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 3d29_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 0.000 174.760 174.700 0.099 0.000 1.109 1 T CA 0.000 62.157 62.100 0.095 0.000 1.349 1 T CB 0.000 68.912 68.868 0.074 0.000 0.612 2 T N 2.467 117.071 114.554 0.084 0.000 2.971 2 T HA 0.805 5.155 4.350 0.000 0.000 0.304 2 T C -0.677 174.059 174.700 0.061 0.000 1.038 2 T CA -0.882 61.263 62.100 0.076 0.000 1.007 2 T CB 1.768 70.690 68.868 0.090 0.000 1.055 2 T HN 0.912 nan 8.240 nan 0.000 0.451 3 T N 1.559 116.141 114.554 0.047 0.000 2.916 3 T HA 0.818 5.168 4.350 0.000 0.000 0.305 3 T C -1.187 173.535 174.700 0.037 0.000 1.119 3 T CA -1.019 61.114 62.100 0.054 0.000 1.008 3 T CB 1.693 70.599 68.868 0.062 0.000 1.129 3 T HN 0.657 nan 8.240 nan 0.000 0.480 4 L N -0.839 120.422 121.223 0.062 0.000 2.469 4 L HA 1.045 5.385 4.340 0.000 0.000 0.256 4 L C -1.610 175.336 176.870 0.127 0.000 1.006 4 L CA -1.361 53.526 54.840 0.079 0.000 0.832 4 L CB 1.069 43.162 42.059 0.056 0.000 1.421 4 L HN 1.351 nan 8.230 nan 0.000 0.410 5 A N 2.133 125.059 122.820 0.177 0.000 2.491 5 A HA 0.815 5.135 4.320 0.000 0.000 0.293 5 A C -1.471 176.245 177.584 0.220 0.000 1.047 5 A CA -0.367 51.752 52.037 0.137 0.000 0.735 5 A CB 1.217 20.305 19.000 0.145 0.000 1.281 5 A HN 1.111 nan 8.150 nan 0.000 0.398 6 F N -0.135 119.869 119.950 0.089 0.000 2.588 6 F HA 0.869 5.396 4.527 0.000 0.000 0.310 6 F C -0.489 175.422 175.800 0.185 0.000 1.082 6 F CA -1.011 57.031 58.000 0.070 0.000 0.929 6 F CB 1.526 40.517 39.000 -0.015 0.000 1.254 6 F HN 0.595 nan 8.300 nan 0.000 0.455 7 R N 2.756 123.511 120.500 0.425 0.000 2.428 7 R HA 0.752 5.092 4.340 0.000 0.000 0.294 7 R C -1.283 175.283 176.300 0.444 0.000 1.000 7 R CA -0.529 55.809 56.100 0.398 0.000 0.960 7 R CB 1.214 31.757 30.300 0.406 0.000 1.076 7 R HN 0.856 nan 8.270 nan 0.000 0.475 8 F N -0.676 119.011 119.950 -0.438 0.000 2.985 8 F HA 0.242 4.769 4.527 0.000 0.000 0.322 8 F C -0.894 174.008 175.800 -1.497 0.000 1.187 8 F CA -1.425 55.861 58.000 -1.189 0.000 0.910 8 F CB 1.031 39.818 39.000 -0.355 0.000 1.411 8 F HN 0.246 nan 8.300 nan 0.000 0.492 9 Q N 2.585 121.286 119.800 -1.832 0.000 2.457 9 Q HA -0.044 4.296 4.340 0.000 0.000 0.285 9 Q C 0.198 175.681 176.000 -0.862 0.000 1.275 9 Q CA 0.241 55.456 55.803 -0.980 0.000 0.992 9 Q CB 0.353 28.811 28.738 -0.466 0.000 1.334 9 Q HN 0.717 nan 8.270 nan 0.000 0.460 10 K N 2.270 122.708 120.400 0.063 0.000 2.702 10 K HA -0.174 4.146 4.320 0.000 0.000 0.197 10 K C 0.841 177.474 176.600 0.054 0.000 1.024 10 K CA 1.123 57.441 56.287 0.051 0.000 0.913 10 K CB -0.769 31.755 32.500 0.039 0.000 0.766 10 K HN 0.660 nan 8.250 nan 0.000 0.503 11 G N -0.632 107.806 108.800 -0.603 0.000 3.387 11 G HA2 0.686 4.646 3.960 0.000 0.000 0.194 11 G HA3 0.686 4.646 3.960 0.000 0.000 0.194 11 G C -0.770 174.231 174.900 0.168 0.000 1.417 11 G CA -0.710 44.373 45.100 -0.027 0.000 0.777 11 G HN 0.141 nan 8.290 nan 0.000 0.721 12 I N 0.697 121.491 120.570 0.373 0.000 2.686 12 I HA 0.401 4.572 4.170 0.000 0.000 0.295 12 I C -1.312 174.927 176.117 0.204 0.000 1.114 12 I CA -0.711 60.747 61.300 0.264 0.000 1.038 12 I CB 2.674 40.773 38.000 0.165 0.000 1.238 12 I HN 0.079 nan 8.210 nan 0.000 0.420 13 I N 5.644 126.033 120.570 -0.302 0.000 2.404 13 I HA 0.485 4.655 4.170 0.000 0.000 0.293 13 I C -0.401 175.553 176.117 -0.273 0.000 0.992 13 I CA -0.777 60.254 61.300 -0.448 0.000 1.149 13 I CB 1.817 39.098 38.000 -1.198 0.000 1.315 13 I HN 0.146 nan 8.210 nan 0.000 0.446 14 V N 5.272 125.184 119.914 -0.003 0.000 2.483 14 V HA 0.808 4.928 4.120 0.000 0.000 0.297 14 V C -0.087 176.100 176.094 0.156 0.000 1.027 14 V CA -0.548 61.798 62.300 0.077 0.000 0.855 14 V CB 1.780 33.660 31.823 0.095 0.000 0.995 14 V HN 0.889 nan 8.190 nan 0.000 0.424 15 A N 4.697 127.591 122.820 0.124 0.000 2.422 15 A HA 0.992 5.312 4.320 0.000 0.000 0.302 15 A C -0.822 176.834 177.584 0.121 0.000 1.041 15 A CA -0.517 51.605 52.037 0.142 0.000 0.708 15 A CB 2.122 21.186 19.000 0.106 0.000 1.257 15 A HN 1.576 nan 8.150 nan 0.000 0.414 16 V N -0.259 119.735 119.914 0.133 0.000 3.181 16 V HA 0.836 4.956 4.120 0.000 0.000 0.308 16 V C -0.679 175.474 176.094 0.098 0.000 1.214 16 V CA -0.617 61.745 62.300 0.103 0.000 1.053 16 V CB 1.940 33.821 31.823 0.096 0.000 1.069 16 V HN 1.015 nan 8.190 nan 0.000 0.441 17 D N 0.980 121.427 120.400 0.078 0.000 2.539 17 D HA 0.481 5.121 4.640 0.000 0.000 0.280 17 D C 0.383 176.720 176.300 0.060 0.000 1.208 17 D CA 0.136 54.176 54.000 0.067 0.000 1.088 17 D CB 1.766 42.599 40.800 0.056 0.000 1.149 17 D HN 1.193 nan 8.370 nan 0.000 0.596 18 S N -2.026 113.701 115.700 0.044 0.000 3.021 18 S HA 0.175 4.645 4.470 0.000 0.000 0.252 18 S C 0.260 174.872 174.600 0.020 0.000 0.996 18 S CA -0.802 57.420 58.200 0.036 0.000 1.084 18 S CB 0.095 63.316 63.200 0.035 0.000 1.021 18 S HN 0.532 nan 8.310 nan 0.000 0.566 19 R N 1.303 121.816 120.500 0.021 0.000 2.404 19 R HA 0.771 5.111 4.340 0.000 0.000 0.291 19 R C -0.796 175.518 176.300 0.024 0.000 1.025 19 R CA -0.080 56.026 56.100 0.009 0.000 0.991 19 R CB 1.125 31.428 30.300 0.006 0.000 1.053 19 R HN 0.384 nan 8.270 nan 0.000 0.479 20 A N 2.394 125.219 122.820 0.009 0.000 2.371 20 A HA 0.568 4.888 4.320 0.000 0.000 0.311 20 A C -0.863 176.734 177.584 0.022 0.000 1.068 20 A CA -0.636 51.416 52.037 0.024 0.000 0.744 20 A CB 1.707 20.721 19.000 0.024 0.000 1.239 20 A HN 0.831 nan 8.150 nan 0.000 0.435 21 T N -1.498 113.091 114.554 0.059 0.000 2.901 21 T HA 0.835 5.185 4.350 0.000 0.000 0.293 21 T C -0.549 174.218 174.700 0.111 0.000 1.084 21 T CA -0.210 61.946 62.100 0.094 0.000 1.008 21 T CB 1.948 70.928 68.868 0.186 0.000 1.170 21 T HN 1.975 nan 8.240 nan 0.000 0.509 22 A N 0.872 123.807 122.820 0.191 0.000 2.651 22 A HA 0.837 5.157 4.320 0.000 0.000 0.290 22 A C 0.862 178.557 177.584 0.185 0.000 1.185 22 A CA 0.137 52.274 52.037 0.166 0.000 0.746 22 A CB 0.051 19.184 19.000 0.221 0.000 1.213 22 A HN 2.334 nan 8.150 nan 0.000 0.429 23 G N 2.373 111.231 108.800 0.097 0.000 2.531 23 G HA2 -0.303 3.657 3.960 0.000 0.000 0.274 23 G HA3 -0.303 3.657 3.960 0.000 0.000 0.274 23 G C 0.549 175.595 174.900 0.244 0.000 1.159 23 G CA 0.391 45.563 45.100 0.119 0.000 0.969 23 G HN 0.788 nan 8.290 nan 0.000 0.554 24 N N 0.430 119.291 118.700 0.269 0.000 2.336 24 N HA 0.052 4.793 4.740 0.000 0.000 0.189 24 N C 0.558 176.230 175.510 0.271 0.000 1.113 24 N CA 0.396 53.619 53.050 0.288 0.000 0.858 24 N CB 0.208 38.809 38.487 0.190 0.000 0.970 24 N HN 0.582 nan 8.380 nan 0.000 0.471 25 W N 2.525 123.877 121.300 0.087 0.000 2.356 25 W HA 0.207 4.867 4.660 0.000 0.000 0.311 25 W C -0.888 175.670 176.519 0.065 0.000 1.328 25 W CA -0.326 57.053 57.345 0.056 0.000 1.251 25 W CB 0.678 30.160 29.460 0.037 0.000 1.280 25 W HN -0.375 nan 8.180 nan 0.000 0.524 26 V N 8.973 128.531 119.914 -0.593 0.000 2.370 26 V HA 0.024 4.144 4.120 0.000 0.000 0.257 26 V C 1.239 176.761 176.094 -0.953 0.000 1.064 26 V CA 0.632 62.601 62.300 -0.551 0.000 0.975 26 V CB 0.169 31.734 31.823 -0.431 0.000 1.067 26 V HN 0.785 nan 8.190 nan 0.000 0.485 27 A N 4.174 126.723 122.820 -0.452 0.000 1.968 27 A HA 0.189 4.509 4.320 0.000 0.000 0.217 27 A C 1.145 178.664 177.584 -0.108 0.000 1.169 