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 3dy4_1_Y DATA FIRST_RESID 1 DATA SEQUENCE TTTLAFRFQK GIIVAVDSRA TAGNWVASQT VKKVIEINPF LLGTMAGGAA DATA SEQUENCE DCQFWETWLG SQCRLHELRE KERISVAAAS KILSNLVYQY KGAGLSMGTM DATA SEQUENCE ICGYTEGPTI YYVDSDGTRL KGDIFCVGSG QTFAYGVLDS NYKWDLSVED DATA SEQUENCE ALYLGKRSIL AAAHRDAYSG GSVNLYHVTE DXGWIYHGNH DVGELFWKVK DATA SEQUENCE EEEGSFNNVI G 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.750 174.700 0.084 0.000 1.109 1 T CA 0.000 62.150 62.100 0.083 0.000 1.349 1 T CB 0.000 68.900 68.868 0.054 0.000 0.612 2 T N 2.567 117.162 114.554 0.068 0.000 2.991 2 T HA 0.794 5.144 4.350 0.000 0.000 0.303 2 T C -0.674 174.052 174.700 0.042 0.000 1.015 2 T CA -0.873 61.262 62.100 0.059 0.000 1.007 2 T CB 1.684 70.597 68.868 0.075 0.000 1.034 2 T HN 0.912 nan 8.240 nan 0.000 0.446 3 T N 1.849 116.418 114.554 0.026 0.000 2.993 3 T HA 0.787 5.137 4.350 0.000 0.000 0.312 3 T C -0.899 173.808 174.700 0.012 0.000 1.115 3 T CA -1.013 61.103 62.100 0.028 0.000 1.027 3 T CB 1.475 70.364 68.868 0.034 0.000 1.116 3 T HN 0.644 nan 8.240 nan 0.000 0.464 4 L N -0.376 120.865 121.223 0.031 0.000 2.359 4 L HA 1.062 5.402 4.340 0.000 0.000 0.256 4 L C -1.582 175.337 176.870 0.081 0.000 1.026 4 L CA -1.434 53.433 54.840 0.044 0.000 0.828 4 L CB 1.327 43.405 42.059 0.033 0.000 1.406 4 L HN 1.239 nan 8.230 nan 0.000 0.413 5 A N 1.975 124.872 122.820 0.129 0.000 2.480 5 A HA 0.720 5.041 4.320 0.000 0.000 0.289 5 A C -1.385 176.296 177.584 0.162 0.000 1.044 5 A CA -0.376 51.711 52.037 0.083 0.000 0.761 5 A CB 0.968 20.039 19.000 0.117 0.000 1.289 5 A HN 0.906 nan 8.150 nan 0.000 0.401 6 F N 0.043 120.037 119.950 0.074 0.000 2.588 6 F HA 0.870 5.397 4.527 0.000 0.000 0.314 6 F C -0.299 175.604 175.800 0.171 0.000 1.069 6 F CA -1.116 56.921 58.000 0.061 0.000 0.931 6 F CB 1.524 40.527 39.000 0.005 0.000 1.260 6 F HN 0.571 nan 8.300 nan 0.000 0.465 7 R N 2.858 123.637 120.500 0.464 0.000 2.368 7 R HA 0.696 5.036 4.340 0.000 0.000 0.302 7 R C -1.362 175.328 176.300 0.649 0.000 1.002 7 R CA -0.604 55.778 56.100 0.469 0.000 0.929 7 R CB 1.177 31.722 30.300 0.409 0.000 1.073 7 R HN 0.885 nan 8.270 nan 0.000 0.464 8 F N -0.164 119.702 119.950 -0.140 0.000 2.715 8 F HA 0.261 4.788 4.527 0.000 0.000 0.318 8 F C -0.683 174.232 175.800 -1.476 0.000 1.141 8 F CA -1.514 55.997 58.000 -0.814 0.000 0.950 8 F CB 1.057 39.911 39.000 -0.243 0.000 1.374 8 F HN 0.256 nan 8.300 nan 0.000 0.477 9 Q N 2.762 121.280 119.800 -2.138 0.000 2.604 9 Q HA -0.081 4.259 4.340 0.000 0.000 0.307 9 Q C 0.356 175.800 176.000 -0.926 0.000 1.208 9 Q CA 0.361 55.362 55.803 -1.336 0.000 1.059 9 Q CB 0.471 28.755 28.738 -0.756 0.000 1.127 9 Q HN 0.794 nan 8.270 nan 0.000 0.425 10 K N 2.473 122.922 120.400 0.082 0.000 2.662 10 K HA -0.214 4.106 4.320 0.000 0.000 0.195 10 K C 0.880 177.531 176.600 0.084 0.000 1.048 10 K CA 1.419 57.749 56.287 0.071 0.000 0.914 10 K CB -0.642 31.892 32.500 0.056 0.000 0.772 10 K HN 0.722 nan 8.250 nan 0.000 0.529 11 G N -0.739 107.784 108.800 -0.462 0.000 3.407 11 G HA2 0.705 4.665 3.960 0.000 0.000 0.187 11 G HA3 0.705 4.665 3.960 0.000 0.000 0.187 11 G C -0.834 174.280 174.900 0.357 0.000 1.262 11 G CA -0.732 44.466 45.100 0.163 0.000 0.808 11 G HN 0.108 nan 8.290 nan 0.000 0.687 12 I N 0.744 121.630 120.570 0.527 0.000 2.619 12 I HA 0.387 4.557 4.170 0.000 0.000 0.292 12 I C -1.279 174.941 176.117 0.172 0.000 1.100 12 I CA -0.716 60.770 61.300 0.310 0.000 1.043 12 I CB 2.543 40.664 38.000 0.201 0.000 1.239 12 I HN 0.078 nan 8.210 nan 0.000 0.420 13 I N 5.797 126.147 120.570 -0.368 0.000 2.412 13 I HA 0.493 4.663 4.170 0.000 0.000 0.296 13 I C -0.253 175.666 176.117 -0.330 0.000 0.987 13 I CA -0.836 60.163 61.300 -0.501 0.000 1.180 13 I CB 1.824 39.110 38.000 -1.190 0.000 1.340 13 I HN 0.152 nan 8.210 nan 0.000 0.455 14 V N 4.993 124.873 119.914 -0.057 0.000 2.525 14 V HA 0.819 4.939 4.120 0.000 0.000 0.299 14 V C -0.092 176.060 176.094 0.097 0.000 1.034 14 V CA -0.613 61.695 62.300 0.014 0.000 0.863 14 V CB 1.668 33.502 31.823 0.018 0.000 0.999 14 V HN 0.890 nan 8.190 nan 0.000 0.423 15 A N 4.558 127.421 122.820 0.072 0.000 2.422 15 A HA 1.006 5.326 4.320 0.000 0.000 0.302 15 A C -0.788 176.847 177.584 0.084 0.000 1.041 15 A CA -0.518 51.583 52.037 0.105 0.000 0.708 15 A CB 2.145 21.196 19.000 0.086 0.000 1.257 15 A HN 1.683 nan 8.150 nan 0.000 0.414 16 V N -0.284 119.688 119.914 0.098 0.000 3.206 16 V HA 0.822 4.942 4.120 0.000 0.000 0.305 16 V C -0.737 175.401 176.094 0.074 0.000 1.257 16 V CA -0.582 61.760 62.300 0.071 0.000 1.057 16 V CB 1.909 33.764 31.823 0.053 0.000 1.075 16 V HN 1.025 nan 8.190 nan 0.000 0.443 17 D N 0.958 121.391 120.400 0.056 0.000 2.539 17 D HA 0.517 5.157 4.640 0.000 0.000 0.280 17 D C 0.382 176.706 176.300 0.040 0.000 1.208 17 D CA 0.151 54.179 54.000 0.048 0.000 1.088 17 D CB 1.772 42.595 40.800 0.039 0.000 1.149 17 D HN 1.257 nan 8.370 nan 0.000 0.596 18 S N -2.150 113.565 115.700 0.025 0.000 3.101 18 S HA 0.157 4.627 4.470 0.000 0.000 0.252 18 S C 0.260 174.858 174.600 -0.004 0.000 0.920 18 S CA -0.787 57.422 58.200 0.014 0.000 1.158 18 S CB 0.042 63.253 63.200 0.017 0.000 1.125 18 S HN 0.554 nan 8.310 nan 0.000 0.608 19 R N 1.506 122.004 120.500 -0.003 0.000 2.349 19 R HA 0.739 5.079 4.340 0.000 0.000 0.299 19 R C -0.767 175.526 176.300 -0.011 0.000 1.027 19 R CA -0.057 56.031 56.100 -0.019 0.000 0.958 19 R CB 0.927 31.219 30.300 -0.014 0.000 1.047 19 R HN 0.350 nan 8.270 nan 0.000 0.468 20 A N 3.126 125.922 122.820 -0.040 0.000 2.319 20 A HA 0.444 4.764 4.320 0.000 0.000 0.310 20 A C -0.727 176.823 177.584 -0.056 0.000 1.152 20 A CA -0.655 51.362 52.037 -0.034 0.000 0.783 20 A CB 1.340 20.319 19.000 -0.034 0.000 1.184 20 A HN 0.816 nan 8.150 nan 0.000 0.474 21 T N -0.659 113.885 114.554 -0.017 0.000 2.863 21 T HA 0.765 5.115 4.350 0.000 0.000 0.285 21 T C -0.362 174.354 174.700 0.028 0.000 1.009 21 T CA -0.167 61.935 62.100 0.004 0.000 0.989 21 T CB 1.855 70.785 68.868 0.104 0.000 1.004 21 T HN 1.567 nan 8.240 nan 0.000 0.455 22 A N 2.076 124.970 122.820 0.122 0.000 2.399 22 A HA 0.834 5.154 4.320 0.000 0.000 0.327 22 A C 1.137 178.819 177.584 0.163 0.000 1.367 22 A CA 0.077 52.201 52.037 0.145 0.000 0.842 22 A CB -0.485 18.667 19.000 0.253 0.000 1.142 22 A HN 2.179 nan 8.150 nan 0.000 0.495 23 G N 2.396 111.236 108.800 0.067 0.000 2.536 23 G HA2 -0.314 3.646 3.960 0.000 0.000 0.277 23 G HA3 -0.314 3.646 3.960 0.000 0.000 0.277 23 G C 0.599 175.614 174.900 0.192 0.000 1.155 23 G CA 0.427 45.581 45.100 0.091 0.000 0.960 23 G HN 0.695 nan 8.290 nan 0.000 0.544 24 N N 0.495 119.337 118.700 0.236 0.000 2.280 24 N HA 0.086 4.826 4.740 0.000 0.000 0.192 24 N C 0.431 176.104 175.510 0.271 0.000 1.109 24 N CA 0.295 53.504 53.050 0.265 0.000 0.855 24 N CB 0.276 38.874 38.487 0.186 0.000 0.974 24 N HN 0.589 nan 8.380 nan 0.000 0.482 25 W N 2.210 123.553 121.300 0.071 0.000 2.311 25 W HA 0.247 4.907 4.660 0.000 0.000 0.310 25 W C -0.970 175.581 176.519 0.053 0.000 1.274 25 W CA -0.349 57.023 57.345 0.046 0.000 1.215 25 W CB 0.782 30.259 29.460 0.028 0.000 1.227 25 W HN -0.380 nan 8.180 nan 0.000 0.523 26 V N 8.808 128.310 119.914 -0.687 0.000 2.339 26 V HA 0.073 4.193 4.120 0.000 0.000 0.261 26 V C 1.165 176.517 176.094 -1.236 0.000 1.058 26 