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 1szz_1_D DATA FIRST_RESID 1 DATA SEQUENCE SVRKILRMGD PILRKISEPV TEDEIQTKEF KKLIRDMFTT MRHAEGVGLA DATA SEQUENCE APQIGILKQI VVVGSEDNER YPGTPDVPER IILNPVITPL TKDTSGFWEG DATA SEQUENCE CLSVPGMRGY VERPNQIRMQ WMDEKGNQFD ETIDGYKAIV YQHECDHLQG DATA SEQUENCE ILYVDRLKDT KLFGFNETLD S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.598 174.600 -0.003 0.000 1.055 1 S CA 0.000 58.203 58.200 0.004 0.000 1.107 1 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 2 V N 1.935 121.834 119.914 -0.026 0.000 2.427 2 V HA 0.602 4.722 4.120 -0.000 0.000 0.286 2 V C 0.261 176.313 176.094 -0.070 0.000 1.034 2 V CA -0.609 61.654 62.300 -0.062 0.000 0.893 2 V CB 1.354 33.091 31.823 -0.143 0.000 0.982 2 V HN 0.802 nan 8.190 nan 0.000 0.452 3 R N 2.498 122.959 120.500 -0.065 0.000 2.758 3 R HA 0.504 4.844 4.340 -0.000 0.000 0.265 3 R C -0.347 175.914 176.300 -0.065 0.000 1.016 3 R CA -1.026 55.041 56.100 -0.055 0.000 1.040 3 R CB 1.919 32.194 30.300 -0.041 0.000 1.152 3 R HN 0.590 nan 8.270 nan 0.000 0.503 4 K N 1.645 122.015 120.400 -0.050 0.000 2.270 4 K HA 0.236 4.556 4.320 -0.000 0.000 0.276 4 K C -0.440 176.140 176.600 -0.034 0.000 1.023 4 K CA -0.171 56.091 56.287 -0.043 0.000 0.955 4 K CB 0.565 33.048 32.500 -0.029 0.000 0.975 4 K HN 0.418 nan 8.250 nan 0.000 0.471 5 I N 5.700 126.254 120.570 -0.026 0.000 2.359 5 I HA 0.159 4.329 4.170 -0.000 0.000 0.294 5 I C -0.032 176.081 176.117 -0.008 0.000 0.987 5 I CA -0.875 60.413 61.300 -0.020 0.000 1.225 5 I CB 1.249 39.244 38.000 -0.008 0.000 1.366 5 I HN 0.462 nan 8.210 nan 0.000 0.466 6 L N 6.592 127.807 121.223 -0.013 0.000 2.416 6 L HA 0.301 4.641 4.340 -0.000 0.000 0.272 6 L C 0.398 177.276 176.870 0.014 0.000 1.161 6 L CA -0.470 54.368 54.840 -0.002 0.000 0.845 6 L CB -0.100 41.954 42.059 -0.010 0.000 1.119 6 L HN 0.526 nan 8.230 nan 0.000 0.464 7 R N 3.260 123.774 120.500 0.024 0.000 2.536 7 R HA 0.375 4.715 4.340 -0.000 0.000 0.279 7 R C -0.159 176.164 176.300 0.039 0.000 1.001 7 R CA -0.986 55.139 56.100 0.041 0.000 1.027 7 R CB 1.272 31.599 30.300 0.045 0.000 1.096 7 R HN 0.653 nan 8.270 nan 0.000 0.502 8 M N 1.390 121.019 119.600 0.049 0.000 2.284 8 M HA 0.032 4.512 4.480 -0.000 0.000 0.351 8 M C 0.527 176.843 176.300 0.027 0.000 1.443 8 M CA 2.056 57.377 55.300 0.035 0.000 1.031 8 M CB 0.143 32.761 32.600 0.031 0.000 1.893 8 M HN 0.962 nan 8.290 nan 0.000 0.456 9 G N 3.240 112.050 108.800 0.017 0.000 3.033 9 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.196 9 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.196 9 G C -0.237 174.669 174.900 0.011 0.000 1.078 9 G CA -0.046 45.063 45.100 0.014 0.000 0.805 9 G HN 0.728 nan 8.290 nan 0.000 0.472 10 D N 2.953 123.360 120.400 0.012 0.000 2.458 10 D HA 0.244 4.883 4.640 -0.000 0.000 0.243 10 D C -0.283 176.020 176.300 0.005 0.000 1.146 10 D CA -0.703 53.302 54.000 0.008 0.000 0.877 10 D CB 1.855 42.659 40.800 0.008 0.000 1.176 10 D HN 0.219 nan 8.370 nan 0.000 0.461 11 P HA -0.120 nan 4.420 nan 0.000 0.223 11 P C 1.844 179.144 177.300 -0.000 0.000 1.151 11 P CA 0.166 63.266 63.100 -0.000 0.000 0.787 11 P CB 0.438 32.138 31.700 -0.001 0.000 0.788 12 I N 0.189 120.759 120.570 0.000 0.000 2.248 12 I HA -0.210 3.960 4.170 -0.000 0.000 0.248 12 I C 2.386 178.504 176.117 0.002 0.000 1.107 12 I CA 1.328 62.627 61.300 -0.001 0.000 1.373 12 I CB -1.300 36.698 38.000 -0.003 0.000 1.055 12 I HN 0.005 nan 8.210 nan 0.000 0.418 13 L N -0.014 121.212 121.223 0.006 0.000 2.549 13 L HA -0.139 4.201 4.340 -0.000 0.000 0.230 13 L C 2.034 178.916 176.870 0.019 0.000 1.162 13 L CA 0.651 55.502 54.840 0.019 0.000 0.834 13 L CB -0.409 41.666 42.059 0.028 0.000 0.947 13 L HN 0.214 nan 8.230 nan 0.000 0.452 14 R N -0.416 120.086 120.500 0.004 0.000 2.397 14 R HA 0.223 4.563 4.340 -0.000 0.000 0.241 14 R C 0.264 176.559 176.300 -0.007 0.000 0.914 14 R CA 0.079 56.175 56.100 -0.006 0.000 1.071 14 R CB 0.228 30.521 30.300 -0.013 0.000 1.116 14 R HN 0.269 nan 8.270 nan 0.000 0.524 15 K N 0.909 121.308 120.400 -0.003 0.000 2.087 15 K HA 0.396 4.716 4.320 -0.000 0.000 0.255 15 K C 0.149 176.748 176.600 -0.002 0.000 0.988 15 K CA -0.505 55.780 56.287 -0.004 0.000 0.915 15 K CB 1.402 33.900 32.500 -0.002 0.000 1.043 15 K HN -0.138 nan 8.250 nan 0.000 0.457 16 I N 2.209 122.777 120.570 -0.004 0.000 2.396 16 I HA 0.003 4.172 4.170 -0.000 0.000 0.289 16 I C 0.124 176.242 176.117 0.002 0.000 1.056 16 I CA -0.023 61.275 61.300 -0.003 0.000 1.365 16 I CB 1.017 39.014 38.000 -0.005 0.000 1.407 16 I HN 0.511 nan 8.210 nan 0.000 0.509 17 S N 6.118 121.820 115.700 0.004 0.000 2.580 17 S HA 0.164 4.634 4.470 -0.000 0.000 0.274 17 S C -0.025 174.581 174.600 0.009 0.000 1.329 17 S CA -0.782 57.423 58.200 0.008 0.000 1.036 17 S CB 0.692 63.899 63.200 0.010 0.000 0.919 17 S HN 0.648 nan 8.310 nan 0.000 0.515 18 E N 1.423 121.630 120.200 0.012 0.000 2.222 18 E HA 0.518 4.867 4.350 -0.000 0.000 0.267 18 E C -3.033 173.577 176.600 0.017 0.000 0.963 18 E CA -2.619 53.788 56.400 0.012 0.000 0.837 18 E CB 0.106 29.811 29.700 0.008 0.000 1.183 18 E HN 0.156 nan 8.360 nan 0.000 0.403 19 P HA -0.118 nan 4.420 nan 0.000 0.270 19 P C -0.843 176.465 177.300 0.013 0.000 1.216 19 P CA 0.049 63.158 63.100 0.016 0.000 0.788 19 P CB 0.395 32.100 31.700 0.008 0.000 0.883 20 V N 0.965 120.885 119.914 0.011 0.000 2.459 20 V HA 0.348 4.468 4.120 -0.000 0.000 0.295 20 V C 0.599 176.665 176.094 -0.047 0.000 1.029 20 V CA -0.497 61.795 62.300 -0.012 0.000 0.874 20 V CB 1.283 33.107 31.823 0.002 0.000 0.985 20 V HN 0.652 nan 8.190 nan 0.000 0.438 21 T N 0.677 115.189 114.554 -0.069 0.000 2.904 21 T HA 0.431 4.780 4.350 -0.000 0.000 0.290 21 T C 1.203 175.837 174.700 -0.110 0.000 1.018 21 T CA 0.204 62.260 62.100 -0.073 0.000 1.075 21 T CB 1.400 70.231 68.868 -0.061 0.000 0.986 21 T HN 0.908 nan 8.240 nan 0.000 0.523 22 E N 0.929 121.077 120.200 -0.086 0.000 2.455 22 E