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 2gpl_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 0.000 174.756 174.700 0.094 0.000 1.109 1 T CA 0.000 62.153 62.100 0.089 0.000 1.349 1 T CB 0.000 68.906 68.868 0.063 0.000 0.612 2 T N 2.752 117.353 114.554 0.078 0.000 2.879 2 T HA 0.803 5.153 4.350 0.000 0.000 0.290 2 T C -0.483 174.251 174.700 0.056 0.000 0.993 2 T CA -0.865 61.279 62.100 0.074 0.000 0.975 2 T CB 1.667 70.587 68.868 0.087 0.000 0.981 2 T HN 0.866 nan 8.240 nan 0.000 0.439 3 T N 1.889 116.469 114.554 0.043 0.000 2.933 3 T HA 0.802 5.152 4.350 0.000 0.000 0.305 3 T C -0.943 173.775 174.700 0.030 0.000 1.092 3 T CA -1.011 61.115 62.100 0.044 0.000 1.008 3 T CB 1.508 70.405 68.868 0.050 0.000 1.102 3 T HN 0.585 nan 8.240 nan 0.000 0.469 4 L N -0.608 120.644 121.223 0.049 0.000 2.409 4 L HA 1.066 5.407 4.340 0.000 0.000 0.255 4 L C -1.449 175.488 176.870 0.110 0.000 1.027 4 L CA -1.429 53.448 54.840 0.062 0.000 0.834 4 L CB 1.104 43.189 42.059 0.043 0.000 1.426 4 L HN 1.300 nan 8.230 nan 0.000 0.411 5 A N 1.813 124.731 122.820 0.163 0.000 2.512 5 A HA 0.761 5.081 4.320 0.000 0.000 0.294 5 A C -1.475 176.238 177.584 0.215 0.000 1.054 5 A CA -0.382 51.731 52.037 0.127 0.000 0.756 5 A CB 1.076 20.159 19.000 0.138 0.000 1.293 5 A HN 1.047 nan 8.150 nan 0.000 0.395 6 F N -0.146 119.861 119.950 0.095 0.000 2.599 6 F HA 0.865 5.392 4.527 0.000 0.000 0.311 6 F C -0.416 175.508 175.800 0.206 0.000 1.076 6 F CA -1.011 57.039 58.000 0.084 0.000 0.937 6 F CB 1.520 40.534 39.000 0.023 0.000 1.282 6 F HN 0.583 nan 8.300 nan 0.000 0.460 7 R N 2.561 123.316 120.500 0.425 0.000 2.368 7 R HA 0.732 5.072 4.340 0.000 0.000 0.302 7 R C -1.313 175.348 176.300 0.602 0.000 1.002 7 R CA -0.572 55.779 56.100 0.418 0.000 0.929 7 R CB 1.280 31.804 30.300 0.374 0.000 1.073 7 R HN 0.861 nan 8.270 nan 0.000 0.464 8 F N -0.720 119.117 119.950 -0.188 0.000 2.831 8 F HA 0.225 4.752 4.527 0.000 0.000 0.318 8 F C -0.849 174.100 175.800 -1.417 0.000 1.174 8 F CA -1.450 56.031 58.000 -0.866 0.000 0.918 8 F CB 1.015 39.842 39.000 -0.289 0.000 1.364 8 F HN 0.240 nan 8.300 nan 0.000 0.475 9 Q N 2.640 121.281 119.800 -1.932 0.000 2.436 9 Q HA -0.055 4.285 4.340 0.000 0.000 0.292 9 Q C 0.220 175.689 176.000 -0.885 0.000 1.229 9 Q CA 0.272 55.385 55.803 -1.149 0.000 1.008 9 Q CB 0.465 28.833 28.738 -0.616 0.000 1.220 9 Q HN 0.741 nan 8.270 nan 0.000 0.432 10 K N 2.551 123.000 120.400 0.083 0.000 2.702 10 K HA -0.170 4.150 4.320 0.000 0.000 0.197 10 K C 0.823 177.476 176.600 0.089 0.000 1.024 10 K CA 1.157 57.488 56.287 0.073 0.000 0.913 10 K CB -0.741 31.792 32.500 0.056 0.000 0.766 10 K HN 0.677 nan 8.250 nan 0.000 0.503 11 G N -0.664 107.666 108.800 -0.783 0.000 3.407 11 G HA2 0.687 4.647 3.960 0.000 0.000 0.187 11 G HA3 0.687 4.647 3.960 0.000 0.000 0.187 11 G C -0.843 174.081 174.900 0.040 0.000 1.262 11 G CA -0.758 44.241 45.100 -0.169 0.000 0.808 11 G HN 0.128 nan 8.290 nan 0.000 0.687 12 I N 0.843 121.623 120.570 0.351 0.000 2.582 12 I HA 0.393 4.563 4.170 0.000 0.000 0.292 12 I C -1.194 175.054 176.117 0.218 0.000 1.066 12 I CA -0.690 60.775 61.300 0.275 0.000 1.053 12 I CB 2.535 40.637 38.000 0.169 0.000 1.241 12 I HN 0.079 nan 8.210 nan 0.000 0.421 13 I N 6.113 126.515 120.570 -0.279 0.000 2.404 13 I HA 0.444 4.614 4.170 0.000 0.000 0.293 13 I C -0.336 175.617 176.117 -0.273 0.000 0.992 13 I CA -0.739 60.310 61.300 -0.418 0.000 1.149 13 I CB 1.793 39.159 38.000 -1.057 0.000 1.315 13 I HN 0.135 nan 8.210 nan 0.000 0.446 14 V N 5.449 125.360 119.914 -0.006 0.000 2.483 14 V HA 0.786 4.906 4.120 0.000 0.000 0.297 14 V C 0.002 176.175 176.094 0.132 0.000 1.027 14 V CA -0.575 61.757 62.300 0.053 0.000 0.855 14 V CB 1.690 33.541 31.823 0.046 0.000 0.995 14 V HN 0.877 nan 8.190 nan 0.000 0.424 15 A N 4.742 127.624 122.820 0.104 0.000 2.393 15 A HA 0.995 5.315 4.320 0.000 0.000 0.306 15 A C -0.772 176.873 177.584 0.102 0.000 1.050 15 A CA -0.550 51.563 52.037 0.126 0.000 0.724 15 A CB 2.099 21.156 19.000 0.095 0.000 1.248 15 A HN 1.590 nan 8.150 nan 0.000 0.424 16 V N -0.026 119.957 119.914 0.114 0.000 3.159 16 V HA 0.791 4.911 4.120 0.000 0.000 0.308 16 V C -0.580 175.565 176.094 0.085 0.000 1.190 16 V CA -0.599 61.752 62.300 0.085 0.000 1.037 16 V CB 1.915 33.779 31.823 0.069 0.000 1.060 16 V HN 1.026 nan 8.190 nan 0.000 0.437 17 D N 1.365 121.803 120.400 0.064 0.000 2.507 17 D HA 0.463 5.103 4.640 0.000 0.000 0.280 17 D C 0.357 176.686 176.300 0.048 0.000 1.219 17 D CA 0.189 54.222 54.000 0.054 0.000 1.085 17 D CB 1.827 42.652 40.800 0.042 0.000 1.134 17 D HN 1.293 nan 8.370 nan 0.000 0.583 18 S N -1.874 113.845 115.700 0.032 0.000 3.041 18 S HA 0.175 4.645 4.470 0.000 0.000 0.250 18 S C 0.105 174.706 174.600 0.002 0.000 0.898 18 S CA -0.831 57.382 58.200 0.022 0.000 1.100 18 S CB 0.051 63.267 63.200 0.027 0.000 1.149 18 S HN 0.561 nan 8.310 nan 0.000 0.540 19 R N 1.212 121.713 120.500 0.001 0.000 2.428 19 R HA 0.802 5.142 4.340 0.000 0.000 0.294 19 R C -0.945 175.349 176.300 -0.010 0.000 1.000 19 R CA -0.142 55.948 56.100 -0.016 0.000 0.960 19 R CB 1.289 31.580 30.300 -0.014 0.000 1.076 19 R HN 0.394 nan 8.270 nan 0.000 0.475 20 A N 2.358 125.155 122.820 -0.039 0.000 2.381 20 A HA 0.514 4.834 4.320 0.000 0.000 0.299 20 A C -1.060 176.481 177.584 -0.072 0.000 1.049 20 A CA -0.689 51.326 52.037 -0.036 0.000 0.715 20 A CB 1.698 20.679 19.000 -0.032 0.000 1.222 20 A HN 0.797 nan 8.150 nan 0.000 0.428 21 T N -0.762 113.768 114.554 -0.040 0.000 2.893 21 T HA 0.763 5.113 4.350 0.000 0.000 0.293 21 T C -0.349 174.355 174.700 0.007 0.000 1.027 21 T CA -0.110 61.966 62.100 -0.039 0.000 0.988 21 T CB 1.883 70.786 68.868 0.059 0.000 1.043 21 T HN 1.691 nan 8.240 nan 0.000 0.461 22 A N 1.852 124.738 122.820 0.110 0.000 2.511 22 A HA 0.826 5.146 4.320 0.000 0.000 0.340 22 A C 1.210 178.897 177.584 0.172 0.000 1.396 22 A CA 0.147 52.281 52.037 0.162 0.000 0.887 22 A CB -0.804 18.374 19.000 0.296 0.000 1.145 22 A HN 2.148 nan 8.150 nan 0.000 0.497 23 G N 2.261 111.101 108.800 0.066 0.000 2.588 23 G HA2 -0.306 3.654 3.960 0.000 0.000 0.273 23 G HA3 -0.306 3.654 3.960 0.000 0.000 0.273 23 G C 0.639 175.633 174.900 0.158 0.000 1.211 23 G CA 0.383 45.531 45.100 0.079 0.000 0.958 23 G HN 0.640 nan 8.290 nan 0.000 0.543 24 N N 0.429 119.256 118.700 0.213 0.000 2.254 24 N HA 0.097 4.837 4.740 0.000 0.000 0.190 24 N C 0.475 176.132 175.510 0.244 0.000 1.107 24 N CA 0.407 53.602 53.050 0.243 0.000 0.869 24 N CB 0.335 38.929 38.487 0.180 0.000 0.983 24 N HN 0.619 nan 8.380 nan 0.000 0.487 25 W N 2.633 123.972 121.300 0.066 0.000 2.322 25 W HA 0.294 4.954 4.660 0.000 0.000 0.307 25 W C -1.056 175.493 176.519 0.050 0.000 1.220 25 W CA -0.394 56.977 57.345 0.044 0.000 1.210 25 W CB 0.719 30.194 29.460 0.026 0.000 1.223 25 W HN -0.393 nan 8.180 nan 0.000 0.511 26 V N 8.899 128.367 119.914 -0.743 0.000 2.356 26 V HA 0.061 4.181 4.120 0.000 0.000 0.258 26 V C 1.245 176.605 176.094 -1.224 0.000 1.065 26 V CA 0.548 62.411 62.300 -0.728 0.000 0.935 26 V CB 0.064 31.613 31.823 -0.457 0.000 1.061 26 V HN 0.803 nan 8.190 nan 0.000 0.484 27 A N 4.123 126.487 122.820 -0.760 0.000 1.897 27 A HA 0.109 4.429 4.320 0.000 0.000 0.215 27 A C 1.239 178.685 177.584 -0.229 0.000 