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 1sgj_1_B DATA FIRST_RESID 4 DATA SEQUENCE PPALLRSVLF APGNRADLIA KLPRSAPDAV VIDLEDAVPG TAEAKAAARP DATA SEQUENCE VAHDAARDLI AAAPHLAVFV RVNALHSPYF EDDLSVLTPE LSGVVVPKLE DATA SEQUENCE MGAEARQVAQ MLQERSLPLP ILAGLETGAG VWNAREIMEV PEVAWAYFGA DATA SEQUENCE EDYTTDLGGK RTPGGLEVLY ARSQVALAAR LTGVAALDIV VTALNDPETF DATA SEQUENCE RADAEQGRAL GYSGKLCIHP AQVALAHEYF 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.466 177.300 0.276 0.000 1.155 4 P CA 0.000 63.219 63.100 0.198 0.000 0.800 4 P CB 0.000 31.872 31.700 0.286 0.000 0.726 5 P HA 0.367 nan 4.420 nan 0.000 0.274 5 P C 0.606 178.127 177.300 0.370 0.000 1.237 5 P CA -0.380 62.858 63.100 0.230 0.000 0.793 5 P CB 0.906 32.702 31.700 0.160 0.000 0.977 6 A N 1.127 124.108 122.820 0.267 0.000 2.121 6 A HA -0.013 4.307 4.320 0.000 0.000 0.218 6 A C 0.993 178.786 177.584 0.347 0.000 1.154 6 A CA 0.656 52.853 52.037 0.267 0.000 0.679 6 A CB -0.632 18.426 19.000 0.096 0.000 0.795 6 A HN 0.497 nan 8.150 nan 0.000 0.458 7 L N 0.343 121.723 121.223 0.262 0.000 2.298 7 L HA 0.569 4.909 4.340 0.000 0.000 0.284 7 L C -1.069 175.895 176.870 0.157 0.000 1.013 7 L CA -0.246 54.717 54.840 0.204 0.000 0.824 7 L CB 1.359 43.499 42.059 0.135 0.000 1.221 7 L HN 0.179 nan 8.230 nan 0.000 0.418 8 L N 6.079 127.372 121.223 0.117 0.000 2.342 8 L HA 0.516 4.856 4.340 0.000 0.000 0.276 8 L C 0.903 177.785 176.870 0.020 0.000 0.997 8 L CA -0.509 54.342 54.840 0.020 0.000 0.838 8 L CB 1.637 43.615 42.059 -0.135 0.000 1.224 8 L HN 0.661 nan 8.230 nan 0.000 0.416 9 R N 0.824 121.360 120.500 0.059 0.000 2.119 9 R HA 0.038 4.378 4.340 0.000 0.000 0.222 9 R C 0.289 176.654 176.300 0.108 0.000 1.088 9 R CA 0.676 56.842 56.100 0.110 0.000 0.984 9 R CB 0.166 30.566 30.300 0.167 0.000 0.884 9 R HN 0.674 nan 8.270 nan 0.000 0.447 10 S N -0.565 115.220 115.700 0.143 0.000 2.547 10 S HA 0.558 5.028 4.470 0.000 0.000 0.281 10 S C -0.704 173.892 174.600 -0.006 0.000 1.118 10 S CA -0.963 57.296 58.200 0.098 0.000 0.947 10 S CB 2.648 65.940 63.200 0.152 0.000 1.053 10 S HN -0.139 nan 8.310 nan 0.000 0.482 11 V N 3.334 123.215 119.914 -0.056 0.000 2.419 11 V HA 0.465 4.585 4.120 0.000 0.000 0.287 11 V C -0.894 175.135 176.094 -0.109 0.000 1.017 11 V CA -0.541 61.658 62.300 -0.170 0.000 0.844 11 V CB 1.168 32.825 31.823 -0.276 0.000 1.011 11 V HN 0.910 nan 8.190 nan 0.000 0.429 12 L N 5.615 126.756 121.223 -0.137 0.000 2.289 12 L HA 0.687 5.027 4.340 0.000 0.000 0.285 12 L C -0.769 176.011 176.870 -0.150 0.000 1.049 12 L CA 0.321 55.132 54.840 -0.049 0.000 0.804 12 L CB 0.876 42.907 42.059 -0.048 0.000 1.195 12 L HN 0.422 nan 8.230 nan 0.000 0.428 13 F N 3.820 123.719 119.950 -0.085 0.000 2.432 13 F HA 0.786 5.313 4.527 0.000 0.000 0.329 13 F C 0.469 176.232 175.800 -0.060 0.000 1.076 13 F CA -0.157 57.797 58.000 -0.076 0.000 1.018 13 F CB 1.800 40.746 39.000 -0.089 0.000 1.201 13 F HN 0.640 nan 8.300 nan 0.000 0.489 14 A N 2.757 125.651 122.820 0.122 0.000 2.520 14 A HA 0.730 5.050 4.320 0.000 0.000 0.298 14 A C -3.002 174.622 177.584 0.066 0.000 1.051 14 A CA -1.960 50.112 52.037 0.058 0.000 0.690 14 A CB 1.440 20.443 19.000 0.004 0.000 1.281 14 A HN 0.396 nan 8.150 nan 0.000 0.402 15 P HA 0.182 nan 4.420 nan 0.000 0.267 15 P C 1.138 178.451 177.300 0.023 0.000 1.205 15 P CA 0.480 63.601 63.100 0.034 0.000 0.765 15 P CB 0.902 32.611 31.700 0.015 0.000 0.828 16 G N 2.857 111.673 108.800 0.026 0.000 2.559 16 G HA2 -0.195 3.765 3.960 0.000 0.000 0.216 16 G HA3 -0.195 3.765 3.960 0.000 0.000 0.216 16 G C 0.816 175.720 174.900 0.006 0.000 1.126 16 G CA 0.236 45.346 45.100 0.017 0.000 0.778 16 G HN 0.606 nan 8.290 nan 0.000 0.543 17 N N -0.558 118.142 118.700 0.000 0.000 2.238 17 N HA 0.097 4.837 4.740 0.000 0.000 0.222 17 N C 0.089 175.596 175.510 -0.005 0.000 1.133 17 N CA -0.326 52.721 53.050 -0.005 0.000 0.854 17 N CB 0.382 38.861 38.487 -0.013 0.000 1.041 17 N HN -0.063 nan 8.380 nan 0.000 0.510 18 R N 0.650 121.147 120.500 -0.004 0.000 2.443 18 R HA 0.409 4.749 4.340 0.000 0.000 0.287 18 R C 0.314 176.609 176.300 -0.009 0.000 1.425 18 R CA -0.297 55.798 56.100 -0.007 0.000 1.300 18 R CB 0.910 31.205 30.300 -0.007 0.000 1.129 18 R HN 0.177 nan 8.270 nan 0.000 0.577 19 A N 2.112 124.926 122.820 -0.010 0.000 1.978 19 A HA -0.226 4.094 4.320 0.000 0.000 0.220 19 A C 1.572 179.146 177.584 -0.016 0.000 1.170 19 A CA 1.969 53.999 52.037 -0.013 0.000 0.636 19 A CB -0.091 18.903 19.000 -0.011 0.000 0.810 19 A HN 0.644 nan 8.150 nan 0.000 0.448 20 D N 0.375 120.766 120.400 -0.016 0.000 2.123 20 D HA -0.126 4.514 4.640 0.000 0.000 0.200 20 D C 1.880 178.166 176.300 -0.023 0.000 0.976 20 D CA 1.149 55.138 54.000 -0.019 0.000 0.831 20 D CB -0.786 40.004 40.800 -0.017 0.000 0.974 20 D HN 0.481 nan 8.370 nan 0.000 0.469 21 L N 0.209 121.418 121.223 -0.023 0.000 2.093 21 L HA -0.029 4.311 4.340 0.000 0.000 0.208 21 L C 2.861 179.713 176.870 -0.030 0.000 1.085 21 L CA 0.621 55.444 54.840 -0.029 0.000 0.755 21 L CB -0.365 41.679 42.059 -0.024 0.000 0.904 21 L HN -0.059 nan 8.230 nan 0.000 0.435 22 I N 0.352 120.907 120.570 -0.024 0.000 2.264 22 I HA -0.294 3.876 4.170 0.000 0.000 0.248 22 I C 2.778 178.876 176.117 -0.031 0.000 1.111 22 I CA 1.216 62.500 61.300 -0.026 0.000 1.382 22 I CB -0.445 37.541 38.000 -0.023 0.000 1.060 22 I HN 0.217 nan 8.210 nan 0.000 0.418 23 A N 0.713 123.516 122.820 -0.029 0.000 2.015 23 A HA -0.178 4.142 4.320 0.000 0.000 0.219 23 A C 2.211 179.776 177.584 -0.031 0.000 1.163 23 A CA 1.341 53.361 52.037 -0.029 0.000 0.646 23 A CB -0.350 18.634 19.000 -0.025 0.000 0.806 23 A HN 0.363 nan 8.150 nan 0.000 0.448 24 K N -0.663 119.716 120.400 -0.036 0.000 2.432 24 K HA 0.073 4.393 4.320 0.000 0.000 0.196 24 K C 1.382 177.954 176.600 -0.047 0.000 1.038 24 K CA 0.137 56.399 56.287 -0.042 0.000 0.986 24 K CB -0.175 32.293 32.500 -0.052 0.000 0.782 24 K HN 0.258 nan 8.250 nan 0.000 0.485 25 L N 1.597 122.793 121.223 -0.044 0.000 2.064 25 L HA -0.189 4.151 4.340 0.000 0.000 0.216 25 L C -0.967 175.879 176.870 -0.039 0.000 1.077 25 L CA 1.971 56.783 54.840 -0.046 0.000 0.766 25 L CB -1.282 40.750 42.059 -0.045 0.000 0.890 25 L HN 0.115 nan 8.230 nan 0.000 0.435 26 P HA -0.073 nan 4.420 nan 0.000 0.229 26 P C 1.468 178.758 177.300 -0.016 0.000 1.160 26 P CA 0.810 63.900 63.100 -0.017 0.000 0.777 26 P CB -0.039 31.655 31.700 -0.010 0.000 0.814 27 R N 0.280 120.764 120.500 -0.027 0.000 2.103 27 R HA -0.111 4.229 4.340 0.000 0.000 0.242 27 R C 2.105 178.390 176.300 -0.025 0.000 1.142 27 R CA 2.102 58.186 56.100 -0.027 0.000 0.960 27 R CB -1.075 29.202 30.300 -0.038 0.000 0.858 27 R HN 0.319 nan 8.270 nan 0.000 0.439 28 S N -0.192 115.487 115.700 -0.035 0.000 2.593 28 S HA 0.265 4.735 4.470 0.000 0.000 0.217 28 S C 0.822 175.413 174.600 -0.014 0.000 0.966 28 S CA 0.191 58.368 58.200 -0.038 0.000 0.914 28 S CB 0.650 63.809 63.200 -0.069 0.000 0.776 28 S HN 0.395 nan 8.310 nan 0.000 0.523 29 A N 1.995 124.819 122.820 0.007 0.000 2.610 29 A HA -0.087 4.233 4.320 0.000 0.000 0.299 29 A C -1.565 176.071 177.584 0.087 0.000 1.487 29 A CA 0.379 52.442 52.037 0.044 0.000 0.743 29 A CB -2.296 16.740 19.000 0.059 0.000 1.070 29 A HN 0.622 nan 8.150 nan 0.000 0.439 30 P HA 0.296 nan 4.420 nan 0.000 0.274 30 P C 0.230 177.592 177.300 0.103 0.000 1.237 30 P CA -0.201 62.945 63.100 0.075 0.000 0.793 30 P CB 0.651 32.349 31.700 -0.002 0.000 0.977 31 D N -0.223 120.261 120.400 0.139 0.000 