27 A CA 1.262 53.210 52.037 -0.149 0.000 0.638 27 A CB 0.121 19.203 19.000 0.138 0.000 0.812 27 A HN 0.832 nan 8.150 nan 0.000 0.446 28 S N -2.472 113.155 115.700 -0.122 0.000 2.565 28 S HA 0.411 4.881 4.470 0.000 0.000 0.274 28 S C -1.048 173.510 174.600 -0.070 0.000 1.144 28 S CA -0.557 57.599 58.200 -0.074 0.000 0.849 28 S CB 0.996 64.188 63.200 -0.013 0.000 1.103 28 S HN 0.221 nan 8.310 nan 0.000 0.455 29 Q N 1.588 121.354 119.800 -0.056 0.000 2.139 29 Q HA 0.178 4.518 4.340 0.000 0.000 0.219 29 Q C 0.146 176.137 176.000 -0.015 0.000 0.805 29 Q CA 0.284 56.062 55.803 -0.041 0.000 1.024 29 Q CB 1.234 29.939 28.738 -0.054 0.000 1.163 29 Q HN 0.833 nan 8.270 nan 0.000 0.485 30 T N -2.799 111.750 114.554 -0.008 0.000 3.448 30 T HA 0.366 4.716 4.350 0.000 0.000 0.271 30 T C 0.098 174.804 174.700 0.010 0.000 1.002 30 T CA -0.257 61.845 62.100 0.004 0.000 0.995 30 T CB 0.032 68.902 68.868 0.003 0.000 1.153 30 T HN -0.204 nan 8.240 nan 0.000 0.510 31 V N 1.694 121.616 119.914 0.014 0.000 2.509 31 V HA 0.453 4.573 4.120 0.000 0.000 0.284 31 V C 0.001 176.108 176.094 0.022 0.000 1.047 31 V CA -0.895 61.415 62.300 0.017 0.000 0.952 31 V CB 1.153 32.988 31.823 0.020 0.000 0.988 31 V HN 0.336 nan 8.190 nan 0.000 0.469 32 K N 3.808 124.217 120.400 0.014 0.000 2.250 32 K HA 0.293 4.613 4.320 0.000 0.000 0.285 32 K C 0.662 177.268 176.600 0.009 0.000 1.097 32 K CA 0.119 56.413 56.287 0.013 0.000 0.913 32 K CB 0.318 32.812 32.500 -0.011 0.000 1.179 32 K HN 0.459 nan 8.250 nan 0.000 0.462 33 K N 0.780 121.195 120.400 0.026 0.000 2.444 33 K HA 0.096 4.416 4.320 0.000 0.000 0.193 33 K C -0.155 176.437 176.600 -0.014 0.000 1.024 33 K CA 0.126 56.424 56.287 0.017 0.000 1.077 33 K CB 0.429 32.951 32.500 0.037 0.000 0.833 33 K HN 0.156 nan 8.250 nan 0.000 0.517 34 V N 1.923 121.810 119.914 -0.044 0.000 2.495 34 V HA 0.348 4.468 4.120 0.000 0.000 0.298 34 V C -0.575 175.393 176.094 -0.210 0.000 1.031 34 V CA -0.947 61.254 62.300 -0.166 0.000 0.871 34 V CB 1.976 33.624 31.823 -0.293 0.000 0.988 34 V HN 0.114 nan 8.190 nan 0.000 0.432 35 I N 3.322 123.756 120.570 -0.227 0.000 2.378 35 I HA 0.466 4.636 4.170 0.000 0.000 0.291 35 I C 0.158 176.102 176.117 -0.288 0.000 0.992 35 I CA -0.427 60.753 61.300 -0.200 0.000 1.154 35 I CB 1.649 39.585 38.000 -0.106 0.000 1.315 35 I HN 0.694 nan 8.210 nan 0.000 0.448 36 E N 7.566 127.578 120.200 -0.313 0.000 1.802 36 E HA 0.156 4.506 4.350 0.000 0.000 0.265 36 E C 1.057 177.607 176.600 -0.083 0.000 1.168 36 E CA -0.053 56.142 56.400 -0.341 0.000 1.033 36 E CB 0.460 29.931 29.700 -0.381 0.000 1.095 36 E HN 0.651 nan 8.360 nan 0.000 0.436 37 I N 2.107 122.644 120.570 -0.056 0.000 2.248 37 I HA -0.300 3.870 4.170 0.000 0.000 0.248 37 I C 0.700 176.861 176.117 0.072 0.000 1.107 37 I CA 1.154 62.459 61.300 0.007 0.000 1.373 37 I CB -0.372 37.638 38.000 0.017 0.000 1.055 37 I HN 0.554 nan 8.210 nan 0.000 0.418 38 N N -2.658 116.137 118.700 0.158 0.000 3.545 38 N HA 0.117 4.857 4.740 0.000 0.000 0.227 38 N C -2.597 173.092 175.510 0.298 0.000 1.380 38 N CA -1.190 51.975 53.050 0.192 0.000 0.892 38 N CB 0.637 39.222 38.487 0.163 0.000 1.441 38 N HN -0.387 nan 8.380 nan 0.000 0.497 39 P HA -0.098 nan 4.420 nan 0.000 0.220 39 P C -0.333 176.562 177.300 -0.676 0.000 1.146 39 P CA 1.681 64.469 63.100 -0.520 0.000 0.816 39 P CB -0.151 30.999 31.700 -0.917 0.000 0.764 40 F N -3.994 116.084 119.950 0.212 0.000 2.856 40 F HA 0.308 4.835 4.527 0.000 0.000 0.338 40 F C 0.674 176.651 175.800 0.294 0.000 1.100 40 F CA -0.272 57.865 58.000 0.229 0.000 1.150 40 F CB 0.480 39.560 39.000 0.133 0.000 1.101 40 F HN -0.248 nan 8.300 nan 0.000 0.548 41 L N 2.061 123.546 121.223 0.437 0.000 2.385 41 L HA 0.628 4.968 4.340 0.000 0.000 0.273 41 L C -1.057 175.878 176.870 0.107 0.000 0.990 41 L CA -0.650 54.343 54.840 0.256 0.000 0.821 41 L CB 2.604 44.774 42.059 0.185 0.000 1.279 41 L HN -0.038 nan 8.230 nan 0.000 0.412 42 L N 2.278 123.512 121.223 0.019 0.000 2.341 42 L HA 0.778 5.118 4.340 0.000 0.000 0.267 42 L C -0.013 176.798 176.870 -0.098 0.000 1.009 42 L CA -0.708 54.034 54.840 -0.164 0.000 0.819 42 L CB 2.247 44.128 42.059 -0.298 0.000 1.323 42 L HN 0.631 nan 8.230 nan 0.000 0.425 43 G N -0.072 108.644 108.800 -0.141 0.000 2.643 43 G HA2 0.611 4.571 3.960 0.000 0.000 0.305 43 G HA3 0.611 4.571 3.960 0.000 0.000 0.305 43 G C -0.693 174.154 174.900 -0.089 0.000 1.387 43 G CA -0.321 44.736 45.100 -0.072 0.000 0.982 43 G HN 0.513 nan 8.290 nan 0.000 0.501 44 T N -0.470 114.059 114.554 -0.040 0.000 2.925 44 T HA 0.765 5.116 4.350 0.000 0.000 0.285 44 T C 0.052 174.755 174.700 0.005 0.000 1.021 44 T CA -0.786 61.301 62.100 -0.022 0.000 1.042 44 T CB 1.757 70.631 68.868 0.011 0.000 1.037 44 T HN 0.359 nan 8.240 nan 0.000 0.481 45 M N 1.908 121.517 119.600 0.015 0.000 2.259 45 M HA 0.694 5.174 4.480 0.000 0.000 0.304 45 M C -0.692 175.632 176.300 0.041 0.000 1.019 45 M CA -0.844 54.473 55.300 0.029 0.000 0.922 45 M CB 2.285 34.901 32.600 0.027 0.000 1.600 45 M HN 0.983 nan 8.290 nan 0.000 0.433 46 A N 2.148 124.995 122.820 0.046 0.000 2.515 46 A HA 1.005 5.325 4.320 0.000 0.000 0.298 46 A C -0.024 177.587 177.584 0.045 0.000 1.059 46 A CA 0.119 52.187 52.037 0.052 0.000 0.698 46 A CB 1.583 20.623 19.000 0.067 0.000 1.289 46 A HN 1.180 nan 8.150 nan 0.000 0.404 47 G N 0.270 109.093 108.800 0.038 0.000 2.594 47 G HA2 0.384 4.344 3.960 0.000 0.000 0.217 47 G HA3 0.384 4.344 3.960 0.000 0.000 0.217 47 G C 0.612 175.525 174.900 0.021 0.000 1.163 47 G CA 0.068 45.184 45.100 0.027 0.000 1.074 47 G HN 2.183 nan 8.290 nan 0.000 0.589 48 G N 0.542 109.356 108.800 0.022 0.000 2.360 48 G HA2 0.636 4.596 3.960 0.000 0.000 0.279 48 G HA3 0.636 4.596 3.960 0.000 0.000 0.279 48 G C 1.184 176.105 174.900 0.034 0.000 1.189 48 G CA 1.381 46.493 45.100 0.021 0.000 0.941 48 G HN 1.869 nan 8.290 nan 0.000 0.445 49 A N 3.784 126.621 122.820 0.029 0.000 1.849 49 A HA 0.001 4.321 4.320 0.000 0.000 0.217 49 A C 2.841 180.450 177.584 0.041 0.000 1.202 49 A CA 2.739 54.797 52.037 0.035 0.000 0.629 49 A CB -1.004 18.015 19.000 0.031 0.000 0.834 49 A HN 1.389 nan 8.150 nan 0.000 0.447 50 A N -0.471 122.365 122.820 0.027 0.000 1.917 50 A HA -0.249 4.072 4.320 0.000 0.000 0.219 50 A C 1.790 179.402 177.584 0.047 0.000 1.182 50 A CA 2.203 54.252 52.037 0.019 0.000 0.633 50 A CB -0.789 18.192 19.000 -0.032 0.000 0.819 50 A HN 0.534 nan 8.150 nan 0.000 0.448 51 D N -0.486 119.950 120.400 0.060 0.000 2.097 51 D HA -0.126 4.514 4.640 0.000 0.000 0.195 51 D C 2.110 178.558 176.300 0.247 0.000 0.989 51 D CA 1.517 55.613 54.000 0.159 0.000 0.827 51 D CB -0.708 40.166 40.800 0.123 0.000 0.966 51 D HN 0.458 nan 8.370 nan 0.000 0.456 52 C N 0.468 119.860 119.300 0.153 0.000 2.442 52 C HA -0.113 4.347 4.460 0.000 0.000 0.279 52 C C 2.738 177.814 174.990 0.143 0.000 1.237 52 C CA 0.745 59.850 59.018 0.144 0.000 1.722 52 C CB -0.981 26.808 27.740 0.081 0.000 2.056 52 C HN 0.442 nan 8.230 nan 0.000 0.469 53 Q N -0.504 119.355 119.800 0.098 0.000 2.152 53 Q HA -0.263 4.077 4.340 0.000 0.000 0.206 53 Q C 2.002 178.038 176.000 0.061 0.000 0.985 53 Q CA 2.056 57.898 55.803 0.066 0.000 0.863 53 Q CB -0.327 28.441 28.738 0.050 0.000 0.904 53 Q HN 0.729 nan 8.270 nan 0.000 0.422 54 F