 8.150 nan 0.000 0.773 150 Y N -2.317 117.938 120.300 -0.075 0.000 2.686 150 Y HA -0.429 4.121 4.550 -0.000 0.000 0.483 150 Y C 2.421 178.353 175.900 0.054 0.000 1.027 150 Y CA 1.729 59.778 58.100 -0.084 0.000 3.093 150 Y CB -1.133 37.222 38.460 -0.174 0.000 0.994 150 Y HN 0.618 nan 8.280 nan 0.000 0.586 151 R N 1.135 121.808 120.500 0.290 0.000 2.040 151 R HA 0.161 4.501 4.340 -0.000 0.000 0.219 151 R C 0.118 176.503 176.300 0.141 0.000 1.216 151 R CA 1.325 57.582 56.100 0.262 0.000 0.952 151 R CB -0.227 30.212 30.300 0.232 0.000 0.833 151 R HN 0.349 nan 8.270 nan 0.000 0.456 152 R N -1.263 119.285 120.500 0.080 0.000 1.008 152 R HA -0.093 4.247 4.340 -0.000 0.000 0.429 152 R C -2.780 173.552 176.300 0.053 0.000 1.364 152 R CA 0.503 56.624 56.100 0.034 0.000 1.225 152 R CB -1.178 29.135 30.300 0.022 0.000 3.501 152 R HN 0.313 nan 8.270 nan 0.000 0.510 153 P HA -0.016 nan 4.420 nan 0.000 0.254 153 P C -0.598 176.722 177.300 0.034 0.000 1.186 153 P CA 0.422 63.548 63.100 0.043 0.000 0.868 153 P CB 0.323 32.043 31.700 0.033 0.000 0.856 154 E N 6.525 126.757 120.200 0.053 0.000 2.463 154 E HA -0.051 4.299 4.350 -0.000 0.000 0.248 154 E C -1.193 175.417 176.600 0.017 0.000 1.106 154 E CA -1.221 55.211 56.400 0.052 0.000 0.946 154 E CB -0.017 29.743 29.700 0.100 0.000 0.971 154 E HN 0.408 nan 8.360 nan 0.000 0.478 155 P HA -0.172 nan 4.420 nan 0.000 0.235 155 P C 0.467 177.640 177.300 -0.212 0.000 1.166 155 P CA 1.287 64.289 63.100 -0.163 0.000 0.760 155 P CB -0.067 31.477 31.700 -0.259 0.000 0.815 156 Y N -0.101 120.206 120.300 0.012 0.000 2.539 156 Y HA 0.166 4.716 4.550 0.000 0.000 0.284 156 Y C 2.168 178.070 175.900 0.004 0.000 1.134 156 Y CA 0.342 58.447 58.100 0.007 0.000 1.251 156 Y CB 0.397 38.860 38.460 0.005 0.000 1.260 156 Y HN -0.142 nan 8.280 nan 0.000 0.528 157 K N -0.909 119.591 120.400 0.167 0.000 2.438 157 K HA 0.276 4.596 4.320 -0.000 0.000 0.206 157 K C 1.083 177.715 176.600 0.054 0.000 1.081 157 K CA 0.524 56.865 56.287 0.089 0.000 1.053 157 K CB 1.339 33.877 32.500 0.063 0.000 0.908 157 K HN 0.256 nan 8.250 nan 0.000 0.556 158 G N 2.693 111.525 108.800 0.054 0.000 2.186 158 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.266 158 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.266 158 G C 0.256 175.182 174.900 0.043 0.000 0.982 158 G CA 0.722 45.846 45.100 0.040 0.000 0.670 158 G HN 0.324 nan 8.290 nan 0.000 0.533 159 K N 0.861 121.290 120.400 0.048 0.000 2.408 159 K HA 0.434 4.754 4.320 -0.000 0.000 0.231 159 K C 1.194 177.863 176.600 0.115 0.000 1.261 159 K CA 0.529 56.844 56.287 0.046 0.000 1.193 159 K CB -0.893 31.625 32.500 0.030 0.000 1.431 159 K HN 0.465 nan 8.250 nan 0.000 0.243 160 G N -0.037 108.834 108.800 0.119 0.000 3.214 160 G HA2 0.341 4.301 3.960 -0.000 0.000 0.188 160 G HA3 0.341 4.301 3.960 -0.000 0.000 0.188 160 G C -1.208 173.782 174.900 0.149 0.000 1.126 160 G CA -0.479 44.710 45.100 0.149 0.000 0.796 160 G HN 0.090 nan 8.290 nan 0.000 0.631 161 V N 2.763 122.723 119.914 0.076 0.000 2.276 161 V HA 0.362 4.482 4.120 -0.000 0.000 0.268 161 V C 0.306 176.359 176.094 -0.069 0.000 1.032 161 V CA -0.790 61.525 62.300 0.025 0.000 0.810 161 V CB 0.265 32.081 31.823 -0.012 0.000 1.060 161 V HN 0.765 nan 8.190 nan 0.000 0.446 162 R N 3.642 124.143 120.500 0.002 0.000 2.527 162 R HA 0.542 4.882 4.340 -0.000 0.000 0.236 162 R C -0.766 175.629 176.300 0.159 0.000 1.257 162 R CA -0.505 55.628 56.100 0.056 0.000 1.088 162 R CB 0.716 31.092 30.300 0.127 0.000 1.396 162 R HN 0.608 nan 8.270 nan 0.000 0.571 163 Y N -4.358 115.952 120.300 0.017 0.000 2.274 163 Y HA 0.515 5.065 4.550 -0.000 0.000 0.323 163 Y C -0.294 175.613 175.900 0.013 0.000 1.171 163 Y CA -1.045 57.064 58.100 0.015 0.000 1.163 163 