2.264 31 D HA 0.089 4.729 4.640 0.000 0.000 0.208 31 D C 0.692 177.015 176.300 0.038 0.000 0.966 31 D CA 1.346 55.394 54.000 0.081 0.000 0.864 31 D CB 0.026 40.867 40.800 0.069 0.000 0.933 31 D HN 0.522 nan 8.370 nan 0.000 0.499 32 A N -0.583 122.234 122.820 -0.004 0.000 2.604 32 A HA 0.578 4.898 4.320 0.000 0.000 0.295 32 A C -1.101 176.434 177.584 -0.082 0.000 1.067 32 A CA -0.687 51.343 52.037 -0.012 0.000 0.683 32 A CB 1.411 20.364 19.000 -0.078 0.000 1.281 32 A HN 0.016 nan 8.150 nan 0.000 0.407 33 V N -1.311 118.576 119.914 -0.045 0.000 2.914 33 V HA 0.941 5.061 4.120 0.000 0.000 0.314 33 V C -0.893 175.092 176.094 -0.182 0.000 1.084 33 V CA -0.814 61.405 62.300 -0.135 0.000 0.963 33 V CB 1.590 33.367 31.823 -0.077 0.000 1.025 33 V HN 1.001 nan 8.190 nan 0.000 0.432 34 V N 4.654 124.339 119.914 -0.382 0.000 2.443 34 V HA 0.489 4.609 4.120 0.000 0.000 0.293 34 V C -0.269 175.689 176.094 -0.228 0.000 1.021 34 V CA -0.287 61.756 62.300 -0.428 0.000 0.848 34 V CB 1.520 32.683 31.823 -1.100 0.000 0.998 34 V HN 0.838 nan 8.190 nan 0.000 0.424 35 I N 3.929 124.452 120.570 -0.077 0.000 2.301 35 I HA 0.261 4.432 4.170 0.000 0.000 0.292 35 I C -0.077 176.063 176.117 0.037 0.000 1.046 35 I CA 0.038 61.331 61.300 -0.011 0.000 1.282 35 I CB 0.837 38.834 38.000 -0.005 0.000 1.409 35 I HN 0.542 nan 8.210 nan 0.000 0.484 36 D N 6.690 127.143 120.400 0.087 0.000 2.347 36 D HA 0.256 4.896 4.640 0.000 0.000 0.235 36 D C 0.602 176.951 176.300 0.082 0.000 1.149 36 D CA -0.078 54.003 54.000 0.134 0.000 0.850 36 D CB 1.140 42.083 40.800 0.238 0.000 1.061 36 D HN 0.415 nan 8.370 nan 0.000 0.487 37 L N 2.737 124.005 121.223 0.075 0.000 2.529 37 L HA 0.174 4.514 4.340 0.000 0.000 0.223 37 L C 1.799 178.690 176.870 0.035 0.000 1.113 37 L CA 0.097 54.960 54.840 0.039 0.000 0.861 37 L CB 0.076 42.157 42.059 0.036 0.000 1.012 37 L HN 0.520 nan 8.230 nan 0.000 0.461 38 E N 0.741 120.987 120.200 0.077 0.000 2.928 38 E HA -0.116 4.234 4.350 0.000 0.000 0.352 38 E C 0.916 177.544 176.600 0.047 0.000 0.523 38 E CA 0.318 56.767 56.400 0.081 0.000 2.011 38 E CB 0.203 29.979 29.700 0.127 0.000 1.898 38 E HN 0.122 nan 8.360 nan 0.000 0.516 39 D N 0.485 120.911 120.400 0.044 0.000 2.172 39 D HA -0.173 4.467 4.640 0.000 0.000 0.196 39 D C 1.607 177.905 176.300 -0.003 0.000 0.999 39 D CA 1.489 55.494 54.000 0.010 0.000 0.856 39 D CB -0.401 40.383 40.800 -0.027 0.000 0.934 39 D HN 0.342 nan 8.370 nan 0.000 0.453 40 A N 0.077 122.901 122.820 0.006 0.000 2.067 40 A HA 0.005 4.325 4.320 0.000 0.000 0.219 40 A C 1.059 178.641 177.584 -0.003 0.000 1.158 40 A CA 0.537 52.577 52.037 0.005 0.000 0.661 40 A CB 0.169 19.189 19.000 0.032 0.000 0.801 40 A HN 0.100 nan 8.150 nan 0.000 0.452 41 V N 0.815 120.722 119.914 -0.011 0.000 2.459 41 V HA 0.312 4.432 4.120 0.000 0.000 0.295 41 V C -2.476 173.590 176.094 -0.047 0.000 1.029 41 V CA -2.086 60.194 62.300 -0.034 0.000 0.874 41 V CB 1.375 33.166 31.823 -0.054 0.000 0.985 41 V HN 0.099 nan 8.190 nan 0.000 0.438 42 P HA 0.038 nan 4.420 nan 0.000 0.267 42 P C 0.578 177.842 177.300 -0.061 0.000 1.195 42 P CA 0.231 63.310 63.100 -0.035 0.000 0.773 42 P CB 0.463 32.147 31.700 -0.026 0.000 0.837 43 G N 0.825 109.617 108.800 -0.014 0.000 3.458 43 G HA2 0.367 4.327 3.960 0.000 0.000 0.256 43 G HA3 0.367 4.327 3.960 0.000 0.000 0.256 43 G C -0.237 174.702 174.900 0.066 0.000 0.938 43 G CA -0.109 45.005 45.100 0.023 0.000 1.890 43 G HN 0.559 nan 8.290 nan 0.000 0.639 44 T N -3.188 111.353 114.554 -0.021 0.000 2.906 44 T HA 0.622 4.972 4.350 0.000 0.000 0.295 44 T C 1.243 175.944 174.700 0.002 0.000 1.061 44 T CA 0.053 62.181 62.100 0.048 0.000 1.000 44 T CB 1.962 70.844 68.868 0.023 0.000 1.103 44 T HN 0.225 nan 8.240 nan 0.000 0.486 45 A N 0.921 123.823 122.820 0.136 0.000 1.972 45 A HA -0.021 4.299 4.320 0.000 0.000 0.219 45 A C 1.917 179.519 177.584 0.031 0.000 1.169 45 A CA 1.682 53.812 52.037 0.155 0.000 0.635 45 A CB -0.904 18.204 19.000 0.181 0.000 0.810 45 A HN 0.910 nan 8.150 nan 0.000 0.446 46 E N 0.308 120.518 120.200 0.016 0.000 2.028 46 E HA 0.025 4.375 4.350 0.000 0.000 0.191 46 E C 2.242 178.823 176.600 -0.031 0.000 0.988 46 E CA 1.337 57.736 56.400 -0.002 0.000 0.799 46 E CB -0.591 29.112 29.700 0.004 0.000 0.755 46 E HN 0.534 nan 8.360 nan 0.000 0.447 47 A N 1.338 124.127 122.820 -0.052 0.000 1.933 47 A HA -0.195 4.125 4.320 0.000 0.000 0.218 47 A C 1.850 179.371 177.584 -0.105 0.000 1.175 47 A CA 1.408 53.403 52.037 -0.069 0.000 0.628 47 A CB -0.267 18.690 19.000 -0.071 0.000 0.814 47 A HN -0.021 nan 8.150 nan 0.000 0.444 48 K N -0.122 120.169 120.400 -0.182 0.000 2.062 48 K HA 0.057 4.377 4.320 0.000 0.000 0.205 48 K C 2.227 178.763 176.600 -0.106 0.000 1.051 48 K CA 1.274 57.427 56.287 -0.223 0.000 0.941 48 K CB -0.813 31.385 32.500 -0.503 0.000 0.719 48 K HN 0.433 nan 8.250 nan 0.000 0.440 49 A N 1.490 124.272 122.820 -0.063 0.000 1.930 49 A HA -0.011 4.309 4.320 0.000 0.000 0.217 49 A C 2.372 179.943 177.584 -0.021 0.000 1.175 49 A CA 1.786 53.810 52.037 -0.022 0.000 0.627 49 A CB -0.475 18.525 19.000 0.001 0.000 0.815 49 A HN 0.278 nan 8.150 nan 0.000 0.443 50 A N -0.335 122.470 122.820 -0.026 0.000 2.015 50 A HA 0.262 4.582 4.320 0.000 0.000 0.219 50 A C 2.373 179.947 177.584 -0.016 0.000 1.163 50 A CA 1.719 53.745 52.037 -0.018 0.000 0.646 50 A CB -0.680 18.309 19.000 -0.018 0.000 0.806 50 A HN 0.918 nan 8.150 nan 0.000 0.448 51 A N -0.075 122.728 122.820 -0.027 0.000 1.930 51 A HA -0.043 4.277 4.320 0.000 0.000 0.215 51 A C 2.170 179.753 177.584 -0.003 0.000 1.176 51 A CA 1.017 53.043 52.037 -0.019 0.000 0.632 51 A CB -0.391 18.590 19.000 -0.033 0.000 0.819 51 A HN 0.521 nan 8.150 nan 0.000 0.445 52 R N -0.024 120.472 120.500 -0.007 0.000 2.094 52 R HA -0.148 4.192 4.340 0.000 0.000 0.239 52 R C -0.532 175.790 176.300 0.037 0.000 1.137 52 R CA 1.925 58.029 56.100 0.008 0.000 0.943 52 R CB -1.646 28.647 30.300 -0.011 0.000 0.850 52 R HN 0.486 nan 8.270 nan 0.000 0.433 53 P HA -0.068 nan 4.420 nan 0.000 0.219 53 P C 1.547 178.895 177.300 0.080 0.000 1.150 53 P CA 1.127 64.263 63.100 0.061 0.000 0.814 53 P CB -0.012 31.705 31.700 0.029 0.000 0.787 54 V N 1.126 121.065 119.914 0.042 0.000 2.307 54 V HA -0.206 3.914 4.120 0.000 0.000 0.245 54 V C 2.900 179.009 176.094 0.026 0.000 1.045 54 V CA 2.298 64.614 62.300 0.026 0.000 1.024 54 V CB -1.655 30.174 31.823 0.010 0.000 0.651 54 V HN 0.099 nan 8.190 nan 0.000 0.449 55 A N -0.483 122.358 122.820 0.034 0.000 1.902 55 A HA -0.307 4.013 4.320 0.000 0.000 0.217 55 A C 2.101 179.708 177.584 0.038 0.000 1.181 55 A CA 2.371 54.426 52.037 0.029 0.000 0.623 55 A CB -0.865 18.155 19.000 0.034 0.000 0.818 55 A HN 0.772 nan 8.150 nan 0.000 0.443 56 H N 0.259 119.318 119.070 -0.017 0.000 2.290 56 H HA -0.127 4.429 4.556 0.000 0.000 0.298 56 H C 1.394 176.710 175.328 -0.020 0.000 1.087 56 H CA 2.171 58.207 56.048 -0.020 0.000 1.291 56 H CB -0.099 29.652 29.762 -0.019 0.000 1.369 56 H HN 0.404 nan 8.280 nan 0.000 0.492 57 D N 0.002 120.338 120.400 -0.106 0.000 2.149 57 D HA -0.022 4.618 4.640 0.000 0.000 0.201 57 D C 2.215 178.444 176.300 -0.120 0.000 0.972 57 D CA 1.152 55.061 54.000 -0.151 0.000 0.835 57 D CB -0.560 40.228 40.800 -0.020 0.000 0.966 57 D HN 0.550 nan 8.370 nan 0.000 0.476 58 A N 1.184 123.961 122.820 -0.071 0.000 1.930 58 A HA 0.002 4.322 4.320 0.000 0.000 0.217 58 A C 2.310 179.849 177.584 -0.075 0.000 1.175 58 A CA 1.926 53.928 52.037 -0.057 0.000 