N -0.798 119.096 119.950 -0.094 0.000 2.094 54 F HA -0.087 4.440 4.527 0.000 0.000 0.291 54 F C 1.420 177.090 175.800 -0.217 0.000 1.109 54 F CA 1.395 59.254 58.000 -0.236 0.000 1.221 54 F CB -0.480 38.249 39.000 -0.452 0.000 1.014 54 F HN 0.113 nan 8.300 nan 0.000 0.473 55 W N 1.096 122.527 121.300 0.219 0.000 2.392 55 W HA -0.091 4.569 4.660 0.000 0.000 0.279 55 W C 2.313 178.940 176.519 0.180 0.000 1.225 55 W CA 1.119 58.550 57.345 0.144 0.000 1.233 55 W CB -0.255 29.251 29.460 0.076 0.000 1.122 55 W HN 0.100 nan 8.180 nan 0.000 0.561 56 E N -0.753 119.615 120.200 0.280 0.000 2.158 56 E HA -0.114 4.236 4.350 0.000 0.000 0.191 56 E C 1.990 178.644 176.600 0.089 0.000 0.982 56 E CA 1.362 57.870 56.400 0.181 0.000 0.823 56 E CB -0.175 29.584 29.700 0.098 0.000 0.766 56 E HN 0.135 nan 8.360 nan 0.000 0.468 57 T N 0.475 115.034 114.554 0.008 0.000 2.746 57 T HA -0.187 4.163 4.350 0.000 0.000 0.267 57 T C 1.223 175.892 174.700 -0.052 0.000 1.039 57 T CA 1.227 63.287 62.100 -0.067 0.000 1.142 57 T CB -0.364 68.412 68.868 -0.152 0.000 0.866 57 T HN 0.414 nan 8.240 nan 0.000 0.444 58 W N 1.800 122.938 121.300 -0.270 0.000 2.338 58 W HA -0.110 4.550 4.660 0.000 0.000 0.304 58 W C 1.849 178.353 176.519 -0.026 0.000 1.212 58 W CA 0.594 57.823 57.345 -0.192 0.000 1.264 58 W CB -0.653 28.691 29.460 -0.193 0.000 1.142 58 W HN 0.164 nan 8.180 nan 0.000 0.512 59 L N 1.642 122.918 121.223 0.088 0.000 2.042 59 L HA 0.001 4.341 4.340 0.000 0.000 0.210 59 L C 2.452 179.186 176.870 -0.227 0.000 1.076 59 L CA 2.768 57.514 54.840 -0.157 0.000 0.749 59 L CB -1.519 40.588 42.059 0.080 0.000 0.893 59 L HN 0.129 nan 8.230 nan 0.000 0.432 60 G N -1.673 107.055 108.800 -0.121 0.000 2.442 60 G HA2 -0.268 3.692 3.960 0.000 0.000 0.219 60 G HA3 -0.268 3.692 3.960 0.000 0.000 0.219 60 G C 1.576 176.390 174.900 -0.143 0.000 1.141 60 G CA 0.959 45.999 45.100 -0.100 0.000 0.763 60 G HN 0.503 nan 8.290 nan 0.000 0.554 61 S N 0.321 115.895 115.700 -0.211 0.000 2.368 61 S HA -0.108 4.362 4.470 0.000 0.000 0.225 61 S C 2.470 176.908 174.600 -0.270 0.000 1.030 61 S CA 1.209 59.278 58.200 -0.219 0.000 0.999 61 S CB -0.190 62.863 63.200 -0.244 0.000 0.844 61 S HN 0.319 nan 8.310 nan 0.000 0.459 62 Q N 0.472 119.994 119.800 -0.464 0.000 2.119 62 Q HA -0.020 4.320 4.340 0.000 0.000 0.201 62 Q C 2.521 178.398 176.000 -0.205 0.000 0.972 62 Q CA 0.866 56.417 55.803 -0.420 0.000 0.847 62 Q CB -1.099 27.215 28.738 -0.706 0.000 0.903 62 Q HN 0.546 nan 8.270 nan 0.000 0.433 63 C N 0.515 119.711 119.300 -0.174 0.000 2.436 63 C HA -0.118 4.342 4.460 0.000 0.000 0.277 63 C C 2.835 177.835 174.990 0.015 0.000 1.241 63 C CA 0.946 59.928 59.018 -0.060 0.000 1.721 63 C CB -0.771 26.942 27.740 -0.046 0.000 2.043 63 C HN 0.481 nan 8.230 nan 0.000 0.472 64 R N 0.809 121.297 120.500 -0.019 0.000 2.091 64 R HA -0.099 4.241 4.340 0.000 0.000 0.238 64 R C 1.826 178.127 176.300 0.002 0.000 1.136 64 R CA 1.673 57.773 56.100 0.001 0.000 0.959 64 R CB -1.058 29.230 30.300 -0.021 0.000 0.856 64 R HN 0.316 nan 8.270 nan 0.000 0.437 65 L N 0.234 121.445 121.223 -0.019 0.000 2.079 65 L HA -0.144 4.196 4.340 0.000 0.000 0.210 65 L C 2.216 179.096 176.870 0.017 0.000 1.081 65 L CA 2.285 57.117 54.840 -0.013 0.000 0.752 65 L CB -1.232 40.806 42.059 -0.035 0.000 0.896 65 L HN 0.436 nan 8.230 nan 0.000 0.433 66 H N -0.227 118.811 119.070 -0.053 0.000 2.321 66 H HA -0.139 4.417 4.556 0.000 0.000 0.300 66 H C 2.080 177.395 175.328 -0.020 0.000 1.087 66 H CA 2.128 58.154 56.048 -0.037 0.000 1.319 66 H CB 0.193 29.930 29.762 -0.042 0.000 1.379 66 H HN 0.434 nan 8.280 nan 0.000 0.501 67 E N 0.082 120.263 120.200 -0.031 0.000 2.106 67 E HA -0.138 4.212 4.350 0.000 0.000 0.192 67 E C 2.422 178.968 176.600 -0.090 0.000 0.984 67 E CA 1.061 57.414 56.400 -0.078 0.000 0.806 67 E CB -0.047 29.669 29.700 0.027 0.000 0.750 67 E HN 0.498 nan 8.360 nan 0.000 0.458 68 L N 0.339 121.528 121.223 -0.056 0.000 2.083 68 L HA -0.174 4.166 4.340 0.000 0.000 0.209 68 L C 2.669 179.498 176.870 -0.068 0.000 1.083 68 L CA 1.026 55.838 54.840 -0.047 0.000 0.752 68 L CB -0.178 41.864 42.059 -0.028 0.000 0.899 68 L HN 0.007 nan 8.230 nan 0.000 0.433 69 R N -0.349 120.093 120.500 -0.096 0.000 2.075 69 R HA -0.068 4.272 4.340 0.000 0.000 0.226 69 R C 1.683 177.901 176.300 -0.138 0.000 1.114 69 R CA 0.957 56.998 56.100 -0.099 0.000 0.972 69 R CB 0.218 30.467 30.300 -0.085 0.000 0.869 69 R HN 0.175 nan 8.270 nan 0.000 0.437 70 E N 0.108 120.160 120.200 -0.246 0.000 2.481 70 E HA 0.043 4.393 4.350 0.000 0.000 0.198 70 E C -0.283 176.222 176.600 -0.158 0.000 1.027 70 E CA 0.012 56.270 56.400 -0.236 0.000 0.900 70 E CB 0.692 30.141 29.700 -0.420 0.000 0.993 70 E HN 0.124 nan 8.360 nan 0.000 0.482 71 K N 1.148 121.474 120.400 -0.125 0.000 3.012 71 K HA -0.239 4.081 4.320 0.000 0.000 0.259 71 K C -0.114 176.449 176.600 -0.062 0.000 0.989 71 K CA 1.049 57.292 56.287 -0.072 0.000 0.728 71 K CB -0.936 31.535 32.500 -0.050 0.000 1.260 71 K HN 0.236 nan 8.250 nan 0.000 0.480 72 E N -0.194 119.956 120.200 -0.083 0.000 2.375 72 E HA 0.243 4.593 4.350 0.000 0.000 0.280 72 E C -1.097 175.512 176.600 0.015 0.000 0.972 72 E CA -0.980 55.399 56.400 -0.035 0.000 0.782 72 E CB 1.346 31.029 29.700 -0.027 0.000 1.229 72 E HN 0.227 nan 8.360 nan 0.000 0.439 73 R N 2.943 123.471 120.500 0.048 0.000 2.585 73 R HA 0.110 4.450 4.340 0.000 0.000 0.275 73 R C 0.114 176.514 176.300 0.167 0.000 1.018 73 R CA -0.108 56.050 56.100 0.096 0.000 1.072 73 R CB 0.288 30.596 30.300 0.015 0.000 0.953 73 R HN 0.514 nan 8.270 nan 0.000 0.419 74 I N 3.352 124.053 120.570 0.219 0.000 2.634 74 I HA 0.004 4.174 4.170 0.000 0.000 0.284 74 I C 0.025 176.160 176.117 0.029 0.000 1.124 74 I CA 0.560 61.923 61.300 0.107 0.000 1.417 74 I CB 1.064 39.042 38.000 -0.037 0.000 1.396 74 I HN 0.751 nan 8.210 nan 0.000 0.571 75 S N 5.448 121.136 115.700 -0.021 0.000 2.603 75 S HA 0.215 4.685 4.470 0.000 0.000 0.268 75 S C 1.128 175.732 174.600 0.008 0.000 1.317 75 S CA -0.461 57.746 58.200 0.012 0.000 1.012 75 S CB 1.417 64.623 63.200 0.011 0.000 0.926 75 S HN 0.561 nan 8.310 nan 0.000 0.539 76 V N 2.338 122.295 119.914 0.072 0.000 2.295 76 V HA -0.164 3.957 4.120 0.000 0.000 0.246 76 V C 2.997 179.109 176.094 0.029 0.000 1.049 76 V CA 2.295 64.661 62.300 0.111 0.000 1.024 76 V CB -1.868 30.083 31.823 0.212 0.000 0.648 76 V HN 1.033 nan 8.190 nan 0.000 0.447 77 A N 0.144 122.986 122.820 0.037 0.000 1.883 77 A HA -0.162 4.158 4.320 0.000 0.000 0.217 77 A C 2.401 179.802 177.584 -0.303 0.000 1.186 77 A CA 2.363 54.261 52.037 -0.233 0.000 0.624 77 A CB -0.823 18.178 19.000 0.002 0.000 0.822 77 A HN 0.594 nan 8.150 nan 0.000 0.444 78 A N -0.562 122.155 122.820 -0.172 0.000 1.968 78 A HA 0.289 4.609 4.320 0.000 0.000 0.217 78 A C 2.449 179.917 177.584 -0.193 0.000 1.169 78 A CA 1.723 53.648 52.037 -0.186 0.000 0.638 78 A CB -0.836 18.045 19.000 -0.199 0.000 0.812 78 A HN 0.999 nan 8.150 nan 0.000 0.446 79 A N 0.491 123.213 122.820 -0.163 0.000 1.898 79 A HA -0.085 4.235 4.320 0.000 0.000 0.216 79 A C 2.507 180.020 177.584 -0.119 0.000 1.181 79 A CA 2.234 54.196 52.037 -0.125 0.000 0.620 79 A CB -0.926 18.035 19.000 -0.064 0.000 0.819 79 A HN 0.963 nan 8.150 nan 0.000 0.442 80 S N -0.462 