1.181 27 A CA 1.418 53.220 52.037 -0.392 0.000 0.620 27 A CB 0.076 19.049 19.000 -0.044 0.000 0.821 27 A HN 0.765 nan 8.150 nan 0.000 0.443 28 S N -2.580 113.005 115.700 -0.192 0.000 2.550 28 S HA 0.472 4.943 4.470 0.000 0.000 0.270 28 S C -0.736 173.801 174.600 -0.104 0.000 1.145 28 S CA -0.589 57.542 58.200 -0.115 0.000 0.852 28 S CB 1.336 64.506 63.200 -0.050 0.000 1.119 28 S HN 0.253 nan 8.310 nan 0.000 0.465 29 Q N 1.492 121.245 119.800 -0.078 0.000 2.171 29 Q HA 0.155 4.495 4.340 0.000 0.000 0.218 29 Q C 0.446 176.430 176.000 -0.027 0.000 0.822 29 Q CA 0.327 56.096 55.803 -0.058 0.000 0.987 29 Q CB 1.206 29.906 28.738 -0.064 0.000 1.144 29 Q HN 0.835 nan 8.270 nan 0.000 0.494 30 T N -2.700 111.841 114.554 -0.021 0.000 3.355 30 T HA 0.366 4.716 4.350 0.000 0.000 0.276 30 T C 0.189 174.888 174.700 -0.001 0.000 1.003 30 T CA -0.273 61.824 62.100 -0.005 0.000 0.943 30 T CB -0.067 68.799 68.868 -0.003 0.000 1.158 30 T HN -0.220 nan 8.240 nan 0.000 0.513 31 V N 1.738 121.651 119.914 -0.002 0.000 2.546 31 V HA 0.439 4.559 4.120 0.000 0.000 0.284 31 V C 0.092 176.189 176.094 0.005 0.000 1.050 31 V CA -0.794 61.505 62.300 -0.001 0.000 0.981 31 V CB 1.016 32.838 31.823 -0.002 0.000 0.990 31 V HN 0.339 nan 8.190 nan 0.000 0.474 32 K N 3.703 124.101 120.400 -0.004 0.000 2.250 32 K HA 0.315 4.635 4.320 0.000 0.000 0.280 32 K C 0.547 177.136 176.600 -0.019 0.000 1.098 32 K CA 0.120 56.400 56.287 -0.012 0.000 0.916 32 K CB 0.441 32.920 32.500 -0.036 0.000 1.209 32 K HN 0.459 nan 8.250 nan 0.000 0.461 33 K N 0.968 121.364 120.400 -0.007 0.000 2.437 33 K HA 0.132 4.452 4.320 0.000 0.000 0.198 33 K C -0.371 176.197 176.600 -0.053 0.000 1.024 33 K CA 0.025 56.304 56.287 -0.014 0.000 1.148 33 K CB 0.539 33.046 32.500 0.011 0.000 0.860 33 K HN 0.132 nan 8.250 nan 0.000 0.515 34 V N 3.103 122.954 119.914 -0.105 0.000 2.349 34 V HA 0.211 4.331 4.120 0.000 0.000 0.284 34 V C -0.350 175.582 176.094 -0.269 0.000 1.014 34 V CA -0.839 61.313 62.300 -0.246 0.000 0.826 34 V CB 1.242 32.785 31.823 -0.466 0.000 1.009 34 V HN 0.128 nan 8.190 nan 0.000 0.431 35 I N 3.907 124.355 120.570 -0.203 0.000 2.416 35 I HA 0.248 4.418 4.170 0.000 0.000 0.288 35 I C 0.832 176.817 176.117 -0.220 0.000 1.051 35 I CA 0.026 61.232 61.300 -0.157 0.000 1.375 35 I CB 0.898 38.856 38.000 -0.070 0.000 1.407 35 I HN 0.671 nan 8.210 nan 0.000 0.516 36 E N 6.292 126.370 120.200 -0.203 0.000 1.856 36 E HA 0.137 4.487 4.350 0.000 0.000 0.263 36 E C 1.211 177.811 176.600 0.001 0.000 1.137 36 E CA -0.300 55.994 56.400 -0.176 0.000 1.007 36 E CB 0.518 30.151 29.700 -0.113 0.000 1.117 36 E HN 0.404 nan 8.360 nan 0.000 0.438 37 I N 1.851 122.427 120.570 0.010 0.000 2.113 37 I HA -0.297 3.873 4.170 0.000 0.000 0.242 37 I C 0.865 177.047 176.117 0.108 0.000 1.064 37 I CA 1.663 62.995 61.300 0.055 0.000 1.320 37 I CB -1.333 36.706 38.000 0.067 0.000 1.028 37 I HN 0.529 nan 8.210 nan 0.000 0.406 38 N N -2.597 116.226 118.700 0.205 0.000 3.355 38 N HA 0.184 4.924 4.740 0.000 0.000 0.238 38 N C -2.707 173.018 175.510 0.360 0.000 1.466 38 N CA -1.180 52.012 53.050 0.236 0.000 0.882 38 N CB 0.529 39.136 38.487 0.200 0.000 1.406 38 N HN -0.359 nan 8.380 nan 0.000 0.500 39 P HA -0.020 nan 4.420 nan 0.000 0.221 39 P C -0.100 176.808 177.300 -0.653 0.000 1.141 39 P CA 1.425 64.270 63.100 -0.425 0.000 0.794 39 P CB -0.107 31.204 31.700 -0.650 0.000 0.764 40 F N -3.011 117.004 119.950 0.108 0.000 2.752 40 F HA 0.253 4.780 4.527 0.000 0.000 0.310 40 F C 1.007 176.975 175.800 0.279 0.000 1.097 40 F CA -0.130 57.958 58.000 0.147 0.000 1.238 40 F CB 0.298 39.340 39.000 0.070 0.000 1.061 40 F HN -0.286 nan 8.300 nan 0.000 0.591 41 L N 1.527 123.021 121.223 0.450 0.000 2.346 41 L HA 0.596 4.936 4.340 0.000 0.000 0.274 41 L C -0.825 176.154 176.870 0.182 0.000 1.007 41 L CA -0.663 54.352 54.840 0.293 0.000 0.818 41 L CB 2.453 44.632 42.059 0.200 0.000 1.284 41 L HN -0.118 nan 8.230 nan 0.000 0.424 42 L N 1.416 122.676 121.223 0.062 0.000 2.370 42 L HA 0.833 5.173 4.340 0.000 0.000 0.266 42 L C -0.053 176.768 176.870 -0.081 0.000 1.002 42 L CA -0.595 54.162 54.840 -0.138 0.000 0.818 42 L CB 2.310 44.195 42.059 -0.290 0.000 1.325 42 L HN 0.674 nan 8.230 nan 0.000 0.418 43 G N -0.133 108.590 108.800 -0.127 0.000 2.571 43 G HA2 0.632 4.592 3.960 0.000 0.000 0.304 43 G HA3 0.632 4.592 3.960 0.000 0.000 0.304 43 G C -0.786 174.060 174.900 -0.090 0.000 1.314 43 G CA -0.370 44.692 45.100 -0.062 0.000 0.975 43 G HN 0.495 nan 8.290 nan 0.000 0.485 44 T N -0.707 113.822 114.554 -0.042 0.000 2.929 44 T HA 0.678 5.028 4.350 0.000 0.000 0.284 44 T C 0.116 174.812 174.700 -0.006 0.000 1.014 44 T CA -0.777 61.304 62.100 -0.032 0.000 1.051 44 T CB 1.871 70.740 68.868 0.003 0.000 1.028 44 T HN 0.535 nan 8.240 nan 0.000 0.485 45 M N 2.582 122.181 119.600 -0.002 0.000 2.101 45 M HA 0.625 5.105 4.480 0.000 0.000 0.340 45 M C -1.284 175.032 176.300 0.027 0.000 1.057 45 M CA -0.619 54.689 55.300 0.013 0.000 0.984 45 M CB 0.481 33.084 32.600 0.006 0.000 1.560 45 M HN 1.006 nan 8.290 nan 0.000 0.435 46 A N 3.859 126.700 122.820 0.035 0.000 2.488 46 A HA 0.883 5.203 4.320 0.000 0.000 0.298 46 A C 0.005 177.612 177.584 0.039 0.000 1.044 46 A CA 0.227 52.291 52.037 0.044 0.000 0.693 46 A CB 1.232 20.272 19.000 0.066 0.000 1.272 46 A HN 1.353 nan 8.150 nan 0.000 0.402 47 G N 0.894 109.712 108.800 0.031 0.000 2.826 47 G HA2 0.342 4.302 3.960 0.000 0.000 0.233 47 G HA3 0.342 4.302 3.960 0.000 0.000 0.233 47 G C 0.680 175.588 174.900 0.013 0.000 1.296 47 G CA 0.100 45.213 45.100 0.022 0.000 1.001 47 G HN 2.215 nan 8.290 nan 0.000 0.576 48 G N 0.369 109.178 108.800 0.016 0.000 2.338 48 G HA2 0.676 4.636 3.960 0.000 0.000 0.295 48 G HA3 0.676 4.636 3.960 0.000 0.000 0.295 48 G C 1.094 176.005 174.900 0.019 0.000 1.132 48 G CA 1.326 46.432 45.100 0.010 0.000 0.922 48 G HN 1.804 nan 8.290 nan 0.000 0.427 49 A N 3.488 126.314 122.820 0.011 0.000 1.859 49 A HA 0.001 4.321 4.320 0.000 0.000 0.217 49 A C 2.811 180.408 177.584 0.021 0.000 1.198 49 A CA 2.704 54.749 52.037 0.014 0.000 0.629 49 A CB -0.876 18.129 19.000 0.007 0.000 0.830 49 A HN 1.298 nan 8.150 nan 0.000 0.446 50 A N -0.300 122.523 122.820 0.006 0.000 1.883 50 A HA -0.234 4.086 4.320 0.000 0.000 0.217 50 A C 1.806 179.403 177.584 0.022 0.000 1.186 50 A CA 2.123 54.157 52.037 -0.004 0.000 0.624 50 A CB -0.832 18.134 19.000 -0.057 0.000 0.822 50 A HN 0.499 nan 8.150 nan 0.000 0.444 51 D N -0.396 120.022 120.400 0.030 0.000 2.116 51 D HA -0.155 4.485 4.640 0.000 0.000 0.193 51 D C 2.092 178.523 176.300 0.220 0.000 0.998 51 D CA 1.639 55.715 54.000 0.127 0.000 0.836 51 D CB -0.705 40.163 40.800 0.113 0.000 0.951 51 D HN 0.472 nan 8.370 nan 0.000 0.449 52 C N 0.217 119.599 119.300 0.137 0.000 2.462 52 C HA -0.077 4.383 4.460 0.000 0.000 0.278 52 C C 2.717 177.781 174.990 0.122 0.000 1.253 52 C CA 0.355 59.451 59.018 0.131 0.000 1.713 52 C CB -0.936 26.846 27.740 0.070 0.000 2.049 52 C HN 0.416 nan 8.230 nan 0.000 0.477 53 Q N -0.477 119.371 119.800 0.080 0.000 2.077 53 Q HA -0.259 4.081 4.340 0.000 0.000 0.206 53 Q C 2.004 178.037 176.000 0.055 0.000 0.989 53 Q CA 2.053 57.887 55.803 0.053 0.000 0.853 53 Q CB -0.290 28.471 28.738 0.038 0.000 0.907 53 Q HN 0.726 nan 8.270 nan 