0.627 58 A CB -0.603 18.377 19.000 -0.033 0.000 0.815 58 A HN 0.221 nan 8.150 nan 0.000 0.443 59 A N -0.190 122.575 122.820 -0.092 0.000 1.902 59 A HA -0.176 4.144 4.320 0.000 0.000 0.217 59 A C 2.277 179.789 177.584 -0.120 0.000 1.181 59 A CA 1.711 53.691 52.037 -0.095 0.000 0.623 59 A CB -0.524 18.421 19.000 -0.093 0.000 0.818 59 A HN 0.544 nan 8.150 nan 0.000 0.443 60 R N -0.368 120.027 120.500 -0.175 0.000 2.081 60 R HA -0.164 4.176 4.340 0.000 0.000 0.235 60 R C 1.178 177.413 176.300 -0.108 0.000 1.131 60 R CA 1.867 57.867 56.100 -0.166 0.000 0.960 60 R CB -0.380 29.778 30.300 -0.238 0.000 0.856 60 R HN 0.444 nan 8.270 nan 0.000 0.436 61 D N 0.689 121.034 120.400 -0.093 0.000 2.178 61 D HA -0.143 4.497 4.640 0.000 0.000 0.202 61 D C 1.821 178.089 176.300 -0.053 0.000 0.974 61 D CA 0.600 54.562 54.000 -0.063 0.000 0.841 61 D CB -0.090 40.679 40.800 -0.051 0.000 0.953 61 D HN 0.185 nan 8.370 nan 0.000 0.478 62 L N 0.860 122.048 121.223 -0.058 0.000 2.056 62 L HA -0.027 4.313 4.340 0.000 0.000 0.207 62 L C 2.093 178.935 176.870 -0.047 0.000 1.078 62 L CA 1.240 56.051 54.840 -0.047 0.000 0.749 62 L CB -0.453 41.577 42.059 -0.049 0.000 0.901 62 L HN -0.054 nan 8.230 nan 0.000 0.433 63 I N -0.467 120.066 120.570 -0.062 0.000 2.361 63 I HA -0.254 3.916 4.170 0.000 0.000 0.251 63 I C 2.451 178.534 176.117 -0.057 0.000 1.133 63 I CA 1.079 62.340 61.300 -0.065 0.000 1.413 63 I CB -0.576 37.375 38.000 -0.082 0.000 1.073 63 I HN 0.333 nan 8.210 nan 0.000 0.424 64 A N 0.480 123.268 122.820 -0.053 0.000 2.014 64 A HA 0.058 4.378 4.320 0.000 0.000 0.218 64 A C 2.467 180.034 177.584 -0.027 0.000 1.163 64 A CA 1.437 53.449 52.037 -0.042 0.000 0.652 64 A CB -0.449 18.527 19.000 -0.041 0.000 0.808 64 A HN 0.405 nan 8.150 nan 0.000 0.449 65 A N -0.718 122.088 122.820 -0.024 0.000 1.935 65 A HA 0.539 4.859 4.320 0.000 0.000 0.214 65 A C 1.444 179.031 177.584 0.005 0.000 1.178 65 A CA 1.190 53.221 52.037 -0.010 0.000 0.640 65 A CB -0.304 18.687 19.000 -0.014 0.000 0.825 65 A HN 1.135 nan 8.150 nan 0.000 0.447 66 A N -0.192 122.630 122.820 0.004 0.000 2.938 66 A HA 0.618 4.939 4.320 0.000 0.000 0.344 66 A C -1.791 175.807 177.584 0.023 0.000 1.142 66 A CA -1.149 50.907 52.037 0.032 0.000 0.841 66 A CB 0.290 19.303 19.000 0.022 0.000 1.083 66 A HN 0.134 nan 8.150 nan 0.000 0.479 67 P HA -0.162 nan 4.420 nan 0.000 0.218 67 P C 0.452 177.613 177.300 -0.231 0.000 1.146 67 P CA 1.546 64.572 63.100 -0.124 0.000 0.813 67 P CB 0.054 31.647 31.700 -0.178 0.000 0.778 68 H N -2.717 116.345 119.070 -0.013 0.000 2.586 68 H HA 0.248 4.804 4.556 0.000 0.000 0.273 68 H C 0.375 175.700 175.328 -0.006 0.000 0.997 68 H CA -0.531 55.513 56.048 -0.007 0.000 1.177 68 H CB -0.310 29.452 29.762 0.000 0.000 1.471 68 H HN 0.060 nan 8.280 nan 0.000 0.538 69 L N 1.476 122.743 121.223 0.074 0.000 2.326 69 L HA 0.498 4.838 4.340 0.000 0.000 0.278 69 L C 0.132 177.004 176.870 0.003 0.000 1.092 69 L CA -0.762 54.103 54.840 0.042 0.000 0.810 69 L CB 0.478 42.551 42.059 0.024 0.000 1.153 69 L HN 0.116 nan 8.230 nan 0.000 0.439 70 A N 5.798 128.630 122.820 0.019 0.000 2.376 70 A HA 0.531 4.851 4.320 0.000 0.000 0.298 70 A C -0.567 177.011 177.584 -0.011 0.000 1.271 70 A CA -0.414 51.614 52.037 -0.015 0.000 0.926 70 A CB -0.340 18.713 19.000 0.089 0.000 1.141 70 A HN 0.523 nan 8.150 nan 0.000 0.539 71 V N 3.987 123.817 119.914 -0.141 0.000 2.370 71 V HA 0.492 4.612 4.120 0.000 0.000 0.283 71 V C -0.446 175.514 176.094 -0.223 0.000 1.023 71 V CA -0.085 62.157 62.300 -0.097 0.000 0.857 71 V CB 0.439 32.205 31.823 -0.095 0.000 0.985 71 V HN 0.728 nan 8.190 nan 0.000 0.443 72 F N 2.949 122.813 119.950 -0.142 0.000 2.556 72 F HA 0.759 5.286 4.527 0.000 0.000 0.327 72 F C -0.025 175.711 175.800 -0.106 0.000 1.059 72 F CA -1.004 56.920 58.000 -0.126 0.000 0.953 72 F CB 2.243 41.129 39.000 -0.190 0.000 1.227 72 F HN 0.152 nan 8.300 nan 0.000 0.478 73 V N 1.728 121.733 119.914 0.152 0.000 2.604 73 V HA 0.486 4.606 4.120 0.000 0.000 0.305 73 V C -0.694 175.476 176.094 0.125 0.000 1.043 73 V CA -0.954 61.400 62.300 0.090 0.000 0.888 73 V CB 2.001 33.860 31.823 0.061 0.000 0.995 73 V HN 0.663 nan 8.190 nan 0.000 0.429 74 R N 3.597 124.165 120.500 0.113 0.000 2.229 74 R HA 0.661 5.001 4.340 0.000 0.000 0.332 74 R C -0.423 175.967 176.300 0.150 0.000 0.989 74 R CA -0.389 55.809 56.100 0.164 0.000 0.842 74 R CB 1.414 31.846 30.300 0.219 0.000 1.119 74 R HN 0.710 nan 8.270 nan 0.000 0.456 75 V N 1.542 121.553 119.914 0.161 0.000 3.295 75 V HA 0.385 4.505 4.120 0.000 0.000 0.308 75 V C 0.311 176.529 176.094 0.207 0.000 1.068 75 V CA -0.945 61.441 62.300 0.144 0.000 1.062 75 V CB 1.033 32.913 31.823 0.094 0.000 1.162 75 V HN 0.730 nan 8.190 nan 0.000 0.456 76 N N 0.370 119.209 118.700 0.231 0.000 2.317 76 N HA 0.392 5.132 4.740 0.000 0.000 0.245 76 N C 0.210 175.906 175.510 0.310 0.000 1.294 76 N CA 0.358 53.570 53.050 0.270 0.000 0.924 76 N CB 0.971 39.662 38.487 0.341 0.000 1.186 76 N HN 1.131 nan 8.380 nan 0.000 0.495 77 A N 0.669 123.625 122.820 0.227 0.000 2.483 77 A HA -0.009 4.311 4.320 0.000 0.000 0.238 77 A C 1.514 179.116 177.584 0.031 0.000 1.070 77 A CA -0.303 51.811 52.037 0.127 0.000 0.770 77 A CB 0.009 19.061 19.000 0.087 0.000 1.008 77 A HN 0.702 nan 8.150 nan 0.000 0.497 78 L N 1.522 122.586 121.223 -0.265 0.000 2.021 78 L HA -0.219 4.122 4.340 0.000 0.000 0.215 78 L C 1.759 178.262 176.870 -0.612 0.000 1.074 78 L CA 2.265 56.594 54.840 -0.851 0.000 0.760 78 L CB -0.595 40.906 42.059 -0.930 0.000 0.889 78 L HN 0.792 nan 8.230 nan 0.000 0.433 79 H N -0.831 118.140 119.070 -0.165 0.000 2.524 79 H HA 0.297 4.853 4.556 0.000 0.000 0.280 79 H C 1.033 176.329 175.328 -0.053 0.000 1.018 79 H CA 0.471 56.459 56.048 -0.099 0.000 1.165 79 H CB -0.559 29.157 29.762 -0.077 0.000 1.411 79 H HN 0.478 nan 8.280 nan 0.000 0.569 80 S N 1.535 117.271 115.700 0.060 0.000 2.632 80 S HA 0.163 4.633 4.470 0.000 0.000 0.267 80 S C -1.311 173.238 174.600 -0.085 0.000 1.276 80 S CA -1.131 57.068 58.200 -0.002 0.000 0.998 80 S CB 2.113 65.361 63.200 0.078 0.000 0.953 80 S HN 0.026 nan 8.310 nan 0.000 0.547 81 P HA 0.052 nan 4.420 nan 0.000 0.245 81 P C 0.005 177.122 177.300 -0.304 0.000 1.212 81 P CA 0.655 63.542 63.100 -0.356 0.000 0.774 81 P CB -0.225 31.195 31.700 -0.467 0.000 0.999 82 Y N -2.857 117.514 120.300 0.118 0.000 2.481 82 Y HA 0.168 4.718 4.550 0.000 0.000 0.258 82 Y C 2.180 178.149 175.900 0.115 0.000 1.103 82 Y CA -0.852 57.306 58.100 0.097 0.000 1.287 82 Y CB -1.206 37.301 38.460 0.079 0.000 1.108 82 Y HN -0.191 nan 8.280 nan 0.000 0.529 83 F N 1.923 121.951 119.950 0.130 0.000 2.043 83 F HA -0.313 4.214 4.527 0.000 0.000 0.297 83 F C 2.234 178.078 175.800 0.073 0.000 1.118 83 F CA 2.290 60.343 58.000 0.090 0.000 1.202 83 F CB -0.273 38.752 39.000 0.042 0.000 0.965 83 F HN 0.038 nan 8.300 nan 0.000 0.482 84 E N 0.369 120.626 120.200 0.096 0.000 2.049 84 E HA -0.244 4.106 4.350 0.000 0.000 0.198 84 E C 1.964 178.508 176.600 -0.094 0.000 1.007 84 E CA 2.066 58.451 56.400 -0.025 0.000 0.809 84 E CB -0.376 29.379 29.700 0.092 0.000 0.749 84 E HN 0.449 nan 8.360 nan 0.000 0.450 85 D N 0.221 120.613 120.400 -0.013 0.000 2.178 85 D HA -0.136 4.504 4.640 0.000 0.000 0.201 85 D C 1.348 177.615 176.300 -0.056 0.000 0.980 85 D CA 0.962 54.953 54.000 -0.016 0.000 0.842 85 D CB -0.321 40.503 40.800 0.040 0.000 0.948 85 D HN 0.212 nan 8.370 nan 0.000 0.472 86 D N 0.438 120.794 120.400 -0.072 