115.132 115.700 -0.176 0.000 2.423 80 S HA -0.119 4.351 4.470 0.000 0.000 0.231 80 S C 1.811 176.284 174.600 -0.212 0.000 1.014 80 S CA 1.522 59.599 58.200 -0.206 0.000 0.965 80 S CB -0.245 62.732 63.200 -0.372 0.000 0.785 80 S HN 0.562 nan 8.310 nan 0.000 0.495 81 K N 0.633 120.892 120.400 -0.235 0.000 2.366 81 K HA 0.268 4.588 4.320 0.000 0.000 0.198 81 K C 1.829 178.380 176.600 -0.081 0.000 1.044 81 K CA 0.588 56.773 56.287 -0.169 0.000 0.973 81 K CB -0.146 32.248 32.500 -0.175 0.000 0.767 81 K HN 0.417 nan 8.250 nan 0.000 0.475 82 I N 0.582 121.116 120.570 -0.060 0.000 2.286 82 I HA -0.232 3.938 4.170 0.000 0.000 0.245 82 I C 2.068 178.263 176.117 0.130 0.000 1.104 82 I CA 0.688 62.002 61.300 0.024 0.000 1.397 82 I CB -0.187 37.793 38.000 -0.033 0.000 1.072 82 I HN 0.220 nan 8.210 nan 0.000 0.417 83 L N 0.392 121.671 121.223 0.093 0.000 2.056 83 L HA -0.170 4.171 4.340 0.000 0.000 0.207 83 L C 2.698 179.577 176.870 0.014 0.000 1.078 83 L CA 1.781 56.695 54.840 0.122 0.000 0.749 83 L CB -0.613 41.490 42.059 0.074 0.000 0.901 83 L HN 0.109 nan 8.230 nan 0.000 0.433 84 S N -0.400 115.283 115.700 -0.029 0.000 2.353 84 S HA -0.245 4.225 4.470 0.000 0.000 0.222 84 S C 1.841 176.438 174.600 -0.005 0.000 1.035 84 S CA 2.093 60.264 58.200 -0.050 0.000 1.025 84 S CB -0.520 62.627 63.200 -0.089 0.000 0.902 84 S HN 0.706 nan 8.310 nan 0.000 0.440 85 N N 0.910 119.614 118.700 0.006 0.000 2.244 85 N HA -0.030 4.710 4.740 0.000 0.000 0.183 85 N C 1.835 177.382 175.510 0.061 0.000 1.016 85 N CA 0.921 53.997 53.050 0.042 0.000 0.866 85 N CB -0.180 38.324 38.487 0.029 0.000 0.980 85 N HN 0.289 nan 8.380 nan 0.000 0.430 86 L N 1.318 122.555 121.223 0.024 0.000 1.976 86 L HA -0.098 4.242 4.340 0.000 0.000 0.209 86 L C 2.082 178.854 176.870 -0.164 0.000 1.071 86 L CA 1.632 56.403 54.840 -0.116 0.000 0.746 86 L CB -1.008 40.879 42.059 -0.287 0.000 0.890 86 L HN 0.024 nan 8.230 nan 0.000 0.432 87 V N -0.408 119.384 119.914 -0.203 0.000 2.469 87 V HA -0.346 3.774 4.120 0.000 0.000 0.251 87 V C 2.415 178.491 176.094 -0.030 0.000 1.064 87 V CA 2.082 64.267 62.300 -0.191 0.000 1.066 87 V CB -0.644 31.076 31.823 -0.172 0.000 0.667 87 V HN 0.628 nan 8.190 nan 0.000 0.461 88 Y N -0.045 120.201 120.300 -0.090 0.000 2.373 88 Y HA -0.166 4.384 4.550 0.000 0.000 0.293 88 Y C 2.539 178.394 175.900 -0.074 0.000 1.129 88 Y CA 1.401 59.460 58.100 -0.067 0.000 1.226 88 Y CB 0.092 38.516 38.460 -0.060 0.000 1.000 88 Y HN 0.249 nan 8.280 nan 0.000 0.549 89 Q N -0.877 118.884 119.800 -0.066 0.000 2.291 89 Q HA -0.172 4.168 4.340 0.000 0.000 0.205 89 Q C 0.891 176.656 176.000 -0.393 0.000 0.970 89 Q CA 1.341 57.013 55.803 -0.219 0.000 0.876 89 Q CB -0.267 28.346 28.738 -0.209 0.000 0.935 89 Q HN 0.678 nan 8.270 nan 0.000 0.455 90 Y N 0.172 120.311 120.300 -0.269 0.000 2.458 90 Y HA 0.153 4.703 4.550 0.000 0.000 0.256 90 Y C 0.641 176.404 175.900 -0.228 0.000 1.159 90 Y CA -0.369 57.589 58.100 -0.237 0.000 1.261 90 Y CB 0.467 38.770 38.460 -0.263 0.000 1.119 90 Y HN -0.162 nan 8.280 nan 0.000 0.524 91 K N 0.571 120.848 120.400 -0.205 0.000 2.491 91 K HA 0.140 4.460 4.320 0.000 0.000 0.279 91 K C 1.159 177.664 176.600 -0.159 0.000 1.026 91 K CA 1.375 57.531 56.287 -0.219 0.000 1.070 91 K CB -0.186 32.058 32.500 -0.426 0.000 0.887 91 K HN 0.545 nan 8.250 nan 0.000 0.481 92 G N 2.464 111.209 108.800 -0.090 0.000 2.232 92 G HA2 -0.317 3.643 3.960 0.000 0.000 0.226 92 G HA3 -0.317 3.643 3.960 0.000 0.000 0.226 92 G C 0.759 175.636 174.900 -0.038 0.000 0.996 92 G CA 0.264 45.325 45.100 -0.065 0.000 0.626 92 G HN 0.746 nan 8.290 nan 0.000 0.509 93 A N 0.239 123.048 122.820 -0.018 0.000 2.169 93 A HA 0.544 4.864 4.320 0.000 0.000 0.212 93 A C 2.527 180.121 177.584 0.017 0.000 1.153 93 A CA 2.135 54.183 52.037 0.018 0.000 0.756 93 A CB -0.471 18.587 19.000 0.096 0.000 0.813 93 A HN 2.500 nan 8.150 nan 0.000 0.471 94 G N -1.456 107.344 108.800 0.001 0.000 2.144 94 G HA2 -0.163 3.797 3.960 0.000 0.000 0.218 94 G HA3 -0.163 3.797 3.960 0.000 0.000 0.218 94 G C 0.058 174.951 174.900 -0.011 0.000 0.988 94 G CA 0.016 45.112 45.100 -0.006 0.000 0.659 94 G HN 0.363 nan 8.290 nan 0.000 0.522 95 L N 0.982 122.193 121.223 -0.021 0.000 2.461 95 L HA 0.508 4.848 4.340 0.000 0.000 0.272 95 L C 0.827 177.682 176.870 -0.026 0.000 1.197 95 L CA 0.448 55.264 54.840 -0.040 0.000 0.836 95 L CB 1.438 43.430 42.059 -0.111 0.000 1.105 95 L HN 0.236 nan 8.230 nan 0.000 0.477 96 S N 5.498 121.192 115.700 -0.010 0.000 2.774 96 S HA 0.737 5.207 4.470 0.000 0.000 0.297 96 S C -0.700 173.905 174.600 0.009 0.000 1.143 96 S CA -0.773 57.426 58.200 -0.002 0.000 1.090 96 S CB 0.387 63.587 63.200 0.001 0.000 1.019 96 S HN 0.536 nan 8.310 nan 0.000 0.482 97 M N 3.239 122.838 119.600 -0.001 0.000 2.307 97 M HA 0.513 4.993 4.480 0.000 0.000 0.279 97 M C -0.507 175.783 176.300 -0.017 0.000 1.080 97 M CA -0.848 54.455 55.300 0.004 0.000 0.964 97 M CB 1.299 33.907 32.600 0.013 0.000 1.825 97 M HN 0.548 nan 8.290 nan 0.000 0.489 98 G N 1.452 110.260 108.800 0.013 0.000 2.468 98 G HA2 0.620 4.580 3.960 0.000 0.000 0.315 98 G HA3 0.620 4.580 3.960 0.000 0.000 0.315 98 G C -1.187 173.720 174.900 0.012 0.000 1.203 98 G CA -0.311 44.809 45.100 0.033 0.000 0.962 98 G HN 0.731 nan 8.290 nan 0.000 0.476 99 T N 1.645 116.144 114.554 -0.092 0.000 2.906 99 T HA 0.719 5.069 4.350 0.000 0.000 0.295 99 T C -0.525 174.142 174.700 -0.056 0.000 1.075 99 T CA -0.542 61.527 62.100 -0.052 0.000 1.005 99 T CB 1.370 70.207 68.868 -0.053 0.000 1.136 99 T HN 0.357 nan 8.240 nan 0.000 0.498 100 M N 3.814 123.418 119.600 0.007 0.000 2.263 100 M HA 0.511 4.991 4.480 0.000 0.000 0.295 100 M C -1.279 175.047 176.300 0.044 0.000 1.028 100 M CA -0.832 54.491 55.300 0.039 0.000 0.921 100 M CB 1.770 34.427 32.600 0.094 0.000 1.601 100 M HN 0.343 nan 8.290 nan 0.000 0.440 101 I N 3.201 123.817 120.570 0.078 0.000 2.328 101 I HA 0.346 4.516 4.170 0.000 0.000 0.287 101 I C -0.746 175.456 176.117 0.142 0.000 1.012 101 I CA -0.466 60.888 61.300 0.089 0.000 1.195 101 I CB 0.707 38.758 38.000 0.085 0.000 1.350 101 I HN 0.688 nan 8.210 nan 0.000 0.464 102 C N 4.900 124.265 119.300 0.108 0.000 2.408 102 C HA 0.969 5.429 4.460 0.000 0.000 0.321 102 C C 0.728 175.809 174.990 0.151 0.000 1.245 102 C CA -0.446 58.650 59.018 0.130 0.000 1.523 102 C CB 0.876 28.679 27.740 0.105 0.000 2.178 102 C HN 1.017 nan 8.230 nan 0.000 0.488 103 G N 0.868 109.772 108.800 0.173 0.000 2.619 103 G HA2 0.646 4.606 3.960 0.000 0.000 0.305 103 G HA3 0.646 4.606 3.960 0.000 0.000 0.305 103 G C -2.494 172.539 174.900 0.222 0.000 1.330 103 G CA -0.239 44.999 45.100 0.230 0.000 0.789 103 G HN 0.479 nan 8.290 nan 0.000 0.487 104 Y N -0.204 120.195 120.300 0.166 0.000 2.492 104 Y HA 0.640 5.190 4.550 0.000 0.000 0.346 104 Y C 0.858 176.774 175.900 0.027 0.000 0.997 104 Y CA 0.165 58.329 58.100 0.107 0.000 1.025 104 Y CB 2.485 41.018 38.460 0.121 0.000 1.263 104 Y HN 1.008 nan 8.280 nan 0.000 0.454 105 T N -1.533 113.256 114.554 0.392 0.000 3.442 105 T HA 0.177 4.527 4.350 0.000 0.000 0.135 105 T C 0.599 175.430 174.700 0.218 0.000 0.806 105 T CA 0.539 62.740 62.100 0.169 0.000 0.810 105 T CB 0.236 69.151 68.868 0.079 0.000 1.131 105 T HN 0.541 nan 8.240 nan 0.000 0.264 106 E N 