0.000 0.418 54 F N -0.942 118.943 119.950 -0.107 0.000 2.060 54 F HA -0.181 4.346 4.527 0.000 0.000 0.295 54 F C 1.488 177.171 175.800 -0.196 0.000 1.120 54 F CA 1.673 59.525 58.000 -0.247 0.000 1.205 54 F CB -0.454 38.246 39.000 -0.500 0.000 0.986 54 F HN 0.147 nan 8.300 nan 0.000 0.470 55 W N 0.715 122.134 121.300 0.198 0.000 2.425 55 W HA -0.065 4.595 4.660 0.000 0.000 0.277 55 W C 2.275 178.917 176.519 0.205 0.000 1.231 55 W CA 0.912 58.345 57.345 0.147 0.000 1.248 55 W CB -0.266 29.247 29.460 0.088 0.000 1.117 55 W HN 0.076 nan 8.180 nan 0.000 0.568 56 E N -0.783 119.598 120.200 0.302 0.000 2.230 56 E HA -0.096 4.254 4.350 0.000 0.000 0.192 56 E C 1.955 178.623 176.600 0.112 0.000 0.987 56 E CA 1.178 57.697 56.400 0.198 0.000 0.841 56 E CB -0.059 29.708 29.700 0.112 0.000 0.783 56 E HN 0.110 nan 8.360 nan 0.000 0.481 57 T N 0.204 114.782 114.554 0.041 0.000 2.812 57 T HA -0.155 4.195 4.350 0.000 0.000 0.264 57 T C 1.191 175.885 174.700 -0.010 0.000 1.042 57 T CA 0.949 63.031 62.100 -0.030 0.000 1.140 57 T CB -0.293 68.507 68.868 -0.114 0.000 0.870 57 T HN 0.404 nan 8.240 nan 0.000 0.445 58 W N 1.919 123.084 121.300 -0.226 0.000 2.338 58 W HA -0.113 4.547 4.660 0.000 0.000 0.304 58 W C 1.821 178.341 176.519 0.002 0.000 1.212 58 W CA 0.577 57.829 57.345 -0.154 0.000 1.264 58 W CB -0.643 28.736 29.460 -0.134 0.000 1.142 58 W HN 0.151 nan 8.180 nan 0.000 0.512 59 L N 1.729 123.046 121.223 0.156 0.000 2.012 59 L HA -0.022 4.318 4.340 0.000 0.000 0.210 59 L C 2.449 179.208 176.870 -0.186 0.000 1.073 59 L CA 2.773 57.560 54.840 -0.087 0.000 0.748 59 L CB -1.568 40.562 42.059 0.119 0.000 0.891 59 L HN 0.143 nan 8.230 nan 0.000 0.431 60 G N -1.588 107.164 108.800 -0.081 0.000 2.469 60 G HA2 -0.298 3.662 3.960 0.000 0.000 0.219 60 G HA3 -0.298 3.662 3.960 0.000 0.000 0.219 60 G C 1.589 176.419 174.900 -0.116 0.000 1.150 60 G CA 1.028 46.091 45.100 -0.062 0.000 0.763 60 G HN 0.507 nan 8.290 nan 0.000 0.561 61 S N 0.275 115.866 115.700 -0.182 0.000 2.382 61 S HA -0.106 4.364 4.470 0.000 0.000 0.228 61 S C 2.452 176.897 174.600 -0.257 0.000 1.027 61 S CA 1.210 59.292 58.200 -0.196 0.000 0.991 61 S CB -0.181 62.895 63.200 -0.207 0.000 0.823 61 S HN 0.333 nan 8.310 nan 0.000 0.469 62 Q N 0.361 119.895 119.800 -0.445 0.000 2.167 62 Q HA -0.009 4.331 4.340 0.000 0.000 0.202 62 Q C 2.472 178.356 176.000 -0.194 0.000 0.970 62 Q CA 0.863 56.420 55.803 -0.409 0.000 0.855 62 Q CB -0.954 27.369 28.738 -0.692 0.000 0.911 62 Q HN 0.555 nan 8.270 nan 0.000 0.438 63 C N 0.388 119.592 119.300 -0.160 0.000 2.440 63 C HA -0.064 4.396 4.460 0.000 0.000 0.278 63 C C 2.793 177.785 174.990 0.003 0.000 1.295 63 C CA 0.670 59.648 59.018 -0.067 0.000 1.738 63 C CB -0.689 27.020 27.740 -0.053 0.000 1.987 63 C HN 0.446 nan 8.230 nan 0.000 0.492 64 R N 0.865 121.352 120.500 -0.022 0.000 2.096 64 R HA -0.039 4.301 4.340 0.000 0.000 0.235 64 R C 1.842 178.142 176.300 -0.001 0.000 1.127 64 R CA 1.560 57.660 56.100 -0.001 0.000 0.968 64 R CB -0.989 29.303 30.300 -0.014 0.000 0.861 64 R HN 0.276 nan 8.270 nan 0.000 0.440 65 L N 0.310 121.520 121.223 -0.022 0.000 2.083 65 L HA -0.110 4.230 4.340 0.000 0.000 0.209 65 L C 2.121 178.993 176.870 0.003 0.000 1.083 65 L CA 2.149 56.977 54.840 -0.020 0.000 0.752 65 L CB -1.248 40.786 42.059 -0.042 0.000 0.899 65 L HN 0.418 nan 8.230 nan 0.000 0.433 66 H N -0.006 119.025 119.070 -0.065 0.000 2.293 66 H HA -0.143 4.413 4.556 0.000 0.000 0.300 66 H C 2.059 177.361 175.328 -0.044 0.000 1.082 66 H CA 2.125 58.141 56.048 -0.053 0.000 1.308 66 H CB 0.218 29.945 29.762 -0.059 0.000 1.375 66 H HN 0.407 nan 8.280 nan 0.000 0.495 67 E N 0.017 120.253 120.200 0.060 0.000 2.204 67 E HA -0.134 4.216 4.350 0.000 0.000 0.195 67 E C 2.252 178.818 176.600 -0.056 0.000 0.990 67 E CA 0.992 57.392 56.400 -0.000 0.000 0.821 67 E CB 0.039 29.764 29.700 0.041 0.000 0.750 67 E HN 0.510 nan 8.360 nan 0.000 0.477 68 L N 0.070 121.264 121.223 -0.048 0.000 2.109 68 L HA -0.102 4.238 4.340 0.000 0.000 0.207 68 L C 2.576 179.402 176.870 -0.074 0.000 1.086 68 L CA 0.812 55.623 54.840 -0.048 0.000 0.760 68 L CB -0.085 41.955 42.059 -0.032 0.000 0.910 68 L HN -0.021 nan 8.230 nan 0.000 0.437 69 R N -0.134 120.301 120.500 -0.108 0.000 2.057 69 R HA -0.074 4.267 4.340 0.000 0.000 0.229 69 R C 1.731 177.935 176.300 -0.160 0.000 1.136 69 R CA 1.036 57.061 56.100 -0.126 0.000 0.952 69 R CB 0.137 30.355 30.300 -0.138 0.000 0.848 69 R HN 0.139 nan 8.270 nan 0.000 0.430 70 E N 0.494 120.536 120.200 -0.263 0.000 2.465 70 E HA 0.015 4.366 4.350 0.000 0.000 0.191 70 E C -0.341 176.171 176.600 -0.147 0.000 1.053 70 E CA 0.044 56.298 56.400 -0.243 0.000 0.869 70 E CB 0.424 29.869 29.700 -0.425 0.000 0.977 70 E HN 0.130 nan 8.360 nan 0.000 0.483 71 K N 1.423 121.754 120.400 -0.114 0.000 3.356 71 K HA -0.243 4.077 4.320 0.000 0.000 0.270 71 K C -0.220 176.345 176.600 -0.059 0.000 0.901 71 K CA 0.941 57.186 56.287 -0.070 0.000 0.688 71 K CB -1.027 31.440 32.500 -0.054 0.000 1.460 71 K HN 0.236 nan 8.250 nan 0.000 0.458 72 E N 0.008 120.175 120.200 -0.056 0.000 2.451 72 E HA 0.129 4.479 4.350 0.000 0.000 0.295 72 E C -1.016 175.593 176.600 0.016 0.000 0.966 72 E CA -0.871 55.512 56.400 -0.028 0.000 0.808 72 E CB 1.085 30.776 29.700 -0.016 0.000 1.242 72 E HN 0.273 nan 8.360 nan 0.000 0.412 73 R N 4.297 124.772 120.500 -0.042 0.000 2.523 73 R HA 0.047 4.387 4.340 0.000 0.000 0.281 73 R C 0.066 176.372 176.300 0.010 0.000 0.969 73 R CA 0.245 56.300 56.100 -0.076 0.000 1.093 73 R CB 0.305 30.465 30.300 -0.234 0.000 0.917 73 R HN 0.594 nan 8.270 nan 0.000 0.408 74 I N 3.536 124.111 120.570 0.007 0.000 2.696 74 I HA 0.002 4.172 4.170 0.000 0.000 0.284 74 I C 0.226 176.286 176.117 -0.096 0.000 1.129 74 I CA 0.169 61.389 61.300 -0.133 0.000 1.410 74 I CB 0.963 38.760 38.000 -0.338 0.000 1.399 74 I HN 0.860 nan 8.210 nan 0.000 0.579 75 S N 5.319 120.960 115.700 -0.099 0.000 2.592 75 S HA 0.163 4.633 4.470 0.000 0.000 0.271 75 S C 0.987 175.583 174.600 -0.006 0.000 1.326 75 S CA -0.860 57.329 58.200 -0.018 0.000 1.024 75 S CB 1.723 64.926 63.200 0.005 0.000 0.921 75 S HN 0.520 nan 8.310 nan 0.000 0.527 76 V N 2.353 122.318 119.914 0.085 0.000 2.490 76 V HA -0.145 3.975 4.120 0.000 0.000 0.250 76 V C 2.917 179.057 176.094 0.075 0.000 1.061 76 V CA 2.143 64.528 62.300 0.141 0.000 1.064 76 V CB -1.874 30.108 31.823 0.264 0.000 0.670 76 V HN 1.018 nan 8.190 nan 0.000 0.461 77 A N 0.326 123.195 122.820 0.082 0.000 1.883 77 A HA -0.150 4.171 4.320 0.000 0.000 0.217 77 A C 2.433 179.858 177.584 -0.264 0.000 1.186 77 A CA 2.290 54.235 52.037 -0.155 0.000 0.624 77 A CB -0.827 18.189 19.000 0.026 0.000 0.822 77 A HN 0.573 nan 8.150 nan 0.000 0.444 78 A N -0.485 122.242 122.820 -0.156 0.000 1.929 78 A HA 0.263 4.583 4.320 0.000 0.000 0.216 78 A C 2.484 179.960 177.584 -0.180 0.000 1.176 78 A CA 1.840 53.773 52.037 -0.173 0.000 0.628 78 A CB -0.934 17.951 19.000 -0.192 0.000 0.816 78 A HN 1.018 nan 8.150 nan 0.000 0.444 79 A N 0.526 123.250 122.820 -0.161 0.000 1.877 79 A HA -0.120 4.200 4.320 0.000 0.000 0.216 79 A C 2.556 180.079 177.584 -0.101 0.000 1.186 79 A CA 2.466 54.431 52.037 -0.120 0.000 0.620 79 A CB -1.063 17.898 19.000 -0.064 0.000 0.822 79 A HN 1.006 nan 8.150 nan 0.000 0.443 