V CA 0.440 62.326 62.300 -0.691 0.000 0.897 26 V CB 0.116 31.669 31.823 -0.451 0.000 1.052 26 V HN 0.804 nan 8.190 nan 0.000 0.480 27 A N 3.979 126.314 122.820 -0.809 0.000 1.897 27 A HA 0.154 4.474 4.320 0.000 0.000 0.215 27 A C 1.197 178.629 177.584 -0.254 0.000 1.181 27 A CA 1.305 53.066 52.037 -0.459 0.000 0.620 27 A CB 0.119 19.088 19.000 -0.050 0.000 0.821 27 A HN 0.744 nan 8.150 nan 0.000 0.443 28 S N -2.525 113.052 115.700 -0.206 0.000 2.547 28 S HA 0.474 4.944 4.470 0.000 0.000 0.270 28 S C -0.931 173.605 174.600 -0.107 0.000 1.150 28 S CA -0.561 57.564 58.200 -0.124 0.000 0.850 28 S CB 1.211 64.377 63.200 -0.057 0.000 1.118 28 S HN 0.292 nan 8.310 nan 0.000 0.461 29 Q N 1.377 121.129 119.800 -0.080 0.000 2.118 29 Q HA 0.145 4.485 4.340 0.000 0.000 0.219 29 Q C 0.283 176.265 176.000 -0.030 0.000 0.794 29 Q CA 0.202 55.970 55.803 -0.058 0.000 1.035 29 Q CB 1.224 29.922 28.738 -0.066 0.000 1.177 29 Q HN 0.805 nan 8.270 nan 0.000 0.478 30 T N -2.695 111.844 114.554 -0.026 0.000 3.293 30 T HA 0.353 4.703 4.350 0.000 0.000 0.276 30 T C 0.271 174.967 174.700 -0.007 0.000 1.003 30 T CA -0.237 61.856 62.100 -0.011 0.000 0.916 30 T CB -0.069 68.793 68.868 -0.010 0.000 1.134 30 T HN -0.177 nan 8.240 nan 0.000 0.530 31 V N 1.348 121.258 119.914 -0.008 0.000 2.686 31 V HA 0.486 4.606 4.120 0.000 0.000 0.295 31 V C 0.110 176.204 176.094 -0.001 0.000 1.057 31 V CA -0.923 61.373 62.300 -0.006 0.000 1.012 31 V CB 1.176 32.996 31.823 -0.006 0.000 1.006 31 V HN 0.269 nan 8.190 nan 0.000 0.477 32 K N 2.979 123.373 120.400 -0.010 0.000 2.257 32 K HA 0.328 4.648 4.320 0.000 0.000 0.270 32 K C 0.639 177.224 176.600 -0.025 0.000 1.098 32 K CA 0.079 56.356 56.287 -0.017 0.000 0.943 32 K CB 0.527 33.002 32.500 -0.042 0.000 1.316 32 K HN 0.459 nan 8.250 nan 0.000 0.447 33 K N 0.760 121.153 120.400 -0.012 0.000 2.444 33 K HA 0.098 4.418 4.320 0.000 0.000 0.193 33 K C -0.219 176.344 176.600 -0.062 0.000 1.024 33 K CA 0.164 56.440 56.287 -0.020 0.000 1.077 33 K CB 0.451 32.954 32.500 0.005 0.000 0.833 33 K HN 0.141 nan 8.250 nan 0.000 0.517 34 V N 3.057 122.903 119.914 -0.115 0.000 2.334 34 V HA 0.215 4.335 4.120 0.000 0.000 0.281 34 V C -0.260 175.659 176.094 -0.292 0.000 1.016 34 V CA -0.773 61.365 62.300 -0.269 0.000 0.832 34 V CB 1.380 32.899 31.823 -0.507 0.000 0.999 34 V HN 0.086 nan 8.190 nan 0.000 0.439 35 I N 4.062 124.490 120.570 -0.238 0.000 2.342 35 I HA 0.319 4.489 4.170 0.000 0.000 0.291 35 I C 0.741 176.705 176.117 -0.255 0.000 1.010 35 I CA -0.208 60.980 61.300 -0.186 0.000 1.308 35 I CB 1.426 39.373 38.000 -0.087 0.000 1.400 35 I HN 0.682 nan 8.210 nan 0.000 0.488 36 E N 6.330 126.390 120.200 -0.233 0.000 1.856 36 E HA 0.135 4.485 4.350 0.000 0.000 0.263 36 E C 1.167 177.764 176.600 -0.004 0.000 1.137 36 E CA -0.323 55.955 56.400 -0.203 0.000 1.007 36 E CB 0.560 30.175 29.700 -0.141 0.000 1.117 36 E HN 0.402 nan 8.360 nan 0.000 0.438 37 I N 1.780 122.352 120.570 0.003 0.000 2.113 37 I HA -0.319 3.851 4.170 0.000 0.000 0.242 37 I C 0.885 177.065 176.117 0.106 0.000 1.057 37 I CA 1.731 63.063 61.300 0.052 0.000 1.314 37 I CB -1.417 36.623 38.000 0.067 0.000 1.022 37 I HN 0.529 nan 8.210 nan 0.000 0.408 38 N N -2.829 115.995 118.700 0.206 0.000 3.356 38 N HA 0.181 4.921 4.740 0.000 0.000 0.246 38 N C -2.686 173.021 175.510 0.329 0.000 1.480 38 N CA -1.210 51.974 53.050 0.222 0.000 0.877 38 N CB 0.400 38.998 38.487 0.185 0.000 1.431 38 N HN -0.357 nan 8.380 nan 0.000 0.500 39 P HA -0.018 nan 4.420 nan 0.000 0.219 39 P C -0.079 176.745 177.300 -0.794 0.000 1.144 39 P CA 1.502 64.271 63.100 -0.552 0.000 0.806 39 P CB -0.099 31.134 31.700 -0.779 0.000 0.771 40 F N -3.145 116.859 119.950 0.090 0.000 2.728 40 F HA 0.273 4.800 4.527 0.000 0.000 0.314 40 F C 0.893 176.865 175.800 0.287 0.000 1.094 40 F CA -0.161 57.925 58.000 0.143 0.000 1.217 40 F CB 0.292 39.335 39.000 0.071 0.000 1.056 40 F HN -0.277 nan 8.300 nan 0.000 0.577 41 L N 1.531 123.033 121.223 0.465 0.000 2.362 41 L HA 0.607 4.947 4.340 0.000 0.000 0.271 41 L C -0.846 176.135 176.870 0.185 0.000 1.002 41 L CA -0.663 54.361 54.840 0.307 0.000 0.818 41 L CB 2.641 44.827 42.059 0.212 0.000 1.298 41 L HN -0.123 nan 8.230 nan 0.000 0.420 42 L N 1.494 122.753 121.223 0.061 0.000 2.381 42 L HA 0.811 5.151 4.340 0.000 0.000 0.268 42 L C -0.093 176.725 176.870 -0.086 0.000 0.997 42 L CA -0.592 54.160 54.840 -0.148 0.000 0.818 42 L CB 2.305 44.189 42.059 -0.291 0.000 1.310 42 L HN 0.683 nan 8.230 nan 0.000 0.416 43 G N 0.059 108.778 108.800 -0.135 0.000 2.571 43 G HA2 0.653 4.613 3.960 0.000 0.000 0.304 43 G HA3 0.653 4.613 3.960 0.000 0.000 0.304 43 G C -0.688 174.152 174.900 -0.100 0.000 1.314 43 G CA -0.349 44.711 45.100 -0.067 0.000 0.975 43 G HN 0.504 nan 8.290 nan 0.000 0.485 44 T N -0.980 113.546 114.554 -0.047 0.000 2.943 44 T HA 0.699 5.049 4.350 0.000 0.000 0.284 44 T C 0.034 174.727 174.700 -0.012 0.000 1.015 44 T CA -0.780 61.296 62.100 -0.040 0.000 1.042 44 T CB 1.916 70.782 68.868 -0.002 0.000 1.055 44 T HN 0.539 nan 8.240 nan 0.000 0.500 45 M N 2.213 121.809 119.600 -0.007 0.000 2.114 45 M HA 0.644 5.124 4.480 0.000 0.000 0.332 45 M C -1.373 174.940 176.300 0.022 0.000 1.014 45 M CA -0.608 54.697 55.300 0.009 0.000 0.956 45 M CB 0.716 33.317 32.600 0.001 0.000 1.551 45 M HN 1.008 nan 8.290 nan 0.000 0.427 46 A N 3.967 126.806 122.820 0.031 0.000 2.459 46 A HA 0.884 5.204 4.320 0.000 0.000 0.296 46 A C -0.054 177.550 177.584 0.034 0.000 1.039 46 A CA 0.213 52.273 52.037 0.038 0.000 0.698 46 A CB 1.137 20.172 19.000 0.059 0.000 1.261 46 A HN 1.400 nan 8.150 nan 0.000 0.405 47 G N 0.952 109.766 108.800 0.024 0.000 2.715 47 G HA2 0.389 4.349 3.960 0.000 0.000 0.221 47 G HA3 0.389 4.349 3.960 0.000 0.000 0.221 47 G C 0.579 175.483 174.900 0.007 0.000 1.204 47 G CA 0.053 45.162 45.100 0.015 0.000 1.063 47 G HN 2.173 nan 8.290 nan 0.000 0.586 48 G N 0.211 109.017 108.800 0.010 0.000 2.320 48 G HA2 0.687 4.647 3.960 0.000 0.000 0.300 48 G HA3 0.687 4.647 3.960 0.000 0.000 0.300 48 G C 1.068 175.978 174.900 0.017 0.000 1.126 48 G CA 1.275 46.379 45.100 0.007 0.000 0.896 48 G HN 1.808 nan 8.290 nan 0.000 0.436 49 A N 3.348 126.174 122.820 0.011 0.000 1.859 49 A HA 0.040 4.361 4.320 0.000 0.000 0.217 49 A C 2.824 180.424 177.584 0.026 0.000 1.198 49 A CA 2.671 54.717 52.037 0.016 0.000 0.629 49 A CB -0.928 18.077 19.000 0.009 0.000 0.830 49 A HN 1.343 nan 8.150 nan 0.000 0.446 50 A N -0.064 122.763 122.820 0.011 0.000 1.873 50 A HA -0.285 4.035 4.320 0.000 0.000 0.218 50 A C 1.802 179.410 177.584 0.040 0.000 1.193 50 A CA 2.264 54.304 52.037 0.006 0.000 0.629 50 A CB -0.938 18.033 19.000 -0.049 0.000 0.826 50 A HN 0.508 nan 8.150 nan 0.000 0.447 51 D N -0.448 119.979 120.400 0.045 0.000 2.106 51 D HA -0.158 4.482 4.640 0.000 0.000 0.191 51 D C 2.114 178.553 176.300 0.232 0.000 0.997 51 D CA 1.652 55.739 54.000 0.146 0.000 0.834 51 D CB -0.802 40.065 40.800 0.110 0.000 0.956 51 D HN 0.482 nan 8.370 nan 0.000 0.448 52 C N 0.314 119.697 119.300 0.139 0.000 2.442 52 C HA -0.110 4.350 4.460 0.000 0.000 0.279 52 C C 2.727 177.796 174.990 0.132 0.000 1.237 52 C CA 0.543 59.640 59.018 0.131 0.000 1.722 52 C CB -1.020 26.760 27.740 0.066 0.000 2.056 52 C HN 0.427 nan 8.230 nan 0.000 0.469 53 Q N -0.468 119.384 119.800 0.087 0.000 2.096 