1.235 121.472 120.200 0.061 0.000 4.985 106 E HA -0.237 4.113 4.350 0.000 0.000 0.192 106 E C 1.131 177.727 176.600 -0.007 0.000 1.005 106 E CA 1.840 58.264 56.400 0.041 0.000 1.524 106 E CB -1.993 27.742 29.700 0.058 0.000 1.766 106 E HN 1.492 nan 8.360 nan 0.000 0.347 107 G N 0.172 108.955 108.800 -0.029 0.000 2.584 107 G HA2 -0.221 3.739 3.960 0.000 0.000 0.229 107 G HA3 -0.221 3.739 3.960 0.000 0.000 0.229 107 G C -2.688 171.817 174.900 -0.658 0.000 1.320 107 G CA -0.411 44.531 45.100 -0.263 0.000 0.891 107 G HN 0.102 nan 8.290 nan 0.000 0.573 108 P HA 0.439 nan 4.420 nan 0.000 0.271 108 P C -0.227 176.978 177.300 -0.159 0.000 1.226 108 P CA 0.554 63.342 63.100 -0.520 0.000 0.765 108 P CB 1.135 32.667 31.700 -0.279 0.000 0.835 109 T N 4.008 118.523 114.554 -0.065 0.000 2.909 109 T HA 0.664 5.014 4.350 0.000 0.000 0.299 109 T C -0.405 174.331 174.700 0.061 0.000 1.073 109 T CA -0.348 61.754 62.100 0.003 0.000 0.999 109 T CB 0.904 69.795 68.868 0.039 0.000 1.098 109 T HN 0.138 nan 8.240 nan 0.000 0.477 110 I N 2.258 122.839 120.570 0.019 0.000 2.534 110 I HA 0.443 4.613 4.170 0.000 0.000 0.288 110 I C -1.590 174.535 176.117 0.014 0.000 1.077 110 I CA -0.879 60.487 61.300 0.110 0.000 1.051 110 I CB 1.909 40.043 38.000 0.224 0.000 1.234 110 I HN 0.564 nan 8.210 nan 0.000 0.425 111 Y N 5.015 125.395 120.300 0.133 0.000 2.376 111 Y HA 0.396 4.946 4.550 0.000 0.000 0.340 111 Y C -0.581 175.265 175.900 -0.089 0.000 0.965 111 Y CA -0.667 57.463 58.100 0.051 0.000 1.078 111 Y CB 1.918 40.389 38.460 0.017 0.000 1.193 111 Y HN 0.446 nan 8.280 nan 0.000 0.452 112 Y N 3.422 123.545 120.300 -0.296 0.000 2.320 112 Y HA 0.689 5.239 4.550 0.000 0.000 0.334 112 Y C -1.428 174.356 175.900 -0.193 0.000 1.055 112 Y CA -1.079 56.715 58.100 -0.510 0.000 1.143 112 Y CB 0.928 38.625 38.460 -1.271 0.000 1.193 112 Y HN 0.336 nan 8.280 nan 0.000 0.477 113 V N 7.274 126.722 119.914 -0.777 0.000 2.524 113 V HA 0.277 4.397 4.120 0.000 0.000 0.297 113 V C -1.205 174.504 176.094 -0.641 0.000 1.035 113 V CA -0.763 61.171 62.300 -0.611 0.000 0.867 113 V CB 1.523 33.190 31.823 -0.259 0.000 1.004 113 V HN 0.875 nan 8.190 nan 0.000 0.426 114 D N 2.557 122.591 120.400 -0.610 0.000 2.340 114 D HA 0.335 4.975 4.640 0.000 0.000 0.243 114 D C 1.074 177.286 176.300 -0.148 0.000 0.988 114 D CA -0.278 53.532 54.000 -0.315 0.000 0.959 114 D CB 1.714 42.403 40.800 -0.185 0.000 1.226 114 D HN 0.350 nan 8.370 nan 0.000 0.509 115 S N -0.486 115.163 115.700 -0.086 0.000 2.584 115 S HA -0.139 4.331 4.470 0.000 0.000 0.240 115 S C 0.730 175.313 174.600 -0.029 0.000 0.975 115 S CA 0.447 58.609 58.200 -0.064 0.000 0.949 115 S CB -0.321 62.846 63.200 -0.055 0.000 0.761 115 S HN 0.452 nan 8.310 nan 0.000 0.536 116 D N 1.337 121.732 120.400 -0.008 0.000 2.289 116 D HA 0.223 4.863 4.640 0.000 0.000 0.207 116 D C 1.634 177.977 176.300 0.072 0.000 0.966 116 D CA 1.084 55.102 54.000 0.029 0.000 0.868 116 D CB -0.026 40.804 40.800 0.050 0.000 0.943 116 D HN 0.594 nan 8.370 nan 0.000 0.514 117 G N -0.388 108.445 108.800 0.055 0.000 2.184 117 G HA2 -0.218 3.742 3.960 0.000 0.000 0.206 117 G HA3 -0.218 3.742 3.960 0.000 0.000 0.206 117 G C 0.463 175.377 174.900 0.025 0.000 0.995 117 G CA 0.118 45.284 45.100 0.110 0.000 0.651 117 G HN 0.258 nan 8.290 nan 0.000 0.511 118 T N 1.117 115.676 114.554 0.008 0.000 2.814 118 T HA 0.508 4.858 4.350 0.000 0.000 0.297 118 T C 0.289 174.950 174.700 -0.064 0.000 0.956 118 T CA 0.375 62.490 62.100 0.026 0.000 1.123 118 T CB 1.268 70.218 68.868 0.136 0.000 0.902 118 T HN 0.550 nan 8.240 nan 0.000 0.528 119 R N 3.696 124.201 120.500 0.008 0.000 2.502 119 R HA 0.611 4.951 4.340 0.000 0.000 0.300 119 R C -1.711 174.690 176.300 0.168 0.000 0.984 119 R CA -0.604 55.506 56.100 0.017 0.000 0.882 119 R CB 0.664 30.950 30.300 -0.024 0.000 1.180 119 R HN 0.561 nan 8.270 nan 0.000 0.444 120 L N 3.590 124.962 121.223 0.248 0.000 2.431 120 L HA 0.510 4.850 4.340 0.000 0.000 0.266 120 L C -0.773 176.273 176.870 0.292 0.000 0.978 120 L CA -0.978 54.046 54.840 0.306 0.000 0.822 120 L CB 2.409 44.684 42.059 0.361 0.000 1.310 120 L HN 0.548 nan 8.230 nan 0.000 0.409 121 K N 1.269 121.768 120.400 0.165 0.000 2.130 121 K HA 0.811 5.132 4.320 0.000 0.000 0.268 121 K C -0.318 176.383 176.600 0.169 0.000 0.983 121 K CA -0.229 55.951 56.287 -0.178 0.000 0.893 121 K CB 1.711 33.940 32.500 -0.451 0.000 1.066 121 K HN 0.772 nan 8.250 nan 0.000 0.450 122 G N 1.785 110.720 108.800 0.226 0.000 2.600 122 G HA2 0.148 4.108 3.960 0.000 0.000 0.293 122 G HA3 0.148 4.108 3.960 0.000 0.000 0.293 122 G C -0.921 173.949 174.900 -0.050 0.000 1.408 122 G CA -0.545 44.549 45.100 -0.011 0.000 0.782 122 G HN 0.591 nan 8.290 nan 0.000 0.482 123 D N -0.926 119.380 120.400 -0.156 0.000 2.380 123 D HA 0.228 4.868 4.640 0.000 0.000 0.212 123 D C 0.682 176.948 176.300 -0.057 0.000 1.021 123 D CA 0.875 54.879 54.000 0.007 0.000 0.884 123 D CB 0.844 41.702 40.800 0.095 0.000 1.001 123 D HN 0.290 nan 8.370 nan 0.000 0.506 124 I N 0.066 120.441 120.570 -0.325 0.000 2.569 124 I HA 0.367 4.537 4.170 0.000 0.000 0.290 124 I C -1.333 174.503 176.117 -0.469 0.000 1.088 124 I CA -0.717 60.432 61.300 -0.253 0.000 1.047 124 I CB 2.242 40.076 38.000 -0.276 0.000 1.237 124 I HN -0.317 nan 8.210 nan 0.000 0.421 125 F N 4.047 124.061 119.950 0.107 0.000 2.604 125 F HA 0.450 4.977 4.527 0.000 0.000 0.316 125 F C -0.634 175.118 175.800 -0.080 0.000 1.136 125 F CA -0.577 57.467 58.000 0.073 0.000 0.989 125 F CB 1.958 41.002 39.000 0.074 0.000 1.258 125 F HN 0.312 nan 8.300 nan 0.000 0.451 126 C N 3.230 122.451 119.300 -0.132 0.000 2.369 126 C HA 0.867 5.327 4.460 0.000 0.000 0.322 126 C C -0.594 174.299 174.990 -0.163 0.000 1.258 126 C CA -0.877 57.888 59.018 -0.422 0.000 1.487 126 C CB 1.117 28.092 27.740 -1.274 0.000 2.165 126 C HN 0.541 nan 8.230 nan 0.000 0.483 127 V N 3.165 123.065 119.914 -0.023 0.000 2.709 127 V HA 1.018 5.138 4.120 0.000 0.000 0.308 127 V C 0.338 176.469 176.094 0.063 0.000 1.062 127 V CA 0.375 62.714 62.300 0.065 0.000 0.901 127 V CB 1.331 33.250 31.823 0.160 0.000 1.003 127 V HN 1.403 nan 8.190 nan 0.000 0.425 128 G N 2.763 111.610 108.800 0.079 0.000 2.371 128 G HA2 0.096 4.056 3.960 0.000 0.000 0.663 128 G HA3 0.096 4.056 3.960 0.000 0.000 0.663 128 G C 0.461 175.416 174.900 0.091 0.000 1.311 128 G CA 0.052 45.201 45.100 0.081 0.000 0.985 128 G HN 1.411 nan 8.290 nan 0.000 0.566 129 S N -1.236 114.530 115.700 0.110 0.000 2.500 129 S HA 0.166 4.636 4.470 0.000 0.000 0.239 129 S C 1.977 176.701 174.600 0.207 0.000 0.989 129 S CA 1.923 60.213 58.200 0.149 0.000 0.951 129 S CB 0.093 63.403 63.200 0.183 0.000 0.759 129 S HN 2.076 nan 8.310 nan 0.000 0.523 130 G N 1.212 110.131 108.800 0.198 0.000 3.159 130 G HA2 0.169 4.130 3.960 0.000 0.000 0.232 130 G HA3 0.169 4.130 3.960 0.000 0.000 0.232 130 G C 1.249 176.257 174.900 0.179 0.000 1.116 130 G CA 0.163 45.444 45.100 0.302 0.000 0.767 130 G HN 0.679 nan 8.290 nan 0.000 0.547 131 Q N 1.115 120.949 119.800 0.055 0.000 2.118 131 Q HA -0.266 4.074 4.340 0.000 0.000 0.211 131 Q C 2.266 178.231 176.000 -0.058 0.000 0.998 131 Q CA 2.448 58.211 55.803 -0.067 0.000 0.872 131 Q CB -1.475 27.239 28.738 -0.040 0.000 0.925 131 Q HN 0.357 nan 8.270 nan 