HA -0.103 4.247 4.350 -0.000 0.000 0.202 22 E C 1.209 177.744 176.600 -0.109 0.000 1.045 22 E CA 1.476 57.821 56.400 -0.093 0.000 0.872 22 E CB -0.840 28.820 29.700 -0.066 0.000 0.792 22 E HN 0.833 nan 8.360 nan 0.000 0.542 23 D N -0.320 120.015 120.400 -0.109 0.000 2.369 23 D HA 0.021 4.661 4.640 -0.000 0.000 0.231 23 D C 1.820 178.032 176.300 -0.147 0.000 0.967 23 D CA 0.719 54.659 54.000 -0.101 0.000 0.905 23 D CB -0.293 40.468 40.800 -0.065 0.000 1.044 23 D HN 0.569 nan 8.370 nan 0.000 0.487 24 E N 0.710 120.803 120.200 -0.177 0.000 2.147 24 E HA -0.197 4.153 4.350 -0.000 0.000 0.199 24 E C 1.988 178.288 176.600 -0.501 0.000 1.005 24 E CA 1.013 57.275 56.400 -0.230 0.000 0.810 24 E CB -0.395 29.188 29.700 -0.195 0.000 0.736 24 E HN 0.415 nan 8.360 nan 0.000 0.460 25 I N -0.969 119.176 120.570 -0.709 0.000 2.953 25 I HA -0.212 3.958 4.170 -0.000 0.000 0.271 25 I C 1.769 177.677 176.117 -0.348 0.000 1.286 25 I CA 1.437 62.111 61.300 -1.043 0.000 1.449 25 I CB -0.250 37.400 38.000 -0.583 0.000 1.086 25 I HN -0.041 nan 8.210 nan 0.000 0.483 26 Q N 0.652 120.350 119.800 -0.169 0.000 2.378 26 Q HA 0.299 4.639 4.340 -0.000 0.000 0.229 26 Q C 1.240 177.267 176.000 0.045 0.000 0.882 26 Q CA 0.618 56.412 55.803 -0.016 0.000 0.936 26 Q CB 0.229 28.950 28.738 -0.028 0.000 1.092 26 Q HN 0.724 nan 8.270 nan 0.000 0.535 27 T N 0.381 114.956 114.554 0.034 0.000 2.933 27 T HA 0.121 4.471 4.350 -0.000 0.000 0.306 27 T C 1.119 175.902 174.700 0.137 0.000 1.045 27 T CA 0.827 62.973 62.100 0.078 0.000 1.143 27 T CB 0.239 69.155 68.868 0.080 0.000 1.003 27 T HN 0.252 nan 8.240 nan 0.000 0.540 28 K N 1.701 122.158 120.400 0.095 0.000 2.211 28 K HA 0.194 4.514 4.320 -0.000 0.000 0.203 28 K C 2.451 179.109 176.600 0.098 0.000 1.050 28 K CA 1.903 58.243 56.287 0.090 0.000 0.945 28 K CB -1.462 31.072 32.500 0.056 0.000 0.732 28 K HN 1.000 nan 8.250 nan 0.000 0.451 29 E N 0.093 120.355 120.200 0.103 0.000 2.110 29 E HA -0.085 4.265 4.350 -0.000 0.000 0.193 29 E C 1.819 178.496 176.600 0.129 0.000 0.988 29 E CA 1.342 57.798 56.400 0.094 0.000 0.804 29 E CB -0.767 28.984 29.700 0.084 0.000 0.745 29 E HN 0.724 nan 8.360 nan 0.000 0.458 30 F N 1.991 121.954 119.950 0.022 0.000 2.051 30 F HA -0.045 4.482 4.527 -0.000 0.000 0.296 30 F C 2.910 178.733 175.800 0.038 0.000 1.122 30 F CA 3.452 61.468 58.000 0.028 0.000 1.201 30 F CB -0.723 38.294 39.000 0.028 0.000 0.978 30 F HN 0.298 nan 8.300 nan 0.000 0.472 31 K N 0.553 120.995 120.400 0.070 0.000 2.173 31 K HA -0.228 4.092 4.320 -0.000 0.000 0.207 31 K C 2.120 178.664 176.600 -0.094 0.000 1.046 31 K CA 2.585 58.844 56.287 -0.046 0.000 0.929 31 K CB -2.001 30.549 32.500 0.083 0.000 0.720 31 K HN 0.597 nan 8.250 nan 0.000 0.453 32 K N 0.308 120.680 120.400 -0.045 0.000 2.103 32 K HA 0.223 4.543 4.320 -0.000 0.000 0.204 32 K C 2.276 178.836 176.600 -0.067 0.000 1.052 32 K CA 1.390 57.657 56.287 -0.034 0.000 0.945 32 K CB -0.766 31.732 32.500 -0.003 0.000 0.722 32 K HN 0.374 nan 8.250 nan 0.000 0.443 33 L N 0.871 122.025 121.223 -0.116 0.000 1.970 33 L HA -0.141 4.199 4.340 -0.000 0.000 0.212 33 L C 2.336 179.117 176.870 -0.149 0.000 1.071 33 L CA 1.662 56.424 54.840 -0.130 0.000 0.751 33 L CB -0.361 41.604 42.059 -0.158 0.000 0.889 33 L HN 0.386 nan 8.230 nan 0.000 0.432 34 I N 0.220 120.633 120.570 -0.263 0.000 2.068 34 I HA -0.400 3.770 4.170 -0.000 0.000 0.238 34 I C 3.026 179.189 176.117 0.078 0.000 1.046 34 I CA 2.284 63.507 61.300 -0.130 0.000 1.306 34 I CB -2.060 35.842 38.000 -0.164 0.000 1.023 34 I HN 0.401 nan 8.210 nan 0.000 0.399 35 R N 0.958 121.484 120.500 0.044 0.000 2.133 35 R HA -0.258 4.081 4.340 -0.000 0.000 0.245 35 R C 1.936 178.290 176.300 0.090 0.000 1.137 35 R CA 2.430 58.576 56.100 0.077 0.000 0.947 35 R CB -1.904 28.405 30.300 0.016 0.000 0.865 35 R HN 0.488 nan 8.270 nan 0.000 0.437 36 D N 0.238 120.655 120.400 0.028 0.000 2.092 36 D HA -0.152 4.488 4.640 -0.000 0.000 0.193 36 D C 2.174 178.484 176.300 0.018 0.000 0.994 36 D CA 1.906 55.915 54.000 0.015 0.000 0.828 36 D CB -0.364 40.426 40.800 -0.015 0.000 0.963 36 D HN 0.542 nan 8.370 nan 0.000 0.450 37 M N -0.541 119.048 119.600 -0.019 0.000 2.110 37 M HA -0.221 4.259 4.480 -0.000 0.000 0.257 37 M C 2.241 178.503 176.300 -0.063 0.000 1.071 37 M CA 1.510 56.761 55.300 -0.082 0.000 1.096 37 M CB -0.570 31.928 32.600 -0.170 0.000 1.300 37 M HN -0.003 nan 8.290 nan 0.000 0.411 38 F N 0.474 120.406 119.950 -0.030 0.000 2.026 38 F HA -0.256 4.271 4.527 -0.000 0.000 0.296 38 F C 2.734 178.538 175.800 0.006 0.000 1.133 38 F CA 2.056 60.050 58.000 -0.010 0.000 1.188 38 F CB -1.059 37.934 39.000 -0.012 0.000 0.968 38 F HN 0.152 nan 8.300 nan 0.000 0.476 39 T N -1.042 113.645 114.554 0.221 0.000 2.760 39 T HA -0.219 4.131 4.350 -0.000 0.000 0.269 39 T C 1.814 176.583 174.700 0.114 0.000 1.047 39 T CA 1.919 64.101 62.100 0.137 0.000 1.139 39 T CB -0.634 68.286 68.868 0.086 0.000 0.855 39 T HN 0.309 nan 8.240 nan 0.000 0.471 40 T N 1.741 116.338 114.554 0.072 0.000 2.770 40 T HA 0.081 4.431 4.350 -0.000 0.000 0.263 40 T C 1.935 176.679 174.700 0.074 0.000 1.039 40 T CA 1.064 63.188 62.100 0.040 0.000 1.142 40 T CB -0.305 68.555 68.868 -0.013 0.000 0.868 40 T HN 0.353 nan 8.240 nan 0.000 0.435 41 M N 1.046 120.671 119.600 0.042 0.000 2.067 41 M HA -0.134 4.346 4.480 -0.000 0.000 0.260 41 M C 2.367 178.720 176.300 0.087 0.000 1.069 41 M CA 1.575 56.895 55.300 0.034 0.000 1.117 41 M CB -0.097 32.480 32.600 -0.039 0.000 1.334 41 M HN -0.052 nan 8.290 nan 0.000 0.407 42 R N -0.393 120.179 120.500 0.120 0.000 2.117 42 R HA -0.223 4.117 4.340 -0.000 0.000 0.243 42 R C 2.356 178.717 176.300 0.103 0.000 1.143 42 R CA 1.803 57.973 56.100 0.117 0.000 0.968 42 R CB -1.696 28.684 30.300 0.134 0.000 0.863 42 R HN 0.670 nan 8.270 nan 0.000 0.444 43 H N 0.606 119.700 119.070 0.040 0.000 2.293 43 H HA -0.004 4.552 4.556 -0.000 0.000 0.300 43 H C 1.347 176.691 175.328 0.027 0.000 