53 Q HA -0.274 4.066 4.340 0.000 0.000 0.208 53 Q C 2.009 178.047 176.000 0.063 0.000 0.993 53 Q CA 2.236 58.074 55.803 0.059 0.000 0.862 53 Q CB -0.330 28.433 28.738 0.043 0.000 0.915 53 Q HN 0.718 nan 8.270 nan 0.000 0.416 54 F N -0.749 119.149 119.950 -0.087 0.000 2.014 54 F HA -0.201 4.326 4.527 0.000 0.000 0.295 54 F C 1.570 177.276 175.800 -0.156 0.000 1.145 54 F CA 1.858 59.730 58.000 -0.213 0.000 1.178 54 F CB -0.654 38.081 39.000 -0.441 0.000 0.972 54 F HN 0.164 nan 8.300 nan 0.000 0.476 55 W N 0.876 122.310 121.300 0.223 0.000 2.421 55 W HA -0.113 4.547 4.660 0.000 0.000 0.270 55 W C 2.292 178.937 176.519 0.208 0.000 1.233 55 W CA 1.123 58.568 57.345 0.166 0.000 1.226 55 W CB -0.305 29.219 29.460 0.107 0.000 1.121 55 W HN 0.151 nan 8.180 nan 0.000 0.579 56 E N -0.981 119.396 120.200 0.295 0.000 2.230 56 E HA -0.090 4.260 4.350 0.000 0.000 0.192 56 E C 1.969 178.630 176.600 0.103 0.000 0.987 56 E CA 1.154 57.671 56.400 0.195 0.000 0.841 56 E CB -0.104 29.663 29.700 0.111 0.000 0.783 56 E HN 0.118 nan 8.360 nan 0.000 0.481 57 T N 0.332 114.902 114.554 0.027 0.000 2.857 57 T HA -0.155 4.195 4.350 0.000 0.000 0.266 57 T C 1.185 175.863 174.700 -0.037 0.000 1.048 57 T CA 0.948 63.020 62.100 -0.046 0.000 1.139 57 T CB -0.265 68.528 68.868 -0.126 0.000 0.874 57 T HN 0.394 nan 8.240 nan 0.000 0.455 58 W N 1.795 122.950 121.300 -0.241 0.000 2.358 58 W HA -0.099 4.561 4.660 0.000 0.000 0.303 58 W C 1.812 178.329 176.519 -0.004 0.000 1.208 58 W CA 0.546 57.788 57.345 -0.172 0.000 1.274 58 W CB -0.677 28.691 29.460 -0.153 0.000 1.138 58 W HN 0.150 nan 8.180 nan 0.000 0.515 59 L N 1.699 122.981 121.223 0.099 0.000 2.042 59 L HA -0.016 4.324 4.340 0.000 0.000 0.210 59 L C 2.478 179.221 176.870 -0.211 0.000 1.076 59 L CA 2.725 57.481 54.840 -0.140 0.000 0.749 59 L CB -1.543 40.571 42.059 0.091 0.000 0.893 59 L HN 0.147 nan 8.230 nan 0.000 0.432 60 G N -1.619 107.121 108.800 -0.100 0.000 2.469 60 G HA2 -0.301 3.659 3.960 0.000 0.000 0.219 60 G HA3 -0.301 3.659 3.960 0.000 0.000 0.219 60 G C 1.574 176.397 174.900 -0.127 0.000 1.150 60 G CA 1.052 46.108 45.100 -0.074 0.000 0.763 60 G HN 0.514 nan 8.290 nan 0.000 0.561 61 S N 0.424 115.999 115.700 -0.208 0.000 2.356 61 S HA -0.118 4.352 4.470 0.000 0.000 0.223 61 S C 2.457 176.903 174.600 -0.257 0.000 1.032 61 S CA 1.311 59.381 58.200 -0.216 0.000 1.005 61 S CB -0.234 62.816 63.200 -0.250 0.000 0.867 61 S HN 0.353 nan 8.310 nan 0.000 0.449 62 Q N 0.600 120.131 119.800 -0.447 0.000 2.124 62 Q HA -0.061 4.279 4.340 0.000 0.000 0.202 62 Q C 2.542 178.437 176.000 -0.174 0.000 0.977 62 Q CA 1.002 56.575 55.803 -0.384 0.000 0.850 62 Q CB -1.188 27.166 28.738 -0.640 0.000 0.901 62 Q HN 0.560 nan 8.270 nan 0.000 0.429 63 C N 0.553 119.763 119.300 -0.150 0.000 2.429 63 C HA -0.102 4.358 4.460 0.000 0.000 0.277 63 C C 2.816 177.815 174.990 0.014 0.000 1.262 63 C CA 0.884 59.870 59.018 -0.053 0.000 1.733 63 C CB -0.771 26.949 27.740 -0.034 0.000 2.010 63 C HN 0.463 nan 8.230 nan 0.000 0.483 64 R N 0.734 121.226 120.500 -0.014 0.000 2.092 64 R HA -0.032 4.308 4.340 0.000 0.000 0.231 64 R C 1.814 178.116 176.300 0.003 0.000 1.119 64 R CA 1.538 57.642 56.100 0.006 0.000 0.970 64 R CB -0.982 29.312 30.300 -0.009 0.000 0.864 64 R HN 0.303 nan 8.270 nan 0.000 0.440 65 L N 0.097 121.311 121.223 -0.016 0.000 2.093 65 L HA -0.080 4.260 4.340 0.000 0.000 0.208 65 L C 2.146 179.018 176.870 0.003 0.000 1.085 65 L CA 2.159 56.990 54.840 -0.016 0.000 0.755 65 L CB -1.152 40.887 42.059 -0.034 0.000 0.904 65 L HN 0.414 nan 8.230 nan 0.000 0.435 66 H N -0.323 118.712 119.070 -0.058 0.000 2.353 66 H HA -0.126 4.431 4.556 0.000 0.000 0.300 66 H C 2.047 177.354 175.328 -0.035 0.000 1.090 66 H CA 2.034 58.055 56.048 -0.045 0.000 1.327 66 H CB 0.280 30.012 29.762 -0.051 0.000 1.383 66 H HN 0.431 nan 8.280 nan 0.000 0.508 67 E N 0.064 120.301 120.200 0.061 0.000 2.150 67 E HA -0.112 4.238 4.350 0.000 0.000 0.193 67 E C 2.292 178.861 176.600 -0.051 0.000 0.985 67 E CA 0.899 57.305 56.400 0.010 0.000 0.814 67 E CB 0.069 29.800 29.700 0.052 0.000 0.752 67 E HN 0.493 nan 8.360 nan 0.000 0.466 68 L N 0.345 121.542 121.223 -0.042 0.000 2.056 68 L HA -0.149 4.192 4.340 0.000 0.000 0.207 68 L C 2.647 179.475 176.870 -0.071 0.000 1.078 68 L CA 0.948 55.762 54.840 -0.044 0.000 0.749 68 L CB -0.150 41.892 42.059 -0.029 0.000 0.901 68 L HN 0.010 nan 8.230 nan 0.000 0.433 69 R N -0.100 120.337 120.500 -0.105 0.000 2.062 69 R HA -0.113 4.227 4.340 0.000 0.000 0.231 69 R C 1.822 178.028 176.300 -0.157 0.000 1.136 69 R CA 1.204 57.229 56.100 -0.126 0.000 0.948 69 R CB 0.088 30.300 30.300 -0.147 0.000 0.845 69 R HN 0.168 nan 8.270 nan 0.000 0.430 70 E N 0.436 120.484 120.200 -0.253 0.000 2.479 70 E HA 0.010 4.360 4.350 0.000 0.000 0.193 70 E C -0.300 176.224 176.600 -0.127 0.000 1.049 70 E CA 0.092 56.358 56.400 -0.224 0.000 0.870 70 E CB 0.422 29.892 29.700 -0.384 0.000 0.944 70 E HN 0.184 nan 8.360 nan 0.000 0.492 71 K N 1.222 121.563 120.400 -0.098 0.000 3.177 71 K HA -0.243 4.077 4.320 0.000 0.000 0.266 71 K C -0.145 176.427 176.600 -0.046 0.000 0.937 71 K CA 0.947 57.199 56.287 -0.058 0.000 0.702 71 K CB -1.089 31.383 32.500 -0.046 0.000 1.365 71 K HN 0.214 nan 8.250 nan 0.000 0.466 72 E N 0.112 120.288 120.200 -0.041 0.000 2.451 72 E HA 0.148 4.498 4.350 0.000 0.000 0.295 72 E C -1.039 175.570 176.600 0.015 0.000 0.966 72 E CA -0.893 55.496 56.400 -0.018 0.000 0.808 72 E CB 1.167 30.865 29.700 -0.004 0.000 1.242 72 E HN 0.265 nan 8.360 nan 0.000 0.412 73 R N 4.895 125.374 120.500 -0.036 0.000 2.504 73 R HA 0.080 4.420 4.340 0.000 0.000 0.291 73 R C 0.131 176.430 176.300 -0.002 0.000 0.974 73 R CA 0.062 56.121 56.100 -0.068 0.000 1.077 73 R CB 0.248 30.414 30.300 -0.224 0.000 0.926 73 R HN 0.637 nan 8.270 nan 0.000 0.407 74 I N 3.687 124.274 120.570 0.029 0.000 2.813 74 I HA -0.067 4.103 4.170 0.000 0.000 0.287 74 I C 0.205 176.295 176.117 -0.045 0.000 1.196 74 I CA 0.431 61.706 61.300 -0.041 0.000 1.421 74 I CB 0.777 38.685 38.000 -0.154 0.000 1.365 74 I HN 0.856 nan 8.210 nan 0.000 0.591 75 S N 5.359 121.024 115.700 -0.059 0.000 2.586 75 S HA 0.198 4.668 4.470 0.000 0.000 0.274 75 S C 0.965 175.576 174.600 0.019 0.000 1.281 75 S CA -0.894 57.308 58.200 0.003 0.000 1.035 75 S CB 1.768 64.977 63.200 0.015 0.000 0.962 75 S HN 0.523 nan 8.310 nan 0.000 0.512 76 V N 2.613 122.588 119.914 0.102 0.000 2.392 76 V HA -0.183 3.937 4.120 0.000 0.000 0.249 76 V C 2.924 179.089 176.094 0.119 0.000 1.059 76 V CA 2.269 64.665 62.300 0.161 0.000 1.051 76 V CB -1.841 30.142 31.823 0.266 0.000 0.658 76 V HN 1.026 nan 8.190 nan 0.000 0.455 77 A N 0.198 123.100 122.820 0.137 0.000 1.883 77 A HA -0.146 4.174 4.320 0.000 0.000 0.217 77 A C 2.442 179.886 177.584 -0.234 0.000 1.186 77 A CA 2.311 54.306 52.037 -0.070 0.000 0.624 77 A CB -0.830 18.223 19.000 0.088 0.000 0.822 77 A HN 0.574 nan 8.150 nan 0.000 0.444 78 A N -0.339 122.401 122.820 -0.134 0.000 1.873 78 A HA 0.228 4.548 4.320 0.000 0.000 0.215 78 A C 2.531 180.011 177.584 -0.173 0.000 1.186 78 A CA 1.995 53.933 52.037 -0.165 0.000 0.616 78 A CB -1.101 17.781 19.000 -0.198 0.000 0.823 78 A HN 1.099 nan 8.150 nan 0.000 0.442 79 A N 0.531 123.264 122.820 -0.145 0.000 1.908 79 A HA -0.166 4.154 4.320 0.000 0.000 0.218 79 A C 2.545 180.072 