0.000 0.414 132 T N -1.386 113.141 114.554 -0.045 0.000 2.759 132 T HA -0.149 4.201 4.350 0.000 0.000 0.269 132 T C 1.519 176.148 174.700 -0.118 0.000 1.042 132 T CA 1.295 63.350 62.100 -0.075 0.000 1.140 132 T CB -0.539 68.130 68.868 -0.331 0.000 0.864 132 T HN 0.298 nan 8.240 nan 0.000 0.455 133 F N 2.426 122.423 119.950 0.078 0.000 2.186 133 F HA 0.268 4.795 4.527 0.000 0.000 0.299 133 F C 2.952 178.778 175.800 0.045 0.000 1.090 133 F CA 0.331 58.368 58.000 0.063 0.000 1.307 133 F CB -1.151 37.885 39.000 0.059 0.000 1.019 133 F HN 0.286 nan 8.300 nan 0.000 0.489 134 A N -0.929 121.987 122.820 0.159 0.000 1.873 134 A HA -0.178 4.142 4.320 0.000 0.000 0.215 134 A C 2.092 179.691 177.584 0.025 0.000 1.186 134 A CA 1.186 53.250 52.037 0.045 0.000 0.616 134 A CB -1.436 17.532 19.000 -0.054 0.000 0.823 134 A HN 0.436 nan 8.150 nan 0.000 0.442 135 Y N 0.091 120.398 120.300 0.011 0.000 2.165 135 Y HA -0.228 4.322 4.550 0.000 0.000 0.286 135 Y C 2.802 178.682 175.900 -0.034 0.000 1.155 135 Y CA 0.679 58.759 58.100 -0.033 0.000 1.164 135 Y CB -0.462 37.965 38.460 -0.056 0.000 0.978 135 Y HN 0.412 nan 8.280 nan 0.000 0.513 136 G N -0.657 108.236 108.800 0.156 0.000 2.446 136 G HA2 -0.254 3.706 3.960 0.000 0.000 0.217 136 G HA3 -0.254 3.706 3.960 0.000 0.000 0.217 136 G C 1.654 176.587 174.900 0.054 0.000 1.168 136 G CA 1.498 46.650 45.100 0.087 0.000 0.771 136 G HN 0.280 nan 8.290 nan 0.000 0.551 137 V N 0.321 120.265 119.914 0.051 0.000 2.346 137 V HA -0.017 4.103 4.120 0.000 0.000 0.244 137 V C 2.591 178.674 176.094 -0.017 0.000 1.037 137 V CA 1.352 63.655 62.300 0.004 0.000 1.029 137 V CB -0.382 31.436 31.823 -0.009 0.000 0.663 137 V HN 0.327 nan 8.190 nan 0.000 0.454 138 L N 0.540 121.752 121.223 -0.019 0.000 1.989 138 L HA -0.198 4.142 4.340 0.000 0.000 0.211 138 L C 2.189 179.030 176.870 -0.048 0.000 1.071 138 L CA 2.163 56.959 54.840 -0.074 0.000 0.749 138 L CB -1.049 40.957 42.059 -0.088 0.000 0.890 138 L HN 0.307 nan 8.230 nan 0.000 0.431 139 D N -0.577 119.827 120.400 0.007 0.000 2.133 139 D HA -0.174 4.466 4.640 0.000 0.000 0.195 139 D C 2.145 178.454 176.300 0.014 0.000 0.997 139 D CA 1.787 55.787 54.000 0.001 0.000 0.840 139 D CB -0.160 40.638 40.800 -0.003 0.000 0.947 139 D HN 0.586 nan 8.370 nan 0.000 0.452 140 S N -0.649 115.054 115.700 0.005 0.000 2.603 140 S HA 0.033 4.503 4.470 0.000 0.000 0.220 140 S C 0.931 175.529 174.600 -0.004 0.000 0.967 140 S CA 0.093 58.294 58.200 0.001 0.000 0.920 140 S CB 0.114 63.310 63.200 -0.006 0.000 0.773 140 S HN 0.045 nan 8.310 nan 0.000 0.529 141 N N -0.252 118.444 118.700 -0.008 0.000 2.167 141 N HA 0.247 4.987 4.740 0.000 0.000 0.234 141 N C -1.058 174.424 175.510 -0.048 0.000 1.312 141 N CA -0.429 52.604 53.050 -0.030 0.000 0.861 141 N CB 0.489 38.952 38.487 -0.041 0.000 1.217 141 N HN 0.538 nan 8.380 nan 0.000 0.504 142 Y N 1.339 121.548 120.300 -0.151 0.000 2.304 142 Y HA 0.550 5.100 4.550 0.000 0.000 0.328 142 Y C -0.610 175.247 175.900 -0.072 0.000 1.123 142 Y CA -0.098 57.886 58.100 -0.192 0.000 1.218 142 Y CB 0.569 38.878 38.460 -0.251 0.000 1.207 142 Y HN -0.255 nan 8.280 nan 0.000 0.495 143 K N 5.221 125.097 120.400 -0.873 0.000 2.508 143 K HA 0.101 4.421 4.320 0.000 0.000 0.260 143 K C -0.426 175.727 176.600 -0.746 0.000 0.949 143 K CA -0.681 55.266 56.287 -0.567 0.000 0.834 143 K CB 0.790 33.158 32.500 -0.220 0.000 1.365 143 K HN 0.838 nan 8.250 nan 0.000 0.437 144 W N 2.630 123.682 121.300 -0.413 0.000 2.699 144 W HA -0.026 4.634 4.660 0.000 0.000 0.249 144 W C -0.735 175.783 176.519 -0.002 0.000 1.280 144 W CA 1.106 58.371 57.345 -0.133 0.000 1.345 144 W CB 0.586 30.058 29.460 0.019 0.000 1.128 144 W HN 0.523 nan 8.180 nan 0.000 0.642 145 D N 1.925 122.320 120.400 -0.008 0.000 2.722 145 D HA 0.096 4.736 4.640 0.000 0.000 0.239 145 D C -0.188 176.119 176.300 0.011 0.000 1.249 145 D CA 0.036 54.044 54.000 0.014 0.000 0.830 145 D CB 0.202 41.043 40.800 0.067 0.000 1.025 145 D HN -0.042 nan 8.370 nan 0.000 0.486 146 L N 1.064 122.316 121.223 0.047 0.000 2.418 146 L HA 0.138 4.478 4.340 0.000 0.000 0.265 146 L C 1.145 178.133 176.870 0.197 0.000 1.143 146 L CA -0.426 54.451 54.840 0.062 0.000 0.809 146 L CB 0.985 43.013 42.059 -0.053 0.000 1.124 146 L HN -0.057 nan 8.230 nan 0.000 0.456 147 S N 0.520 116.286 115.700 0.109 0.000 2.580 147 S HA 0.230 4.700 4.470 0.000 0.000 0.274 147 S C 1.311 176.022 174.600 0.184 0.000 1.329 147 S CA -0.866 57.408 58.200 0.124 0.000 1.036 147 S CB 1.019 64.247 63.200 0.047 0.000 0.919 147 S HN 0.332 nan 8.310 nan 0.000 0.515 148 V N 1.749 121.791 119.914 0.214 0.000 2.439 148 V HA -0.235 3.885 4.120 0.000 0.000 0.253 148 V C 2.679 178.726 176.094 -0.078 0.000 1.074 148 V CA 2.498 64.873 62.300 0.126 0.000 1.076 148 V CB -1.066 30.774 31.823 0.029 0.000 0.664 148 V HN 1.058 nan 8.190 nan 0.000 0.461 149 E N -0.695 119.485 120.200 -0.033 0.000 2.158 149 E HA -0.196 4.154 4.350 0.000 0.000 0.191 149 E C 1.720 178.294 176.600 -0.044 0.000 0.982 149 E CA 1.043 57.408 56.400 -0.057 0.000 0.823 149 E CB 0.057 29.742 29.700 -0.025 0.000 0.766 149 E HN 0.594 nan 8.360 nan 0.000 0.468 150 D N -0.096 120.287 120.400 -0.028 0.000 2.183 150 D HA 0.004 4.644 4.640 0.000 0.000 0.205 150 D C 1.713 178.001 176.300 -0.022 0.000 0.962 150 D CA 1.054 55.049 54.000 -0.009 0.000 0.849 150 D CB -0.077 40.711 40.800 -0.020 0.000 0.978 150 D HN 0.220 nan 8.370 nan 0.000 0.488 151 A N 0.551 123.290 122.820 -0.134 0.000 1.930 151 A HA -0.095 4.225 4.320 0.000 0.000 0.217 151 A C 2.308 179.834 177.584 -0.097 0.000 1.175 151 A CA 0.794 52.700 52.037 -0.219 0.000 0.627 151 A CB -0.714 17.692 19.000 -0.990 0.000 0.815 151 A HN 0.205 nan 8.150 nan 0.000 0.443 152 L N -2.175 118.937 121.223 -0.184 0.000 2.046 152 L HA -0.208 4.132 4.340 0.000 0.000 0.208 152 L C 2.595 179.426 176.870 -0.064 0.000 1.077 152 L CA 1.941 56.676 54.840 -0.175 0.000 0.747 152 L CB -0.553 41.337 42.059 -0.282 0.000 0.896 152 L HN 0.640 nan 8.230 nan 0.000 0.432 153 Y N 0.044 120.271 120.300 -0.122 0.000 2.184 153 Y HA -0.271 4.279 4.550 0.000 0.000 0.290 153 Y C 2.383 178.248 175.900 -0.059 0.000 1.129 153 Y CA 1.327 59.367 58.100 -0.099 0.000 1.144 153 Y CB -0.048 38.353 38.460 -0.098 0.000 0.995 153 Y HN 0.026 nan 8.280 nan 0.000 0.513 154 L N 0.696 121.903 121.223 -0.026 0.000 2.013 154 L HA -0.119 4.221 4.340 0.000 0.000 0.212 154 L C 2.413 179.219 176.870 -0.106 0.000 1.073 154 L CA 2.418 57.199 54.840 -0.097 0.000 0.753 154 L CB -1.456 40.555 42.059 -0.081 0.000 0.890 154 L HN 0.358 nan 8.230 nan 0.000 0.432 155 G N -0.787 108.048 108.800 0.058 0.000 2.480 155 G HA2 -0.363 3.597 3.960 0.000 0.000 0.216 155 G HA3 -0.363 3.597 3.960 0.000 0.000 0.216 155 G C 1.686 176.571 174.900 -0.026 0.000 1.200 155 G CA 0.937 46.117 45.100 0.134 0.000 0.782 155 G HN 0.468 nan 8.290 nan 0.000 0.554 156 K N 0.246 120.578 120.400 -0.113 0.000 2.044 156 K HA -0.227 4.093 4.320 0.000 0.000 0.210 156 K C 2.581 179.050 176.600 -0.217 0.000 1.049 156 K CA 1.765 57.958 56.287 -0.156 0.000 0.927 156 K CB -0.174 32.177 32.500 -0.249 0.000 0.713 156 K HN 0.162 nan 8.250 nan 0.000 0.443 157 R N 0.849 121.093 120.500 -0.426 0.000 2.096 157 R HA -0.013 4.327 4.340 0.000 0.000 0.235 157 R C 2.164 178.379 