0.000 2.182 86 D HA -0.092 4.548 4.640 0.000 0.000 0.201 86 D C 2.274 178.486 176.300 -0.145 0.000 0.986 86 D CA 0.247 54.194 54.000 -0.088 0.000 0.847 86 D CB -0.261 40.497 40.800 -0.070 0.000 0.942 86 D HN 0.261 nan 8.370 nan 0.000 0.467 87 L N 0.885 121.960 121.223 -0.248 0.000 2.127 87 L HA -0.174 4.166 4.340 0.000 0.000 0.211 87 L C 2.374 179.177 176.870 -0.112 0.000 1.089 87 L CA 1.270 55.980 54.840 -0.217 0.000 0.757 87 L CB -0.650 41.251 42.059 -0.263 0.000 0.899 87 L HN 0.081 nan 8.230 nan 0.000 0.434 88 S N -1.047 114.593 115.700 -0.101 0.000 2.474 88 S HA -0.090 4.380 4.470 0.000 0.000 0.235 88 S C 1.785 176.323 174.600 -0.102 0.000 0.997 88 S CA 0.781 58.923 58.200 -0.097 0.000 0.949 88 S CB -0.529 62.608 63.200 -0.105 0.000 0.766 88 S HN 0.213 nan 8.310 nan 0.000 0.517 89 V N 1.585 121.468 119.914 -0.051 0.000 2.667 89 V HA 0.130 4.250 4.120 0.000 0.000 0.252 89 V C 1.191 177.362 176.094 0.128 0.000 1.065 89 V CA 0.709 63.035 62.300 0.043 0.000 1.083 89 V CB -0.841 31.007 31.823 0.042 0.000 0.692 89 V HN 0.479 nan 8.190 nan 0.000 0.468 90 L N 1.113 122.363 121.223 0.045 0.000 2.439 90 L HA 0.393 4.733 4.340 0.000 0.000 0.269 90 L C 0.417 177.322 176.870 0.058 0.000 1.179 90 L CA 0.302 55.168 54.840 0.042 0.000 0.828 90 L CB 0.708 42.771 42.059 0.007 0.000 1.106 90 L HN 0.299 nan 8.230 nan 0.000 0.467 91 T N -1.710 112.867 114.554 0.039 0.000 2.896 91 T HA 0.385 4.735 4.350 0.000 0.000 0.297 91 T C -2.363 172.335 174.700 -0.003 0.000 1.108 91 T CA -1.784 60.336 62.100 0.032 0.000 1.004 91 T CB 2.040 70.930 68.868 0.037 0.000 1.159 91 T HN 0.201 nan 8.240 nan 0.000 0.499 92 P HA -0.021 nan 4.420 nan 0.000 0.221 92 P C 0.878 178.156 177.300 -0.036 0.000 1.145 92 P CA 0.895 63.985 63.100 -0.016 0.000 0.795 92 P CB 0.045 31.739 31.700 -0.010 0.000 0.775 93 E N -0.915 119.258 120.200 -0.045 0.000 2.347 93 E HA -0.007 4.343 4.350 0.000 0.000 0.196 93 E C 0.660 177.202 176.600 -0.098 0.000 1.008 93 E CA 0.223 56.583 56.400 -0.067 0.000 0.852 93 E CB -0.686 28.973 29.700 -0.067 0.000 0.783 93 E HN 0.284 nan 8.360 nan 0.000 0.505 94 L N 0.558 121.718 121.223 -0.105 0.000 2.467 94 L HA 0.045 4.385 4.340 0.000 0.000 0.270 94 L C 1.289 178.014 176.870 -0.242 0.000 1.205 94 L CA -0.086 54.651 54.840 -0.171 0.000 0.828 94 L CB 0.756 42.731 42.059 -0.140 0.000 1.101 94 L HN -0.017 nan 8.230 nan 0.000 0.479 95 S N 0.384 115.819 115.700 -0.442 0.000 2.489 95 S HA 0.180 4.650 4.470 0.000 0.000 0.228 95 S C 0.531 174.775 174.600 -0.593 0.000 0.995 95 S CA 0.627 58.512 58.200 -0.526 0.000 0.934 95 S CB 0.141 62.910 63.200 -0.719 0.000 0.771 95 S HN 0.942 nan 8.310 nan 0.000 0.522 96 G N -0.278 108.121 108.800 -0.668 0.000 2.315 96 G HA2 0.382 4.342 3.960 0.000 0.000 0.294 96 G HA3 0.382 4.342 3.960 0.000 0.000 0.294 96 G C -2.119 172.832 174.900 0.086 0.000 1.300 96 G CA -0.302 44.703 45.100 -0.158 0.000 0.843 96 G HN 0.203 nan 8.290 nan 0.000 0.527 97 V N -0.279 119.848 119.914 0.354 0.000 2.709 97 V HA 0.719 4.839 4.120 0.000 0.000 0.308 97 V C -0.596 175.717 176.094 0.365 0.000 1.062 97 V CA -0.674 61.817 62.300 0.319 0.000 0.901 97 V CB 1.795 33.736 31.823 0.196 0.000 1.003 97 V HN 0.978 nan 8.190 nan 0.000 0.425 98 V N 6.867 126.959 119.914 0.296 0.000 2.407 98 V HA 0.486 4.606 4.120 0.000 0.000 0.278 98 V C -0.181 176.074 176.094 0.268 0.000 1.037 98 V CA -0.428 62.033 62.300 0.268 0.000 0.900 98 V CB 1.455 33.416 31.823 0.229 0.000 0.983 98 V HN 0.643 nan 8.190 nan 0.000 0.459 99 V N 7.595 127.662 119.914 0.254 0.000 2.326 99 V HA 0.382 4.502 4.120 0.000 0.000 0.281 99 V C -2.073 174.125 176.094 0.174 0.000 1.015 99 V CA -1.588 60.846 62.300 0.223 0.000 0.823 99 V CB 1.695 33.634 31.823 0.193 0.000 1.009 99 V HN 0.744 nan 8.190 nan 0.000 0.436 100 P HA 0.242 nan 4.420 nan 0.000 0.276 100 P C -0.234 177.119 177.300 0.088 0.000 1.244 100 P CA -0.349 62.855 63.100 0.174 0.000 0.801 100 P CB 0.712 32.551 31.700 0.233 0.000 1.006 101 K N -0.268 120.167 120.400 0.058 0.000 3.077 101 K HA -0.168 4.152 4.320 0.000 0.000 0.264 101 K C -0.046 176.572 176.600 0.030 0.000 1.008 101 K CA 0.209 56.527 56.287 0.051 0.000 0.740 101 K CB -1.841 30.702 32.500 0.071 0.000 1.273 101 K HN 0.459 nan 8.250 nan 0.000 0.477 102 L N 0.867 122.095 121.223 0.007 0.000 2.416 102 L HA 0.011 4.351 4.340 0.000 0.000 0.272 102 L C 1.479 178.371 176.870 0.036 0.000 1.161 102 L CA 0.511 55.353 54.840 0.003 0.000 0.845 102 L CB 0.539 42.596 42.059 -0.003 0.000 1.119 102 L HN 0.242 nan 8.230 nan 0.000 0.464 103 E N 3.055 123.281 120.200 0.044 0.000 2.606 103 E HA 0.271 4.621 4.350 0.000 0.000 0.224 103 E C -0.522 176.127 176.600 0.080 0.000 0.930 103 E CA 0.147 56.593 56.400 0.076 0.000 1.125 103 E CB 1.031 30.780 29.700 0.081 0.000 1.123 103 E HN 0.557 nan 8.360 nan 0.000 0.522 104 M N -1.085 118.550 119.600 0.059 0.000 2.569 104 M HA 0.319 4.799 4.480 0.000 0.000 0.279 104 M C 0.796 177.121 176.300 0.040 0.000 1.253 104 M CA -0.575 54.761 55.300 0.060 0.000 0.867 104 M CB 1.836 34.471 32.600 0.059 0.000 1.727 104 M HN 0.016 nan 8.290 nan 0.000 0.467 105 G N 0.206 109.030 108.800 0.040 0.000 2.422 105 G HA2 -0.108 3.852 3.960 0.000 0.000 0.218 105 G HA3 -0.108 3.852 3.960 0.000 0.000 0.218 105 G C 1.307 176.219 174.900 0.021 0.000 1.146 105 G CA 1.306 46.422 45.100 0.027 0.000 0.769 105 G HN 0.826 nan 8.290 nan 0.000 0.547 106 A N 0.888 123.723 122.820 0.025 0.000 1.972 106 A HA -0.029 4.291 4.320 0.000 0.000 0.219 106 A C 2.165 179.753 177.584 0.008 0.000 1.169 106 A CA 1.886 53.935 52.037 0.020 0.000 0.635 106 A CB -0.330 18.687 19.000 0.028 0.000 0.810 106 A HN 0.489 nan 8.150 nan 0.000 0.446 107 E N -0.234 119.966 120.200 0.001 0.000 2.072 107 E HA -0.086 4.264 4.350 0.000 0.000 0.191 107 E C 2.303 178.872 176.600 -0.053 0.000 0.985 107 E CA 0.897 57.266 56.400 -0.051 0.000 0.801 107 E CB -0.284 29.373 29.700 -0.072 0.000 0.750 107 E HN 0.620 nan 8.360 nan 0.000 0.452 108 A N 1.490 124.301 122.820 -0.015 0.000 1.930 108 A HA -0.152 4.168 4.320 0.000 0.000 0.217 108 A C 2.062 179.656 177.584 0.017 0.000 1.175 108 A CA 1.063 53.104 52.037 0.006 0.000 0.627 108 A CB -0.299 18.712 19.000 0.017 0.000 0.815 108 A HN 0.054 nan 8.150 nan 0.000 0.443 109 R N -0.721 119.786 120.500 0.012 0.000 2.115 109 R HA -0.096 4.245 4.340 0.000 0.000 0.230 109 R C 2.429 178.742 176.300 0.022 0.000 1.111 109 R CA 1.388 57.499 56.100 0.018 0.000 0.976 109 R CB -0.245 30.064 30.300 0.015 0.000 0.870 109 R HN 0.673 nan 8.270 nan 0.000 0.445 110 Q N 0.010 119.815 119.800 0.008 0.000 2.050 110 Q HA -0.141 4.200 4.340 0.000 0.000 0.202 110 Q C 2.217 178.243 176.000 0.042 0.000 0.980 110 Q CA 1.640 57.448 55.803 0.009 0.000 0.840 110 Q CB -0.038 28.678 28.738 -0.037 0.000 0.898 110 Q HN 0.169 nan 8.270 nan 0.000 0.424 111 V N 1.076 121.014 119.914 0.040 0.000 2.287 111 V HA -0.313 3.808 4.120 0.000 0.000 0.248 111 V C 2.319 178.492 176.094 0.133 0.000 1.053 111 V CA 1.940 64.324 62.300 0.140 0.000 1.027 111 V CB -1.103 30.805 31.823 0.142 0.000 0.646 111 V HN 0.413 nan 8.190 nan 0.000 0.447 112 A N -0.804 122.068 122.820 0.087 0.000 1.940 112 A HA -0.330 3.990 4.320 0.000 0.000 0.219 112 A C 2.276 179.898 177.584 0.064 0.000 1.176 112 A CA 2.285 54.365 52.037 0.072 0.000 0.631 112 A CB -0.565 18.464 19.000 0.048 0.000 0.814 112 A HN 0.640 nan 8.150 nan 0.000 0.446 113 Q N -0.886 118.950 119.800 0.059 0.000 2.046 113 Q HA -0.144 4.197 4.340 0.000 0.000 0.200 113 Q C 2.088 178.127 