177.584 -0.095 0.000 1.181 79 A CA 2.672 54.646 52.037 -0.106 0.000 0.627 79 A CB -1.065 17.909 19.000 -0.043 0.000 0.818 79 A HN 1.034 nan 8.150 nan 0.000 0.445 80 S N -0.475 115.135 115.700 -0.150 0.000 2.383 80 S HA -0.162 4.308 4.470 0.000 0.000 0.227 80 S C 1.910 176.392 174.600 -0.197 0.000 1.026 80 S CA 1.568 59.653 58.200 -0.192 0.000 0.981 80 S CB -0.321 62.638 63.200 -0.401 0.000 0.818 80 S HN 0.575 nan 8.310 nan 0.000 0.472 81 K N 0.393 120.655 120.400 -0.231 0.000 2.217 81 K HA 0.102 4.422 4.320 0.000 0.000 0.202 81 K C 1.896 178.455 176.600 -0.068 0.000 1.051 81 K CA 0.877 57.068 56.287 -0.161 0.000 0.952 81 K CB -0.173 32.229 32.500 -0.162 0.000 0.736 81 K HN 0.320 nan 8.250 nan 0.000 0.453 82 I N 1.102 121.645 120.570 -0.046 0.000 2.179 82 I HA -0.270 3.900 4.170 0.000 0.000 0.242 82 I C 2.239 178.444 176.117 0.147 0.000 1.088 82 I CA 1.018 62.342 61.300 0.039 0.000 1.357 82 I CB -0.871 37.118 38.000 -0.018 0.000 1.051 82 I HN 0.248 nan 8.210 nan 0.000 0.409 83 L N 0.703 121.993 121.223 0.112 0.000 2.005 83 L HA -0.185 4.155 4.340 0.000 0.000 0.207 83 L C 2.869 179.754 176.870 0.024 0.000 1.072 83 L CA 2.181 57.107 54.840 0.144 0.000 0.744 83 L CB -0.880 41.236 42.059 0.095 0.000 0.895 83 L HN 0.229 nan 8.230 nan 0.000 0.433 84 S N -0.458 115.224 115.700 -0.030 0.000 2.365 84 S HA -0.282 4.188 4.470 0.000 0.000 0.225 84 S C 1.852 176.440 174.600 -0.020 0.000 1.039 84 S CA 2.173 60.338 58.200 -0.058 0.000 1.033 84 S CB -0.711 62.427 63.200 -0.103 0.000 0.887 84 S HN 0.715 nan 8.310 nan 0.000 0.447 85 N N 0.888 119.585 118.700 -0.006 0.000 2.188 85 N HA -0.034 4.706 4.740 0.000 0.000 0.184 85 N C 1.879 177.413 175.510 0.040 0.000 1.018 85 N CA 1.029 54.096 53.050 0.028 0.000 0.858 85 N CB -0.219 38.281 38.487 0.021 0.000 0.989 85 N HN 0.314 nan 8.380 nan 0.000 0.426 86 L N 1.530 122.754 121.223 0.002 0.000 1.976 86 L HA -0.108 4.232 4.340 0.000 0.000 0.209 86 L C 2.065 178.830 176.870 -0.175 0.000 1.071 86 L CA 1.622 56.378 54.840 -0.139 0.000 0.746 86 L CB -1.003 40.867 42.059 -0.316 0.000 0.890 86 L HN -0.004 nan 8.230 nan 0.000 0.432 87 V N -0.213 119.581 119.914 -0.200 0.000 2.324 87 V HA -0.366 3.754 4.120 0.000 0.000 0.250 87 V C 2.450 178.535 176.094 -0.016 0.000 1.060 87 V CA 2.263 64.461 62.300 -0.170 0.000 1.042 87 V CB -0.840 30.892 31.823 -0.150 0.000 0.650 87 V HN 0.615 nan 8.190 nan 0.000 0.450 88 Y N 0.044 120.285 120.300 -0.099 0.000 2.421 88 Y HA -0.189 4.361 4.550 0.000 0.000 0.292 88 Y C 2.557 178.403 175.900 -0.090 0.000 1.136 88 Y CA 1.250 59.304 58.100 -0.077 0.000 1.255 88 Y CB 0.090 38.507 38.460 -0.070 0.000 0.991 88 Y HN 0.252 nan 8.280 nan 0.000 0.552 89 Q N -0.868 118.865 119.800 -0.112 0.000 2.291 89 Q HA -0.152 4.188 4.340 0.000 0.000 0.205 89 Q C 0.618 176.361 176.000 -0.430 0.000 0.970 89 Q CA 1.333 56.963 55.803 -0.288 0.000 0.876 89 Q CB -0.210 28.334 28.738 -0.324 0.000 0.935 89 Q HN 0.685 nan 8.270 nan 0.000 0.455 90 Y N -0.016 120.130 120.300 -0.258 0.000 2.555 90 Y HA 0.198 4.748 4.550 0.000 0.000 0.259 90 Y C 0.471 176.247 175.900 -0.206 0.000 1.179 90 Y CA -0.485 57.485 58.100 -0.217 0.000 1.230 90 Y CB 0.463 38.790 38.460 -0.222 0.000 1.146 90 Y HN -0.184 nan 8.280 nan 0.000 0.526 91 K N 0.654 120.954 120.400 -0.167 0.000 2.453 91 K HA 0.200 4.520 4.320 0.000 0.000 0.280 91 K C 1.187 177.711 176.600 -0.126 0.000 1.045 91 K CA 1.381 57.564 56.287 -0.174 0.000 1.059 91 K CB -0.147 32.147 32.500 -0.344 0.000 0.901 91 K HN 0.557 nan 8.250 nan 0.000 0.475 92 G N 2.552 111.312 108.800 -0.066 0.000 2.258 92 G HA2 -0.334 3.626 3.960 0.000 0.000 0.233 92 G HA3 -0.334 3.626 3.960 0.000 0.000 0.233 92 G C 0.848 175.734 174.900 -0.023 0.000 1.006 92 G CA 0.292 45.364 45.100 -0.048 0.000 0.620 92 G HN 0.746 nan 8.290 nan 0.000 0.511 93 A N 0.159 122.978 122.820 -0.001 0.000 2.119 93 A HA 0.504 4.824 4.320 0.000 0.000 0.217 93 A C 2.636 180.228 177.584 0.013 0.000 1.153 93 A CA 2.403 54.458 52.037 0.029 0.000 0.692 93 A CB -0.499 18.574 19.000 0.120 0.000 0.799 93 A HN 2.543 nan 8.150 nan 0.000 0.458 94 G N -1.892 106.907 108.800 -0.001 0.000 2.154 94 G HA2 -0.144 3.816 3.960 0.000 0.000 0.186 94 G HA3 -0.144 3.816 3.960 0.000 0.000 0.186 94 G C 0.063 174.950 174.900 -0.022 0.000 1.000 94 G CA -0.043 45.050 45.100 -0.012 0.000 0.664 94 G HN 0.353 nan 8.290 nan 0.000 0.513 95 L N 1.064 122.267 121.223 -0.033 0.000 2.483 95 L HA 0.505 4.845 4.340 0.000 0.000 0.276 95 L C 0.875 177.728 176.870 -0.027 0.000 1.213 95 L CA 0.619 55.430 54.840 -0.048 0.000 0.843 95 L CB 1.374 43.372 42.059 -0.102 0.000 1.107 95 L HN 0.245 nan 8.230 nan 0.000 0.487 96 S N 5.227 120.919 115.700 -0.013 0.000 2.789 96 S HA 0.710 5.181 4.470 0.000 0.000 0.286 96 S C -0.723 173.880 174.600 0.006 0.000 1.153 96 S CA -0.796 57.401 58.200 -0.005 0.000 1.084 96 S CB 0.375 63.572 63.200 -0.004 0.000 1.036 96 S HN 0.544 nan 8.310 nan 0.000 0.484 97 M N 2.916 122.515 119.600 -0.001 0.000 2.365 97 M HA 0.636 5.116 4.480 0.000 0.000 0.288 97 M C -0.612 175.678 176.300 -0.018 0.000 1.152 97 M CA -0.855 54.446 55.300 0.002 0.000 0.948 97 M CB 1.544 34.151 32.600 0.011 0.000 1.729 97 M HN 0.541 nan 8.290 nan 0.000 0.487 98 G N 1.231 110.038 108.800 0.012 0.000 2.675 98 G HA2 0.623 4.583 3.960 0.000 0.000 0.297 98 G HA3 0.623 4.583 3.960 0.000 0.000 0.297 98 G C -1.445 173.480 174.900 0.040 0.000 1.399 98 G CA -0.368 44.759 45.100 0.044 0.000 0.981 98 G HN 0.799 nan 8.290 nan 0.000 0.519 99 T N 1.287 115.800 114.554 -0.068 0.000 2.896 99 T HA 0.641 4.991 4.350 0.000 0.000 0.297 99 T C -0.826 173.867 174.700 -0.012 0.000 1.108 99 T CA -0.564 61.527 62.100 -0.015 0.000 1.004 99 T CB 1.470 70.324 68.868 -0.023 0.000 1.159 99 T HN 0.283 nan 8.240 nan 0.000 0.499 100 M N 4.080 123.711 119.600 0.052 0.000 2.149 100 M HA 0.529 5.009 4.480 0.000 0.000 0.342 100 M C -0.783 175.566 176.300 0.081 0.000 1.068 100 M CA -0.562 54.791 55.300 0.089 0.000 0.991 100 M CB 1.197 33.884 32.600 0.145 0.000 1.596 100 M HN 0.371 nan 8.290 nan 0.000 0.439 101 I N 3.437 124.075 120.570 0.114 0.000 2.297 101 I HA 0.267 4.437 4.170 0.000 0.000 0.291 101 I C -0.651 175.572 176.117 0.177 0.000 1.033 101 I CA -0.340 61.034 61.300 0.123 0.000 1.253 101 I CB 0.252 38.324 38.000 0.120 0.000 1.396 101 I HN 0.634 nan 8.210 nan 0.000 0.476 102 C N 5.136 124.520 119.300 0.140 0.000 2.351 102 C HA 0.929 5.389 4.460 0.000 0.000 0.326 102 C C 0.738 175.847 174.990 0.198 0.000 1.272 102 C CA -0.440 58.676 59.018 0.163 0.000 1.650 102 C CB 0.797 28.613 27.740 0.127 0.000 2.257 102 C HN 0.994 nan 8.230 nan 0.000 0.505 103 G N 0.914 109.848 108.800 0.224 0.000 2.684 103 G HA2 0.611 4.571 3.960 0.000 0.000 0.290 103 G HA3 0.611 4.571 3.960 0.000 0.000 0.290 103 G C -2.276 172.804 174.900 0.299 0.000 1.425 103 G CA -0.178 45.084 45.100 0.272 0.000 0.822 103 G HN 0.506 nan 8.290 nan 0.000 0.482 104 Y N 1.489 121.899 120.300 0.183 0.000 2.475 104 Y HA 0.459 5.009 4.550 0.000 0.000 0.343 104 Y C 0.992 176.961 175.900 0.115 0.000 1.068 104 Y CA -0.660 57.531 58.100 0.151 0.000 1.307 104 Y CB 1.069 39.620 38.460 0.151 0.000 1.097 104 Y HN 0.796 nan 8.280 nan 0.000 0.530 105 T N -0.968 113.822 114.554 0.393 0.000 3.587 105 T HA 0.124 4.474 4.350 0.000 0.000 0.221 105 T C 0.954 175.790 174.700 0.227 0.000 0.921 105 T CA 0.977 