176.300 -0.143 0.000 1.127 157 R CA 1.953 57.823 56.100 -0.382 0.000 0.968 157 R CB -0.654 29.254 30.300 -0.654 0.000 0.861 157 R HN 0.165 nan 8.270 nan 0.000 0.440 158 S N 0.213 115.848 115.700 -0.108 0.000 2.368 158 S HA -0.056 4.414 4.470 0.000 0.000 0.225 158 S C 1.713 176.329 174.600 0.027 0.000 1.030 158 S CA 1.209 59.395 58.200 -0.024 0.000 0.999 158 S CB -0.190 63.001 63.200 -0.015 0.000 0.844 158 S HN 0.215 nan 8.310 nan 0.000 0.459 159 I N 1.206 121.789 120.570 0.023 0.000 2.394 159 I HA -0.068 4.102 4.170 0.000 0.000 0.251 159 I C 2.196 178.351 176.117 0.064 0.000 1.136 159 I CA 0.806 62.136 61.300 0.051 0.000 1.425 159 I CB -1.248 36.784 38.000 0.054 0.000 1.079 159 I HN 0.272 nan 8.210 nan 0.000 0.425 160 L N 1.609 122.864 121.223 0.054 0.000 2.046 160 L HA -0.131 4.209 4.340 0.000 0.000 0.208 160 L C 2.617 179.604 176.870 0.196 0.000 1.077 160 L CA 2.165 57.065 54.840 0.099 0.000 0.747 160 L CB -0.835 41.280 42.059 0.095 0.000 0.896 160 L HN 0.181 nan 8.230 nan 0.000 0.432 161 A N -0.423 122.523 122.820 0.211 0.000 1.883 161 A HA -0.184 4.136 4.320 0.000 0.000 0.217 161 A C 2.455 180.145 177.584 0.176 0.000 1.186 161 A CA 2.217 54.410 52.037 0.260 0.000 0.624 161 A CB -1.277 17.814 19.000 0.152 0.000 0.822 161 A HN 0.598 nan 8.150 nan 0.000 0.444 162 A N -0.354 122.549 122.820 0.137 0.000 1.898 162 A HA 0.210 4.530 4.320 0.000 0.000 0.216 162 A C 2.522 180.097 177.584 -0.014 0.000 1.181 162 A CA 2.002 54.098 52.037 0.099 0.000 0.620 162 A CB -1.079 18.026 19.000 0.174 0.000 0.819 162 A HN 1.144 nan 8.150 nan 0.000 0.442 163 A N -0.880 121.956 122.820 0.026 0.000 1.948 163 A HA -0.244 4.076 4.320 0.000 0.000 0.220 163 A C 2.052 179.590 177.584 -0.077 0.000 1.177 163 A CA 2.353 54.379 52.037 -0.019 0.000 0.636 163 A CB -0.828 18.173 19.000 0.001 0.000 0.815 163 A HN 0.758 nan 8.150 nan 0.000 0.449 164 H N -0.853 118.122 119.070 -0.158 0.000 2.307 164 H HA 0.063 4.619 4.556 0.000 0.000 0.303 164 H C 2.171 177.328 175.328 -0.285 0.000 1.073 164 H CA 1.696 57.603 56.048 -0.235 0.000 1.338 164 H CB 0.038 29.728 29.762 -0.119 0.000 1.389 164 H HN 0.222 nan 8.280 nan 0.000 0.503 165 R N 0.351 120.580 120.500 -0.450 0.000 2.161 165 R HA 0.038 4.378 4.340 0.000 0.000 0.213 165 R C -0.117 175.679 176.300 -0.840 0.000 1.055 165 R CA 0.459 56.090 56.100 -0.782 0.000 0.996 165 R CB -0.329 29.295 30.300 -1.128 0.000 0.901 165 R HN 0.367 nan 8.270 nan 0.000 0.456 166 D N 0.017 120.038 120.400 -0.631 0.000 2.274 166 D HA 0.243 4.883 4.640 0.000 0.000 0.239 166 D C 0.679 176.831 176.300 -0.246 0.000 1.104 166 D CA -0.154 53.679 54.000 -0.279 0.000 0.840 166 D CB 1.659 42.474 40.800 0.026 0.000 1.100 166 D HN 0.023 nan 8.370 nan 0.000 0.477 167 A N 3.702 126.326 122.820 -0.327 0.000 2.019 167 A HA -0.177 4.143 4.320 0.000 0.000 0.219 167 A C 1.069 178.357 177.584 -0.493 0.000 1.164 167 A CA 1.073 52.827 52.037 -0.472 0.000 0.644 167 A CB -0.566 18.045 19.000 -0.649 0.000 0.805 167 A HN 0.677 nan 8.150 nan 0.000 0.449 168 Y N 0.059 120.347 120.300 -0.019 0.000 2.461 168 Y HA 0.313 4.863 4.550 0.000 0.000 0.277 168 Y C 0.784 176.681 175.900 -0.004 0.000 1.182 168 Y CA -0.321 57.776 58.100 -0.004 0.000 1.276 168 Y CB -0.087 38.389 38.460 0.027 0.000 1.087 168 Y HN 0.097 nan 8.280 nan 0.000 0.519 169 S N -0.934 114.799 115.700 0.056 0.000 2.600 169 S HA 0.858 5.328 4.470 0.000 0.000 0.300 169 S C 0.281 174.869 174.600 -0.019 0.000 1.087 169 S CA -0.192 58.033 58.200 0.041 0.000 0.965 169 S CB 2.061 65.296 63.200 0.058 0.000 1.089 169 S HN 0.474 nan 8.310 nan 0.000 0.496 170 G N -0.286 108.509 108.800 -0.007 0.000 2.350 170 G HA2 0.500 4.461 3.960 0.000 0.000 0.276 170 G HA3 0.500 4.461 3.960 0.000 0.000 0.276 170 G C 0.189 175.079 174.900 -0.016 0.000 1.313 170 G CA 0.277 45.357 45.100 -0.032 0.000 0.903 170 G HN 1.752 nan 8.290 nan 0.000 0.490 171 G N -0.815 107.967 108.800 -0.030 0.000 3.675 171 G HA2 0.317 4.277 3.960 0.000 0.000 0.275 171 G HA3 0.317 4.277 3.960 0.000 0.000 0.275 171 G C 0.800 175.703 174.900 0.006 0.000 1.648 171 G CA 1.760 46.851 45.100 -0.016 0.000 1.093 171 G HN 2.800 nan 8.290 nan 0.000 0.617 172 S N -1.350 114.366 115.700 0.026 0.000 2.638 172 S HA 0.777 5.247 4.470 0.000 0.000 0.274 172 S C -0.928 173.713 174.600 0.069 0.000 1.157 172 S CA -0.019 58.209 58.200 0.047 0.000 0.826 172 S CB 2.302 65.524 63.200 0.036 0.000 1.139 172 S HN 1.512 nan 8.310 nan 0.000 0.474 173 V N 1.403 121.378 119.914 0.103 0.000 2.547 173 V HA 0.533 4.653 4.120 0.000 0.000 0.299 173 V C -0.521 175.650 176.094 0.129 0.000 1.040 173 V CA -0.737 61.644 62.300 0.135 0.000 0.913 173 V CB 1.307 33.236 31.823 0.177 0.000 0.992 173 V HN 0.954 nan 8.190 nan 0.000 0.449 174 N N 3.467 122.259 118.700 0.154 0.000 2.442 174 N HA 0.619 5.359 4.740 0.000 0.000 0.274 174 N C -1.290 174.352 175.510 0.220 0.000 1.002 174 N CA -0.527 52.634 53.050 0.184 0.000 0.910 174 N CB 1.735 40.390 38.487 0.280 0.000 1.244 174 N HN 0.538 nan 8.380 nan 0.000 0.492 175 L N 2.927 124.201 121.223 0.085 0.000 2.325 175 L HA 0.554 4.894 4.340 0.000 0.000 0.278 175 L C -1.203 175.691 176.870 0.040 0.000 1.023 175 L CA -0.673 54.237 54.840 0.116 0.000 0.811 175 L CB 0.840 42.968 42.059 0.114 0.000 1.249 175 L HN 0.516 nan 8.230 nan 0.000 0.431 176 Y N 0.796 121.230 120.300 0.223 0.000 2.534 176 Y HA 0.392 4.942 4.550 0.000 0.000 0.345 176 Y C -0.521 175.591 175.900 0.353 0.000 1.031 176 Y CA -0.735 57.562 58.100 0.329 0.000 1.022 176 Y CB 1.897 40.495 38.460 0.230 0.000 1.292 176 Y HN 0.462 nan 8.280 nan 0.000 0.459 177 H N 1.721 121.097 119.070 0.510 0.000 2.589 177 H HA 0.748 5.304 4.556 0.000 0.000 0.351 177 H C -1.881 173.694 175.328 0.412 0.000 1.074 177 H CA -0.925 55.346 56.048 0.372 0.000 1.203 177 H CB 1.521 31.503 29.762 0.368 0.000 1.558 177 H HN 0.500 nan 8.280 nan 0.000 0.522 178 V N 5.231 125.327 119.914 0.304 0.000 2.384 178 V HA 0.282 4.402 4.120 0.000 0.000 0.287 178 V C 0.323 176.481 176.094 0.107 0.000 1.020 178 V CA -0.440 62.001 62.300 0.235 0.000 0.850 178 V CB 1.266 33.286 31.823 0.327 0.000 0.987 178 V HN 0.931 nan 8.190 nan 0.000 0.436 179 T N 0.080 114.668 114.554 0.056 0.000 2.858 179 T HA 0.433 4.783 4.350 0.000 0.000 0.285 179 T C 0.698 175.266 174.700 -0.221 0.000 1.052 179 T CA -0.473 61.635 62.100 0.013 0.000 1.009 179 T CB 1.909 70.674 68.868 -0.172 0.000 1.241 179 T HN 0.521 nan 8.240 nan 0.000 0.542 180 E N -0.000 119.713 120.200 -0.811 0.000 2.401 180 E HA -0.059 4.291 4.350 0.000 0.000 0.199 180 E C -0.070 176.320 176.600 -0.349 0.000 1.023 180 E CA 0.784 56.480 56.400 -1.174 0.000 0.859 180 E CB 0.054 29.127 29.700 -1.045 0.000 0.780 180 E HN 0.515 nan 8.360 nan 0.000 0.523 184 W N -0.196 121.151 121.300 0.079 0.000 2.359 184 W HA 0.759 5.419 4.660 0.000 0.000 0.344 184 W C -1.020 175.592 176.519 0.154 0.000 1.170 184 W CA -1.052 56.390 57.345 0.162 0.000 1.296 184 W CB 0.525 30.130 29.460 0.242 0.000 1.197 184 W HN 0.237 nan 8.180 nan 0.000 0.618 185 I N 2.878 123.785 120.570 0.562 0.000 2.447 185 I HA 0.128 4.298 4.170 0.000 0.000 0.287 185 I C -0.722 175.668 176.117 0.454 0.000 1.023 185 I CA -1.638 59.880 61.300 0.364 0.000 1.083 185 I CB 0.549 38.674 38.000 0.209 0.000 1.245 185 I HN 0.420 nan 8.210 nan 0.000 0.434 186 Y