176.000 0.064 0.000 0.975 113 Q CA 1.800 57.634 55.803 0.052 0.000 0.836 113 Q CB -0.197 28.568 28.738 0.045 0.000 0.896 113 Q HN 0.699 nan 8.270 nan 0.000 0.428 114 M N 0.111 119.766 119.600 0.092 0.000 2.213 114 M HA -0.148 4.332 4.480 0.000 0.000 0.263 114 M C 2.029 178.378 176.300 0.082 0.000 1.062 114 M CA 1.049 56.411 55.300 0.105 0.000 1.105 114 M CB -0.039 32.670 32.600 0.182 0.000 1.385 114 M HN 0.274 nan 8.290 nan 0.000 0.417 115 L N -0.409 120.865 121.223 0.086 0.000 2.072 115 L HA -0.201 4.139 4.340 0.000 0.000 0.205 115 L C 2.688 179.585 176.870 0.044 0.000 1.079 115 L CA 1.287 56.165 54.840 0.063 0.000 0.752 115 L CB -0.695 41.410 42.059 0.075 0.000 0.906 115 L HN 0.411 nan 8.230 nan 0.000 0.436 116 Q N 0.848 120.674 119.800 0.043 0.000 2.084 116 Q HA -0.240 4.100 4.340 0.000 0.000 0.202 116 Q C 1.898 177.914 176.000 0.027 0.000 0.978 116 Q CA 1.951 57.773 55.803 0.031 0.000 0.844 116 Q CB 0.027 28.783 28.738 0.029 0.000 0.898 116 Q HN 0.677 nan 8.270 nan 0.000 0.426 117 E N -0.560 119.659 120.200 0.031 0.000 2.418 117 E HA -0.149 4.201 4.350 0.000 0.000 0.197 117 E C 1.352 177.964 176.600 0.020 0.000 1.026 117 E CA 0.481 56.896 56.400 0.025 0.000 0.862 117 E CB -0.002 29.716 29.700 0.030 0.000 0.799 117 E HN 0.246 nan 8.360 nan 0.000 0.518 118 R N 0.251 120.763 120.500 0.020 0.000 2.362 118 R HA 0.173 4.513 4.340 0.000 0.000 0.227 118 R C -0.151 176.155 176.300 0.009 0.000 0.905 118 R CA 0.333 56.440 56.100 0.011 0.000 1.067 118 R CB 0.539 30.842 30.300 0.006 0.000 1.078 118 R HN -0.006 nan 8.270 nan 0.000 0.516 119 S N 0.543 116.250 115.700 0.013 0.000 3.748 119 S HA -0.131 4.339 4.470 0.000 0.000 0.329 119 S C -0.307 174.299 174.600 0.010 0.000 1.104 119 S CA 0.417 58.623 58.200 0.010 0.000 0.954 119 S CB -1.258 61.946 63.200 0.007 0.000 0.910 119 S HN 0.302 nan 8.310 nan 0.000 0.494 120 L N 1.904 123.136 121.223 0.015 0.000 2.313 120 L HA 0.349 4.689 4.340 0.000 0.000 0.273 120 L C -1.906 174.978 176.870 0.022 0.000 1.028 120 L CA -1.724 53.125 54.840 0.016 0.000 0.871 120 L CB 1.059 43.129 42.059 0.018 0.000 1.242 120 L HN -0.062 nan 8.230 nan 0.000 0.434 121 P HA 0.147 nan 4.420 nan 0.000 0.230 121 P C -0.711 176.604 177.300 0.025 0.000 1.791 121 P CA 0.063 63.174 63.100 0.018 0.000 1.020 121 P CB 0.013 31.718 31.700 0.009 0.000 1.977 122 L N 3.400 124.649 121.223 0.043 0.000 2.294 122 L HA 0.442 4.782 4.340 0.000 0.000 0.283 122 L C -2.237 174.705 176.870 0.121 0.000 1.015 122 L CA -2.501 52.379 54.840 0.067 0.000 0.831 122 L CB 1.770 43.865 42.059 0.060 0.000 1.217 122 L HN -0.048 nan 8.230 nan 0.000 0.420 123 P HA 0.185 nan 4.420 nan 0.000 0.270 123 P C -0.557 176.945 177.300 0.337 0.000 1.223 123 P CA -0.026 63.172 63.100 0.162 0.000 0.785 123 P CB 0.776 32.516 31.700 0.066 0.000 0.923 124 I N 1.710 122.436 120.570 0.260 0.000 2.392 124 I HA 0.298 4.468 4.170 0.000 0.000 0.295 124 I C 0.182 176.583 176.117 0.474 0.000 0.985 124 I CA -0.588 60.912 61.300 0.333 0.000 1.221 124 I CB 0.983 39.099 38.000 0.193 0.000 1.366 124 I HN 0.139 nan 8.210 nan 0.000 0.467 125 L N 6.690 128.227 121.223 0.523 0.000 2.283 125 L HA 0.615 4.955 4.340 0.000 0.000 0.281 125 L C 0.110 177.155 176.870 0.292 0.000 1.033 125 L CA -0.413 54.727 54.840 0.501 0.000 0.848 125 L CB 0.740 42.930 42.059 0.217 0.000 1.226 125 L HN 0.745 nan 8.230 nan 0.000 0.429 126 A N 3.539 126.475 122.820 0.193 0.000 2.363 126 A HA 0.600 4.920 4.320 0.000 0.000 0.270 126 A C 0.421 177.863 177.584 -0.236 0.000 1.121 126 A CA -0.053 52.007 52.037 0.038 0.000 0.800 126 A CB 0.721 19.739 19.000 0.030 0.000 1.052 126 A HN 0.797 nan 8.150 nan 0.000 0.493 127 G N 1.631 110.203 108.800 -0.380 0.000 2.356 127 G HA2 0.521 4.481 3.960 0.000 0.000 0.312 127 G HA3 0.521 4.481 3.960 0.000 0.000 0.312 127 G C -0.490 174.150 174.900 -0.433 0.000 1.096 127 G CA -0.455 44.040 45.100 -1.007 0.000 0.950 127 G HN 0.650 nan 8.290 nan 0.000 0.428 128 L N 3.322 124.332 121.223 -0.354 0.000 2.297 128 L HA 0.399 4.739 4.340 0.000 0.000 0.277 128 L C 0.510 177.450 176.870 0.117 0.000 1.040 128 L CA -0.304 54.532 54.840 -0.006 0.000 0.867 128 L CB 0.730 42.842 42.059 0.087 0.000 1.244 128 L HN 0.841 nan 8.230 nan 0.000 0.433 129 E N 1.433 121.712 120.200 0.131 0.000 3.586 129 E HA 0.188 4.539 4.350 0.000 0.000 0.175 129 E C -0.461 176.285 176.600 0.243 0.000 0.980 129 E CA -0.371 56.131 56.400 0.169 0.000 1.391 129 E CB 0.853 30.604 29.700 0.084 0.000 1.101 129 E HN 0.477 nan 8.360 nan 0.000 0.440 130 T N -4.796 109.950 114.554 0.320 0.000 2.816 130 T HA 0.500 4.850 4.350 0.000 0.000 0.299 130 T C 1.137 176.016 174.700 0.299 0.000 1.230 130 T CA -0.288 61.941 62.100 0.215 0.000 1.007 130 T CB 1.165 70.103 68.868 0.116 0.000 1.289 130 T HN -0.016 nan 8.240 nan 0.000 0.508 131 G N 0.550 109.402 108.800 0.087 0.000 2.491 131 G HA2 -0.058 3.902 3.960 0.000 0.000 0.218 131 G HA3 -0.058 3.902 3.960 0.000 0.000 0.218 131 G C 1.704 176.774 174.900 0.283 0.000 1.180 131 G CA 1.250 46.445 45.100 0.157 0.000 0.774 131 G HN 1.292 nan 8.290 nan 0.000 0.562 132 A N 0.751 123.675 122.820 0.174 0.000 1.933 132 A HA 0.156 4.476 4.320 0.000 0.000 0.218 132 A C 2.724 180.452 177.584 0.240 0.000 1.175 132 A CA 2.112 54.259 52.037 0.184 0.000 0.628 132 A CB -1.066 17.989 19.000 0.092 0.000 0.814 132 A HN 0.606 nan 8.150 nan 0.000 0.444 133 G N -0.624 108.307 108.800 0.218 0.000 2.440 133 G HA2 -0.127 3.833 3.960 0.000 0.000 0.218 133 G HA3 -0.127 3.833 3.960 0.000 0.000 0.218 133 G C 1.493 176.522 174.900 0.215 0.000 1.154 133 G CA 1.309 46.523 45.100 0.189 0.000 0.767 133 G HN 0.330 nan 8.290 nan 0.000 0.552 134 V N -0.308 119.790 119.914 0.307 0.000 2.379 134 V HA -0.077 4.043 4.120 0.000 0.000 0.245 134 V C 2.281 178.507 176.094 0.220 0.000 1.044 134 V CA 1.336 63.780 62.300 0.239 0.000 1.036 134 V CB -0.515 31.498 31.823 0.317 0.000 0.664 134 V HN 0.611 nan 8.190 nan 0.000 0.453 135 W N 1.461 122.847 121.300 0.143 0.000 2.335 135 W HA -0.152 4.508 4.660 -0.000 0.000 0.311 135 W C 1.362 177.917 176.519 0.060 0.000 1.213 135 W CA 1.658 59.067 57.345 0.108 0.000 1.274 135 W CB -0.176 29.348 29.460 0.107 0.000 1.148 135 W HN 0.327 nan 8.180 nan 0.000 0.498 136 N N 0.536 119.412 118.700 0.293 0.000 2.327 136 N HA 0.100 4.840 4.740 0.000 0.000 0.231 136 N C 1.331 176.885 175.510 0.074 0.000 1.130 136 N CA 0.644 53.794 53.050 0.166 0.000 0.845 136 N CB 0.165 38.766 38.487 0.189 0.000 1.073 136 N HN 0.037 nan 8.380 nan 0.000 0.496 137 A N 1.511 124.353 122.820 0.037 0.000 1.873 137 A HA -0.232 4.088 4.320 0.000 0.000 0.218 137 A C 2.314 179.886 177.584 -0.019 0.000 1.193 137 A CA 1.425 53.464 52.037 0.003 0.000 0.629 137 A CB -0.436 18.540 19.000 -0.040 0.000 0.826 137 A HN 0.313 nan 8.150 nan 0.000 0.447 138 R N -0.348 120.125 120.500 -0.045 0.000 2.073 138 R HA -0.169 4.171 4.340 0.000 0.000 0.234 138 R C 2.126 178.413 176.300 -0.022 0.000 1.134 138 R CA 1.851 57.923 56.100 -0.046 0.000 0.952 138 R CB -0.327 29.934 30.300 -0.065 0.000 0.850 138 R HN 0.694 nan 8.270 nan 0.000 0.433 139 E N 0.097 120.295 120.200 -0.004 0.000 2.110 139 E HA -0.201 4.149 4.350 0.000 0.000 0.193 139 E C 2.016 178.623 176.600 0.012 0.000 0.988 139 E CA 1.562 57.968 56.400 0.010 0.000 0.804 139 E CB -0.084 29.635 29.700 0.032 0.000 0.745 139 E HN 0.430 nan 8.360 nan 0.000 0.458 140 I N 0.518 121.099 120.570 0.018 0.000 2.202 140 I HA -0.281 3.889 4.170 0.000 0.000 0.242 140 I C 2.411 178.531 176.117 0.005 0.000 