63.207 62.100 0.217 0.000 1.426 105 T CB -0.079 68.860 68.868 0.118 0.000 1.340 105 T HN 0.466 nan 8.240 nan 0.000 0.423 106 E N 1.162 121.424 120.200 0.104 0.000 3.729 106 E HA -0.285 4.065 4.350 0.000 0.000 0.234 106 E C 1.169 177.817 176.600 0.081 0.000 0.708 106 E CA 1.301 57.757 56.400 0.093 0.000 0.924 106 E CB -2.079 27.683 29.700 0.105 0.000 1.497 106 E HN 1.175 nan 8.360 nan 0.000 0.422 107 G N 0.324 109.204 108.800 0.134 0.000 2.542 107 G HA2 -0.245 3.715 3.960 0.000 0.000 0.235 107 G HA3 -0.245 3.715 3.960 0.000 0.000 0.235 107 G C -2.631 172.076 174.900 -0.322 0.000 1.286 107 G CA -0.350 44.762 45.100 0.021 0.000 0.904 107 G HN 0.127 nan 8.290 nan 0.000 0.577 108 P HA 0.454 nan 4.420 nan 0.000 0.271 108 P C -0.357 176.890 177.300 -0.088 0.000 1.220 108 P CA 0.544 63.359 63.100 -0.475 0.000 0.768 108 P CB 1.172 32.661 31.700 -0.352 0.000 0.848 109 T N 3.734 118.291 114.554 0.005 0.000 3.032 109 T HA 0.581 4.931 4.350 0.000 0.000 0.312 109 T C -0.560 174.184 174.700 0.074 0.000 1.078 109 T CA -0.233 61.883 62.100 0.028 0.000 1.028 109 T CB 0.725 69.620 68.868 0.045 0.000 1.091 109 T HN 0.045 nan 8.240 nan 0.000 0.457 110 I N 2.567 123.156 120.570 0.032 0.000 2.498 110 I HA 0.522 4.692 4.170 0.000 0.000 0.290 110 I C -1.382 174.776 176.117 0.067 0.000 1.032 110 I CA -0.651 60.733 61.300 0.141 0.000 1.073 110 I CB 1.665 39.822 38.000 0.261 0.000 1.251 110 I HN 0.578 nan 8.210 nan 0.000 0.426 111 Y N 5.243 125.660 120.300 0.195 0.000 2.350 111 Y HA 0.396 4.946 4.550 0.000 0.000 0.338 111 Y C -0.765 175.136 175.900 0.001 0.000 0.961 111 Y CA -0.707 57.469 58.100 0.128 0.000 1.100 111 Y CB 1.653 40.151 38.460 0.062 0.000 1.179 111 Y HN 0.452 nan 8.280 nan 0.000 0.454 112 Y N 3.925 124.127 120.300 -0.165 0.000 2.327 112 Y HA 0.651 5.201 4.550 0.000 0.000 0.336 112 Y C -1.300 174.496 175.900 -0.174 0.000 1.035 112 Y CA -0.983 56.842 58.100 -0.459 0.000 1.165 112 Y CB 0.695 38.407 38.460 -1.247 0.000 1.181 112 Y HN 0.330 nan 8.280 nan 0.000 0.494 113 V N 7.177 126.620 119.914 -0.786 0.000 2.623 113 V HA 0.336 4.456 4.120 0.000 0.000 0.304 113 V C -1.179 174.500 176.094 -0.692 0.000 1.054 113 V CA -0.786 61.139 62.300 -0.624 0.000 0.882 113 V CB 1.754 33.420 31.823 -0.262 0.000 1.002 113 V HN 0.851 nan 8.190 nan 0.000 0.424 114 D N 2.163 122.208 120.400 -0.593 0.000 2.490 114 D HA 0.324 4.964 4.640 0.000 0.000 0.232 114 D C 0.955 177.165 176.300 -0.151 0.000 1.053 114 D CA -0.240 53.569 54.000 -0.319 0.000 0.914 114 D CB 1.753 42.432 40.800 -0.203 0.000 1.431 114 D HN 0.379 nan 8.370 nan 0.000 0.483 115 S N -0.419 115.230 115.700 -0.085 0.000 2.571 115 S HA -0.175 4.295 4.470 0.000 0.000 0.245 115 S C 0.979 175.566 174.600 -0.022 0.000 0.976 115 S CA 0.642 58.807 58.200 -0.057 0.000 0.954 115 S CB -0.313 62.860 63.200 -0.046 0.000 0.756 115 S HN 0.492 nan 8.310 nan 0.000 0.535 116 D N 1.451 121.846 120.400 -0.008 0.000 2.234 116 D HA 0.166 4.806 4.640 0.000 0.000 0.205 116 D C 1.598 177.946 176.300 0.079 0.000 0.962 116 D CA 1.215 55.233 54.000 0.031 0.000 0.855 116 D CB -0.166 40.660 40.800 0.044 0.000 0.951 116 D HN 0.600 nan 8.370 nan 0.000 0.500 117 G N -0.937 107.902 108.800 0.064 0.000 2.205 117 G HA2 -0.196 3.764 3.960 0.000 0.000 0.180 117 G HA3 -0.196 3.764 3.960 0.000 0.000 0.180 117 G C 0.450 175.352 174.900 0.003 0.000 1.004 117 G CA 0.169 45.345 45.100 0.128 0.000 0.670 117 G HN 0.287 nan 8.290 nan 0.000 0.496 118 T N 0.973 115.516 114.554 -0.017 0.000 2.884 118 T HA 0.529 4.879 4.350 0.000 0.000 0.298 118 T C 0.257 174.898 174.700 -0.097 0.000 0.998 118 T CA 0.434 62.521 62.100 -0.022 0.000 1.124 118 T CB 1.331 70.230 68.868 0.052 0.000 0.931 118 T HN 0.555 nan 8.240 nan 0.000 0.531 119 R N 3.368 123.853 120.500 -0.025 0.000 2.510 119 R HA 0.568 4.909 4.340 0.000 0.000 0.294 119 R C -1.831 174.557 176.300 0.148 0.000 1.056 119 R CA -0.537 55.561 56.100 -0.004 0.000 0.918 119 R CB 0.630 30.901 30.300 -0.048 0.000 1.187 119 R HN 0.559 nan 8.270 nan 0.000 0.437 120 L N 3.643 125.010 121.223 0.240 0.000 2.408 120 L HA 0.516 4.856 4.340 0.000 0.000 0.268 120 L C -0.658 176.445 176.870 0.388 0.000 0.986 120 L CA -0.950 54.086 54.840 0.327 0.000 0.820 120 L CB 2.405 44.681 42.059 0.361 0.000 1.303 120 L HN 0.534 nan 8.230 nan 0.000 0.411 121 K N 1.314 121.870 120.400 0.260 0.000 2.172 121 K HA 0.761 5.081 4.320 0.000 0.000 0.276 121 K C -0.291 176.415 176.600 0.176 0.000 1.013 121 K CA -0.217 56.051 56.287 -0.032 0.000 0.913 121 K CB 1.568 33.902 32.500 -0.278 0.000 1.055 121 K HN 0.770 nan 8.250 nan 0.000 0.461 122 G N 1.661 110.560 108.800 0.165 0.000 2.608 122 G HA2 0.138 4.098 3.960 0.000 0.000 0.291 122 G HA3 0.138 4.098 3.960 0.000 0.000 0.291 122 G C -0.781 174.006 174.900 -0.188 0.000 1.425 122 G CA -0.545 44.457 45.100 -0.163 0.000 0.787 122 G HN 0.614 nan 8.290 nan 0.000 0.484 123 D N -0.908 119.331 120.400 -0.268 0.000 2.338 123 D HA 0.174 4.814 4.640 0.000 0.000 0.208 123 D C 0.556 176.771 176.300 -0.142 0.000 0.997 123 D CA 0.960 54.904 54.000 -0.093 0.000 0.880 123 D CB 1.151 41.931 40.800 -0.033 0.000 0.980 123 D HN 0.230 nan 8.370 nan 0.000 0.509 124 I N 0.036 120.378 120.570 -0.380 0.000 2.619 124 I HA 0.338 4.508 4.170 0.000 0.000 0.292 124 I C -1.295 174.584 176.117 -0.397 0.000 1.100 124 I CA -0.643 60.510 61.300 -0.246 0.000 1.043 124 I CB 2.441 40.294 38.000 -0.246 0.000 1.239 124 I HN -0.306 nan 8.210 nan 0.000 0.420 125 F N 4.223 124.235 119.950 0.104 0.000 2.588 125 F HA 0.465 4.992 4.527 0.000 0.000 0.314 125 F C -0.738 174.994 175.800 -0.113 0.000 1.134 125 F CA -0.601 57.437 58.000 0.063 0.000 0.961 125 F CB 1.920 40.959 39.000 0.065 0.000 1.239 125 F HN 0.311 nan 8.300 nan 0.000 0.448 126 C N 3.393 122.604 119.300 -0.147 0.000 2.396 126 C HA 0.844 5.304 4.460 0.000 0.000 0.321 126 C C -0.564 174.327 174.990 -0.166 0.000 1.233 126 C CA -0.933 57.833 59.018 -0.420 0.000 1.440 126 C CB 1.214 28.230 27.740 -1.206 0.000 2.110 126 C HN 0.534 nan 8.230 nan 0.000 0.473 127 V N 3.058 122.943 119.914 -0.048 0.000 2.656 127 V HA 1.011 5.131 4.120 0.000 0.000 0.307 127 V C 0.333 176.447 176.094 0.034 0.000 1.051 127 V CA 0.482 62.798 62.300 0.026 0.000 0.893 127 V CB 1.477 33.363 31.823 0.106 0.000 0.999 127 V HN 1.392 nan 8.190 nan 0.000 0.426 128 G N 2.818 111.647 108.800 0.049 0.000 2.347 128 G HA2 0.136 4.096 3.960 0.000 0.000 0.477 128 G HA3 0.136 4.096 3.960 0.000 0.000 0.477 128 G C 0.450 175.394 174.900 0.073 0.000 1.349 128 G CA 0.042 45.177 45.100 0.060 0.000 1.000 128 G HN 1.242 nan 8.290 nan 0.000 0.605 129 S N -1.278 114.482 115.700 0.100 0.000 2.469 129 S HA 0.163 4.633 4.470 0.000 0.000 0.238 129 S C 1.975 176.681 174.600 0.178 0.000 0.998 129 S CA 1.946 60.231 58.200 0.142 0.000 0.957 129 S CB 0.129 63.457 63.200 0.214 0.000 0.764 129 S HN 2.039 nan 8.310 nan 0.000 0.514 130 G N 1.283 110.190 108.800 0.178 0.000 3.277 130 G HA2 0.199 4.159 3.960 0.000 0.000 0.243 130 G HA3 0.199 4.159 3.960 0.000 0.000 0.243 130 G C 1.215 176.214 174.900 0.166 0.000 1.107 130 G CA 0.147 45.415 45.100 0.280 0.000 0.771 130 G HN 0.689 nan 8.290 nan 0.000 0.544 131 Q N 0.912 120.738 119.800 0.043 0.000 2.045 131 Q HA -0.230 4.110 4.340 0.000 0.000 0.206 131 Q C 2.270 178.246 176.000 -0.040 0.000 0.991 131 Q CA 2.360 58.131 55.803 -0.052 0.000 0.851 