1.082 43 H CA 1.884 57.950 56.048 0.030 0.000 1.308 43 H CB 0.081 29.858 29.762 0.025 0.000 1.375 43 H HN 0.162 nan 8.280 nan 0.000 0.495 44 A N 0.482 123.452 122.820 0.250 0.000 2.235 44 A HA -0.004 4.315 4.320 -0.000 0.000 0.208 44 A C 0.533 178.155 177.584 0.063 0.000 1.172 44 A CA 0.705 52.844 52.037 0.170 0.000 0.786 44 A CB -0.319 18.779 19.000 0.163 0.000 0.804 44 A HN 0.679 nan 8.150 nan 0.000 0.479 45 E N -1.516 118.707 120.200 0.039 0.000 2.340 45 E HA -0.159 4.191 4.350 -0.000 0.000 0.240 45 E C 0.527 177.151 176.600 0.041 0.000 1.154 45 E CA 0.162 56.578 56.400 0.027 0.000 0.717 45 E CB -2.033 27.671 29.700 0.007 0.000 1.250 45 E HN 0.706 nan 8.360 nan 0.000 0.386 46 G N -0.600 108.228 108.800 0.046 0.000 2.488 46 G HA2 0.456 4.416 3.960 -0.000 0.000 0.318 46 G HA3 0.456 4.416 3.960 -0.000 0.000 0.318 46 G C 0.816 175.738 174.900 0.036 0.000 1.188 46 G CA -0.463 44.659 45.100 0.037 0.000 0.944 46 G HN 0.056 nan 8.290 nan 0.000 0.495 47 V N -0.012 119.918 119.914 0.026 0.000 3.644 47 V HA 0.423 4.543 4.120 -0.000 0.000 0.267 47 V C 1.275 177.372 176.094 0.005 0.000 1.277 47 V CA 1.055 63.373 62.300 0.031 0.000 1.096 47 V CB -0.114 31.730 31.823 0.036 0.000 0.828 47 V HN 1.010 nan 8.190 nan 0.000 0.446 48 G N -0.402 108.392 108.800 -0.010 0.000 2.623 48 G HA2 0.637 4.597 3.960 -0.000 0.000 0.290 48 G HA3 0.637 4.597 3.960 -0.000 0.000 0.290 48 G C -2.416 172.457 174.900 -0.045 0.000 1.437 48 G CA -0.439 44.642 45.100 -0.032 0.000 0.798 48 G HN -0.030 nan 8.290 nan 0.000 0.488 49 L N -0.344 120.823 121.223 -0.094 0.000 2.556 49 L HA 0.844 5.184 4.340 -0.000 0.000 0.257 49 L C -0.679 176.111 176.870 -0.133 0.000 0.955 49 L CA -0.435 54.334 54.840 -0.118 0.000 0.850 49 L CB 2.008 43.976 42.059 -0.151 0.000 1.398 49 L HN 1.384 nan 8.230 nan 0.000 0.412 50 A N 2.647 125.372 122.820 -0.159 0.000 2.331 50 A HA 0.770 5.090 4.320 -0.000 0.000 0.320 50 A C 0.927 178.436 177.584 -0.125 0.000 1.138 50 A CA -0.001 51.957 52.037 -0.132 0.000 0.790 50 A CB 1.394 20.320 19.000 -0.123 0.000 1.206 50 A HN 1.419 nan 8.150 nan 0.000 0.470 51 A N 4.137 126.908 122.820 -0.081 0.000 1.909 51 A HA -0.158 4.162 4.320 -0.000 0.000 0.221 51 A C 0.138 177.686 177.584 -0.061 0.000 1.223 51 A CA 2.549 54.550 52.037 -0.059 0.000 0.658 51 A CB -1.670 17.317 19.000 -0.021 0.000 0.831 51 A HN 0.654 nan 8.150 nan 0.000 0.462 52 P HA -0.205 nan 4.420 nan 0.000 0.216 52 P C 1.330 178.582 177.300 -0.080 0.000 1.150 52 P CA 1.715 64.784 63.100 -0.053 0.000 0.837 52 P CB -0.271 31.408 31.700 -0.034 0.000 0.786 53 Q N -0.252 119.463 119.800 -0.141 0.000 2.308 53 Q HA -0.136 4.204 4.340 -0.000 0.000 0.209 53 Q C 1.962 177.910 176.000 -0.086 0.000 0.985 53 Q CA 1.239 56.953 55.803 -0.149 0.000 0.881 53 Q CB -0.526 28.075 28.738 -0.228 0.000 0.917 53 Q HN 0.448 nan 8.270 nan 0.000 0.443 54 I N -6.533 113.994 120.570 -0.072 0.000 4.082 54 I HA 0.451 4.621 4.170 -0.000 0.000 0.337 54 I C 0.945 177.040 176.117 -0.037 0.000 1.352 54 I CA 0.392 61.661 61.300 -0.051 0.000 1.097 54 I CB 0.931 38.899 38.000 -0.053 0.000 1.048 54 I HN 0.081 nan 8.210 nan 0.000 0.393 55 G N 2.211 110.991 108.800 -0.034 0.000 2.175 55 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.182 55 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.182 55 G C -0.379 174.512 174.900 -0.014 0.000 1.003 55 G CA -0.370 44.717 45.100 -0.021 0.000 0.666 55 G HN 0.222 nan 8.290 nan 0.000 0.506 56 I N 1.323 121.883 120.570 -0.016 0.000 2.355 56 I HA 0.490 4.660 4.170 -0.000 0.000 0.288 56 I C 0.226 176.342 176.117 -0.000 0.000 0.999 56 I CA -0.961 60.337 61.300 -0.003 0.000 1.163 56 I CB 1.585 39.587 38.000 0.002 0.000 1.316 56 I HN -0.045 nan 8.210 nan 0.000 0.454 57 L N 7.789 129.016 121.223 0.005 0.000 2.391 57 L HA 0.300 4.639 4.340 -0.000 0.000 0.249 57 L C 0.118 176.998 176.870 0.016 0.000 1.308 57 L CA 0.261 55.106 54.840 0.007 0.000 1.209 57 L CB -1.137 40.925 42.059 0.006 0.000 1.401 57 L HN 0.320 nan 8.230 nan 0.000 0.416 58 K N 1.190 121.604 120.400 0.022 0.000 2.468 58 K HA 0.322 4.641 4.320 -0.000 0.000 0.252 58 K C -0.419 176.203 176.600 0.037 0.000 0.932 58 K CA -0.586 55.724 56.287 0.038 0.000 0.794 58 K CB 2.196 34.735 32.500 0.065 0.000 1.241 58 K HN 0.255 nan 8.250 nan 0.000 0.428 59 Q N 2.738 122.562 119.800 0.039 0.000 2.736 59 Q HA 0.164 4.504 4.340 -0.000 0.000 0.234 59 Q C -0.230 175.802 176.000 0.053 0.000 1.354 59 Q CA 0.509 56.333 55.803 0.036 0.000 0.891 59 Q CB -0.523 28.235 28.738 0.034 0.000 1.665 59 Q HN 0.313 nan 8.270 nan 0.000 0.563 60 I N 1.550 122.144 120.570 0.039 0.000 2.468 60 I HA 0.352 4.522 4.170 -0.000 0.000 0.285 60 I C -0.574 175.530 176.117 -0.022 0.000 1.039 60 I CA -0.929 60.396 61.300 0.042 0.000 1.074 60 I CB 1.873 39.912 38.000 0.065 0.000 1.228 60 I HN 0.053 nan 8.210 nan 0.000 0.436 61 V N 6.649 126.538 119.914 -0.043 0.000 2.769 61 V HA 0.579 4.699 4.120 -0.000 0.000 0.312 61 V C -0.369 175.635 176.094 -0.150 0.000 1.061 61 V CA -0.794 61.445 62.300 -0.103 0.000 0.931 61 V CB 2.631 34.377 31.823 -0.128 0.000 1.010 61 V HN 0.380 nan 8.190 nan 0.000 0.433 62 V N 3.882 123.662 119.914 -0.223 0.000 2.525 62 V HA 0.691 4.811 4.120 -0.000 0.000 0.299 62 V C -0.384 175.541 176.094 -0.282 0.000 1.034 62 V CA -0.432 61.639 62.300 -0.382 0.000 0.863 62 V CB 1.924 33.307 31.823 -0.733 0.000 0.999 62 V HN 0.830 nan 8.190 nan 0.000 0.423 63 V N 1.147 120.966 119.914 -0.159 0.000 3.158 63 V HA 1.134 5.254 4.120 -0.000 0.000 0.311 63 V C 0.033 176.181 176.094 0.090 0.000 1.181 63 V CA -0.501 61.786 62.300 -0.022 0.000 1.054 63 V CB 1.917 33.779 31.823 0.065 0.000 1.085 63 V HN 1.740 nan 8.190 nan 0.000 0.446 64 G N 0.083 108.947 108.800 0.106 0.000 2.486 64 G HA2 0.522 4.482 3.960 -0.000 0.000 0.220 64 G HA3 0.522 4.482 3.960 -0.000 0.000 0.220 64 G C -0.319 174.652 174.900 0.119 0.000 1.313 64 G CA -0.136 45.050 45.100 0.144 0.000 1.187 64 G HN 1.803 nan 8.290 nan 0.000 0.599 65 