80 S N -0.283 115.330 115.700 -0.146 0.000 2.382 80 S HA -0.194 4.276 4.470 0.000 0.000 0.228 80 S C 1.913 176.400 174.600 -0.189 0.000 1.027 80 S CA 1.689 59.784 58.200 -0.175 0.000 0.991 80 S CB -0.352 62.646 63.200 -0.337 0.000 0.823 80 S HN 0.564 nan 8.310 nan 0.000 0.469 81 K N 0.630 120.891 120.400 -0.232 0.000 2.288 81 K HA 0.190 4.510 4.320 0.000 0.000 0.201 81 K C 1.920 178.476 176.600 -0.074 0.000 1.048 81 K CA 0.900 57.087 56.287 -0.167 0.000 0.956 81 K CB -0.253 32.142 32.500 -0.175 0.000 0.746 81 K HN 0.480 nan 8.250 nan 0.000 0.461 82 I N 0.520 121.062 120.570 -0.048 0.000 2.202 82 I HA -0.268 3.902 4.170 0.000 0.000 0.242 82 I C 2.110 178.309 176.117 0.136 0.000 1.091 82 I CA 0.595 61.917 61.300 0.036 0.000 1.368 82 I CB -0.151 37.842 38.000 -0.012 0.000 1.058 82 I HN 0.196 nan 8.210 nan 0.000 0.410 83 L N 0.110 121.401 121.223 0.114 0.000 2.046 83 L HA -0.212 4.128 4.340 0.000 0.000 0.208 83 L C 2.626 179.508 176.870 0.020 0.000 1.077 83 L CA 1.961 56.888 54.840 0.144 0.000 0.747 83 L CB -0.735 41.384 42.059 0.100 0.000 0.896 83 L HN 0.142 nan 8.230 nan 0.000 0.432 84 S N -0.579 115.106 115.700 -0.025 0.000 2.356 84 S HA -0.223 4.247 4.470 0.000 0.000 0.223 84 S C 1.848 176.440 174.600 -0.013 0.000 1.032 84 S CA 1.937 60.106 58.200 -0.051 0.000 1.005 84 S CB -0.514 62.631 63.200 -0.093 0.000 0.867 84 S HN 0.710 nan 8.310 nan 0.000 0.449 85 N N 0.791 119.490 118.700 -0.002 0.000 2.244 85 N HA -0.033 4.707 4.740 0.000 0.000 0.183 85 N C 1.813 177.352 175.510 0.047 0.000 1.016 85 N CA 0.912 53.981 53.050 0.031 0.000 0.866 85 N CB -0.152 38.347 38.487 0.021 0.000 0.980 85 N HN 0.289 nan 8.380 nan 0.000 0.430 86 L N 1.308 122.531 121.223 -0.001 0.000 1.988 86 L HA -0.090 4.250 4.340 0.000 0.000 0.207 86 L C 2.078 178.845 176.870 -0.172 0.000 1.071 86 L CA 1.540 56.295 54.840 -0.143 0.000 0.744 86 L CB -0.979 40.881 42.059 -0.332 0.000 0.893 86 L HN 0.003 nan 8.230 nan 0.000 0.433 87 V N -0.199 119.594 119.914 -0.203 0.000 2.324 87 V HA -0.373 3.747 4.120 0.000 0.000 0.250 87 V C 2.450 178.536 176.094 -0.014 0.000 1.060 87 V CA 2.314 64.512 62.300 -0.169 0.000 1.042 87 V CB -0.768 30.969 31.823 -0.144 0.000 0.650 87 V HN 0.610 nan 8.190 nan 0.000 0.450 88 Y N 0.110 120.355 120.300 -0.092 0.000 2.274 88 Y HA -0.236 4.314 4.550 0.000 0.000 0.290 88 Y C 2.629 178.484 175.900 -0.075 0.000 1.145 88 Y CA 1.587 59.647 58.100 -0.067 0.000 1.203 88 Y CB 0.036 38.459 38.460 -0.062 0.000 0.984 88 Y HN 0.258 nan 8.280 nan 0.000 0.533 89 Q N -0.814 118.927 119.800 -0.098 0.000 2.226 89 Q HA -0.195 4.145 4.340 0.000 0.000 0.204 89 Q C 1.243 177.022 176.000 -0.368 0.000 0.975 89 Q CA 1.507 57.157 55.803 -0.255 0.000 0.866 89 Q CB -0.439 28.129 28.738 -0.282 0.000 0.915 89 Q HN 0.682 nan 8.270 nan 0.000 0.440 90 Y N 0.377 120.529 120.300 -0.247 0.000 2.466 90 Y HA 0.130 4.680 4.550 0.000 0.000 0.272 90 Y C 0.688 176.469 175.900 -0.199 0.000 1.169 90 Y CA -0.316 57.661 58.100 -0.206 0.000 1.285 90 Y CB 0.272 38.608 38.460 -0.207 0.000 1.078 90 Y HN -0.136 nan 8.280 nan 0.000 0.523 91 K N 0.570 120.879 120.400 -0.152 0.000 2.504 91 K HA 0.073 4.393 4.320 0.000 0.000 0.278 91 K C 1.221 177.750 176.600 -0.118 0.000 1.025 91 K CA 1.374 57.559 56.287 -0.171 0.000 1.093 91 K CB -0.243 32.044 32.500 -0.356 0.000 0.873 91 K HN 0.562 nan 8.250 nan 0.000 0.483 92 G N 2.431 111.194 108.800 -0.062 0.000 2.234 92 G HA2 -0.338 3.622 3.960 0.000 0.000 0.235 92 G HA3 -0.338 3.622 3.960 0.000 0.000 0.235 92 G C 0.784 175.673 174.900 -0.019 0.000 0.997 92 G CA 0.346 45.420 45.100 -0.043 0.000 0.623 92 G HN 0.764 nan 8.290 nan 0.000 0.514 93 A N 0.043 122.866 122.820 0.004 0.000 2.167 93 A HA 0.537 4.857 4.320 0.000 0.000 0.214 93 A C 2.585 180.179 177.584 0.016 0.000 1.151 93 A CA 2.254 54.310 52.037 0.033 0.000 0.735 93 A CB -0.431 18.641 19.000 0.120 0.000 0.802 93 A HN 2.505 nan 8.150 nan 0.000 0.467 94 G N -1.763 107.038 108.800 0.001 0.000 2.184 94 G HA2 -0.150 3.810 3.960 0.000 0.000 0.206 94 G HA3 -0.150 3.810 3.960 0.000 0.000 0.206 94 G C 0.116 175.004 174.900 -0.020 0.000 0.995 94 G CA -0.053 45.041 45.100 -0.010 0.000 0.651 94 G HN 0.343 nan 8.290 nan 0.000 0.511 95 L N 1.154 122.358 121.223 -0.032 0.000 2.483 95 L HA 0.480 4.820 4.340 0.000 0.000 0.275 95 L C 0.857 177.713 176.870 -0.023 0.000 1.220 95 L CA 0.761 55.574 54.840 -0.046 0.000 0.833 95 L CB 1.281 43.282 42.059 -0.096 0.000 1.102 95 L HN 0.250 nan 8.230 nan 0.000 0.490 96 S N 4.884 120.578 115.700 -0.010 0.000 2.789 96 S HA 0.738 5.208 4.470 0.000 0.000 0.286 96 S C -0.755 173.851 174.600 0.011 0.000 1.153 96 S CA -0.781 57.419 58.200 -0.000 0.000 1.084 96 S CB 0.498 63.698 63.200 0.000 0.000 1.036 96 S HN 0.544 nan 8.310 nan 0.000 0.484 97 M N 2.938 122.542 119.600 0.005 0.000 2.426 97 M HA 0.664 5.144 4.480 0.000 0.000 0.289 97 M C -0.587 175.706 176.300 -0.012 0.000 1.168 97 M CA -0.892 54.413 55.300 0.008 0.000 0.933 97 M CB 1.545 34.154 32.600 0.017 0.000 1.750 97 M HN 0.545 nan 8.290 nan 0.000 0.494 98 G N 0.952 109.760 108.800 0.013 0.000 2.644 98 G HA2 0.660 4.621 3.960 0.000 0.000 0.300 98 G HA3 0.660 4.621 3.960 0.000 0.000 0.300 98 G C -1.521 173.388 174.900 0.014 0.000 1.395 98 G CA -0.428 44.693 45.100 0.034 0.000 0.964 98 G HN 0.808 nan 8.290 nan 0.000 0.511 99 T N 1.220 115.713 114.554 -0.101 0.000 2.900 99 T HA 0.633 4.983 4.350 0.000 0.000 0.303 99 T C -0.917 173.754 174.700 -0.049 0.000 1.142 99 T CA -0.558 61.515 62.100 -0.044 0.000 1.007 99 T CB 1.549 70.392 68.868 -0.041 0.000 1.156 99 T HN 0.314 nan 8.240 nan 0.000 0.490 100 M N 4.114 123.727 119.600 0.022 0.000 2.167 100 M HA 0.553 5.033 4.480 0.000 0.000 0.333 100 M C -0.937 175.398 176.300 0.058 0.000 1.030 100 M CA -0.607 54.727 55.300 0.057 0.000 0.963 100 M CB 1.206 33.873 32.600 0.112 0.000 1.589 100 M HN 0.375 nan 8.290 nan 0.000 0.431 101 I N 3.637 124.263 120.570 0.094 0.000 2.307 101 I HA 0.307 4.477 4.170 0.000 0.000 0.289 101 I C -0.779 175.436 176.117 0.164 0.000 1.021 101 I CA -0.425 60.942 61.300 0.112 0.000 1.224 101 I CB 0.398 38.465 38.000 0.112 0.000 1.376 101 I HN 0.629 nan 8.210 nan 0.000 0.470 102 C N 5.033 124.411 119.300 0.131 0.000 2.379 102 C HA 0.943 5.403 4.460 0.000 0.000 0.323 102 C C 0.718 175.819 174.990 0.186 0.000 1.262 102 C CA -0.485 58.624 59.018 0.153 0.000 1.581 102 C CB 0.801 28.614 27.740 0.121 0.000 2.221 102 C HN 0.990 nan 8.230 nan 0.000 0.497 103 G N 0.940 109.866 108.800 0.211 0.000 2.660 103 G HA2 0.612 4.572 3.960 0.000 0.000 0.290 103 G HA3 0.612 4.572 3.960 0.000 0.000 0.290 103 G C -2.336 172.738 174.900 0.289 0.000 1.432 103 G CA -0.196 45.060 45.100 0.261 0.000 0.807 103 G HN 0.501 nan 8.290 nan 0.000 0.485 104 Y N 1.455 121.860 120.300 0.174 0.000 2.373 104 Y HA 0.500 5.050 4.550 0.000 0.000 0.327 104 Y C 0.917 176.885 175.900 0.113 0.000 1.036 104 Y CA -0.662 57.522 58.100 0.141 0.000 1.265 104 Y CB 1.272 39.813 38.460 0.136 0.000 1.108 104 Y HN 0.804 nan 8.280 nan 0.000 0.471 105 T N -0.612 114.187 114.554 0.409 0.000 3.571 105 T HA 0.184 4.534 4.350 0.000 0.000 0.217 105 T C 0.858 175.695 174.700 0.228 0.000 0.925 105 T CA 0.930 63.158 62.100 0.213 0.000 1.376 105 T CB 0.163 69.103 68.868 0.119 0.000 1.375 105 T HN 0.485 nan 8.240 nan 0.000 