131 Q CB -1.393 27.329 28.738 -0.028 0.000 0.911 131 Q HN 0.314 nan 8.270 nan 0.000 0.418 132 T N -1.610 112.898 114.554 -0.076 0.000 2.803 132 T HA -0.154 4.196 4.350 0.000 0.000 0.269 132 T C 1.426 176.034 174.700 -0.154 0.000 1.052 132 T CA 1.285 63.321 62.100 -0.106 0.000 1.136 132 T CB -0.462 68.202 68.868 -0.341 0.000 0.864 132 T HN 0.311 nan 8.240 nan 0.000 0.467 133 F N 2.318 122.323 119.950 0.090 0.000 2.163 133 F HA 0.358 4.885 4.527 0.000 0.000 0.297 133 F C 2.995 178.832 175.800 0.062 0.000 1.094 133 F CA 0.188 58.234 58.000 0.076 0.000 1.290 133 F CB -1.262 37.780 39.000 0.069 0.000 1.017 133 F HN 0.266 nan 8.300 nan 0.000 0.483 134 A N -0.805 122.120 122.820 0.176 0.000 1.902 134 A HA -0.220 4.100 4.320 0.000 0.000 0.217 134 A C 2.113 179.720 177.584 0.039 0.000 1.181 134 A CA 1.423 53.496 52.037 0.060 0.000 0.623 134 A CB -1.493 17.480 19.000 -0.045 0.000 0.818 134 A HN 0.470 nan 8.150 nan 0.000 0.443 135 Y N -0.104 120.213 120.300 0.029 0.000 2.181 135 Y HA -0.177 4.373 4.550 0.000 0.000 0.288 135 Y C 2.790 178.683 175.900 -0.012 0.000 1.146 135 Y CA 0.615 58.707 58.100 -0.013 0.000 1.164 135 Y CB -0.405 38.030 38.460 -0.042 0.000 0.982 135 Y HN 0.414 nan 8.280 nan 0.000 0.515 136 G N -0.601 108.308 108.800 0.181 0.000 2.440 136 G HA2 -0.249 3.711 3.960 0.000 0.000 0.218 136 G HA3 -0.249 3.711 3.960 0.000 0.000 0.218 136 G C 1.687 176.637 174.900 0.084 0.000 1.154 136 G CA 1.369 46.537 45.100 0.113 0.000 0.767 136 G HN 0.260 nan 8.290 nan 0.000 0.552 137 V N 0.386 120.351 119.914 0.085 0.000 2.270 137 V HA -0.096 4.024 4.120 0.000 0.000 0.245 137 V C 2.778 178.885 176.094 0.022 0.000 1.043 137 V CA 1.401 63.727 62.300 0.044 0.000 1.014 137 V CB -0.517 31.330 31.823 0.041 0.000 0.645 137 V HN 0.255 nan 8.190 nan 0.000 0.447 138 L N 0.301 121.537 121.223 0.022 0.000 1.970 138 L HA -0.204 4.136 4.340 0.000 0.000 0.212 138 L C 2.244 179.120 176.870 0.009 0.000 1.071 138 L CA 2.082 56.909 54.840 -0.022 0.000 0.751 138 L CB -1.077 40.967 42.059 -0.026 0.000 0.889 138 L HN 0.342 nan 8.230 nan 0.000 0.432 139 D N -1.139 119.285 120.400 0.041 0.000 2.271 139 D HA -0.145 4.495 4.640 0.000 0.000 0.207 139 D C 2.075 178.394 176.300 0.031 0.000 0.983 139 D CA 1.472 55.486 54.000 0.024 0.000 0.878 139 D CB 0.012 40.816 40.800 0.007 0.000 0.920 139 D HN 0.522 nan 8.370 nan 0.000 0.479 140 S N -1.159 114.557 115.700 0.026 0.000 2.512 140 S HA 0.100 4.570 4.470 0.000 0.000 0.216 140 S C 1.180 175.787 174.600 0.011 0.000 1.006 140 S CA -0.335 57.876 58.200 0.018 0.000 0.915 140 S CB 0.323 63.529 63.200 0.010 0.000 0.824 140 S HN -0.004 nan 8.310 nan 0.000 0.497 141 N N -0.049 118.655 118.700 0.007 0.000 2.166 141 N HA 0.250 4.990 4.740 0.000 0.000 0.213 141 N C -0.642 174.841 175.510 -0.045 0.000 1.222 141 N CA -0.366 52.672 53.050 -0.020 0.000 0.900 141 N CB 0.165 38.636 38.487 -0.026 0.000 1.055 141 N HN 0.524 nan 8.380 nan 0.000 0.515 142 Y N 1.774 121.984 120.300 -0.150 0.000 2.377 142 Y HA 0.384 4.934 4.550 0.000 0.000 0.330 142 Y C -0.597 175.259 175.900 -0.074 0.000 1.108 142 Y CA 0.016 57.998 58.100 -0.197 0.000 1.308 142 Y CB 0.371 38.680 38.460 -0.251 0.000 1.216 142 Y HN -0.259 nan 8.280 nan 0.000 0.518 143 K N 6.268 126.162 120.400 -0.842 0.000 2.523 143 K HA 0.067 4.387 4.320 0.000 0.000 0.257 143 K C -0.312 175.895 176.600 -0.654 0.000 0.932 143 K CA -0.683 55.285 56.287 -0.532 0.000 0.812 143 K CB 0.607 32.987 32.500 -0.200 0.000 1.326 143 K HN 0.843 nan 8.250 nan 0.000 0.433 144 W N 3.686 124.719 121.300 -0.446 0.000 2.421 144 W HA -0.138 4.522 4.660 0.000 0.000 0.270 144 W C -0.454 176.045 176.519 -0.032 0.000 1.233 144 W CA 1.609 58.856 57.345 -0.162 0.000 1.226 144 W CB 0.449 29.912 29.460 0.004 0.000 1.121 144 W HN 0.609 nan 8.180 nan 0.000 0.579 145 D N 1.351 121.737 120.400 -0.022 0.000 2.340 145 D HA -0.010 4.630 4.640 0.000 0.000 0.220 145 D C 0.631 176.912 176.300 -0.032 0.000 1.039 145 D CA 0.154 54.137 54.000 -0.028 0.000 0.866 145 D CB 0.177 41.002 40.800 0.043 0.000 0.913 145 D HN 0.016 nan 8.370 nan 0.000 0.523 146 L N 1.766 122.972 121.223 -0.028 0.000 2.516 146 L HA -0.084 4.256 4.340 0.000 0.000 0.288 146 L C 1.232 178.200 176.870 0.163 0.000 1.246 146 L CA 0.283 55.145 54.840 0.038 0.000 0.844 146 L CB 0.200 42.248 42.059 -0.018 0.000 1.106 146 L HN -0.059 nan 8.230 nan 0.000 0.509 147 S N 0.988 116.750 115.700 0.103 0.000 2.610 147 S HA 0.320 4.790 4.470 0.000 0.000 0.273 147 S C 1.215 175.934 174.600 0.199 0.000 1.274 147 S CA -0.876 57.393 58.200 0.115 0.000 1.023 147 S CB 1.251 64.473 63.200 0.037 0.000 0.962 147 S HN 0.320 nan 8.310 nan 0.000 0.523 148 V N 1.602 121.641 119.914 0.208 0.000 2.380 148 V HA -0.199 3.921 4.120 0.000 0.000 0.251 148 V C 2.797 178.851 176.094 -0.066 0.000 1.063 148 V CA 2.428 64.799 62.300 0.118 0.000 1.055 148 V CB -1.070 30.748 31.823 -0.008 0.000 0.657 148 V HN 1.064 nan 8.190 nan 0.000 0.455 149 E N -0.182 119.994 120.200 -0.040 0.000 2.072 149 E HA -0.251 4.099 4.350 0.000 0.000 0.191 149 E C 1.819 178.390 176.600 -0.049 0.000 0.985 149 E CA 1.577 57.935 56.400 -0.070 0.000 0.801 149 E CB -0.050 29.622 29.700 -0.045 0.000 0.750 149 E HN 0.605 nan 8.360 nan 0.000 0.452 150 D N 0.279 120.663 120.400 -0.027 0.000 2.123 150 D HA -0.070 4.570 4.640 0.000 0.000 0.200 150 D C 1.833 178.138 176.300 0.008 0.000 0.976 150 D CA 1.352 55.345 54.000 -0.011 0.000 0.831 150 D CB -0.364 40.422 40.800 -0.024 0.000 0.974 150 D HN 0.267 nan 8.370 nan 0.000 0.469 151 A N 0.842 123.624 122.820 -0.063 0.000 1.883 151 A HA -0.158 4.162 4.320 0.000 0.000 0.217 151 A C 2.381 179.948 177.584 -0.030 0.000 1.186 151 A CA 1.031 52.990 52.037 -0.130 0.000 0.624 151 A CB -0.890 17.669 19.000 -0.735 0.000 0.822 151 A HN 0.216 nan 8.150 nan 0.000 0.444 152 L N -2.271 118.872 121.223 -0.135 0.000 2.012 152 L HA -0.242 4.098 4.340 0.000 0.000 0.210 152 L C 2.618 179.475 176.870 -0.021 0.000 1.073 152 L CA 2.128 56.896 54.840 -0.121 0.000 0.748 152 L CB -0.652 41.273 42.059 -0.223 0.000 0.891 152 L HN 0.625 nan 8.230 nan 0.000 0.431 153 Y N 0.302 120.542 120.300 -0.100 0.000 2.145 153 Y HA -0.314 4.236 4.550 0.000 0.000 0.286 153 Y C 2.428 178.308 175.900 -0.034 0.000 1.145 153 Y CA 1.657 59.708 58.100 -0.081 0.000 1.148 153 Y CB -0.148 38.260 38.460 -0.087 0.000 0.981 153 Y HN 0.053 nan 8.280 nan 0.000 0.507 154 L N 0.489 121.771 121.223 0.098 0.000 2.043 154 L HA -0.115 4.225 4.340 0.000 0.000 0.212 154 L C 2.370 179.247 176.870 0.013 0.000 1.075 154 L CA 2.412 57.266 54.840 0.023 0.000 0.752 154 L CB -1.391 40.653 42.059 -0.025 0.000 0.891 154 L HN 0.326 nan 8.230 nan 0.000 0.432 155 G N -0.805 108.086 108.800 0.152 0.000 2.453 155 G HA2 -0.336 3.624 3.960 0.000 0.000 0.215 155 G HA3 -0.336 3.624 3.960 0.000 0.000 0.215 155 G C 1.675 176.584 174.900 0.014 0.000 1.201 155 G CA 0.830 46.044 45.100 0.189 0.000 0.784 155 G HN 0.460 nan 8.290 nan 0.000 0.545 156 K N 0.294 120.646 120.400 -0.080 0.000 2.074 156 K HA -0.207 4.114 4.320 0.000 0.000 0.209 156 K C 2.564 179.037 176.600 -0.212 0.000 1.048 156 K CA 1.640 57.837 56.287 -0.151 0.000 0.926 156 K CB -0.133 32.206 32.500 -0.268 0.000 0.713 156 K HN 0.174 nan 8.250 nan 0.000 0.444 157 R N 0.669 120.956 120.500 -0.355 0.000 2.092 157 R HA 0.010 4.350 4.340 0.000 0.000 0.231 157 R C 