1.091 140 I CA 1.103 62.414 61.300 0.017 0.000 1.368 140 I CB -0.173 37.842 38.000 0.025 0.000 1.058 140 I HN 0.149 nan 8.210 nan 0.000 0.410 141 M N 0.334 119.931 119.600 -0.005 0.000 2.460 141 M HA -0.149 4.331 4.480 0.000 0.000 0.263 141 M C 1.904 178.187 176.300 -0.028 0.000 1.071 141 M CA 1.240 56.530 55.300 -0.017 0.000 1.096 141 M CB -0.409 32.175 32.600 -0.026 0.000 1.408 141 M HN 0.323 nan 8.290 nan 0.000 0.463 142 E N 0.056 120.243 120.200 -0.022 0.000 2.427 142 E HA 0.049 4.399 4.350 0.000 0.000 0.196 142 E C 0.254 176.841 176.600 -0.022 0.000 1.028 142 E CA 0.115 56.500 56.400 -0.026 0.000 0.864 142 E CB -0.118 29.569 29.700 -0.021 0.000 0.813 142 E HN 0.189 nan 8.360 nan 0.000 0.514 143 V N 3.519 123.424 119.914 -0.014 0.000 2.540 143 V HA -0.044 4.076 4.120 0.000 0.000 0.297 143 V C -1.291 174.789 176.094 -0.023 0.000 1.024 143 V CA -0.764 61.530 62.300 -0.010 0.000 1.105 143 V CB 0.949 32.772 31.823 0.001 0.000 0.938 143 V HN 0.097 nan 8.190 nan 0.000 0.482 144 P HA -0.167 nan 4.420 nan 0.000 0.216 144 P C 1.236 178.506 177.300 -0.050 0.000 1.157 144 P CA 1.158 64.237 63.100 -0.036 0.000 0.880 144 P CB 0.253 31.938 31.700 -0.024 0.000 0.791 145 E N -1.181 119.002 120.200 -0.029 0.000 2.418 145 E HA -0.021 4.329 4.350 0.000 0.000 0.197 145 E C 0.231 176.804 176.600 -0.045 0.000 1.026 145 E CA 0.246 56.630 56.400 -0.027 0.000 0.862 145 E CB -0.561 29.148 29.700 0.015 0.000 0.799 145 E HN 0.059 nan 8.360 nan 0.000 0.518 146 V N 1.155 121.041 119.914 -0.047 0.000 2.415 146 V HA 0.194 4.314 4.120 0.000 0.000 0.267 146 V C 0.945 176.931 176.094 -0.180 0.000 1.042 146 V CA 0.469 62.740 62.300 -0.049 0.000 1.000 146 V CB 0.898 32.715 31.823 -0.010 0.000 1.015 146 V HN 0.229 nan 8.190 nan 0.000 0.478 147 A N 5.722 128.320 122.820 -0.370 0.000 2.035 147 A HA 0.318 4.638 4.320 0.000 0.000 0.208 147 A C 0.492 177.593 177.584 -0.804 0.000 1.206 147 A CA 0.196 51.731 52.037 -0.837 0.000 0.773 147 A CB 0.503 18.502 19.000 -1.669 0.000 0.878 147 A HN 0.714 nan 8.150 nan 0.000 0.469 148 W N -2.380 118.961 121.300 0.067 0.000 3.083 148 W HA 0.683 5.343 4.660 -0.000 0.000 0.333 148 W C -0.636 175.917 176.519 0.056 0.000 1.217 148 W CA -0.707 56.671 57.345 0.055 0.000 1.170 148 W CB 1.515 31.004 29.460 0.049 0.000 1.437 148 W HN 0.221 nan 8.180 nan 0.000 0.557 149 A N 1.568 124.574 122.820 0.310 0.000 2.520 149 A HA 0.810 5.130 4.320 0.000 0.000 0.298 149 A C -1.983 175.757 177.584 0.260 0.000 1.051 149 A CA -0.692 51.462 52.037 0.194 0.000 0.690 149 A CB 1.635 20.690 19.000 0.092 0.000 1.281 149 A HN 0.621 nan 8.150 nan 0.000 0.402 150 Y N -0.295 120.118 120.300 0.189 0.000 2.509 150 Y HA 0.813 5.363 4.550 0.000 0.000 0.341 150 Y C -1.020 175.027 175.900 0.245 0.000 1.038 150 Y CA -2.270 55.949 58.100 0.199 0.000 1.089 150 Y CB 1.103 39.634 38.460 0.118 0.000 1.241 150 Y HN 0.632 nan 8.280 nan 0.000 0.468 151 F N 2.728 122.867 119.950 0.314 0.000 2.404 151 F HA 0.748 5.275 4.527 -0.000 0.000 0.354 151 F C 0.073 176.014 175.800 0.234 0.000 1.122 151 F CA -1.683 56.423 58.000 0.176 0.000 1.080 151 F CB 1.259 40.334 39.000 0.126 0.000 1.131 151 F HN 0.846 nan 8.300 nan 0.000 0.471 152 G N 5.083 113.657 108.800 -0.377 0.000 2.607 152 G HA2 0.480 4.440 3.960 0.000 0.000 0.332 152 G HA3 0.480 4.440 3.960 0.000 0.000 0.332 152 G C 0.513 174.962 174.900 -0.753 0.000 1.046 152 G CA -0.045 44.850 45.100 -0.343 0.000 1.099 152 G HN 1.064 nan 8.290 nan 0.000 0.451 153 A N 2.339 124.611 122.820 -0.914 0.000 1.972 153 A HA -0.026 4.294 4.320 0.000 0.000 0.219 153 A C 2.212 179.706 177.584 -0.149 0.000 1.169 153 A CA 1.359 53.048 52.037 -0.580 0.000 0.635 153 A CB -0.060 18.776 19.000 -0.272 0.000 0.810 153 A HN 0.498 nan 8.150 nan 0.000 0.446 154 E N 0.706 120.821 120.200 -0.141 0.000 2.017 154 E HA -0.180 4.170 4.350 0.000 0.000 0.193 154 E C 1.407 177.999 176.600 -0.013 0.000 0.997 154 E CA 1.527 57.892 56.400 -0.058 0.000 0.804 154 E CB -0.552 29.102 29.700 -0.076 0.000 0.757 154 E HN 0.561 nan 8.360 nan 0.000 0.448 155 D N -0.408 119.985 120.400 -0.011 0.000 2.269 155 D HA -0.111 4.530 4.640 0.000 0.000 0.208 155 D C 1.794 178.137 176.300 0.072 0.000 0.963 155 D CA 0.445 54.462 54.000 0.029 0.000 0.864 155 D CB -0.299 40.528 40.800 0.044 0.000 0.936 155 D HN 0.204 nan 8.370 nan 0.000 0.505 156 Y N 1.656 121.937 120.300 -0.032 0.000 2.133 156 Y HA -0.244 4.306 4.550 -0.000 0.000 0.287 156 Y C 2.504 178.449 175.900 0.075 0.000 1.134 156 Y CA 2.332 60.470 58.100 0.064 0.000 1.133 156 Y CB -0.539 38.011 38.460 0.149 0.000 0.987 156 Y HN 0.034 nan 8.280 nan 0.000 0.502 157 T N -3.601 111.054 114.554 0.169 0.000 2.867 157 T HA -0.156 4.194 4.350 0.000 0.000 0.268 157 T C 1.795 176.486 174.700 -0.015 0.000 1.057 157 T CA 1.770 63.913 62.100 0.072 0.000 1.136 157 T CB -1.027 67.909 68.868 0.113 0.000 0.874 157 T HN 0.331 nan 8.240 nan 0.000 0.466 158 T N 1.750 116.300 114.554 -0.006 0.000 2.777 158 T HA -0.078 4.272 4.350 0.000 0.000 0.266 158 T C 1.737 176.411 174.700 -0.043 0.000 1.040 158 T CA 1.608 63.698 62.100 -0.017 0.000 1.141 158 T CB -0.684 68.182 68.868 -0.004 0.000 0.868 158 T HN 0.537 nan 8.240 nan 0.000 0.444 159 D N 0.407 120.767 120.400 -0.066 0.000 2.178 159 D HA -0.048 4.592 4.640 0.000 0.000 0.201 159 D C 1.584 177.805 176.300 -0.132 0.000 0.980 159 D CA 0.689 54.636 54.000 -0.088 0.000 0.842 159 D CB -0.156 40.592 40.800 -0.088 0.000 0.948 159 D HN 0.173 nan 8.370 nan 0.000 0.472 160 L N -0.769 120.336 121.223 -0.196 0.000 2.567 160 L HA 0.332 4.672 4.340 0.000 0.000 0.225 160 L C 1.642 178.455 176.870 -0.094 0.000 1.119 160 L CA 0.784 55.516 54.840 -0.179 0.000 0.871 160 L CB 0.166 42.063 42.059 -0.270 0.000 1.036 160 L HN 0.242 nan 8.230 nan 0.000 0.459 161 G N -0.951 107.809 108.800 -0.068 0.000 2.160 161 G HA2 -0.204 3.756 3.960 0.000 0.000 0.244 161 G HA3 -0.204 3.756 3.960 0.000 0.000 0.244 161 G C 0.609 175.496 174.900 -0.021 0.000 1.022 161 G CA 0.085 45.163 45.100 -0.037 0.000 0.741 161 G HN 0.619 nan 8.290 nan 0.000 0.508 162 G N -0.982 107.809 108.800 -0.014 0.000 2.702 162 G HA2 0.738 4.699 3.960 0.000 0.000 0.254 162 G HA3 0.738 4.699 3.960 0.000 0.000 0.254 162 G C -0.267 174.646 174.900 0.021 0.000 1.380 162 G CA -0.604 44.503 45.100 0.012 0.000 1.042 162 G HN 0.439 nan 8.290 nan 0.000 0.557 163 K N -0.190 120.231 120.400 0.035 0.000 2.498 163 K HA 0.380 4.700 4.320 0.000 0.000 0.254 163 K C -0.772 175.854 176.600 0.044 0.000 0.933 163 K CA -0.899 55.406 56.287 0.031 0.000 0.806 163 K CB 2.416 34.928 32.500 0.021 0.000 1.301 163 K HN 0.204 nan 8.250 nan 0.000 0.432 164 R N 1.373 121.894 120.500 0.036 0.000 2.441 164 R HA 0.270 4.610 4.340 0.000 0.000 0.284 164 R C 0.153 176.469 176.300 0.026 0.000 1.070 164 R CA -0.117 56.005 56.100 0.037 0.000 1.047 164 R CB 1.188 31.501 30.300 0.021 0.000 1.016 164 R HN 0.860 nan 8.270 nan 0.000 0.477 165 T N -1.075 113.496 114.554 0.028 0.000 2.916 165 T HA 0.414 4.764 4.350 0.000 0.000 0.292 165 T C -1.954 172.752 174.700 0.010 0.000 1.064 165 T CA -1.784 60.327 62.100 0.019 0.000 1.011 165 T CB 2.215 71.097 68.868 0.024 0.000 1.152 165 T HN 0.142 nan 8.240 nan 0.000 0.510 166 P HA 0.080 nan 4.420 nan 0.000 0.215 166 P C 1.840 179.134 177.300 -0.009 0.000 1.157 166 P CA 1.235 64.331 63.100 -0.006 0.000 0.863 166 P CB -0.390 31.306 31.700 -0.006 0.000 0.787 167 G N -0.960 107.840 108.800 -0.000 0.000 2.432 167 G HA2 -0.012 3.948 3.960 0.000 0.000 0.219 167 G HA3 -0.012 