0.404 106 E N 0.988 121.257 120.200 0.115 0.000 4.985 106 E HA -0.271 4.079 4.350 0.000 0.000 0.192 106 E C 1.036 177.698 176.600 0.104 0.000 1.005 106 E CA 1.448 57.914 56.400 0.109 0.000 1.524 106 E CB -1.964 27.809 29.700 0.122 0.000 1.766 106 E HN 1.218 nan 8.360 nan 0.000 0.347 107 G N 0.159 109.059 108.800 0.166 0.000 2.632 107 G HA2 -0.211 3.749 3.960 0.000 0.000 0.224 107 G HA3 -0.211 3.749 3.960 0.000 0.000 0.224 107 G C -2.733 172.040 174.900 -0.212 0.000 1.341 107 G CA -0.420 44.728 45.100 0.080 0.000 0.880 107 G HN 0.089 nan 8.290 nan 0.000 0.566 108 P HA 0.437 nan 4.420 nan 0.000 0.271 108 P C -0.253 176.998 177.300 -0.081 0.000 1.220 108 P CA 0.501 63.333 63.100 -0.447 0.000 0.768 108 P CB 1.115 32.566 31.700 -0.415 0.000 0.848 109 T N 4.017 118.577 114.554 0.010 0.000 2.916 109 T HA 0.622 4.972 4.350 0.000 0.000 0.298 109 T C -0.349 174.391 174.700 0.066 0.000 1.031 109 T CA -0.342 61.777 62.100 0.031 0.000 0.993 109 T CB 0.850 69.758 68.868 0.067 0.000 1.045 109 T HN 0.148 nan 8.240 nan 0.000 0.454 110 I N 2.550 123.125 120.570 0.008 0.000 2.499 110 I HA 0.454 4.624 4.170 0.000 0.000 0.288 110 I C -1.470 174.652 176.117 0.008 0.000 1.048 110 I CA -0.925 60.441 61.300 0.110 0.000 1.062 110 I CB 1.845 39.989 38.000 0.239 0.000 1.238 110 I HN 0.578 nan 8.210 nan 0.000 0.426 111 Y N 5.165 125.561 120.300 0.160 0.000 2.350 111 Y HA 0.347 4.897 4.550 0.000 0.000 0.338 111 Y C -0.481 175.385 175.900 -0.057 0.000 0.961 111 Y CA -0.650 57.502 58.100 0.086 0.000 1.100 111 Y CB 1.723 40.207 38.460 0.039 0.000 1.179 111 Y HN 0.418 nan 8.280 nan 0.000 0.454 112 Y N 3.636 123.791 120.300 -0.241 0.000 2.316 112 Y HA 0.641 5.191 4.550 0.000 0.000 0.331 112 Y C -1.261 174.537 175.900 -0.170 0.000 1.083 112 Y CA -0.936 56.871 58.100 -0.489 0.000 1.206 112 Y CB 0.756 38.504 38.460 -1.187 0.000 1.195 112 Y HN 0.338 nan 8.280 nan 0.000 0.497 113 V N 7.227 126.628 119.914 -0.856 0.000 2.569 113 V HA 0.304 4.424 4.120 0.000 0.000 0.301 113 V C -1.169 174.504 176.094 -0.702 0.000 1.044 113 V CA -0.768 61.154 62.300 -0.630 0.000 0.874 113 V CB 1.685 33.351 31.823 -0.262 0.000 1.002 113 V HN 0.874 nan 8.190 nan 0.000 0.424 114 D N 2.293 122.347 120.400 -0.577 0.000 2.450 114 D HA 0.372 5.012 4.640 0.000 0.000 0.238 114 D C 1.033 177.256 176.300 -0.128 0.000 1.020 114 D CA -0.136 53.683 54.000 -0.301 0.000 1.010 114 D CB 1.650 42.359 40.800 -0.151 0.000 1.342 114 D HN 0.345 nan 8.370 nan 0.000 0.530 115 S N -0.663 114.997 115.700 -0.065 0.000 2.537 115 S HA -0.145 4.325 4.470 0.000 0.000 0.240 115 S C 0.777 175.374 174.600 -0.005 0.000 0.981 115 S CA 0.580 58.755 58.200 -0.040 0.000 0.948 115 S CB -0.372 62.809 63.200 -0.032 0.000 0.759 115 S HN 0.457 nan 8.310 nan 0.000 0.531 116 D N 1.508 121.918 120.400 0.017 0.000 2.317 116 D HA 0.204 4.844 4.640 0.000 0.000 0.211 116 D C 1.625 177.989 176.300 0.106 0.000 0.966 116 D CA 1.123 55.154 54.000 0.053 0.000 0.876 116 D CB -0.208 40.631 40.800 0.066 0.000 0.927 116 D HN 0.617 nan 8.370 nan 0.000 0.519 117 G N -0.421 108.430 108.800 0.085 0.000 2.184 117 G HA2 -0.220 3.740 3.960 0.000 0.000 0.206 117 G HA3 -0.220 3.740 3.960 0.000 0.000 0.206 117 G C 0.467 175.381 174.900 0.023 0.000 0.995 117 G CA 0.091 45.272 45.100 0.135 0.000 0.651 117 G HN 0.263 nan 8.290 nan 0.000 0.511 118 T N 0.866 115.428 114.554 0.013 0.000 2.916 118 T HA 0.483 4.833 4.350 0.000 0.000 0.303 118 T C 0.342 175.014 174.700 -0.047 0.000 1.025 118 T CA 0.520 62.633 62.100 0.023 0.000 1.142 118 T CB 1.345 70.287 68.868 0.123 0.000 0.947 118 T HN 0.566 nan 8.240 nan 0.000 0.544 119 R N 3.208 123.716 120.500 0.013 0.000 2.502 119 R HA 0.561 4.901 4.340 0.000 0.000 0.298 119 R C -1.732 174.671 176.300 0.171 0.000 1.018 119 R CA -0.567 55.550 56.100 0.029 0.000 0.899 119 R CB 0.596 30.880 30.300 -0.026 0.000 1.181 119 R HN 0.567 nan 8.270 nan 0.000 0.444 120 L N 3.838 125.216 121.223 0.258 0.000 2.410 120 L HA 0.509 4.849 4.340 0.000 0.000 0.270 120 L C -0.583 176.495 176.870 0.345 0.000 0.983 120 L CA -0.969 54.062 54.840 0.319 0.000 0.822 120 L CB 2.282 44.553 42.059 0.354 0.000 1.285 120 L HN 0.529 nan 8.230 nan 0.000 0.409 121 K N 1.505 122.041 120.400 0.227 0.000 2.205 121 K HA 0.758 5.078 4.320 0.000 0.000 0.279 121 K C -0.213 176.484 176.600 0.162 0.000 1.027 121 K CA -0.173 56.057 56.287 -0.095 0.000 0.932 121 K CB 1.500 33.837 32.500 -0.271 0.000 1.032 121 K HN 0.789 nan 8.250 nan 0.000 0.466 122 G N 1.880 110.792 108.800 0.185 0.000 2.559 122 G HA2 0.129 4.089 3.960 0.000 0.000 0.291 122 G HA3 0.129 4.089 3.960 0.000 0.000 0.291 122 G C -0.828 174.000 174.900 -0.121 0.000 1.424 122 G CA -0.560 44.512 45.100 -0.047 0.000 0.786 122 G HN 0.598 nan 8.290 nan 0.000 0.485 123 D N -0.865 119.391 120.400 -0.239 0.000 2.323 123 D HA 0.159 4.799 4.640 0.000 0.000 0.218 123 D C 0.775 176.984 176.300 -0.152 0.000 0.973 123 D CA 1.046 54.988 54.000 -0.097 0.000 0.890 123 D CB 0.836 41.604 40.800 -0.054 0.000 1.011 123 D HN 0.288 nan 8.370 nan 0.000 0.499 124 I N 0.278 120.612 120.570 -0.394 0.000 2.499 124 I HA 0.344 4.514 4.170 0.000 0.000 0.288 124 I C -1.190 174.686 176.117 -0.401 0.000 1.048 124 I CA -0.651 60.489 61.300 -0.268 0.000 1.062 124 I CB 1.964 39.808 38.000 -0.261 0.000 1.238 124 I HN -0.303 nan 8.210 nan 0.000 0.426 125 F N 4.278 124.276 119.950 0.080 0.000 2.581 125 F HA 0.517 5.044 4.527 0.000 0.000 0.311 125 F C -0.491 175.230 175.800 -0.133 0.000 1.113 125 F CA -0.624 57.404 58.000 0.047 0.000 0.935 125 F CB 2.065 41.115 39.000 0.083 0.000 1.232 125 F HN 0.334 nan 8.300 nan 0.000 0.445 126 C N 3.134 122.359 119.300 -0.125 0.000 2.396 126 C HA 0.850 5.310 4.460 0.000 0.000 0.321 126 C C -0.652 174.295 174.990 -0.071 0.000 1.233 126 C CA -0.927 57.877 59.018 -0.357 0.000 1.440 126 C CB 1.273 28.350 27.740 -1.106 0.000 2.110 126 C HN 0.550 nan 8.230 nan 0.000 0.473 127 V N 2.901 122.822 119.914 0.013 0.000 2.709 127 V HA 1.016 5.136 4.120 0.000 0.000 0.308 127 V C 0.295 176.432 176.094 0.072 0.000 1.062 127 V CA 0.433 62.782 62.300 0.081 0.000 0.901 127 V CB 1.502 33.415 31.823 0.151 0.000 1.003 127 V HN 1.414 nan 8.190 nan 0.000 0.425 128 G N 2.682 111.532 108.800 0.084 0.000 2.355 128 G HA2 0.143 4.103 3.960 0.000 0.000 0.619 128 G HA3 0.143 4.103 3.960 0.000 0.000 0.619 128 G C 0.451 175.410 174.900 0.098 0.000 1.337 128 G CA 0.058 45.209 45.100 0.085 0.000 0.993 128 G HN 1.280 nan 8.290 nan 0.000 0.599 129 S N -1.236 114.535 115.700 0.118 0.000 2.442 129 S HA 0.142 4.612 4.470 0.000 0.000 0.236 129 S C 2.040 176.757 174.600 0.195 0.000 1.007 129 S CA 1.982 60.276 58.200 0.156 0.000 0.965 129 S CB 0.094 63.424 63.200 0.216 0.000 0.773 129 S HN 2.036 nan 8.310 nan 0.000 0.504 130 G N 1.378 110.298 108.800 0.200 0.000 3.233 130 G HA2 0.181 4.141 3.960 0.000 0.000 0.234 130 G HA3 0.181 4.141 3.960 0.000 0.000 0.234 130 G C 1.250 176.273 174.900 0.205 0.000 1.137 130 G CA 0.159 45.447 45.100 0.313 0.000 0.763 130 G HN 0.702 nan 8.290 nan 0.000 0.549 131 Q N 1.020 120.873 119.800 0.088 0.000 2.029 131 Q HA -0.253 4.087 4.340 0.000 0.000 0.209 131 Q C 2.295 178.321 176.000 0.043 0.000 0.999 131 Q CA 2.451 58.268 55.803 0.023 0.000 0.857 131 Q CB -1.543 27.232 28.738 0.062 0.000 0.926 131 Q HN 0.319 nan 8.270 