N 5.919 126.345 120.300 0.210 0.000 2.425 186 Y HA 0.157 4.707 4.550 0.000 0.000 0.331 186 Y C 0.649 176.390 175.900 -0.264 0.000 1.157 186 Y CA 0.464 58.469 58.100 -0.159 0.000 1.372 186 Y CB 0.419 38.807 38.460 -0.120 0.000 1.253 186 Y HN 0.430 nan 8.280 nan 0.000 0.536 187 H N 4.483 123.170 119.070 -0.638 0.000 2.505 187 H HA 0.310 4.866 4.556 0.000 0.000 0.260 187 H C 0.632 175.593 175.328 -0.611 0.000 1.168 187 H CA 0.405 56.196 56.048 -0.429 0.000 0.945 187 H CB 0.045 29.735 29.762 -0.120 0.000 1.800 187 H HN 0.952 nan 8.280 nan 0.000 0.586 188 G N 1.602 109.591 108.800 -1.351 0.000 2.730 188 G HA2 -0.245 3.715 3.960 0.000 0.000 0.686 188 G HA3 -0.245 3.715 3.960 0.000 0.000 0.686 188 G C -0.602 173.756 174.900 -0.904 0.000 1.343 188 G CA -0.633 43.855 45.100 -1.021 0.000 0.826 188 G HN 0.433 nan 8.290 nan 0.000 0.582 189 N N 0.620 118.945 118.700 -0.624 0.000 2.446 189 N HA 0.351 5.091 4.740 0.000 0.000 0.265 189 N C -0.823 174.368 175.510 -0.532 0.000 0.975 189 N CA -0.522 52.302 53.050 -0.376 0.000 0.928 189 N CB 0.449 38.902 38.487 -0.057 0.000 1.160 189 N HN 0.573 nan 8.380 nan 0.000 0.495 190 H N 1.933 121.011 119.070 0.013 0.000 2.673 190 H HA 0.098 4.654 4.556 0.000 0.000 0.293 190 H C -0.478 174.866 175.328 0.025 0.000 1.065 190 H CA -0.539 55.519 56.048 0.016 0.000 1.236 190 H CB 0.885 30.651 29.762 0.007 0.000 1.389 190 H HN 0.575 nan 8.280 nan 0.000 0.481 191 D N 3.302 123.759 120.400 0.096 0.000 2.434 191 D HA -0.051 4.589 4.640 0.000 0.000 0.252 191 D C 1.130 177.478 176.300 0.080 0.000 1.185 191 D CA -0.021 54.021 54.000 0.070 0.000 0.886 191 D CB 1.421 42.254 40.800 0.055 0.000 1.148 191 D HN 0.193 nan 8.370 nan 0.000 0.483 192 V N 4.668 124.612 119.914 0.050 0.000 2.720 192 V HA -0.183 3.937 4.120 0.000 0.000 0.256 192 V C 2.467 178.573 176.094 0.020 0.000 1.082 192 V CA 1.970 64.285 62.300 0.026 0.000 1.101 192 V CB -0.521 31.289 31.823 -0.022 0.000 0.693 192 V HN 0.793 nan 8.190 nan 0.000 0.479 193 G N -0.240 108.583 108.800 0.039 0.000 2.462 193 G HA2 -0.235 3.725 3.960 0.000 0.000 0.220 193 G HA3 -0.235 3.725 3.960 0.000 0.000 0.220 193 G C 1.436 176.460 174.900 0.207 0.000 1.121 193 G CA 1.174 46.327 45.100 0.088 0.000 0.758 193 G HN 0.589 nan 8.290 nan 0.000 0.559 194 E N -1.285 119.020 120.200 0.176 0.000 2.391 194 E HA 0.213 4.563 4.350 0.000 0.000 0.206 194 E C 1.984 178.696 176.600 0.187 0.000 0.851 194 E CA -0.433 56.103 56.400 0.226 0.000 1.059 194 E CB -0.084 29.710 29.700 0.157 0.000 1.065 194 E HN 0.215 nan 8.360 nan 0.000 0.512 195 L N 0.587 121.885 121.223 0.126 0.000 2.046 195 L HA -0.070 4.270 4.340 0.000 0.000 0.208 195 L C 1.898 178.787 176.870 0.030 0.000 1.077 195 L CA 1.576 56.466 54.840 0.083 0.000 0.747 195 L CB -0.440 41.664 42.059 0.074 0.000 0.896 195 L HN 0.171 nan 8.230 nan 0.000 0.432 196 F N -0.803 119.033 119.950 -0.191 0.000 2.046 196 F HA -0.263 4.264 4.527 0.000 0.000 0.297 196 F C 1.938 177.541 175.800 -0.329 0.000 1.123 196 F CA 2.073 59.810 58.000 -0.437 0.000 1.199 196 F CB -0.700 37.817 39.000 -0.806 0.000 0.972 196 F HN 0.128 nan 8.300 nan 0.000 0.474 197 W N 0.963 122.285 121.300 0.036 0.000 2.358 197 W HA -0.166 4.494 4.660 0.000 0.000 0.303 197 W C 2.666 179.133 176.519 -0.087 0.000 1.208 197 W CA 1.357 58.683 57.345 -0.031 0.000 1.274 197 W CB -0.540 28.970 29.460 0.083 0.000 1.138 197 W HN -0.021 nan 8.180 nan 0.000 0.515 198 K N 0.628 121.134 120.400 0.176 0.000 1.991 198 K HA -0.215 4.105 4.320 0.000 0.000 0.212 198 K C 1.768 178.389 176.600 0.036 0.000 1.049 198 K CA 2.109 58.454 56.287 0.098 0.000 0.932 198 K CB -0.610 31.944 32.500 0.088 0.000 0.717 198 K HN 0.001 nan 8.250 nan 0.000 0.441 199 V N 2.029 121.938 119.914 -0.007 0.000 2.332 199 V HA -0.255 3.865 4.120 0.000 0.000 0.248 199 V C 2.541 178.614 176.094 -0.035 0.000 1.055 199 V CA 2.027 64.332 62.300 0.009 0.000 1.038 199 V CB -0.535 31.310 31.823 0.038 0.000 0.651 199 V HN 0.442 nan 8.190 nan 0.000 0.450 200 K N 0.010 120.312 120.400 -0.165 0.000 2.009 200 K HA -0.283 4.037 4.320 0.000 0.000 0.210 200 K C 2.289 178.881 176.600 -0.012 0.000 1.049 200 K CA 2.285 58.493 56.287 -0.132 0.000 0.929 200 K CB -0.188 32.145 32.500 -0.279 0.000 0.714 200 K HN 0.614 nan 8.250 nan 0.000 0.440 201 E N 0.532 120.749 120.200 0.029 0.000 2.017 201 E HA -0.224 4.126 4.350 0.000 0.000 0.193 201 E C 1.839 178.446 176.600 0.012 0.000 0.997 201 E CA 1.552 57.975 56.400 0.038 0.000 0.804 201 E CB 0.013 29.745 29.700 0.054 0.000 0.757 201 E HN 0.349 nan 8.360 nan 0.000 0.448 202 E N 0.147 120.351 120.200 0.007 0.000 2.058 202 E HA -0.233 4.117 4.350 0.000 0.000 0.194 202 E C 2.083 178.666 176.600 -0.028 0.000 0.997 202 E CA 1.467 57.859 56.400 -0.013 0.000 0.801 202 E CB -0.046 29.644 29.700 -0.017 0.000 0.746 202 E HN 0.347 nan 8.360 nan 0.000 0.450 203 E N -0.724 119.464 120.200 -0.020 0.000 2.250 203 E HA -0.034 4.316 4.350 0.000 0.000 0.192 203 E C 0.993 177.572 176.600 -0.035 0.000 0.986 203 E CA 0.670 57.051 56.400 -0.031 0.000 0.849 203 E CB 0.314 30.014 29.700 -0.001 0.000 0.797 203 E HN 0.284 nan 8.360 nan 0.000 0.482 204 G N 1.295 110.080 108.800 -0.024 0.000 2.143 204 G HA2 -0.321 3.639 3.960 0.000 0.000 0.248 204 G HA3 -0.321 3.639 3.960 0.000 0.000 0.248 204 G C 0.315 175.193 174.900 -0.036 0.000 0.991 204 G CA 0.640 45.729 45.100 -0.019 0.000 0.689 204 G HN 0.511 nan 8.290 nan 0.000 0.522 205 S N -1.322 114.334 115.700 -0.073 0.000 2.666 205 S HA 0.734 5.204 4.470 0.000 0.000 0.279 205 S C 0.677 175.219 174.600 -0.096 0.000 1.149 205 S CA 0.147 58.249 58.200 -0.164 0.000 1.020 205 S CB 0.662 63.664 63.200 -0.329 0.000 1.127 205 S HN 1.209 nan 8.310 nan 0.000 0.537 206 F N 0.041 119.921 119.950 -0.116 0.000 3.090 206 F HA -0.177 4.350 4.527 0.000 0.000 0.282 206 F C 1.187 176.966 175.800 -0.034 0.000 0.923 206 F CA 0.535 58.467 58.000 -0.114 0.000 0.977 206 F CB -2.591 36.204 39.000 -0.343 0.000 0.954 206 F HN 0.789 nan 8.300 nan 0.000 0.695 207 N N 0.376 119.130 118.700 0.091 0.000 2.348 207 N HA -0.194 4.546 4.740 0.000 0.000 0.185 207 N C 1.599 177.180 175.510 0.118 0.000 1.019 207 N CA 1.789 54.891 53.050 0.086 0.000 0.880 207 N CB -0.095 38.416 38.487 0.039 0.000 0.965 207 N HN 0.532 nan 8.380 nan 0.000 0.437 208 N N -0.394 118.394 118.700 0.147 0.000 2.048 208 N HA -0.069 4.671 4.740 0.000 0.000 0.193 208 N C -0.447 175.164 175.510 0.168 0.000 1.061 208 N CA 0.777 53.914 53.050 0.145 0.000 0.849 208 N CB -0.417 38.162 38.487 0.153 0.000 1.044 208 N HN -0.045 nan 8.380 nan 0.000 0.429 209 V N 1.961 122.007 119.914 0.220 0.000 2.814 209 V HA -0.160 3.960 4.120 0.000 0.000 0.298 209 V C 0.660 176.893 176.094 0.231 0.000 1.195 209 V CA 0.629 63.061 62.300 0.220 0.000 1.323 209 V CB -0.558 31.418 31.823 0.255 0.000 0.842 209 V HN 0.216 nan 8.190 nan 0.000 0.494 210 I N 4.089 124.785 120.570 0.209 0.000 2.396 210 I HA 0.578 4.748 4.170 0.000 0.000 0.292 210 I C 0.884 177.165 176.117 0.274 0.000 0.999 210 I CA 0.324 61.744 61.300 0.199 0.000 1.310 210 I CB 1.506 39.581 38.000 0.126 0.000 1.404 210 I HN 0.778 nan 8.210 nan 0.000 0.496 211 G N 0.000 108.952 108.800 0.254 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 45.213 45.100 0.189 0.000 0.502 211 G HN 0.000 nan 8.290 nan 0.000 0.925