3.948 3.960 0.000 0.000 0.219 167 G C 1.203 176.108 174.900 0.008 0.000 1.135 167 G CA 0.808 45.909 45.100 0.001 0.000 0.767 167 G HN 0.483 nan 8.290 nan 0.000 0.550 168 G N -0.203 108.610 108.800 0.022 0.000 2.160 168 G HA2 -0.286 3.674 3.960 0.000 0.000 0.251 168 G HA3 -0.286 3.674 3.960 0.000 0.000 0.251 168 G C 1.110 176.045 174.900 0.059 0.000 1.008 168 G CA 0.527 45.653 45.100 0.043 0.000 0.724 168 G HN 0.462 nan 8.290 nan 0.000 0.514 169 L N 0.427 121.680 121.223 0.051 0.000 2.191 169 L HA -0.056 4.284 4.340 0.000 0.000 0.212 169 L C 2.872 179.792 176.870 0.083 0.000 1.103 169 L CA 1.700 56.574 54.840 0.057 0.000 0.769 169 L CB -0.250 41.836 42.059 0.044 0.000 0.908 169 L HN 0.583 nan 8.230 nan 0.000 0.438 170 E N 1.019 121.276 120.200 0.094 0.000 2.409 170 E HA -0.139 4.211 4.350 0.000 0.000 0.198 170 E C 1.375 178.093 176.600 0.197 0.000 1.024 170 E CA 1.577 58.054 56.400 0.127 0.000 0.861 170 E CB -0.106 29.663 29.700 0.115 0.000 0.788 170 E HN 0.466 nan 8.360 nan 0.000 0.521 171 V N -2.410 117.614 119.914 0.183 0.000 3.330 171 V HA 0.207 4.327 4.120 0.000 0.000 0.309 171 V C 1.688 177.831 176.094 0.082 0.000 1.481 171 V CA -0.179 62.247 62.300 0.210 0.000 1.068 171 V CB -0.065 31.962 31.823 0.340 0.000 0.935 171 V HN 0.053 nan 8.190 nan 0.000 0.453 172 L N 0.755 122.028 121.223 0.084 0.000 2.042 172 L HA -0.041 4.299 4.340 0.000 0.000 0.210 172 L C 2.303 179.176 176.870 0.005 0.000 1.076 172 L CA 2.780 57.642 54.840 0.037 0.000 0.749 172 L CB -0.940 41.152 42.059 0.055 0.000 0.893 172 L HN 0.569 nan 8.230 nan 0.000 0.432 173 Y N 0.129 120.391 120.300 -0.065 0.000 2.070 173 Y HA -0.305 4.245 4.550 0.000 0.000 0.280 173 Y C 2.387 178.169 175.900 -0.196 0.000 1.148 173 Y CA 2.401 60.451 58.100 -0.083 0.000 1.125 173 Y CB -0.653 37.799 38.460 -0.013 0.000 0.975 173 Y HN 0.237 nan 8.280 nan 0.000 0.492 174 A N 0.648 123.375 122.820 -0.155 0.000 1.902 174 A HA -0.189 4.131 4.320 0.000 0.000 0.217 174 A C 2.402 179.431 177.584 -0.926 0.000 1.181 174 A CA 1.738 53.416 52.037 -0.597 0.000 0.623 174 A CB -0.819 17.582 19.000 -0.999 0.000 0.818 174 A HN 0.543 nan 8.150 nan 0.000 0.443 175 R N -0.175 119.795 120.500 -0.883 0.000 2.081 175 R HA -0.103 4.237 4.340 0.000 0.000 0.235 175 R C 2.343 178.507 176.300 -0.228 0.000 1.131 175 R CA 1.720 57.443 56.100 -0.630 0.000 0.960 175 R CB -0.253 29.927 30.300 -0.201 0.000 0.856 175 R HN 0.560 nan 8.270 nan 0.000 0.436 176 S N 0.422 115.983 115.700 -0.232 0.000 2.387 176 S HA -0.160 4.310 4.470 0.000 0.000 0.226 176 S C 1.764 176.199 174.600 -0.274 0.000 1.026 176 S CA 0.968 59.058 58.200 -0.183 0.000 0.972 176 S CB -0.079 63.022 63.200 -0.165 0.000 0.814 176 S HN 0.403 nan 8.310 nan 0.000 0.477 177 Q N 0.888 120.446 119.800 -0.403 0.000 2.083 177 Q HA -0.062 4.279 4.340 0.000 0.000 0.198 177 Q C 2.037 177.855 176.000 -0.303 0.000 0.969 177 Q CA 1.176 56.738 55.803 -0.401 0.000 0.838 177 Q CB -0.124 28.291 28.738 -0.539 0.000 0.900 177 Q HN 0.341 nan 8.270 nan 0.000 0.436 178 V N 0.970 120.701 119.914 -0.306 0.000 2.343 178 V HA -0.287 3.833 4.120 0.000 0.000 0.247 178 V C 2.336 178.287 176.094 -0.239 0.000 1.051 178 V CA 1.828 64.007 62.300 -0.203 0.000 1.036 178 V CB -1.009 30.745 31.823 -0.115 0.000 0.654 178 V HN 0.535 nan 8.190 nan 0.000 0.451 179 A N -0.285 122.327 122.820 -0.345 0.000 1.902 179 A HA -0.198 4.122 4.320 0.000 0.000 0.217 179 A C 2.152 179.565 177.584 -0.284 0.000 1.181 179 A CA 2.128 53.871 52.037 -0.490 0.000 0.623 179 A CB -0.537 18.138 19.000 -0.542 0.000 0.818 179 A HN 0.465 nan 8.150 nan 0.000 0.443 180 L N -0.311 120.777 121.223 -0.224 0.000 2.027 180 L HA 0.035 4.375 4.340 0.000 0.000 0.206 180 L C 2.616 179.396 176.870 -0.151 0.000 1.074 180 L CA 2.218 56.956 54.840 -0.171 0.000 0.745 180 L CB -0.899 41.058 42.059 -0.170 0.000 0.898 180 L HN 0.308 nan 8.230 nan 0.000 0.433 181 A N -0.376 122.349 122.820 -0.159 0.000 1.972 181 A HA -0.086 4.234 4.320 0.000 0.000 0.219 181 A C 2.436 179.957 177.584 -0.106 0.000 1.169 181 A CA 1.741 53.703 52.037 -0.125 0.000 0.635 181 A CB -1.121 17.806 19.000 -0.122 0.000 0.810 181 A HN 0.597 nan 8.150 nan 0.000 0.446 182 A N -0.066 122.680 122.820 -0.123 0.000 1.930 182 A HA -0.114 4.206 4.320 0.000 0.000 0.217 182 A C 2.161 179.691 177.584 -0.090 0.000 1.175 182 A CA 2.014 53.991 52.037 -0.100 0.000 0.627 182 A CB -0.410 18.514 19.000 -0.126 0.000 0.815 182 A HN 0.490 nan 8.150 nan 0.000 0.443 183 R N 0.306 120.744 120.500 -0.103 0.000 2.081 183 R HA 0.004 4.344 4.340 0.000 0.000 0.235 183 R C 1.681 177.941 176.300 -0.066 0.000 1.131 183 R CA 1.722 57.775 56.100 -0.079 0.000 0.960 183 R CB -0.887 29.363 30.300 -0.083 0.000 0.856 183 R HN 0.477 nan 8.270 nan 0.000 0.436 184 L N 0.173 121.352 121.223 -0.073 0.000 2.376 184 L HA 0.005 4.345 4.340 0.000 0.000 0.219 184 L C 1.564 178.400 176.870 -0.055 0.000 1.133 184 L CA 1.536 56.339 54.840 -0.062 0.000 0.816 184 L CB -0.358 41.660 42.059 -0.068 0.000 0.933 184 L HN 0.430 nan 8.230 nan 0.000 0.449 185 T N -4.967 109.552 114.554 -0.058 0.000 3.054 185 T HA 0.294 4.644 4.350 0.000 0.000 0.255 185 T C 1.363 176.029 174.700 -0.057 0.000 1.035 185 T CA 0.350 62.418 62.100 -0.054 0.000 0.941 185 T CB 0.810 69.647 68.868 -0.053 0.000 1.026 185 T HN 0.339 nan 8.240 nan 0.000 0.533 186 G N 1.009 109.776 108.800 -0.056 0.000 2.143 186 G HA2 -0.210 3.750 3.960 0.000 0.000 0.248 186 G HA3 -0.210 3.750 3.960 0.000 0.000 0.248 186 G C -0.030 174.828 174.900 -0.070 0.000 0.991 186 G CA 0.065 45.131 45.100 -0.056 0.000 0.689 186 G HN 0.702 nan 8.290 nan 0.000 0.522 187 V N 0.591 120.465 119.914 -0.066 0.000 2.539 187 V HA 0.761 4.881 4.120 0.000 0.000 0.292 187 V C 0.905 176.990 176.094 -0.015 0.000 1.045 187 V CA -0.311 61.949 62.300 -0.067 0.000 0.945 187 V CB 1.695 33.488 31.823 -0.051 0.000 0.993 187 V HN 1.073 nan 8.190 nan 0.000 0.464 188 A N 3.787 126.631 122.820 0.040 0.000 2.409 188 A HA 0.719 5.039 4.320 0.000 0.000 0.267 188 A C 0.384 178.065 177.584 0.162 0.000 1.127 188 A CA 0.015 52.134 52.037 0.137 0.000 0.795 188 A CB 0.268 19.449 19.000 0.301 0.000 1.061 188 A HN 1.279 nan 8.150 nan 0.000 0.502 189 A N 3.191 126.061 122.820 0.083 0.000 2.274 189 A HA 0.639 4.959 4.320 0.000 0.000 0.309 189 A C -0.368 177.388 177.584 0.287 0.000 1.226 189 A CA -0.417 51.675 52.037 0.091 0.000 0.853 189 A CB 0.188 19.023 19.000 -0.275 0.000 1.146 189 A HN 0.817 nan 8.150 nan 0.000 0.518 190 L N 2.391 123.847 121.223 0.388 0.000 2.296 190 L HA 0.327 4.667 4.340 0.000 0.000 0.286 190 L C -0.138 176.892 176.870 0.267 0.000 1.023 190 L CA -0.853 54.152 54.840 0.274 0.000 0.812 190 L CB 1.496 43.655 42.059 0.168 0.000 1.223 190 L HN 0.710 nan 8.230 nan 0.000 0.421 191 D N 2.614 122.977 120.400 -0.062 0.000 2.357 191 D HA 0.208 4.848 4.640 0.000 0.000 0.242 191 D C 0.238 176.401 176.300 -0.228 0.000 1.153 191 D CA -0.301 53.416 54.000 -0.470 0.000 0.918 191 D CB 0.892 41.406 40.800 -0.478 0.000 1.181 191 D HN 0.388 nan 8.370 nan 0.000 0.435 192 I N -0.821 119.607 120.570 -0.237 0.000 3.045 192 I HA 0.079 4.249 4.170 0.000 0.000 0.288 192 I C 0.054 176.077 176.117 -0.158 0.000 1.238 192 I CA -0.749 60.447 61.300 -0.173 0.000 1.396 192 I CB 0.273 38.177 38.000 -0.160 0.000 1.355 192 I HN -0.043 nan 8.210 nan 0.000 0.601 193 V N 5.302 125.124 119.914 -0.153 0.000 2.881 193 V HA 0.158 4.278 4.120 0.000 0.000 0.303 193 V C 0.323 176.376 176.094 -0.067 0.000 1.070 193 V CA -0.355 61.883 