nan 0.000 0.415 132 T N -1.562 112.983 114.554 -0.016 0.000 2.822 132 T HA -0.179 4.171 4.350 0.000 0.000 0.270 132 T C 1.439 176.042 174.700 -0.161 0.000 1.064 132 T CA 1.411 63.458 62.100 -0.088 0.000 1.131 132 T CB -0.496 68.183 68.868 -0.316 0.000 0.858 132 T HN 0.317 nan 8.240 nan 0.000 0.483 133 F N 2.252 122.257 119.950 0.091 0.000 2.163 133 F HA 0.352 4.879 4.527 0.000 0.000 0.297 133 F C 2.978 178.813 175.800 0.059 0.000 1.094 133 F CA 0.308 58.351 58.000 0.072 0.000 1.290 133 F CB -1.186 37.852 39.000 0.064 0.000 1.017 133 F HN 0.275 nan 8.300 nan 0.000 0.483 134 A N -1.068 121.862 122.820 0.184 0.000 1.930 134 A HA -0.189 4.131 4.320 0.000 0.000 0.217 134 A C 2.066 179.664 177.584 0.025 0.000 1.175 134 A CA 1.175 53.251 52.037 0.064 0.000 0.627 134 A CB -1.435 17.553 19.000 -0.020 0.000 0.815 134 A HN 0.455 nan 8.150 nan 0.000 0.443 135 Y N 0.125 120.434 120.300 0.016 0.000 2.207 135 Y HA -0.189 4.361 4.550 0.000 0.000 0.287 135 Y C 2.740 178.623 175.900 -0.028 0.000 1.156 135 Y CA 0.715 58.800 58.100 -0.025 0.000 1.182 135 Y CB -0.379 38.052 38.460 -0.048 0.000 0.979 135 Y HN 0.407 nan 8.280 nan 0.000 0.521 136 G N -0.504 108.391 108.800 0.157 0.000 2.459 136 G HA2 -0.266 3.694 3.960 0.000 0.000 0.217 136 G HA3 -0.266 3.694 3.960 0.000 0.000 0.217 136 G C 1.731 176.667 174.900 0.060 0.000 1.183 136 G CA 1.440 46.594 45.100 0.090 0.000 0.776 136 G HN 0.251 nan 8.290 nan 0.000 0.552 137 V N 0.509 120.456 119.914 0.056 0.000 2.261 137 V HA -0.140 3.980 4.120 0.000 0.000 0.246 137 V C 2.834 178.921 176.094 -0.011 0.000 1.047 137 V CA 1.580 63.889 62.300 0.014 0.000 1.015 137 V CB -0.566 31.263 31.823 0.009 0.000 0.642 137 V HN 0.254 nan 8.190 nan 0.000 0.446 138 L N 0.228 121.439 121.223 -0.020 0.000 1.971 138 L HA -0.221 4.119 4.340 0.000 0.000 0.215 138 L C 2.231 179.086 176.870 -0.025 0.000 1.072 138 L CA 2.147 56.943 54.840 -0.073 0.000 0.758 138 L CB -1.117 40.886 42.059 -0.093 0.000 0.889 138 L HN 0.341 nan 8.230 nan 0.000 0.433 139 D N -1.178 119.234 120.400 0.021 0.000 2.190 139 D HA -0.161 4.479 4.640 0.000 0.000 0.200 139 D C 2.258 178.573 176.300 0.025 0.000 0.992 139 D CA 1.548 55.560 54.000 0.020 0.000 0.854 139 D CB -0.094 40.717 40.800 0.018 0.000 0.936 139 D HN 0.498 nan 8.370 nan 0.000 0.462 140 S N -1.159 114.549 115.700 0.013 0.000 2.548 140 S HA 0.072 4.542 4.470 0.000 0.000 0.215 140 S C 1.101 175.700 174.600 -0.001 0.000 0.976 140 S CA -0.051 58.153 58.200 0.006 0.000 0.908 140 S CB 0.158 63.356 63.200 -0.002 0.000 0.781 140 S HN 0.047 nan 8.310 nan 0.000 0.519 141 N N -0.358 118.337 118.700 -0.009 0.000 2.159 141 N HA 0.255 4.995 4.740 0.000 0.000 0.217 141 N C -0.761 174.709 175.510 -0.066 0.000 1.223 141 N CA -0.408 52.620 53.050 -0.037 0.000 0.896 141 N CB 0.340 38.799 38.487 -0.047 0.000 1.064 141 N HN 0.507 nan 8.380 nan 0.000 0.518 142 Y N 1.640 121.846 120.300 -0.155 0.000 2.377 142 Y HA 0.438 4.988 4.550 0.000 0.000 0.330 142 Y C -0.575 175.281 175.900 -0.073 0.000 1.108 142 Y CA -0.024 57.959 58.100 -0.195 0.000 1.308 142 Y CB 0.444 38.759 38.460 -0.241 0.000 1.216 142 Y HN -0.261 nan 8.280 nan 0.000 0.518 143 K N 5.997 125.853 120.400 -0.907 0.000 2.498 143 K HA 0.085 4.405 4.320 0.000 0.000 0.254 143 K C -0.303 175.875 176.600 -0.704 0.000 0.933 143 K CA -0.688 55.273 56.287 -0.542 0.000 0.806 143 K CB 0.665 33.029 32.500 -0.226 0.000 1.301 143 K HN 0.843 nan 8.250 nan 0.000 0.432 144 W N 3.481 124.555 121.300 -0.377 0.000 2.465 144 W HA -0.067 4.593 4.660 0.000 0.000 0.268 144 W C -0.616 175.909 176.519 0.010 0.000 1.242 144 W CA 1.300 58.584 57.345 -0.101 0.000 1.248 144 W CB 0.549 30.043 29.460 0.057 0.000 1.118 144 W HN 0.547 nan 8.180 nan 0.000 0.587 145 D N 1.838 122.220 120.400 -0.031 0.000 2.460 145 D HA 0.044 4.684 4.640 0.000 0.000 0.229 145 D C 0.085 176.365 176.300 -0.034 0.000 1.170 145 D CA 0.026 54.010 54.000 -0.026 0.000 0.827 145 D CB 0.229 41.070 40.800 0.069 0.000 0.973 145 D HN -0.019 nan 8.370 nan 0.000 0.496 146 L N 1.531 122.725 121.223 -0.049 0.000 2.461 146 L HA 0.015 4.355 4.340 0.000 0.000 0.272 146 L C 1.134 178.075 176.870 0.118 0.000 1.197 146 L CA -0.053 54.772 54.840 -0.025 0.000 0.836 146 L CB 0.897 42.867 42.059 -0.148 0.000 1.105 146 L HN -0.049 nan 8.230 nan 0.000 0.477 147 S N 1.617 117.352 115.700 0.057 0.000 2.584 147 S HA 0.232 4.702 4.470 0.000 0.000 0.273 147 S C 1.337 176.019 174.600 0.137 0.000 1.311 147 S CA -0.793 57.465 58.200 0.096 0.000 1.034 147 S CB 1.082 64.299 63.200 0.029 0.000 0.939 147 S HN 0.354 nan 8.310 nan 0.000 0.513 148 V N 2.017 122.052 119.914 0.202 0.000 2.313 148 V HA -0.233 3.887 4.120 0.000 0.000 0.253 148 V C 2.809 178.843 176.094 -0.099 0.000 1.070 148 V CA 2.533 64.892 62.300 0.098 0.000 1.057 148 V CB -1.078 30.774 31.823 0.049 0.000 0.653 148 V HN 1.064 nan 8.190 nan 0.000 0.450 149 E N -0.448 119.719 120.200 -0.056 0.000 2.106 149 E HA -0.250 4.100 4.350 0.000 0.000 0.192 149 E C 1.813 178.369 176.600 -0.073 0.000 0.984 149 E CA 1.552 57.903 56.400 -0.082 0.000 0.806 149 E CB -0.037 29.635 29.700 -0.047 0.000 0.750 149 E HN 0.625 nan 8.360 nan 0.000 0.458 150 D N -0.125 120.238 120.400 -0.061 0.000 2.162 150 D HA -0.023 4.617 4.640 0.000 0.000 0.203 150 D C 1.716 177.988 176.300 -0.047 0.000 0.967 150 D CA 1.131 55.103 54.000 -0.046 0.000 0.840 150 D CB -0.173 40.592 40.800 -0.060 0.000 0.972 150 D HN 0.237 nan 8.370 nan 0.000 0.482 151 A N 0.616 123.339 122.820 -0.160 0.000 1.877 151 A HA -0.116 4.204 4.320 0.000 0.000 0.216 151 A C 2.305 179.841 177.584 -0.080 0.000 1.186 151 A CA 0.855 52.763 52.037 -0.215 0.000 0.620 151 A CB -0.866 17.586 19.000 -0.914 0.000 0.822 151 A HN 0.208 nan 8.150 nan 0.000 0.443 152 L N -2.057 119.052 121.223 -0.190 0.000 2.043 152 L HA -0.260 4.080 4.340 0.000 0.000 0.212 152 L C 2.605 179.436 176.870 -0.065 0.000 1.075 152 L CA 2.134 56.874 54.840 -0.165 0.000 0.752 152 L CB -0.551 41.345 42.059 -0.272 0.000 0.891 152 L HN 0.653 nan 8.230 nan 0.000 0.432 153 Y N -0.069 120.151 120.300 -0.134 0.000 2.163 153 Y HA -0.279 4.271 4.550 0.000 0.000 0.288 153 Y C 2.367 178.226 175.900 -0.068 0.000 1.136 153 Y CA 1.438 59.471 58.100 -0.111 0.000 1.147 153 Y CB -0.076 38.319 38.460 -0.108 0.000 0.987 153 Y HN 0.045 nan 8.280 nan 0.000 0.509 154 L N 0.558 121.798 121.223 0.029 0.000 2.043 154 L HA -0.114 4.226 4.340 0.000 0.000 0.212 154 L C 2.360 179.190 176.870 -0.066 0.000 1.075 154 L CA 2.403 57.214 54.840 -0.047 0.000 0.752 154 L CB -1.378 40.633 42.059 -0.080 0.000 0.891 154 L HN 0.338 nan 8.230 nan 0.000 0.432 155 G N -0.923 107.920 108.800 0.071 0.000 2.433 155 G HA2 -0.321 3.639 3.960 0.000 0.000 0.216 155 G HA3 -0.321 3.639 3.960 0.000 0.000 0.216 155 G C 1.682 176.563 174.900 -0.032 0.000 1.186 155 G CA 0.785 45.961 45.100 0.127 0.000 0.779 155 G HN 0.444 nan 8.290 nan 0.000 0.543 156 K N 0.259 120.580 120.400 -0.132 0.000 2.074 156 K HA -0.206 4.114 4.320 0.000 0.000 0.209 156 K C 2.568 179.019 176.600 -0.248 0.000 1.048 156 K CA 1.626 57.790 56.287 -0.204 0.000 0.926 156 K CB -0.114 32.185 32.500 -0.334 0.000 0.713 156 K HN 0.172 nan 8.250 nan 0.000 0.444 157 R N 0.613 120.875 120.500 -0.397 0.000 2.092 157 R HA 0.029 4.369 4.340 0.000 0.000 0.231 157 R C 2.070 178.303 