S N 0.468 116.228 115.700 0.099 0.000 2.455 65 S HA 0.791 5.261 4.470 -0.000 0.000 0.278 65 S C 0.658 175.301 174.600 0.072 0.000 1.216 65 S CA 0.953 59.205 58.200 0.087 0.000 1.055 65 S CB 0.307 63.564 63.200 0.096 0.000 0.939 65 S HN 1.917 nan 8.310 nan 0.000 0.494 66 E N 1.349 121.590 120.200 0.068 0.000 2.374 66 E HA 0.485 4.835 4.350 -0.000 0.000 0.260 66 E C 0.387 177.007 176.600 0.035 0.000 1.101 66 E CA -0.119 56.313 56.400 0.053 0.000 0.907 66 E CB -0.457 29.276 29.700 0.055 0.000 1.014 66 E HN 0.988 nan 8.360 nan 0.000 0.427 67 D N -0.039 120.375 120.400 0.024 0.000 2.817 67 D HA 0.396 5.036 4.640 -0.000 0.000 0.226 67 D C 0.315 176.621 176.300 0.010 0.000 1.080 67 D CA 0.914 54.922 54.000 0.013 0.000 1.114 67 D CB -1.495 39.310 40.800 0.009 0.000 1.159 67 D HN 0.916 nan 8.370 nan 0.000 0.449 68 N N -0.818 117.890 118.700 0.014 0.000 3.167 68 N HA 0.895 5.635 4.740 -0.000 0.000 0.323 68 N C 0.306 175.822 175.510 0.010 0.000 1.478 68 N CA 0.234 53.290 53.050 0.010 0.000 0.753 68 N CB 1.523 40.017 38.487 0.012 0.000 1.721 68 N HN 0.588 nan 8.380 nan 0.000 0.618 69 E N -2.618 117.586 120.200 0.006 0.000 6.015 69 E HA -0.023 4.327 4.350 -0.000 0.000 0.551 69 E C -1.281 175.319 176.600 -0.000 0.000 1.276 69 E CA 0.200 56.605 56.400 0.008 0.000 3.040 69 E CB -0.302 29.406 29.700 0.014 0.000 0.803 69 E HN 0.737 nan 8.360 nan 0.000 0.268 70 R N 0.322 120.822 120.500 -0.001 0.000 2.772 70 R HA 0.574 4.914 4.340 -0.000 0.000 0.358 70 R C -1.223 175.071 176.300 -0.010 0.000 1.143 70 R CA 1.113 57.209 56.100 -0.006 0.000 1.153 70 R CB 0.284 30.580 30.300 -0.006 0.000 1.329 70 R HN 1.152 nan 8.270 nan 0.000 0.615 71 Y N -1.020 119.274 120.300 -0.010 0.000 2.931 71 Y HA 0.001 4.551 4.550 -0.000 0.000 0.098 71 Y C -1.857 174.035 175.900 -0.014 0.000 2.523 71 Y CA -1.449 56.642 58.100 -0.015 0.000 1.232 71 Y CB -2.389 36.059 38.460 -0.020 0.000 1.941 71 Y HN 0.170 nan 8.280 nan 0.000 0.259 72 P HA -0.098 nan 4.420 nan 0.000 0.207 72 P C 1.980 179.260 177.300 -0.034 0.000 1.115 72 P CA 3.422 66.511 63.100 -0.018 0.000 0.956 72 P CB -0.443 31.245 31.700 -0.020 0.000 0.774 73 G N -1.172 107.602 108.800 -0.044 0.000 2.353 73 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.258 73 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.258 73 G C 0.513 175.357 174.900 -0.092 0.000 1.013 73 G CA 1.234 46.301 45.100 -0.055 0.000 0.622 73 G HN 0.905 nan 8.290 nan 0.000 0.535 74 T N -0.826 113.644 114.554 -0.140 0.000 2.934 74 T HA 0.700 5.050 4.350 -0.000 0.000 0.283 74 T C -0.097 174.438 174.700 -0.274 0.000 1.005 74 T CA -0.589 61.326 62.100 -0.308 0.000 1.041 74 T CB 2.431 70.970 68.868 -0.548 0.000 1.042 74 T HN 0.166 nan 8.240 nan 0.000 0.505 75 P HA -0.135 nan 4.420 nan 0.000 0.203 75 P C 0.250 177.495 177.300 -0.092 0.000 1.002 75 P CA 2.159 65.162 63.100 -0.160 0.000 0.964 75 P CB 0.091 31.716 31.700 -0.125 0.000 0.727 76 D N -3.056 117.317 120.400 -0.044 0.000 2.677 76 D HA 0.106 4.746 4.640 -0.000 0.000 0.067 76 D C -0.843 175.511 176.300 0.091 0.000 1.494 76 D CA 0.012 54.024 54.000 0.020 0.000 1.022 76 D CB 0.906 41.718 40.800 0.019 0.000 2.897 76 D HN 0.109 nan 8.370 nan 0.000 0.229 77 V N 1.364 121.323 119.914 0.075 0.000 2.838 77 V HA 0.055 4.175 4.120 -0.000 0.000 0.415 77 V C -2.789 173.352 176.094 0.078 0.000 0.682 77 V CA -0.705 61.638 62.300 0.071 0.000 1.944 77 V CB 0.258 32.128 31.823 0.079 0.000 2.451 77 V HN 0.523 nan 8.190 nan 0.000 0.482 78 P HA 0.207 nan 4.420 nan 0.000 0.268 78 P C 0.047 177.415 177.300 0.113 0.000 1.205 78 P CA 0.159 63.308 63.100 0.082 0.000 0.771 78 P CB 0.781 32.524 31.700 0.073 0.000 0.858 79 E N 1.943 122.217 120.200 0.122 0.000 2.452 79 E HA 0.101 4.450 4.350 -0.000 0.000 0.261 79 E C 0.443 177.153 176.600 0.183 0.000 0.987 79 E CA 0.648 57.159 56.400 0.186 0.000 0.926 79 E CB 0.349 30.120 29.700 0.118 0.000 0.934 79 E HN 0.369 nan 8.360 nan 0.000 0.452 80 R N 2.324 122.973 120.500 0.248 0.000 2.739 80 R HA 0.285 4.624 4.340 -0.000 0.000 0.266 80 R C -2.057 174.354 176.300 0.185 0.000 1.044 80 R CA -0.628 55.585 56.100 0.189 0.000 0.885 80 R CB 0.682 31.043 30.300 0.101 0.000 1.260 80 R HN 0.349 nan 8.270 nan 0.000 0.477 81 I N 4.075 124.762 120.570 0.195 0.000 2.377 81 I HA 0.411 4.581 4.170 -0.000 0.000 0.293 81 I C -0.460 175.756 176.117 0.166 0.000 0.987 81 I CA -0.522 60.881 61.300 0.172 0.000 1.185 81 I CB 1.724 39.867 38.000 0.237 0.000 1.341 81 I HN 0.373 nan 8.210 nan 0.000 0.455 82 I N 7.490 128.095 120.570 0.058 0.000 2.389 82 I HA 0.450 4.620 4.170 -0.000 0.000 0.288 82 I C -0.509 175.680 176.117 0.119 0.000 0.999 82 I CA -0.510 60.816 61.300 0.043 0.000 1.129 82 I CB 1.127 38.945 38.000 -0.303 0.000 1.288 82 I HN 0.323 nan 8.210 nan 0.000 0.444 83 L N 5.692 127.055 121.223 0.234 0.000 2.386 83 L HA 0.457 4.796 4.340 -0.000 0.000 0.271 83 L C 0.326 177.292 176.870 0.161 0.000 0.993 83 L CA -0.727 54.219 54.840 0.176 0.000 0.819 83 L CB 1.626 43.795 42.059 0.183 0.000 1.294 83 L HN 0.639 nan 8.230 nan 0.000 0.414 84 N N 1.338 120.099 118.700 0.102 0.000 2.705 84 N HA -0.140 4.600 4.740 -0.000 0.000 0.255 84 N C -2.457 173.117 175.510 0.105 0.000 1.008 84 N CA -0.347 52.752 53.050 0.081 0.000 0.742 84 N CB -1.019 37.509 38.487 0.067 0.000 0.906 84 N HN 0.410 nan 8.380 nan 0.000 0.541 85 P HA 0.210 nan 4.420 nan 0.000 0.275 85 P C -0.435 176.900 177.300 0.059 0.000 1.228 85 P CA -0.003 63.150 63.100 0.088 0.000 0.786 85 P CB 1.525 33.206 31.700 -0.031 0.000 0.927 86 V N 4.162 124.124 119.914 0.080 0.000 2.612 86 V HA 0.378 4.497 4.120 -0.000 0.000 0.301 86 V C 0.295 176.423 176.094 0.056 0.000 1.059 86 V CA -0.470 61.863 62.300 0.055 0.000 0.886 86 V CB 1.703 33.562 31.823 0.061 0.000 1.007 86 V HN 0.444 nan 8.190 nan 0.000 0.426 87 I N 2.970 123.556 120.570 0.027 0.000 2.648 87 I HA 0.727 4.897 4.170 -0.000 0.000 0.304 87 I C -0.112 176.018 176.117 0.022 0.000 1.009 87 I CA -0.325 60.989 61.300 