2.064 178.312 176.300 -0.087 0.000 1.119 157 R CA 1.877 57.794 56.100 -0.306 0.000 0.970 157 R CB -0.492 29.564 30.300 -0.407 0.000 0.864 157 R HN 0.116 nan 8.270 nan 0.000 0.440 158 S N 0.168 115.842 115.700 -0.043 0.000 2.402 158 S HA -0.031 4.439 4.470 0.000 0.000 0.229 158 S C 1.611 176.243 174.600 0.052 0.000 1.021 158 S CA 0.967 59.181 58.200 0.024 0.000 0.974 158 S CB -0.149 63.072 63.200 0.034 0.000 0.800 158 S HN 0.201 nan 8.310 nan 0.000 0.484 159 I N 1.096 121.687 120.570 0.035 0.000 2.353 159 I HA -0.018 4.152 4.170 0.000 0.000 0.248 159 I C 2.149 178.298 176.117 0.055 0.000 1.119 159 I CA 0.685 62.014 61.300 0.049 0.000 1.417 159 I CB -1.333 36.694 38.000 0.044 0.000 1.078 159 I HN 0.262 nan 8.210 nan 0.000 0.421 160 L N 1.535 122.783 121.223 0.042 0.000 2.043 160 L HA -0.182 4.158 4.340 0.000 0.000 0.212 160 L C 2.548 179.512 176.870 0.158 0.000 1.075 160 L CA 2.227 57.111 54.840 0.073 0.000 0.752 160 L CB -0.794 41.307 42.059 0.070 0.000 0.891 160 L HN 0.207 nan 8.230 nan 0.000 0.432 161 A N -0.868 122.065 122.820 0.188 0.000 1.898 161 A HA -0.047 4.273 4.320 0.000 0.000 0.216 161 A C 2.436 180.094 177.584 0.124 0.000 1.181 161 A CA 1.737 53.917 52.037 0.237 0.000 0.620 161 A CB -1.124 17.996 19.000 0.200 0.000 0.819 161 A HN 0.559 nan 8.150 nan 0.000 0.442 162 A N 0.058 122.957 122.820 0.132 0.000 1.845 162 A HA 0.139 4.459 4.320 0.000 0.000 0.215 162 A C 2.564 180.140 177.584 -0.013 0.000 1.195 162 A CA 2.358 54.470 52.037 0.125 0.000 0.616 162 A CB -1.310 17.796 19.000 0.177 0.000 0.832 162 A HN 1.181 nan 8.150 nan 0.000 0.443 163 A N -0.903 121.922 122.820 0.008 0.000 1.927 163 A HA -0.301 4.019 4.320 0.000 0.000 0.220 163 A C 2.061 179.578 177.584 -0.113 0.000 1.185 163 A CA 2.605 54.615 52.037 -0.045 0.000 0.639 163 A CB -0.998 17.981 19.000 -0.034 0.000 0.820 163 A HN 0.798 nan 8.150 nan 0.000 0.451 164 H N -0.602 118.338 119.070 -0.216 0.000 2.270 164 H HA -0.042 4.514 4.556 0.000 0.000 0.299 164 H C 2.314 177.442 175.328 -0.334 0.000 1.077 164 H CA 2.109 57.970 56.048 -0.312 0.000 1.294 164 H CB -0.035 29.589 29.762 -0.230 0.000 1.371 164 H HN 0.267 nan 8.280 nan 0.000 0.491 165 R N 0.450 120.633 120.500 -0.528 0.000 2.062 165 R HA -0.011 4.329 4.340 0.000 0.000 0.229 165 R C 0.149 176.115 176.300 -0.558 0.000 1.128 165 R CA 0.730 56.383 56.100 -0.745 0.000 0.960 165 R CB -0.785 28.698 30.300 -1.362 0.000 0.855 165 R HN 0.387 nan 8.270 nan 0.000 0.432 166 D N 0.199 120.342 120.400 -0.428 0.000 2.348 166 D HA 0.152 4.792 4.640 0.000 0.000 0.253 166 D C 0.628 176.798 176.300 -0.216 0.000 1.161 166 D CA 0.078 53.984 54.000 -0.155 0.000 0.876 166 D CB 1.487 42.335 40.800 0.080 0.000 1.160 166 D HN 0.115 nan 8.370 nan 0.000 0.459 167 A N 3.795 126.416 122.820 -0.332 0.000 2.066 167 A HA -0.143 4.177 4.320 0.000 0.000 0.218 167 A C 1.059 178.364 177.584 -0.466 0.000 1.157 167 A CA 0.905 52.662 52.037 -0.466 0.000 0.670 167 A CB -0.435 18.180 19.000 -0.641 0.000 0.804 167 A HN 0.664 nan 8.150 nan 0.000 0.453 168 Y N 0.187 120.477 120.300 -0.018 0.000 2.466 168 Y HA 0.283 4.833 4.550 0.000 0.000 0.272 168 Y C 0.637 176.529 175.900 -0.013 0.000 1.169 168 Y CA -0.551 57.543 58.100 -0.011 0.000 1.285 168 Y CB -0.069 38.399 38.460 0.013 0.000 1.078 168 Y HN 0.092 nan 8.280 nan 0.000 0.523 169 S N -0.710 115.030 115.700 0.067 0.000 2.568 169 S HA 0.849 5.319 4.470 0.000 0.000 0.302 169 S C 0.347 174.936 174.600 -0.018 0.000 1.082 169 S CA -0.229 57.997 58.200 0.043 0.000 1.009 169 S CB 2.089 65.325 63.200 0.060 0.000 1.069 169 S HN 0.473 nan 8.310 nan 0.000 0.500 170 G N -0.201 108.591 108.800 -0.014 0.000 2.339 170 G HA2 0.509 4.469 3.960 0.000 0.000 0.275 170 G HA3 0.509 4.469 3.960 0.000 0.000 0.275 170 G C 0.131 175.014 174.900 -0.029 0.000 1.323 170 G CA 0.206 45.281 45.100 -0.042 0.000 0.927 170 G HN 1.753 nan 8.290 nan 0.000 0.486 171 G N -0.872 107.902 108.800 -0.043 0.000 3.675 171 G HA2 0.335 4.295 3.960 0.000 0.000 0.275 171 G HA3 0.335 4.295 3.960 0.000 0.000 0.275 171 G C 0.731 175.625 174.900 -0.009 0.000 1.648 171 G CA 1.614 46.695 45.100 -0.031 0.000 1.093 171 G HN 2.788 nan 8.290 nan 0.000 0.617 172 S N -1.160 114.546 115.700 0.011 0.000 2.618 172 S HA 0.782 5.252 4.470 0.000 0.000 0.277 172 S C -0.883 173.751 174.600 0.056 0.000 1.138 172 S CA -0.046 58.174 58.200 0.034 0.000 0.844 172 S CB 2.398 65.615 63.200 0.028 0.000 1.127 172 S HN 1.489 nan 8.310 nan 0.000 0.474 173 V N 1.616 121.585 119.914 0.092 0.000 2.547 173 V HA 0.534 4.654 4.120 0.000 0.000 0.299 173 V C -0.577 175.603 176.094 0.143 0.000 1.040 173 V CA -0.731 61.643 62.300 0.124 0.000 0.913 173 V CB 1.280 33.192 31.823 0.150 0.000 0.992 173 V HN 0.955 nan 8.190 nan 0.000 0.449 174 N N 3.462 122.267 118.700 0.174 0.000 2.354 174 N HA 0.690 5.430 4.740 0.000 0.000 0.287 174 N C -1.325 174.363 175.510 0.297 0.000 1.016 174 N CA -0.515 52.684 53.050 0.247 0.000 0.871 174 N CB 1.896 40.577 38.487 0.325 0.000 1.299 174 N HN 0.545 nan 8.380 nan 0.000 0.482 175 L N 2.580 123.937 121.223 0.223 0.000 2.334 175 L HA 0.587 4.927 4.340 0.000 0.000 0.276 175 L C -1.229 175.761 176.870 0.199 0.000 1.014 175 L CA -0.751 54.225 54.840 0.227 0.000 0.815 175 L CB 0.946 43.108 42.059 0.172 0.000 1.268 175 L HN 0.499 nan 8.230 nan 0.000 0.428 176 Y N 0.269 120.695 120.300 0.210 0.000 2.534 176 Y HA 0.367 4.917 4.550 0.000 0.000 0.345 176 Y C -0.595 175.507 175.900 0.336 0.000 1.031 176 Y CA -0.749 57.517 58.100 0.277 0.000 1.022 176 Y CB 1.895 40.432 38.460 0.128 0.000 1.292 176 Y HN 0.464 nan 8.280 nan 0.000 0.459 177 H N 2.122 121.481 119.070 0.481 0.000 2.589 177 H HA 0.694 5.250 4.556 0.000 0.000 0.335 177 H C -1.764 173.818 175.328 0.423 0.000 1.019 177 H CA -0.873 55.416 56.048 0.403 0.000 1.213 177 H CB 1.247 31.283 29.762 0.456 0.000 1.472 177 H HN 0.498 nan 8.280 nan 0.000 0.508 178 V N 5.709 125.887 119.914 0.440 0.000 2.370 178 V HA 0.196 4.316 4.120 0.000 0.000 0.279 178 V C 0.611 176.843 176.094 0.229 0.000 1.029 178 V CA -0.387 62.115 62.300 0.337 0.000 0.870 178 V CB 1.155 33.205 31.823 0.379 0.000 0.984 178 V HN 0.901 nan 8.190 nan 0.000 0.451 179 T N 0.281 114.858 114.554 0.039 0.000 2.927 179 T HA 0.394 4.744 4.350 0.000 0.000 0.286 179 T C 0.867 175.400 174.700 -0.278 0.000 1.040 179 T CA -0.409 61.611 62.100 -0.133 0.000 1.010 179 T CB 1.886 70.589 68.868 -0.276 0.000 1.177 179 T HN 0.637 nan 8.240 nan 0.000 0.546 180 E N 0.057 119.706 120.200 -0.919 0.000 2.265 180 E HA -0.099 4.251 4.350 0.000 0.000 0.196 180 E C -0.164 176.363 176.600 -0.122 0.000 0.996 180 E CA 0.841 56.828 56.400 -0.688 0.000 0.832 180 E CB 0.064 29.282 29.700 -0.803 0.000 0.756 180 E HN 0.616 nan 8.360 nan 0.000 0.491 184 W N -0.303 120.965 121.300 -0.055 0.000 2.509 184 W HA 0.790 5.450 4.660 0.000 0.000 0.351 184 W C -1.074 175.468 176.519 0.038 0.000 1.107 184 W CA -1.292 56.085 57.345 0.053 0.000 1.264 184 W CB 0.908 30.474 29.460 0.178 0.000 1.312 184 W HN 0.269 nan 8.180 nan 0.000 0.608 185 I N 3.072 123.917 120.570 0.459 0.000 2.410 185 I HA 0.109 4.279 4.170 0.000 0.000 0.286 185 I C -0.791 175.445 176.117 0.198 0.000 1.009 185 I CA -1.388 60.051 61.300 0.231 0.000 1.111 185 I CB 0.688 38.694 38.000 0.010 0.000 1.262 185 I HN 0.425 nan 8.210 nan 0.000 0.443 186 Y N 6.235 126.540 120.300 0.009 0.000 