176.300 -0.112 0.000 1.119 157 R CA 1.838 57.737 56.100 -0.335 0.000 0.970 157 R CB -0.484 29.519 30.300 -0.495 0.000 0.864 157 R HN 0.109 nan 8.270 nan 0.000 0.440 158 S N 0.345 115.998 115.700 -0.079 0.000 2.383 158 S HA -0.031 4.439 4.470 0.000 0.000 0.227 158 S C 1.701 176.321 174.600 0.033 0.000 1.026 158 S CA 1.029 59.226 58.200 -0.006 0.000 0.981 158 S CB -0.169 63.027 63.200 -0.008 0.000 0.818 158 S HN 0.193 nan 8.310 nan 0.000 0.472 159 I N 1.317 121.898 120.570 0.017 0.000 2.252 159 I HA -0.085 4.085 4.170 0.000 0.000 0.245 159 I C 2.240 178.385 176.117 0.047 0.000 1.102 159 I CA 0.894 62.217 61.300 0.038 0.000 1.385 159 I CB -1.300 36.719 38.000 0.032 0.000 1.064 159 I HN 0.269 nan 8.210 nan 0.000 0.414 160 L N 1.509 122.751 121.223 0.032 0.000 2.042 160 L HA -0.180 4.160 4.340 0.000 0.000 0.210 160 L C 2.595 179.563 176.870 0.163 0.000 1.076 160 L CA 2.207 57.086 54.840 0.065 0.000 0.749 160 L CB -0.800 41.294 42.059 0.058 0.000 0.893 160 L HN 0.208 nan 8.230 nan 0.000 0.432 161 A N -0.680 122.258 122.820 0.197 0.000 1.908 161 A HA -0.156 4.164 4.320 0.000 0.000 0.218 161 A C 2.437 180.114 177.584 0.153 0.000 1.181 161 A CA 2.067 54.258 52.037 0.258 0.000 0.627 161 A CB -1.170 17.941 19.000 0.185 0.000 0.818 161 A HN 0.585 nan 8.150 nan 0.000 0.445 162 A N -0.343 122.555 122.820 0.129 0.000 1.872 162 A HA 0.252 4.572 4.320 0.000 0.000 0.214 162 A C 2.499 180.054 177.584 -0.048 0.000 1.187 162 A CA 1.841 53.932 52.037 0.089 0.000 0.614 162 A CB -1.045 18.070 19.000 0.191 0.000 0.826 162 A HN 1.111 nan 8.150 nan 0.000 0.442 163 A N -0.937 121.877 122.820 -0.008 0.000 2.024 163 A HA -0.202 4.118 4.320 0.000 0.000 0.220 163 A C 1.994 179.502 177.584 -0.127 0.000 1.164 163 A CA 2.234 54.236 52.037 -0.059 0.000 0.643 163 A CB -0.772 18.203 19.000 -0.042 0.000 0.806 163 A HN 0.776 nan 8.150 nan 0.000 0.451 164 H N -0.840 118.093 119.070 -0.228 0.000 2.343 164 H HA 0.072 4.628 4.556 0.000 0.000 0.303 164 H C 2.215 177.338 175.328 -0.341 0.000 1.068 164 H CA 1.664 57.523 56.048 -0.315 0.000 1.359 164 H CB 0.048 29.676 29.762 -0.224 0.000 1.402 164 H HN 0.230 nan 8.280 nan 0.000 0.515 165 R N 0.339 120.492 120.500 -0.579 0.000 2.090 165 R HA 0.032 4.372 4.340 0.000 0.000 0.219 165 R C 0.037 175.930 176.300 -0.678 0.000 1.100 165 R CA 0.571 56.169 56.100 -0.838 0.000 0.991 165 R CB -0.609 28.827 30.300 -1.440 0.000 0.893 165 R HN 0.352 nan 8.270 nan 0.000 0.443 166 D N 0.635 120.702 120.400 -0.556 0.000 2.339 166 D HA 0.151 4.791 4.640 0.000 0.000 0.256 166 D C 0.781 176.933 176.300 -0.245 0.000 1.214 166 D CA 0.047 53.922 54.000 -0.208 0.000 0.877 166 D CB 1.456 42.291 40.800 0.059 0.000 1.111 166 D HN 0.114 nan 8.370 nan 0.000 0.478 167 A N 3.990 126.595 122.820 -0.359 0.000 2.019 167 A HA -0.196 4.124 4.320 0.000 0.000 0.219 167 A C 1.109 178.406 177.584 -0.479 0.000 1.164 167 A CA 1.087 52.830 52.037 -0.489 0.000 0.644 167 A CB -0.549 18.043 19.000 -0.680 0.000 0.805 167 A HN 0.680 nan 8.150 nan 0.000 0.449 168 Y N 0.136 120.422 120.300 -0.024 0.000 2.461 168 Y HA 0.322 4.872 4.550 0.000 0.000 0.277 168 Y C 0.584 176.473 175.900 -0.017 0.000 1.182 168 Y CA -0.538 57.552 58.100 -0.016 0.000 1.276 168 Y CB -0.171 38.296 38.460 0.011 0.000 1.087 168 Y HN 0.084 nan 8.280 nan 0.000 0.519 169 S N -0.757 114.970 115.700 0.046 0.000 2.542 169 S HA 0.847 5.317 4.470 0.000 0.000 0.293 169 S C 0.297 174.878 174.600 -0.032 0.000 1.089 169 S CA -0.245 57.972 58.200 0.029 0.000 0.961 169 S CB 2.151 65.380 63.200 0.048 0.000 1.062 169 S HN 0.480 nan 8.310 nan 0.000 0.483 170 G N 0.167 108.953 108.800 -0.023 0.000 2.368 170 G HA2 0.508 4.468 3.960 0.000 0.000 0.269 170 G HA3 0.508 4.468 3.960 0.000 0.000 0.269 170 G C 0.270 175.150 174.900 -0.034 0.000 1.291 170 G CA 0.311 45.381 45.100 -0.050 0.000 0.903 170 G HN 1.722 nan 8.290 nan 0.000 0.483 171 G N -0.807 107.964 108.800 -0.048 0.000 4.951 171 G HA2 0.284 4.244 3.960 0.000 0.000 0.295 171 G HA3 0.284 4.244 3.960 0.000 0.000 0.295 171 G C 0.833 175.727 174.900 -0.009 0.000 1.540 171 G CA 1.885 46.966 45.100 -0.032 0.000 1.044 171 G HN 2.847 nan 8.290 nan 0.000 0.731 172 S N -1.417 114.291 115.700 0.014 0.000 2.588 172 S HA 0.702 5.172 4.470 0.000 0.000 0.269 172 S C -1.019 173.622 174.600 0.070 0.000 1.157 172 S CA -0.030 58.195 58.200 0.042 0.000 0.824 172 S CB 2.215 65.440 63.200 0.042 0.000 1.126 172 S HN 1.529 nan 8.310 nan 0.000 0.464 173 V N 1.695 121.676 119.914 0.112 0.000 2.483 173 V HA 0.533 4.653 4.120 0.000 0.000 0.295 173 V C -0.302 175.915 176.094 0.205 0.000 1.035 173 V CA -0.702 61.682 62.300 0.141 0.000 0.896 173 V CB 1.174 33.071 31.823 0.123 0.000 0.986 173 V HN 0.945 nan 8.190 nan 0.000 0.447 174 N N 3.518 122.347 118.700 0.216 0.000 2.372 174 N HA 0.665 5.405 4.740 0.000 0.000 0.285 174 N C -1.285 174.423 175.510 0.329 0.000 1.008 174 N CA -0.576 52.657 53.050 0.305 0.000 0.880 174 N CB 1.848 40.545 38.487 0.350 0.000 1.239 174 N HN 0.545 nan 8.380 nan 0.000 0.484 175 L N 2.697 124.074 121.223 0.256 0.000 2.334 175 L HA 0.570 4.911 4.340 0.000 0.000 0.273 175 L C -1.268 175.698 176.870 0.160 0.000 1.013 175 L CA -0.733 54.239 54.840 0.220 0.000 0.816 175 L CB 1.003 43.147 42.059 0.142 0.000 1.278 175 L HN 0.518 nan 8.230 nan 0.000 0.431 176 Y N 0.300 120.743 120.300 0.239 0.000 2.504 176 Y HA 0.352 4.902 4.550 0.000 0.000 0.344 176 Y C -0.611 175.511 175.900 0.369 0.000 1.023 176 Y CA -0.711 57.576 58.100 0.311 0.000 1.020 176 Y CB 1.861 40.414 38.460 0.154 0.000 1.282 176 Y HN 0.461 nan 8.280 nan 0.000 0.454 177 H N 2.183 121.564 119.070 0.518 0.000 2.547 177 H HA 0.725 5.281 4.556 0.000 0.000 0.342 177 H C -1.742 173.843 175.328 0.428 0.000 1.048 177 H CA -0.886 55.415 56.048 0.422 0.000 1.204 177 H CB 1.322 31.365 29.762 0.469 0.000 1.493 177 H HN 0.493 nan 8.280 nan 0.000 0.511 178 V N 5.569 125.767 119.914 0.473 0.000 2.347 178 V HA 0.223 4.343 4.120 0.000 0.000 0.280 178 V C 0.288 176.516 176.094 0.223 0.000 1.021 178 V CA -0.426 62.074 62.300 0.333 0.000 0.847 178 V CB 1.299 33.338 31.823 0.361 0.000 0.990 178 V HN 0.912 nan 8.190 nan 0.000 0.444 179 T N 0.081 114.687 114.554 0.088 0.000 2.930 179 T HA 0.408 4.758 4.350 0.000 0.000 0.290 179 T C 0.828 175.452 174.700 -0.125 0.000 1.052 179 T CA -0.511 61.594 62.100 0.009 0.000 1.017 179 T CB 1.996 70.737 68.868 -0.212 0.000 1.137 179 T HN 0.633 nan 8.240 nan 0.000 0.511 180 E N 0.277 119.985 120.200 -0.819 0.000 2.267 180 E HA -0.152 4.198 4.350 0.000 0.000 0.197 180 E C -0.035 176.495 176.600 -0.117 0.000 0.998 180 E CA 1.050 57.031 56.400 -0.698 0.000 0.830 180 E CB 0.059 29.167 29.700 -0.986 0.000 0.751 180 E HN 0.620 nan 8.360 nan 0.000 0.491 184 W N -0.319 120.946 121.300 -0.059 0.000 2.449 184 W HA 0.764 5.424 4.660 0.000 0.000 0.331 184 W C -1.480 175.074 176.519 0.059 0.000 1.119 184 W CA -1.233 56.154 57.345 0.070 0.000 1.240 184 W CB 0.873 30.447 29.460 0.189 0.000 1.251 184 W HN 0.233 nan 8.180 nan 0.000 0.576 185 I N 3.188 124.052 120.570 0.490 0.000 2.418 185 I HA 0.120 4.290 4.170 0.000 0.000 0.287 185 I C -0.390 175.892 176.117 0.275 0.000 1.008 185 I CA -1.014 60.452 61.300 0.276 0.000 1.104 185 I CB 0.778 38.783 38.000 0.009 0.000 1.264 185 I HN 0.299 nan 8.210 nan 0.000 0.438 186 Y