0.025 0.000 1.114 87 I CB 2.533 40.533 38.000 0.000 0.000 1.293 87 I HN 0.546 nan 8.210 nan 0.000 0.449 88 T N 4.458 119.028 114.554 0.027 0.000 3.011 88 T HA 0.338 4.688 4.350 -0.000 0.000 0.303 88 T C -2.643 172.066 174.700 0.016 0.000 0.997 88 T CA -1.074 61.038 62.100 0.020 0.000 1.007 88 T CB 2.017 70.902 68.868 0.028 0.000 1.017 88 T HN 0.203 nan 8.240 nan 0.000 0.443 89 P HA 0.320 nan 4.420 nan 0.000 0.271 89 P C 0.166 177.471 177.300 0.008 0.000 1.218 89 P CA -0.272 62.830 63.100 0.002 0.000 0.780 89 P CB 0.755 32.452 31.700 -0.006 0.000 0.901 90 L N -0.064 121.164 121.223 0.009 0.000 2.642 90 L HA 0.233 4.573 4.340 -0.000 0.000 0.233 90 L C 1.052 177.927 176.870 0.009 0.000 1.077 90 L CA 0.595 55.443 54.840 0.013 0.000 0.879 90 L CB 0.388 42.459 42.059 0.019 0.000 1.151 90 L HN 0.398 nan 8.230 nan 0.000 0.495 91 T N -1.740 112.816 114.554 0.004 0.000 2.864 91 T HA 0.267 4.617 4.350 -0.000 0.000 0.299 91 T C 0.020 174.720 174.700 -0.001 0.000 1.166 91 T CA -0.538 61.564 62.100 0.003 0.000 1.007 91 T CB 1.820 70.691 68.868 0.005 0.000 1.219 91 T HN -0.240 nan 8.240 nan 0.000 0.506 92 K N 1.324 121.724 120.400 -0.000 0.000 2.404 92 K HA 0.176 4.495 4.320 -0.000 0.000 0.194 92 K C -0.185 176.414 176.600 -0.003 0.000 1.023 92 K CA 0.038 56.324 56.287 -0.003 0.000 1.094 92 K CB 0.140 32.639 32.500 -0.002 0.000 0.841 92 K HN 0.573 nan 8.250 nan 0.000 0.523 93 D N 1.831 122.231 120.400 -0.000 0.000 2.372 93 D HA 0.023 4.663 4.640 -0.000 0.000 0.243 93 D C 0.474 176.772 176.300 -0.002 0.000 1.121 93 D CA 0.566 54.567 54.000 0.003 0.000 0.898 93 D CB 1.347 42.152 40.800 0.007 0.000 1.202 93 D HN 0.117 nan 8.370 nan 0.000 0.428 94 T N -1.983 112.571 114.554 0.001 0.000 2.908 94 T HA 0.626 4.976 4.350 -0.000 0.000 0.290 94 T C -0.394 174.310 174.700 0.006 0.000 1.034 94 T CA -0.857 61.238 62.100 -0.008 0.000 1.010 94 T CB 1.453 70.311 68.868 -0.017 0.000 1.068 94 T HN 0.061 nan 8.240 nan 0.000 0.481 95 S N 0.885 116.584 115.700 -0.002 0.000 2.659 95 S HA 0.685 5.155 4.470 -0.000 0.000 0.312 95 S C 0.525 175.127 174.600 0.004 0.000 1.114 95 S CA -0.881 57.339 58.200 0.034 0.000 1.063 95 S CB 1.238 64.473 63.200 0.059 0.000 0.996 95 S HN 1.163 nan 8.310 nan 0.000 0.478 96 G N 1.381 110.187 108.800 0.010 0.000 2.569 96 G HA2 0.631 4.591 3.960 -0.000 0.000 0.249 96 G HA3 0.631 4.591 3.960 -0.000 0.000 0.249 96 G C -1.008 173.865 174.900 -0.046 0.000 1.216 96 G CA -0.038 44.940 45.100 -0.203 0.000 0.845 96 G HN 0.540 nan 8.290 nan 0.000 0.568 97 F N -0.953 118.695 119.950 -0.503 0.000 2.725 97 F HA 0.344 4.871 4.527 -0.000 0.000 0.311 97 F C -1.713 173.939 175.800 -0.245 0.000 1.121 97 F CA -1.118 56.785 58.000 -0.162 0.000 0.978 97 F CB 1.345 40.289 39.000 -0.094 0.000 1.274 97 F HN 0.514 nan 8.300 nan 0.000 0.440 98 W N 4.815 126.188 121.300 0.122 0.000 2.367 98 W HA 0.455 5.115 4.660 -0.000 0.000 0.329 98 W C -0.265 176.363 176.519 0.182 0.000 1.066 98 W CA -0.181 57.253 57.345 0.150 0.000 1.435 98 W CB 0.737 30.238 29.460 0.069 0.000 1.296 98 W HN 0.305 nan 8.180 nan 0.000 0.401 99 E N 1.452 121.701 120.200 0.082 0.000 2.283 99 E HA 0.696 5.046 4.350 -0.000 0.000 0.267 99 E C 0.243 176.588 176.600 -0.425 0.000 1.045 99 E CA -0.689 55.583 56.400 -0.214 0.000 0.884 99 E CB 1.467 30.899 29.700 -0.446 0.000 1.106 99 E HN 0.483 nan 8.360 nan 0.000 0.408 100 G N 0.422 108.996 108.800 -0.377 0.000 2.719 100 G HA2 0.395 4.355 3.960 -0.000 0.000 0.298 100 G HA3 0.395 4.355 3.960 -0.000 0.000 0.298 100 G C -1.412 173.435 174.900 -0.088 0.000 1.433 100 G CA -0.389 44.590 45.100 -0.201 0.000 1.034 100 G HN 0.594 nan 8.290 nan 0.000 0.517 101 C N 3.559 122.993 119.300 0.224 0.000 2.376 101 C HA 0.527 4.987 4.460 -0.000 0.000 0.335 101 C C 1.908 177.060 174.990 0.269 0.000 1.229 101 C CA -0.711 58.544 59.018 0.396 0.000 1.867 101 C CB 0.125 28.272 27.740 0.678 0.000 2.319 101 C HN 0.768 nan 8.230 nan 0.000 0.515 102 L N 3.327 124.673 121.223 0.205 0.000 2.191 102 L HA -0.060 4.280 4.340 -0.000 0.000 0.212 102 L C 2.444 179.388 176.870 0.123 0.000 1.103 102 L CA 1.323 56.240 54.840 0.128 0.000 0.769 102 L CB -0.231 41.874 42.059 0.077 0.000 0.908 102 L HN 0.794 nan 8.230 nan 0.000 0.438 103 S N -1.218 114.569 115.700 0.144 0.000 2.522 103 S HA 0.031 4.501 4.470 -0.000 0.000 0.227 103 S C 0.794 175.476 174.600 0.137 0.000 0.986 103 S CA 0.283 58.551 58.200 0.113 0.000 0.929 103 S CB 0.268 63.527 63.200 0.099 0.000 0.769 103 S HN 0.106 nan 8.310 nan 0.000 0.529 104 V N 4.167 124.200 119.914 0.197 0.000 2.320 104 V HA 0.253 4.373 4.120 -0.000 0.000 0.257 104 V C -2.496 173.719 176.094 0.201 0.000 0.996 104 V CA -2.007 60.413 62.300 0.200 0.000 0.928 104 V CB 0.550 32.532 31.823 0.264 0.000 1.169 104 V HN 0.158 nan 8.190 nan 0.000 0.475 105 P HA 0.121 nan 4.420 nan 0.000 0.265 105 P C 0.989 178.374 177.300 0.142 0.000 1.193 105 P CA 1.312 64.493 63.100 0.136 0.000 0.765 105 P CB 1.117 32.886 31.700 0.115 0.000 0.823 106 G N 2.098 110.979 108.800 0.135 0.000 2.153 106 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.252 106 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.252 106 G C -0.023 174.953 174.900 0.125 0.000 0.994 106 G CA 0.299 45.491 45.100 0.153 0.000 0.698 106 G HN 0.549 nan 8.290 nan 0.000 0.521 107 M N -1.040 118.611 119.600 0.085 0.000 2.446 107 M HA 0.605 5.085 4.480 -0.000 0.000 0.294 107 M C 0.051 176.471 176.300 0.200 0.000 1.158 107 M CA -0.730 54.574 55.300 0.007 0.000 0.899 107 M CB 2.387 34.883 32.600 -0.173 0.000 1.687 107 M HN 0.115 nan 8.290 nan 0.000 0.455 108 R N 0.202 120.839 120.500 0.229 0.000 2.888 108 R HA 0.921 5.261 4.340 -0.000 0.000 0.266 108 R C -0.577 176.132 176.300 0.681 0.000 1.020 108 R CA -1.115 55.215 56.100 0.382 0.000 0.963 108 R CB 2.542 33.051 30.300 0.350 0.000 1.197 108 R HN 0.913 nan 8.270 nan 0.000 0.481 109 G N 0.518 109.680 108.800 0.603 0.000 2.733 109 G HA2 0.288 4.248 3.960 -0.000 0.000 0.297 109 G HA3 