2.544 186 Y HA 0.117 4.667 4.550 0.000 0.000 0.330 186 Y C 0.566 176.215 175.900 -0.418 0.000 1.136 186 Y CA 0.405 58.256 58.100 -0.416 0.000 1.417 186 Y CB 0.279 38.536 38.460 -0.338 0.000 1.229 186 Y HN 0.397 nan 8.280 nan 0.000 0.532 187 H N 5.335 124.060 119.070 -0.575 0.000 2.507 187 H HA 0.315 4.871 4.556 0.000 0.000 0.271 187 H C 0.857 175.814 175.328 -0.619 0.000 1.224 187 H CA 0.413 56.210 56.048 -0.419 0.000 1.000 187 H CB -0.166 29.534 29.762 -0.104 0.000 1.663 187 H HN 0.986 nan 8.280 nan 0.000 0.548 188 G N 1.673 109.664 108.800 -1.348 0.000 2.846 188 G HA2 -0.265 3.695 3.960 0.000 0.000 0.660 188 G HA3 -0.265 3.695 3.960 0.000 0.000 0.660 188 G C -0.352 174.029 174.900 -0.865 0.000 1.464 188 G CA -0.513 43.935 45.100 -1.086 0.000 0.891 188 G HN 0.504 nan 8.290 nan 0.000 0.552 189 N N 0.609 118.946 118.700 -0.606 0.000 2.446 189 N HA 0.361 5.101 4.740 0.000 0.000 0.265 189 N C -0.873 174.323 175.510 -0.523 0.000 0.975 189 N CA -0.518 52.325 53.050 -0.346 0.000 0.928 189 N CB 0.524 38.988 38.487 -0.038 0.000 1.160 189 N HN 0.575 nan 8.380 nan 0.000 0.495 190 H N 1.832 120.911 119.070 0.015 0.000 2.595 190 H HA 0.106 4.662 4.556 0.000 0.000 0.313 190 H C -0.751 174.586 175.328 0.015 0.000 1.023 190 H CA -0.604 55.450 56.048 0.010 0.000 1.218 190 H CB 0.996 30.756 29.762 -0.003 0.000 1.403 190 H HN 0.623 nan 8.280 nan 0.000 0.477 191 D N 2.820 123.278 120.400 0.098 0.000 2.472 191 D HA -0.056 4.584 4.640 0.000 0.000 0.248 191 D C 1.069 177.406 176.300 0.061 0.000 1.174 191 D CA -0.030 54.007 54.000 0.063 0.000 0.883 191 D CB 1.076 41.909 40.800 0.055 0.000 1.149 191 D HN 0.190 nan 8.370 nan 0.000 0.488 192 V N 4.394 124.325 119.914 0.028 0.000 2.490 192 V HA -0.132 3.988 4.120 0.000 0.000 0.250 192 V C 2.372 178.447 176.094 -0.031 0.000 1.061 192 V CA 2.016 64.314 62.300 -0.003 0.000 1.064 192 V CB -0.987 30.813 31.823 -0.038 0.000 0.670 192 V HN 0.813 nan 8.190 nan 0.000 0.461 193 G N 0.251 109.035 108.800 -0.027 0.000 2.545 193 G HA2 -0.285 3.675 3.960 0.000 0.000 0.217 193 G HA3 -0.285 3.675 3.960 0.000 0.000 0.217 193 G C 1.434 176.363 174.900 0.048 0.000 1.218 193 G CA 1.125 46.208 45.100 -0.028 0.000 0.787 193 G HN 0.576 nan 8.290 nan 0.000 0.571 194 E N -0.141 120.131 120.200 0.120 0.000 2.150 194 E HA -0.048 4.302 4.350 0.000 0.000 0.193 194 E C 2.380 179.071 176.600 0.152 0.000 0.985 194 E CA 0.531 57.044 56.400 0.189 0.000 0.814 194 E CB -0.164 29.624 29.700 0.147 0.000 0.752 194 E HN 0.312 nan 8.360 nan 0.000 0.466 195 L N 0.602 121.879 121.223 0.090 0.000 2.046 195 L HA -0.144 4.197 4.340 0.000 0.000 0.208 195 L C 2.003 178.883 176.870 0.016 0.000 1.077 195 L CA 1.526 56.399 54.840 0.055 0.000 0.747 195 L CB -0.564 41.516 42.059 0.033 0.000 0.896 195 L HN 0.082 nan 8.230 nan 0.000 0.432 196 F N -0.836 118.985 119.950 -0.215 0.000 2.069 196 F HA -0.280 4.247 4.527 0.000 0.000 0.298 196 F C 1.963 177.593 175.800 -0.283 0.000 1.113 196 F CA 2.121 59.865 58.000 -0.426 0.000 1.214 196 F CB -0.622 37.908 39.000 -0.783 0.000 0.978 196 F HN 0.137 nan 8.300 nan 0.000 0.474 197 W N 0.874 122.183 121.300 0.016 0.000 2.355 197 W HA -0.183 4.477 4.660 0.000 0.000 0.309 197 W C 2.689 179.152 176.519 -0.094 0.000 1.206 197 W CA 1.275 58.591 57.345 -0.049 0.000 1.284 197 W CB -0.546 28.951 29.460 0.063 0.000 1.145 197 W HN -0.055 nan 8.180 nan 0.000 0.502 198 K N 0.691 121.207 120.400 0.194 0.000 1.969 198 K HA -0.237 4.083 4.320 0.000 0.000 0.216 198 K C 1.758 178.388 176.600 0.051 0.000 1.048 198 K CA 2.358 58.710 56.287 0.108 0.000 0.948 198 K CB -0.791 31.766 32.500 0.095 0.000 0.726 198 K HN -0.022 nan 8.250 nan 0.000 0.442 199 V N 2.188 122.113 119.914 0.019 0.000 2.380 199 V HA -0.293 3.827 4.120 0.000 0.000 0.251 199 V C 2.567 178.656 176.094 -0.009 0.000 1.063 199 V CA 2.213 64.531 62.300 0.029 0.000 1.055 199 V CB -0.614 31.231 31.823 0.037 0.000 0.657 199 V HN 0.468 nan 8.190 nan 0.000 0.455 200 K N 0.190 120.522 120.400 -0.114 0.000 1.973 200 K HA -0.266 4.054 4.320 0.000 0.000 0.212 200 K C 2.305 178.904 176.600 -0.002 0.000 1.047 200 K CA 2.144 58.376 56.287 -0.092 0.000 0.937 200 K CB -0.260 32.098 32.500 -0.237 0.000 0.721 200 K HN 0.611 nan 8.250 nan 0.000 0.440 201 E N 0.680 120.901 120.200 0.035 0.000 2.021 201 E HA -0.266 4.084 4.350 0.000 0.000 0.200 201 E C 1.821 178.429 176.600 0.014 0.000 1.015 201 E CA 1.942 58.364 56.400 0.036 0.000 0.824 201 E CB -0.091 29.636 29.700 0.045 0.000 0.762 201 E HN 0.377 nan 8.360 nan 0.000 0.454 202 E N 0.200 120.408 120.200 0.014 0.000 2.049 202 E HA -0.258 4.092 4.350 0.000 0.000 0.198 202 E C 2.194 178.786 176.600 -0.013 0.000 1.007 202 E CA 1.637 58.037 56.400 -0.000 0.000 0.809 202 E CB -0.146 29.557 29.700 0.004 0.000 0.749 202 E HN 0.388 nan 8.360 nan 0.000 0.450 203 E N -0.998 119.197 120.200 -0.008 0.000 2.158 203 E HA -0.084 4.266 4.350 0.000 0.000 0.191 203 E C 1.230 177.804 176.600 -0.042 0.000 0.982 203 E CA 0.732 57.117 56.400 -0.026 0.000 0.823 203 E CB 0.198 29.890 29.700 -0.014 0.000 0.766 203 E HN 0.347 nan 8.360 nan 0.000 0.468 204 G N 0.791 109.571 108.800 -0.033 0.000 2.199 204 G HA2 -0.342 3.619 3.960 0.000 0.000 0.254 204 G HA3 -0.342 3.619 3.960 0.000 0.000 0.254 204 G C 0.468 175.335 174.900 -0.054 0.000 0.982 204 G CA 0.597 45.679 45.100 -0.030 0.000 0.632 204 G HN 0.517 nan 8.290 nan 0.000 0.529 205 S N -0.624 115.006 115.700 -0.116 0.000 2.634 205 S HA 0.609 5.079 4.470 0.000 0.000 0.261 205 S C 0.686 175.186 174.600 -0.166 0.000 1.271 205 S CA 0.491 58.544 58.200 -0.245 0.000 0.985 205 S CB 0.515 63.429 63.200 -0.477 0.000 0.968 205 S HN 1.342 nan 8.310 nan 0.000 0.568 206 F N -0.581 119.307 119.950 -0.102 0.000 3.080 206 F HA -0.183 4.344 4.527 0.000 0.000 0.292 206 F C 1.178 176.970 175.800 -0.014 0.000 0.891 206 F CA 0.467 58.412 58.000 -0.092 0.000 1.086 206 F CB -2.757 36.046 39.000 -0.329 0.000 1.095 206 F HN 0.811 nan 8.300 nan 0.000 0.633 207 N N 1.087 119.853 118.700 0.110 0.000 2.069 207 N HA -0.221 4.519 4.740 0.000 0.000 0.191 207 N C 1.668 177.257 175.510 0.133 0.000 1.031 207 N CA 2.028 55.137 53.050 0.099 0.000 0.852 207 N CB -0.246 38.270 38.487 0.049 0.000 1.018 207 N HN 0.418 nan 8.380 nan 0.000 0.423 208 N N -0.482 118.303 118.700 0.142 0.000 2.348 208 N HA -0.080 4.660 4.740 0.000 0.000 0.185 208 N C -0.698 174.915 175.510 0.172 0.000 1.019 208 N CA 0.298 53.431 53.050 0.139 0.000 0.880 208 N CB 0.006 38.570 38.487 0.129 0.000 0.965 208 N HN 0.034 nan 8.380 nan 0.000 0.437 209 V N 2.490 122.546 119.914 0.238 0.000 2.508 209 V HA 0.053 4.173 4.120 0.000 0.000 0.281 209 V C 0.581 176.837 176.094 0.270 0.000 1.041 209 V CA -0.483 61.976 62.300 0.266 0.000 1.016 209 V CB 0.788 32.830 31.823 0.365 0.000 0.984 209 V HN 0.110 nan 8.190 nan 0.000 0.478 210 I N 4.973 125.684 120.570 0.235 0.000 2.517 210 I HA 0.352 4.522 4.170 0.000 0.000 0.285 210 I C 0.891 177.176 176.117 0.279 0.000 1.106 210 I CA 0.909 62.332 61.300 0.204 0.000 1.402 210 I CB 0.387 38.469 38.000 0.137 0.000 1.399 210 I HN 0.764 nan 8.210 nan 0.000 0.535 211 G N 0.000 108.923 108.800 0.206 0.000 5.446 211 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 211 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 211 G CA 0.000 45.155 45.100 0.091 0.000 0.502 211 G HN 0.000 nan 8.290 nan 0.000 0.925