N 5.786 126.148 120.300 0.105 0.000 2.511 186 Y HA 0.128 4.678 4.550 0.000 0.000 0.332 186 Y C 0.512 176.182 175.900 -0.384 0.000 1.177 186 Y CA 0.286 58.172 58.100 -0.357 0.000 1.422 186 Y CB 0.274 38.580 38.460 -0.257 0.000 1.271 186 Y HN 0.501 nan 8.280 nan 0.000 0.550 187 H N 4.831 123.547 119.070 -0.589 0.000 2.481 187 H HA 0.309 4.865 4.556 0.000 0.000 0.273 187 H C 0.766 175.729 175.328 -0.608 0.000 1.145 187 H CA 0.395 56.189 56.048 -0.424 0.000 0.964 187 H CB -0.071 29.623 29.762 -0.113 0.000 1.722 187 H HN 0.963 nan 8.280 nan 0.000 0.573 188 G N 1.754 109.708 108.800 -1.408 0.000 2.787 188 G HA2 -0.262 3.698 3.960 0.000 0.000 0.685 188 G HA3 -0.262 3.698 3.960 0.000 0.000 0.685 188 G C -0.388 174.107 174.900 -0.676 0.000 1.437 188 G CA -0.520 43.941 45.100 -1.066 0.000 0.872 188 G HN 0.476 nan 8.290 nan 0.000 0.566 189 N N 0.734 119.164 118.700 -0.449 0.000 2.444 189 N HA 0.331 5.071 4.740 0.000 0.000 0.262 189 N C -0.712 174.539 175.510 -0.431 0.000 0.974 189 N CA -0.457 52.470 53.050 -0.204 0.000 0.933 189 N CB 0.414 38.912 38.487 0.019 0.000 1.137 189 N HN 0.586 nan 8.380 nan 0.000 0.498 190 H N 1.995 121.074 119.070 0.016 0.000 2.638 190 H HA 0.091 4.647 4.556 0.000 0.000 0.303 190 H C -0.752 174.584 175.328 0.013 0.000 1.034 190 H CA -0.627 55.426 56.048 0.009 0.000 1.225 190 H CB 1.000 30.760 29.762 -0.003 0.000 1.394 190 H HN 0.628 nan 8.280 nan 0.000 0.477 191 D N 2.752 123.201 120.400 0.081 0.000 2.472 191 D HA -0.064 4.576 4.640 0.000 0.000 0.248 191 D C 1.104 177.436 176.300 0.054 0.000 1.174 191 D CA -0.047 53.985 54.000 0.054 0.000 0.883 191 D CB 1.142 41.967 40.800 0.042 0.000 1.149 191 D HN 0.185 nan 8.370 nan 0.000 0.488 192 V N 4.387 124.313 119.914 0.020 0.000 2.490 192 V HA -0.139 3.981 4.120 0.000 0.000 0.250 192 V C 2.379 178.444 176.094 -0.048 0.000 1.061 192 V CA 2.061 64.352 62.300 -0.016 0.000 1.064 192 V CB -0.980 30.812 31.823 -0.052 0.000 0.670 192 V HN 0.830 nan 8.190 nan 0.000 0.461 193 G N 0.180 108.956 108.800 -0.041 0.000 2.545 193 G HA2 -0.291 3.669 3.960 0.000 0.000 0.217 193 G HA3 -0.291 3.669 3.960 0.000 0.000 0.217 193 G C 1.446 176.363 174.900 0.029 0.000 1.218 193 G CA 1.210 46.284 45.100 -0.042 0.000 0.787 193 G HN 0.582 nan 8.290 nan 0.000 0.571 194 E N -0.155 120.106 120.200 0.103 0.000 2.072 194 E HA -0.026 4.324 4.350 0.000 0.000 0.190 194 E C 2.380 179.060 176.600 0.133 0.000 0.982 194 E CA 0.569 57.074 56.400 0.174 0.000 0.803 194 E CB -0.236 29.547 29.700 0.139 0.000 0.755 194 E HN 0.285 nan 8.360 nan 0.000 0.453 195 L N 0.789 122.060 121.223 0.079 0.000 2.081 195 L HA -0.199 4.141 4.340 0.000 0.000 0.212 195 L C 2.033 178.899 176.870 -0.008 0.000 1.080 195 L CA 1.621 56.489 54.840 0.048 0.000 0.754 195 L CB -0.556 41.523 42.059 0.034 0.000 0.893 195 L HN 0.114 nan 8.230 nan 0.000 0.433 196 F N -1.038 118.766 119.950 -0.242 0.000 2.069 196 F HA -0.255 4.272 4.527 0.000 0.000 0.298 196 F C 1.956 177.564 175.800 -0.319 0.000 1.113 196 F CA 1.982 59.707 58.000 -0.458 0.000 1.214 196 F CB -0.619 37.895 39.000 -0.809 0.000 0.978 196 F HN 0.134 nan 8.300 nan 0.000 0.474 197 W N 0.949 122.236 121.300 -0.022 0.000 2.355 197 W HA -0.180 4.480 4.660 0.000 0.000 0.309 197 W C 2.683 179.129 176.519 -0.122 0.000 1.206 197 W CA 1.242 58.539 57.345 -0.081 0.000 1.284 197 W CB -0.518 28.971 29.460 0.048 0.000 1.145 197 W HN -0.049 nan 8.180 nan 0.000 0.502 198 K N 0.713 121.212 120.400 0.165 0.000 1.978 198 K HA -0.235 4.085 4.320 0.000 0.000 0.214 198 K C 1.755 178.375 176.600 0.033 0.000 1.049 198 K CA 2.334 58.676 56.287 0.092 0.000 0.939 198 K CB -0.733 31.819 32.500 0.087 0.000 0.721 198 K HN -0.014 nan 8.250 nan 0.000 0.441 199 V N 2.148 122.059 119.914 -0.006 0.000 2.324 199 V HA -0.288 3.832 4.120 0.000 0.000 0.250 199 V C 2.584 178.666 176.094 -0.019 0.000 1.060 199 V CA 2.238 64.546 62.300 0.014 0.000 1.042 199 V CB -0.617 31.215 31.823 0.016 0.000 0.650 199 V HN 0.469 nan 8.190 nan 0.000 0.450 200 K N 0.026 120.343 120.400 -0.139 0.000 2.032 200 K HA -0.273 4.047 4.320 0.000 0.000 0.209 200 K C 2.277 178.873 176.600 -0.007 0.000 1.048 200 K CA 2.188 58.415 56.287 -0.100 0.000 0.927 200 K CB -0.145 32.209 32.500 -0.243 0.000 0.712 200 K HN 0.632 nan 8.250 nan 0.000 0.441 201 E N 0.665 120.877 120.200 0.019 0.000 2.017 201 E HA -0.211 4.139 4.350 0.000 0.000 0.193 201 E C 1.680 178.286 176.600 0.010 0.000 0.997 201 E CA 1.575 57.991 56.400 0.026 0.000 0.804 201 E CB 0.022 29.744 29.700 0.036 0.000 0.757 201 E HN 0.351 nan 8.360 nan 0.000 0.448 202 E N -0.204 120.002 120.200 0.010 0.000 2.333 202 E HA -0.190 4.160 4.350 0.000 0.000 0.198 202 E C 1.733 178.325 176.600 -0.013 0.000 1.007 202 E CA 0.945 57.343 56.400 -0.003 0.000 0.845 202 E CB 0.089 29.788 29.700 -0.000 0.000 0.766 202 E HN 0.343 nan 8.360 nan 0.000 0.507 203 E N -1.185 119.013 120.200 -0.003 0.000 2.399 203 E HA 0.045 4.395 4.350 0.000 0.000 0.205 203 E C 1.081 177.664 176.600 -0.028 0.000 0.906 203 E CA 0.603 56.995 56.400 -0.013 0.000 0.998 203 E CB 0.627 30.336 29.700 0.015 0.000 1.002 203 E HN 0.206 nan 8.360 nan 0.000 0.501 204 G N 1.488 110.276 108.800 -0.019 0.000 2.179 204 G HA2 -0.328 3.632 3.960 0.000 0.000 0.260 204 G HA3 -0.328 3.632 3.960 0.000 0.000 0.260 204 G C 0.382 175.259 174.900 -0.038 0.000 0.977 204 G CA 0.666 45.754 45.100 -0.019 0.000 0.641 204 G HN 0.478 nan 8.290 nan 0.000 0.533 205 S N -0.966 114.686 115.700 -0.079 0.000 2.671 205 S HA 0.682 5.152 4.470 0.000 0.000 0.272 205 S C 0.660 175.194 174.600 -0.111 0.000 1.174 205 S CA 0.223 58.306 58.200 -0.194 0.000 1.004 205 S CB 0.604 63.571 63.200 -0.389 0.000 1.077 205 S HN 1.246 nan 8.310 nan 0.000 0.553 206 F N -0.337 119.563 119.950 -0.082 0.000 3.074 206 F HA -0.187 4.340 4.527 0.000 0.000 0.287 206 F C 1.206 177.008 175.800 0.004 0.000 0.932 206 F CA 0.505 58.467 58.000 -0.063 0.000 0.995 206 F CB -2.667 36.193 39.000 -0.233 0.000 0.966 206 F HN 0.801 nan 8.300 nan 0.000 0.721 207 N N 0.913 119.677 118.700 0.106 0.000 2.149 207 N HA -0.223 4.517 4.740 0.000 0.000 0.188 207 N C 1.727 177.318 175.510 0.135 0.000 1.019 207 N CA 1.855 54.965 53.050 0.099 0.000 0.857 207 N CB -0.190 38.326 38.487 0.048 0.000 0.997 207 N HN 0.470 nan 8.380 nan 0.000 0.426 208 N N -0.315 118.476 118.700 0.153 0.000 2.094 208 N HA -0.121 4.619 4.740 0.000 0.000 0.191 208 N C -0.489 175.132 175.510 0.185 0.000 1.023 208 N CA 0.744 53.887 53.050 0.155 0.000 0.857 208 N CB -0.193 38.394 38.487 0.167 0.000 1.013 208 N HN 0.023 nan 8.380 nan 0.000 0.426 209 V N 2.145 122.213 119.914 0.257 0.000 2.637 209 V HA 0.043 4.163 4.120 0.000 0.000 0.296 209 V C 0.570 176.834 176.094 0.284 0.000 1.046 209 V CA -0.320 62.149 62.300 0.282 0.000 1.066 209 V CB 0.792 32.841 31.823 0.377 0.000 0.968 209 V HN 0.136 nan 8.190 nan 0.000 0.483 210 I N 4.317 125.037 120.570 0.251 0.000 2.371 210 I HA 0.601 4.771 4.170 0.000 0.000 0.290 210 I C 0.739 177.012 176.117 0.260 0.000 1.028 210 I CA 0.720 62.141 61.300 0.202 0.000 1.345 210 I CB 0.695 38.771 38.000 0.127 0.000 1.407 210 I HN 0.806 nan 8.210 nan 0.000 0.501 211 G N 0.000 108.899 108.800 0.164 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 45.072 45.100 -0.047 0.000 0.502 211 G HN 0.000 nan 8.290 nan 0.000 0.925