0.288 4.248 3.960 -0.000 0.000 0.297 109 G C -2.110 172.747 174.900 -0.072 0.000 1.422 109 G CA -0.484 44.916 45.100 0.500 0.000 0.942 109 G HN 0.433 nan 8.290 nan 0.000 0.510 110 Y N 1.979 121.856 120.300 -0.705 0.000 2.436 110 Y HA 0.500 5.050 4.550 -0.000 0.000 0.336 110 Y C -0.234 175.434 175.900 -0.386 0.000 1.049 110 Y CA -0.095 57.431 58.100 -0.956 0.000 1.294 110 Y CB 1.025 38.806 38.460 -1.131 0.000 1.179 110 Y HN 0.311 nan 8.280 nan 0.000 0.520 111 V N 6.505 125.980 119.914 -0.732 0.000 2.577 111 V HA 0.303 4.423 4.120 -0.000 0.000 0.303 111 V C -0.886 174.902 176.094 -0.510 0.000 1.042 111 V CA -1.193 60.830 62.300 -0.460 0.000 0.872 111 V CB 1.772 33.476 31.823 -0.199 0.000 0.998 111 V HN 0.672 nan 8.190 nan 0.000 0.423 112 E N 4.485 124.459 120.200 -0.377 0.000 2.134 112 E HA 0.660 5.010 4.350 -0.000 0.000 0.278 112 E C -0.735 175.776 176.600 -0.148 0.000 0.959 112 E CA -0.637 55.608 56.400 -0.258 0.000 0.783 112 E CB 2.056 31.653 29.700 -0.172 0.000 1.095 112 E HN 0.534 nan 8.360 nan 0.000 0.399 113 R N 2.896 123.324 120.500 -0.119 0.000 2.854 113 R HA 0.430 4.770 4.340 -0.000 0.000 0.271 113 R C -2.586 173.676 176.300 -0.065 0.000 0.994 113 R CA -2.231 53.816 56.100 -0.089 0.000 0.945 113 R CB 1.258 31.498 30.300 -0.099 0.000 1.194 113 R HN 0.306 nan 8.270 nan 0.000 0.476 114 P HA -0.014 nan 4.420 nan 0.000 0.269 114 P C -0.435 176.842 177.300 -0.038 0.000 1.217 114 P CA 0.112 63.191 63.100 -0.035 0.000 0.783 114 P CB 0.504 32.187 31.700 -0.029 0.000 0.898 115 N N -0.908 117.777 118.700 -0.024 0.000 2.200 115 N HA 0.080 4.820 4.740 -0.000 0.000 0.224 115 N C -0.286 175.213 175.510 -0.019 0.000 1.179 115 N CA -0.070 52.965 53.050 -0.024 0.000 0.877 115 N CB 0.300 38.783 38.487 -0.006 0.000 1.072 115 N HN 0.297 nan 8.380 nan 0.000 0.519 116 Q N 0.903 120.696 119.800 -0.012 0.000 2.295 116 Q HA 0.454 4.794 4.340 -0.000 0.000 0.259 116 Q C -1.508 174.494 176.000 0.004 0.000 0.966 116 Q CA -0.615 55.188 55.803 -0.001 0.000 0.763 116 Q CB 1.899 30.642 28.738 0.007 0.000 1.283 116 Q HN 0.479 nan 8.270 nan 0.000 0.445 117 I N -0.891 119.685 120.570 0.010 0.000 2.865 117 I HA 0.673 4.843 4.170 -0.000 0.000 0.302 117 I C -1.072 175.074 176.117 0.050 0.000 1.140 117 I CA -1.261 60.053 61.300 0.022 0.000 1.021 117 I CB 2.398 40.406 38.000 0.013 0.000 1.233 117 I HN 0.400 nan 8.210 nan 0.000 0.427 118 R N 5.608 126.144 120.500 0.060 0.000 2.239 118 R HA 0.604 4.944 4.340 -0.000 0.000 0.332 118 R C -1.242 175.127 176.300 0.115 0.000 0.988 118 R CA -0.551 55.605 56.100 0.093 0.000 0.859 118 R CB 1.214 31.561 30.300 0.079 0.000 1.148 118 R HN 0.922 nan 8.270 nan 0.000 0.482 119 M N 3.508 123.209 119.600 0.168 0.000 2.472 119 M HA 0.319 4.799 4.480 -0.000 0.000 0.331 119 M C -1.272 175.295 176.300 0.444 0.000 1.170 119 M CA -0.354 55.062 55.300 0.194 0.000 1.009 119 M CB 1.833 34.443 32.600 0.016 0.000 1.672 119 M HN 0.610 nan 8.290 nan 0.000 0.453 120 Q N 4.468 124.522 119.800 0.424 0.000 2.292 120 Q HA 0.494 4.834 4.340 -0.000 0.000 0.270 120 Q C -1.671 174.650 176.000 0.535 0.000 1.024 120 Q CA -0.560 55.508 55.803 0.440 0.000 0.768 120 Q CB 1.775 30.627 28.738 0.191 0.000 1.250 120 Q HN 0.861 nan 8.270 nan 0.000 0.447 121 W N 1.883 123.240 121.300 0.095 0.000 3.898 121 W HA 0.816 5.476 4.660 -0.000 0.000 0.387 121 W C -1.350 175.274 176.519 0.175 0.000 1.146 121 W CA -1.128 56.269 57.345 0.086 0.000 1.065 121 W CB 1.358 30.821 29.460 0.005 0.000 1.660 121 W HN 0.465 nan 8.180 nan 0.000 0.627 122 M N 2.727 122.500 119.600 0.288 0.000 2.449 122 M HA 0.148 4.628 4.480 -0.000 0.000 0.291 122 M C -1.974 174.503 176.300 0.296 0.000 1.148 122 M CA -0.535 54.853 55.300 0.147 0.000 0.925 122 M CB 1.739 34.384 32.600 0.076 0.000 1.767 122 M HN 0.644 nan 8.290 nan 0.000 0.503 123 D N 2.310 122.885 120.400 0.291 0.000 2.440 123 D HA 0.286 4.926 4.640 -0.000 0.000 0.258 123 D C 0.350 176.783 176.300 0.223 0.000 1.092 123 D CA -0.272 53.917 54.000 0.315 0.000 1.016 123 D CB 0.564 41.597 40.800 0.388 0.000 1.141 123 D HN 0.677 nan 8.370 nan 0.000 0.552 124 E N -0.141 120.209 120.200 0.251 0.000 2.284 124 E HA -0.207 4.143 4.350 -0.000 0.000 0.200 124 E C 1.106 177.801 176.600 0.159 0.000 1.008 124 E CA 1.408 57.964 56.400 0.261 0.000 0.829 124 E CB -0.253 29.614 29.700 0.278 0.000 0.744 124 E HN 0.275 nan 8.360 nan 0.000 0.491 125 K N -1.111 119.363 120.400 0.123 0.000 2.361 125 K HA 0.232 4.551 4.320 -0.000 0.000 0.196 125 K C 1.247 177.856 176.600 0.014 0.000 1.039 125 K CA 0.727 57.052 56.287 0.063 0.000 1.001 125 K CB 0.463 32.997 32.500 0.058 0.000 0.795 125 K HN 0.265 nan 8.250 nan 0.000 0.495 126 G N 0.261 109.068 108.800 0.011 0.000 2.179 126 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.220 126 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.220 126 G C -0.354 174.483 174.900 -0.105 0.000 0.990 126 G CA -0.439 44.637 45.100 -0.040 0.000 0.646 126 G HN 0.222 nan 8.290 nan 0.000 0.517 127 N N 1.465 120.076 118.700 -0.148 0.000 2.497 127 N HA 0.520 5.260 4.740 -0.000 0.000 0.268 127 N C 0.401 175.588 175.510 -0.538 0.000 1.171 127 N CA 0.981 53.811 53.050 -0.367 0.000 0.948 127 N CB 0.975 39.180 38.487 -0.469 0.000 1.069 127 N HN 0.922 nan 8.380 nan 0.000 0.460 128 Q N 2.544 122.009 119.800 -0.558 0.000 2.290 128 Q HA 0.530 4.870 4.340 -0.000 0.000 0.259 128 Q C -0.801 174.764 176.000 -0.725 0.000 0.941 128 Q CA -0.580 54.927 55.803 -0.493 0.000 0.912 128 Q CB 0.466 29.050 28.738 -0.256 0.000 1.244 128 Q HN 0.536 nan 8.270 nan 0.000 0.441 129 F N 0.687 120.232 119.950 -0.675 0.000 2.518 129 F HA 0.740 5.266 4.527 -0.000 0.000 0.338 129 F C 0.665 176.148 175.800 -0.529 0.000 1.065 129 F CA -0.874 56.655 58.000 -0.786 0.000 1.012 129 F CB 2.154 40.197 39.000 -1.594 0.000 1.297 129 F HN 0.598 nan 8.300 nan 0.000 0.489 130 D N 0.724 121.077 120.400 -0.077 0.000 2.914 130 D HA 0.116 4.756 4.640 -0.000 0.000 0.236 130 D C -1.247 175.151 176.300 