Y CB 0.817 39.283 38.460 0.011 0.000 1.183 163 Y HN 0.861 nan 8.280 nan 0.000 0.424 164 A N 3.033 125.925 122.820 0.119 0.000 1.875 164 A HA -0.204 4.116 4.320 -0.000 0.000 0.247 164 A C 0.738 178.302 177.584 -0.034 0.000 1.213 164 A CA 2.398 54.456 52.037 0.034 0.000 0.776 164 A CB -1.336 17.683 19.000 0.031 0.000 1.097 164 A HN 0.997 nan 8.150 nan 0.000 0.325 165 D N -1.903 118.474 120.400 -0.038 0.000 4.213 165 D HA -0.095 4.545 4.640 -0.000 0.000 0.267 165 D C 0.288 176.556 176.300 -0.052 0.000 0.455 165 D CA 0.625 54.577 54.000 -0.079 0.000 0.695 165 D CB -0.832 39.865 40.800 -0.171 0.000 1.627 165 D HN 0.743 nan 8.370 nan 0.000 0.123 166 E N 0.946 121.155 120.200 0.016 0.000 2.468 166 E HA 0.052 4.402 4.350 -0.000 0.000 0.263 166 E C 1.322 177.950 176.600 0.047 0.000 1.192 166 E CA 0.716 57.169 56.400 0.088 0.000 1.016 166 E CB 0.604 30.400 29.700 0.159 0.000 0.980 166 E HN 0.247 nan 8.360 nan 0.000 0.467 167 V N -1.742 118.204 119.914 0.054 0.000 2.784 167 V HA 0.108 4.228 4.120 -0.000 0.000 0.231 167 V C 1.192 177.304 176.094 0.030 0.000 1.128 167 V CA 0.412 62.731 62.300 0.032 0.000 1.178 167 V CB -0.794 31.044 31.823 0.024 0.000 0.943 167 V HN 0.572 nan 8.190 nan 0.000 0.500 168 V N 2.119 122.053 119.914 0.032 0.000 6.016 168 V HA -0.283 3.837 4.120 -0.000 0.000 0.265 168 V C 1.745 177.848 176.094 0.015 0.000 0.621 168 V CA 1.285 63.600 62.300 0.024 0.000 0.592 168 V CB -2.500 29.342 31.823 0.031 0.000 0.298 168 V HN 0.772 nan 8.190 nan 0.000 0.615 169 R N 0.794 121.298 120.500 0.007 0.000 2.126 169 R HA 0.057 4.397 4.340 -0.000 0.000 0.224 169 R C 0.900 177.202 176.300 0.004 0.000 1.128 169 R CA 1.239 57.341 56.100 0.004 0.000 0.895 169 R CB -0.249 30.049 30.300 -0.003 0.000 0.817 169 R HN 0.698 nan 8.270 nan 0.000 0.435 170 T N 0.205 114.755 114.554 -0.007 0.000 0.542 170 T HA -0.072 4.278 4.350 -0.000 0.000 0.774 170 T C -0.787 173.923 174.700 0.017 0.000 0.992 170 T CA 0.415 62.514 62.100 -0.001 0.000 4.076 170 T CB 0.015 68.897 68.868 0.022 0.000 2.303 170 T HN 0.190 nan 8.240 nan 0.000 0.398 171 K N 1.708 122.128 120.400 0.033 0.000 2.331 171 K HA 0.583 4.903 4.320 -0.000 0.000 0.238 171 K C 0.394 177.057 176.600 0.106 0.000 1.058 171 K CA -0.857 55.464 56.287 0.056 0.000 0.871 171 K CB 1.123 33.649 32.500 0.044 0.000 1.292 171 K HN 0.694 nan 8.250 nan 0.000 0.470 172 E N 0.292 120.545 120.200 0.088 0.000 2.312 172 E HA 0.368 4.718 4.350 -0.000 0.000 0.259 172 E C -0.552 176.109 176.600 0.100 0.000 1.122 172 E CA -0.683 55.767 56.400 0.083 0.000 0.922 172 E CB 0.896 30.622 29.700 0.044 0.000 1.109 172 E HN 0.551 nan 8.360 nan 0.000 0.442 173 A N 1.971 124.813 122.820 0.038 0.000 2.395 173 A HA 0.043 4.363 4.320 -0.000 0.000 0.286 173 A C 0.298 177.876 177.584 -0.010 0.000 1.193 173 A CA -0.089 51.931 52.037 -0.028 0.000 0.852 173 A CB -0.157 18.782 19.000 -0.102 0.000 1.118 173 A HN 0.556 nan 8.150 nan 0.000 0.524 174 K N 3.202 123.610 120.400 0.013 0.000 2.362 174 K HA -0.118 4.202 4.320 -0.000 0.000 0.261 174 K C 0.302 176.902 176.600 0.000 0.000 1.195 174 K CA 0.305 56.605 56.287 0.021 0.000 1.233 174 K CB 0.336 32.855 32.500 0.030 0.000 0.795 174 K HN 0.609 nan 8.250 nan 0.000 0.498 175 K N 4.995 125.398 120.400 0.005 0.000 2.402 175 K HA -0.057 4.263 4.320 -0.000 0.000 0.279 175 K C -0.440 176.160 176.600 -0.000 0.000 1.082 175 K CA 0.248 56.535 56.287 -0.000 0.000 1.080 175 K CB 0.324 32.826 32.500 0.003 0.000 0.899 175 K HN 0.486 nan 8.250 nan 0.000 0.469 176 K N 0.000 120.397 120.400 -0.006 0.000 2.780 176 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 176 K CA 0.000 56.284 56.287 -0.004 0.000 0.838 176 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 176 K HN 0.000 nan 8.250 nan 0.000 0.543