0.164 0.000 1.405 130 D CA -0.064 53.988 54.000 0.087 0.000 0.900 130 D CB 0.192 41.013 40.800 0.035 0.000 1.518 130 D HN 0.711 nan 8.370 nan 0.000 0.548 131 E N -0.067 120.323 120.200 0.316 0.000 2.339 131 E HA 0.484 4.834 4.350 -0.000 0.000 0.262 131 E C -0.353 176.392 176.600 0.241 0.000 0.934 131 E CA -1.064 55.497 56.400 0.269 0.000 0.802 131 E CB 2.077 31.971 29.700 0.323 0.000 1.275 131 E HN 0.144 nan 8.360 nan 0.000 0.427 132 T N 1.108 115.759 114.554 0.162 0.000 2.749 132 T HA 0.416 4.766 4.350 -0.000 0.000 0.287 132 T C -0.426 174.332 174.700 0.097 0.000 0.970 132 T CA -0.734 61.435 62.100 0.116 0.000 0.980 132 T CB 0.041 68.957 68.868 0.080 0.000 0.924 132 T HN 0.233 nan 8.240 nan 0.000 0.456 133 I N 4.896 125.513 120.570 0.078 0.000 2.577 133 I HA 0.609 4.779 4.170 -0.000 0.000 0.305 133 I C 0.008 176.119 176.117 -0.010 0.000 0.986 133 I CA -0.687 60.631 61.300 0.029 0.000 1.189 133 I CB 1.654 39.665 38.000 0.018 0.000 1.355 133 I HN 0.822 nan 8.210 nan 0.000 0.476 134 D N 1.520 121.896 120.400 -0.041 0.000 2.596 134 D HA 0.603 5.243 4.640 -0.000 0.000 0.262 134 D C 0.030 176.294 176.300 -0.059 0.000 1.210 134 D CA -0.136 53.841 54.000 -0.039 0.000 0.873 134 D CB 1.345 42.141 40.800 -0.008 0.000 1.408 134 D HN 0.849 nan 8.370 nan 0.000 0.441 135 G N -0.464 108.315 108.800 -0.034 0.000 2.749 135 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.242 135 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.242 135 G C 0.588 175.461 174.900 -0.045 0.000 1.364 135 G CA 0.414 45.511 45.100 -0.005 0.000 0.888 135 G HN 0.830 nan 8.290 nan 0.000 0.566 136 Y N 0.991 121.209 120.300 -0.138 0.000 2.150 136 Y HA -0.367 4.183 4.550 -0.000 0.000 0.264 136 Y C 2.958 178.658 175.900 -0.332 0.000 1.278 136 Y CA 3.382 61.342 58.100 -0.234 0.000 1.089 136 Y CB -0.296 38.065 38.460 -0.165 0.000 0.903 136 Y HN 0.638 nan 8.280 nan 0.000 0.513 137 K N -0.541 119.654 120.400 -0.342 0.000 2.020 137 K HA -0.240 4.080 4.320 -0.000 0.000 0.212 137 K C 2.368 178.475 176.600 -0.822 0.000 1.050 137 K CA 1.469 57.331 56.287 -0.710 0.000 0.929 137 K CB -0.729 31.371 32.500 -0.668 0.000 0.714 137 K HN 0.448 nan 8.250 nan 0.000 0.443 138 A N 1.860 124.389 122.820 -0.485 0.000 1.948 138 A HA -0.193 4.126 4.320 -0.000 0.000 0.220 138 A C 2.117 179.538 177.584 -0.271 0.000 1.177 138 A CA 1.426 53.289 52.037 -0.290 0.000 0.636 138 A CB -0.533 18.373 19.000 -0.156 0.000 0.815 138 A HN 0.145 nan 8.150 nan 0.000 0.449 139 I N -0.348 119.999 120.570 -0.372 0.000 2.113 139 I HA -0.181 3.989 4.170 -0.000 0.000 0.238 139 I C 2.559 178.435 176.117 -0.402 0.000 1.070 139 I CA 1.235 62.295 61.300 -0.399 0.000 1.332 139 I CB -1.625 36.020 38.000 -0.591 0.000 1.044 139 I HN 0.161 nan 8.210 nan 0.000 0.402 140 V N 0.946 120.500 119.914 -0.601 0.000 2.219 140 V HA -0.362 3.758 4.120 -0.000 0.000 0.248 140 V C 2.430 178.480 176.094 -0.074 0.000 1.053 140 V CA 2.095 64.147 62.300 -0.413 0.000 1.009 140 V CB -1.107 30.407 31.823 -0.515 0.000 0.636 140 V HN 0.311 nan 8.190 nan 0.000 0.445 141 Y N 0.121 120.270 120.300 -0.252 0.000 2.062 141 Y HA -0.416 4.134 4.550 -0.000 0.000 0.276 141 Y C 2.921 178.726 175.900 -0.158 0.000 1.189 141 Y CA 1.902 59.874 58.100 -0.213 0.000 1.130 141 Y CB -0.399 37.908 38.460 -0.255 0.000 0.959 141 Y HN 0.367 nan 8.280 nan 0.000 0.499 142 Q N -1.038 118.778 119.800 0.027 0.000 2.124 142 Q HA -0.269 4.071 4.340 -0.000 0.000 0.202 142 Q C 1.964 177.935 176.000 -0.048 0.000 0.977 142 Q CA 1.768 57.552 55.803 -0.031 0.000 0.850 142 Q CB -0.361 28.342 28.738 -0.059 0.000 0.901 142 Q HN 0.601 nan 8.270 nan 0.000 0.429 143 H N 0.868 119.861 119.070 -0.127 0.000 2.293 143 H HA -0.126 4.430 4.556 -0.000 0.000 0.300 143 H C 1.941 177.204 175.328 -0.109 0.000 1.082 143 H CA 1.783 57.746 56.048 -0.141 0.000 1.308 143 H CB 0.280 29.956 29.762 -0.144 0.000 1.375 143 H HN 0.107 nan 8.280 nan 0.000 0.495 144 E N 0.006 120.240 120.200 0.056 0.000 2.031 144 E HA -0.197 4.152 4.350 -0.000 0.000 0.193 144 E C 2.653 179.256 176.600 0.006 0.000 0.994 144 E CA 1.082 57.548 56.400 0.109 0.000 0.800 144 E CB -1.249 28.506 29.700 0.092 0.000 0.752 144 E HN 0.526 nan 8.360 nan 0.000 0.447 145 C N 1.839 121.110 119.300 -0.049 0.000 2.403 145 C HA -0.181 4.279 4.460 -0.000 0.000 0.279 145 C C 2.148 177.090 174.990 -0.081 0.000 1.269 145 C CA 1.072 60.052 59.018 -0.062 0.000 1.774 145 C CB -0.919 26.776 27.740 -0.074 0.000 1.993 145 C HN 0.293 nan 8.230 nan 0.000 0.496 146 D N -0.530 119.774 120.400 -0.160 0.000 2.123 146 D HA -0.119 4.521 4.640 -0.000 0.000 0.196 146 D C 2.026 178.213 176.300 -0.189 0.000 0.992 146 D CA 1.227 55.100 54.000 -0.212 0.000 0.833 146 D CB -0.614 39.985 40.800 -0.335 0.000 0.954 146 D HN 0.639 nan 8.370 nan 0.000 0.455 147 H N 0.076 119.054 119.070 -0.153 0.000 2.457 147 H HA -0.051 4.505 4.556 -0.000 0.000 0.297 147 H C 2.210 177.491 175.328 -0.079 0.000 1.092 147 H CA 0.631 56.607 56.048 -0.121 0.000 1.309 147 H CB -0.109 29.581 29.762 -0.120 0.000 1.382 147 H HN 0.245 nan 8.280 nan 0.000 0.535 148 L N 0.230 121.480 121.223 0.045 0.000 2.217 148 L HA -0.115 4.225 4.340 -0.000 0.000 0.211 148 L C 1.658 178.527 176.870 -0.002 0.000 1.107 148 L CA 0.801 55.650 54.840 0.016 0.000 0.783 148 L CB -0.168 41.892 42.059 0.003 0.000 0.919 148 L HN 0.145 nan 8.230 nan 0.000 0.442 149 Q N 0.324 120.110 119.800 -0.022 0.000 2.246 149 Q HA 0.166 4.506 4.340 -0.000 0.000 0.202 149 Q C 1.021 177.001 176.000 -0.032 0.000 0.883 149 Q CA 0.556 56.341 55.803 -0.030 0.000 0.952 149 Q CB 0.756 29.468 28.738 -0.043 0.000 1.078 149 Q HN 0.507 nan 8.270 nan 0.000 0.493 150 G N 1.692 110.479 108.800 -0.021 0.000 2.256 150 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.272 150 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.272 150 G C -0.060 174.811 174.900 -0.048 0.000 1.076 150 G CA 0.042 45.131 45.100 -0.018 0.000 0.882 150 G HN 0.331 nan 8.290 nan 0.000 0.497 151 I N -0.091 120.423 120.570 -0.093 0.000 2.498 151 I HA 0.492 4.662 4.170 -0.000 0.000 0.290 151 I C 0.365 176.332 176.117 -0.251 0.000 1.032 151 I CA -1.011 60.201 61.300 -0.147 0.000 1.073 151 I CB 1.825 39.735 38.000 -0.150 0.000 1.251 151 I HN -0.057 nan 8.210 nan 0.000 0.426 152 L N 5.129 126.228 121.223 -0.207 0.000 2.325 152 L HA 0.306 4.646 4.340 -0.000 0.000 0.278 152 L C 0.945 177.688 176.870 -0.213 0.000 1.023 152 L CA -0.800 53.901 54.840 -0.231 0.000 0.811 152 L CB 1.259 43.223 42.059 -0.158 0.000 1.249 152 L HN 0.664 nan 8.230 nan 0.000 0.431 153 Y N 1.727 121.923 120.300 -0.173 0.000 2.228 153 Y HA -0.229 4.321 4.550 -0.000 0.000 0.285 153 Y C 1.690 177.505 175.900 -0.140 0.000 1.178 153 Y CA 1.395 59.437 58.100 -0.096 0.000 1.202 153 Y CB -0.999 37.499 38.460 0.063 0.000 0.974 153 Y HN 0.290 nan 8.280 nan 0.000 0.527 154 V N 1.569 120.962 119.914 -0.869 0.000 2.660 154 V HA -0.300 3.820 4.120 -0.000 0.000 0.257 154 V C 1.633 177.482 176.094 -0.408 0.000 1.088 154 V CA 2.190 64.023 62.300 -0.777 0.000 1.106 154 V CB -0.722 30.655 31.823 -0.744 0.000 0.686 154 V HN 0.483 nan 8.190 nan 0.000 0.481 155 D N -0.037 120.197 120.400 -0.278 0.000 2.312 155 D HA -0.047 4.593 4.640 -0.000 0.000 0.211 155 D C 2.061 178.272 176.300 -0.147 0.000 0.964 155 D CA 0.780 54.669 54.000 -0.186 0.000 0.877 155 D CB -0.103 40.608 40.800 -0.149 0.000 0.924 155 D HN 0.438 nan 8.370 nan 0.000 0.515 156 R N -0.120 120.299 120.500 -0.135 0.000 2.509 156 R HA 0.261 4.601 4.340 -0.000 0.000 0.300 156 R C 0.268 176.509 176.300 -0.099 0.000 0.985 156 R CA -0.293 55.748 56.100 -0.098 0.000 1.092 156 R CB 0.671 30.926 30.300 -0.075 0.000 1.237 156 R HN 0.058 nan 8.270 nan 0.000 0.546 157 L N 2.062 123.204 121.223 -0.135 0.000 2.601 157 L HA -0.092 4.248 4.340 -0.000 0.000 0.277 157 L C 1.778 178.599 176.870 -0.082 0.000 1.219 157 L CA 0.464 55.227 54.840 -0.127 0.000 0.915 157 L CB 0.354 42.275 42.059 -0.230 0.000 1.160 157 L HN 0.156 nan 8.230 nan 0.000 0.494 158 K N 1.738 122.110 120.400 -0.046 0.000 2.001 158 K HA -0.123 4.197 4.320 -0.000 0.000 0.208 158 K C 0.313 176.918 176.600 0.007 0.000 1.048 158 K CA 1.308 57.593 56.287 -0.005 0.000 0.932 158 K CB 0.276 32.816 32.500 0.067 0.000 0.715 158 K HN 0.629 nan 8.250 nan 0.000 0.437 159 D N -1.092 119.322 120.400 0.023 0.000 2.936 159 D HA 0.036 4.676 4.640 -0.000 0.000 0.238 159 D C 0.252 176.581 176.300 0.050 0.000 1.248 159 D CA -0.233 53.784 54.000 0.029 0.000 0.903 159 D CB 1.977 42.800 40.800 0.039 0.000 1.544 159 D HN 0.199 nan 8.370 nan 0.000 0.543 160 T N 0.962 115.543 114.554 0.045 0.000 2.946 160 T HA -0.147 4.203 4.350 -0.000 0.000 0.271 160 T C 1.366 176.178 174.700 0.186 0.000 1.104 160 T CA 1.002 63.162 62.100 0.100 0.000 1.114 160 T CB -0.026 68.889 68.868 0.079 0.000 0.867 160 T HN 0.369 nan 8.240 nan 0.000 0.513 161 K N 0.878 121.358 120.400 0.135 0.000 2.057 161 K HA 0.135 4.455 4.320 -0.000 0.000 0.206 161 K C 0.893 177.611 176.600 0.196 0.000 1.050 161 K CA 0.702 57.073 56.287 0.140 0.000 0.935 161 K CB -0.289 32.267 32.500 0.093 0.000 0.715 161 K HN 0.395 nan 8.250 nan 0.000 0.439 162 L N 2.085 123.425 121.223 0.195 0.000 2.391 162 L HA 0.202 4.542 4.340 -0.000 0.000 0.249 162 L C -0.783 176.325 176.870 0.397 0.000 1.308 162 L CA -0.461 54.537 54.840 0.263 0.000 1.209 162 L CB -0.446 41.649 42.059 0.059 0.000 1.401 162 L HN 0.029 nan 8.230 nan 0.000 0.416 163 F N 0.742 120.839 119.950 0.246 0.000 2.656 163 F HA 0.661 5.188 4.527 -0.000 0.000 0.326 163 F C -0.329 175.563 175.800 0.154 0.000 1.109 163 F CA -0.588 57.546 58.000 0.223 0.000 1.086 163 F CB 0.907 39.977 39.000 0.117 0.000 1.324 163 F HN 0.148 nan 8.300 nan 0.000 0.511 164 G N 3.081 111.700 108.800 -0.302 0.000 2.489 164 G HA2 0.464 4.424 3.960 -0.000 0.000 0.305 164 G HA3 0.464 4.424 3.960 -0.000 0.000 0.305 164 G C -2.066 172.594 174.900 -0.400 0.000 1.311 164 G CA -0.829 44.023 45.100 -0.413 0.000 0.813 164 G HN 0.438 nan 8.290 nan 0.000 0.480 165 F N 1.159 121.029 119.950 -0.133 0.000 2.412 165 F HA 0.299 4.826 4.527 -0.000 0.000 0.348 165 F C 1.821 177.592 175.800 -0.048 0.000 1.102 165 F CA -0.245 57.709 58.000 -0.076 0.000 1.196 165 F CB 1.104 40.066 39.000 -0.064 0.000 1.144 165 F HN 0.533 nan 8.300 nan 0.000 0.541 166 N N 1.642 120.425 118.700 0.138 0.000 2.036 166 N HA -0.278 4.461 4.740 -0.000 0.000 0.195 166 N C 2.153 177.692 175.510 0.047 0.000 1.037 166 N CA 1.383 54.468 53.050 0.059 0.000 0.855 166 N CB -0.253 38.268 38.487 0.057 0.000 1.033 166 N HN 0.812 nan 8.380 nan 0.000 0.423 167 E N 0.895 121.141 120.200 0.077 0.000 2.136 167 E HA -0.284 4.066 4.350 -0.000 0.000 0.208 167 E C 1.982 178.588 176.600 0.011 0.000 1.035 167 E CA 2.242 58.660 56.400 0.030 0.000 0.838 167 E CB -1.619 28.087 29.700 0.011 0.000 0.748 167 E HN 0.706 nan 8.360 nan 0.000 0.459 168 T N -2.837 111.739 114.554 0.037 0.000 3.040 168 T HA 0.367 4.716 4.350 -0.000 0.000 0.250 168 T C 1.966 176.660 174.700 -0.009 0.000 1.058 168 T CA 0.478 62.586 62.100 0.013 0.000 0.988 168 T CB 0.131 69.017 68.868 0.029 0.000 0.993 168 T HN 0.310 nan 8.240 nan 0.000 0.519 169 L N 0.915 122.122 121.223 -0.027 0.000 2.313 169 L HA 0.149 4.489 4.340 -0.000 0.000 0.214 169 L C 0.786 177.572 176.870 -0.140 0.000 1.119 169 L CA 0.761 55.539 54.840 -0.104 0.000 0.809 169 L CB -0.110 41.847 42.059 -0.171 0.000 0.933 169 L HN 0.239 nan 8.230 nan 0.000 0.449 170 D N 0.561 120.901 120.400 -0.101 0.000 2.994 170 D HA 0.181 4.820 4.640 -0.000 0.000 0.240 170 D C -0.062 176.195 176.300 -0.072 0.000 1.195 170 D CA 0.274 54.215 54.000 -0.099 0.000 0.957 170 D CB 0.592 41.347 40.800 -0.076 0.000 1.105 170 D HN 0.066 nan 8.370 nan 0.000 0.477 171 S N 0.000 115.655 115.700 -0.074 0.000 2.498 171 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 171 S CA 0.000 58.167 58.200 -0.054 0.000 1.107 171 S CB 0.000 63.177 63.200 -0.038 0.000 0.593 171 S HN 0.000 nan 8.310 nan 0.000 0.517