62.300 -0.103 0.000 1.074 193 V CB 1.562 33.286 31.823 -0.165 0.000 1.012 193 V HN 0.569 nan 8.190 nan 0.000 0.482 194 V N 3.892 123.822 119.914 0.026 0.000 2.350 194 V HA 0.213 4.333 4.120 0.000 0.000 0.285 194 V C 1.036 177.165 176.094 0.058 0.000 1.014 194 V CA 0.241 62.570 62.300 0.048 0.000 0.831 194 V CB 1.360 33.282 31.823 0.165 0.000 1.000 194 V HN 1.116 nan 8.190 nan 0.000 0.433 195 T N 1.730 116.287 114.554 0.006 0.000 2.985 195 T HA 0.109 4.459 4.350 0.000 0.000 0.266 195 T C 0.943 175.643 174.700 0.001 0.000 1.076 195 T CA 0.697 62.794 62.100 -0.006 0.000 1.135 195 T CB 0.116 68.969 68.868 -0.024 0.000 0.890 195 T HN 0.769 nan 8.240 nan 0.000 0.480 196 A N 1.255 124.081 122.820 0.009 0.000 2.451 196 A HA 0.599 4.919 4.320 0.000 0.000 0.266 196 A C 0.957 178.532 177.584 -0.015 0.000 1.119 196 A CA -0.400 51.636 52.037 -0.001 0.000 0.786 196 A CB -0.197 18.807 19.000 0.006 0.000 1.061 196 A HN 0.567 nan 8.150 nan 0.000 0.503 197 L N 1.910 123.100 121.223 -0.056 0.000 2.701 197 L HA 0.073 4.413 4.340 0.000 0.000 0.238 197 L C 1.562 178.340 176.870 -0.154 0.000 1.106 197 L CA 0.675 55.430 54.840 -0.143 0.000 0.898 197 L CB -0.176 41.776 42.059 -0.178 0.000 1.188 197 L HN 0.947 nan 8.230 nan 0.000 0.508 198 N N -0.326 118.324 118.700 -0.084 0.000 2.383 198 N HA -0.025 4.715 4.740 0.000 0.000 0.192 198 N C -0.717 174.764 175.510 -0.048 0.000 1.141 198 N CA -0.052 52.958 53.050 -0.067 0.000 0.851 198 N CB 0.111 38.574 38.487 -0.040 0.000 0.976 198 N HN 0.216 nan 8.380 nan 0.000 0.465 199 D N -1.167 119.209 120.400 -0.041 0.000 2.613 199 D HA 0.104 4.744 4.640 0.000 0.000 0.230 199 D C -2.336 173.972 176.300 0.013 0.000 1.365 199 D CA -1.778 52.214 54.000 -0.012 0.000 0.976 199 D CB 1.495 42.296 40.800 0.002 0.000 1.415 199 D HN -0.101 nan 8.370 nan 0.000 0.589 200 P HA -0.135 nan 4.420 nan 0.000 0.223 200 P C 1.005 178.372 177.300 0.113 0.000 1.151 200 P CA 0.769 63.902 63.100 0.054 0.000 0.787 200 P CB 0.720 32.435 31.700 0.024 0.000 0.788 201 E N 0.428 120.671 120.200 0.071 0.000 2.106 201 E HA -0.097 4.253 4.350 0.000 0.000 0.192 201 E C 1.895 178.525 176.600 0.050 0.000 0.984 201 E CA 1.583 58.021 56.400 0.064 0.000 0.806 201 E CB -1.207 28.516 29.700 0.039 0.000 0.750 201 E HN 0.080 nan 8.360 nan 0.000 0.458 202 T N 0.040 114.624 114.554 0.050 0.000 2.821 202 T HA -0.095 4.256 4.350 0.000 0.000 0.267 202 T C 1.445 176.159 174.700 0.023 0.000 1.046 202 T CA 1.194 63.309 62.100 0.025 0.000 1.139 202 T CB -0.465 68.419 68.868 0.027 0.000 0.871 202 T HN 0.253 nan 8.240 nan 0.000 0.454 203 F N 1.941 121.859 119.950 -0.053 0.000 2.186 203 F HA 0.010 4.538 4.527 0.000 0.000 0.299 203 F C 2.473 178.203 175.800 -0.116 0.000 1.090 203 F CA 1.018 58.980 58.000 -0.063 0.000 1.307 203 F CB -0.030 38.948 39.000 -0.036 0.000 1.019 203 F HN -0.100 nan 8.300 nan 0.000 0.489 204 R N 0.212 120.762 120.500 0.084 0.000 2.073 204 R HA -0.160 4.180 4.340 0.000 0.000 0.234 204 R C 2.429 178.512 176.300 -0.362 0.000 1.134 204 R CA 1.352 57.385 56.100 -0.111 0.000 0.952 204 R CB -1.056 29.317 30.300 0.122 0.000 0.850 204 R HN 0.394 nan 8.270 nan 0.000 0.433 205 A N 1.144 123.854 122.820 -0.184 0.000 1.933 205 A HA -0.212 4.108 4.320 0.000 0.000 0.218 205 A C 1.930 179.368 177.584 -0.242 0.000 1.175 205 A CA 1.645 53.578 52.037 -0.172 0.000 0.628 205 A CB -0.478 18.470 19.000 -0.086 0.000 0.814 205 A HN 0.294 nan 8.150 nan 0.000 0.444 206 D N -0.143 120.083 120.400 -0.289 0.000 2.097 206 D HA -0.062 4.578 4.640 0.000 0.000 0.197 206 D C 2.217 178.288 176.300 -0.383 0.000 0.984 206 D CA 1.315 55.129 54.000 -0.309 0.000 0.826 206 D CB -0.059 40.534 40.800 -0.345 0.000 0.973 206 D HN 0.333 nan 8.370 nan 0.000 0.460 207 A N 1.053 123.516 122.820 -0.595 0.000 1.940 207 A HA -0.217 4.103 4.320 0.000 0.000 0.219 207 A C 2.094 179.398 177.584 -0.466 0.000 1.176 207 A CA 1.861 53.602 52.037 -0.492 0.000 0.631 207 A CB -0.650 17.961 19.000 -0.648 0.000 0.814 207 A HN 0.367 nan 8.150 nan 0.000 0.446 208 E N -0.350 119.484 120.200 -0.610 0.000 2.085 208 E HA -0.273 4.077 4.350 0.000 0.000 0.194 208 E C 2.178 178.690 176.600 -0.146 0.000 0.994 208 E CA 1.553 57.753 56.400 -0.333 0.000 0.801 208 E CB -0.173 29.389 29.700 -0.230 0.000 0.743 208 E HN 0.773 nan 8.360 nan 0.000 0.453 209 Q N -0.532 119.188 119.800 -0.134 0.000 2.050 209 Q HA -0.121 4.219 4.340 0.000 0.000 0.202 209 Q C 2.272 178.277 176.000 0.008 0.000 0.980 209 Q CA 1.296 57.066 55.803 -0.055 0.000 0.840 209 Q CB -0.261 28.439 28.738 -0.065 0.000 0.898 209 Q HN 0.425 nan 8.270 nan 0.000 0.424 210 G N 0.925 109.730 108.800 0.008 0.000 2.418 210 G HA2 -0.312 3.648 3.960 0.000 0.000 0.217 210 G HA3 -0.312 3.648 3.960 0.000 0.000 0.217 210 G C 1.483 176.598 174.900 0.360 0.000 1.158 210 G CA 0.947 46.132 45.100 0.142 0.000 0.771 210 G HN 0.140 nan 8.290 nan 0.000 0.545 211 R N 1.169 121.774 120.500 0.175 0.000 2.073 211 R HA 0.088 4.428 4.340 0.000 0.000 0.234 211 R C 2.778 179.142 176.300 0.107 0.000 1.134 211 R CA 1.877 58.023 56.100 0.075 0.000 0.952 211 R CB -0.962 29.172 30.300 -0.278 0.000 0.850 211 R HN 0.231 nan 8.270 nan 0.000 0.433 212 A N 0.355 123.211 122.820 0.060 0.000 1.940 212 A HA -0.113 4.207 4.320 0.000 0.000 0.219 212 A C 2.139 179.767 177.584 0.073 0.000 1.176 212 A CA 1.591 53.658 52.037 0.051 0.000 0.631 212 A CB -0.612 18.404 19.000 0.027 0.000 0.814 212 A HN 0.380 nan 8.150 nan 0.000 0.446 213 L N -1.543 119.757 121.223 0.129 0.000 2.552 213 L HA 0.160 4.500 4.340 0.000 0.000 0.227 213 L C 1.644 178.560 176.870 0.077 0.000 1.146 213 L CA 0.603 55.517 54.840 0.123 0.000 0.858 213 L CB -0.115 42.075 42.059 0.218 0.000 0.969 213 L HN 0.617 nan 8.230 nan 0.000 0.451 214 G N -1.939 106.931 108.800 0.117 0.000 2.148 214 G HA2 -0.273 3.687 3.960 0.000 0.000 0.203 214 G HA3 -0.273 3.687 3.960 0.000 0.000 0.203 214 G C -0.055 174.858 174.900 0.022 0.000 0.993 214 G CA -0.681 44.441 45.100 0.037 0.000 0.661 214 G HN 0.152 nan 8.290 nan 0.000 0.518 215 Y N 1.342 121.752 120.300 0.183 0.000 2.397 215 Y HA 0.386 4.936 4.550 -0.000 0.000 0.335 215 Y C 1.841 177.921 175.900 0.301 0.000 1.213 215 Y CA 0.739 58.956 58.100 0.195 0.000 1.391 215 Y CB 1.453 40.023 38.460 0.185 0.000 1.293 215 Y HN 0.268 nan 8.280 nan 0.000 0.557 216 S N -0.323 115.536 115.700 0.264 0.000 2.539 216 S HA 0.528 4.998 4.470 0.000 0.000 0.221 216 S C 0.477 175.113 174.600 0.060 0.000 0.987 216 S CA 0.194 58.553 58.200 0.264 0.000 0.929 216 S CB 0.116 63.419 63.200 0.171 0.000 0.832 216 S HN 0.880 nan 8.310 nan 0.000 0.492 217 G N 0.233 108.818 108.800 -0.359 0.000 2.608 217 G HA2 0.587 4.547 3.960 0.000 0.000 0.291 217 G HA3 0.587 4.547 3.960 0.000 0.000 0.291 217 G C -2.193 172.213 174.900 -0.824 0.000 1.425 217 G CA -0.873 43.851 45.100 -0.627 0.000 0.787 217 G HN 0.239 nan 8.290 nan 0.000 0.484 218 K N 0.082 120.159 120.400 -0.538 0.000 2.501 218 K HA 0.544 4.864 4.320 0.000 0.000 0.252 218 K C -0.578 175.985 176.600 -0.061 0.000 0.934 218 K CA -0.781 55.330 56.287 -0.293 0.000 0.797 218 K CB 1.864 34.231 32.500 -0.221 0.000 1.270 218 K HN 0.433 nan 8.250 nan 0.000 0.431 219 L N 3.112 124.318 121.223 -0.029 0.000 2.426 219 L HA 0.272 4.613 4.340 0.000 0.000 0.271 219 L C -0.426 176.514 176.870 0.116 0.000 1.169 219 L CA -0.609 54.261 54.840 0.050 0.000 0.836 219 L CB 0.639 42.677 42.059 -0.034 0.000 1.112 219 L HN 0.617 nan 8.230 nan 0.000 0.465 220 C N 3.669 123.068 119.300 0.165 0.000 2.498 220 C HA 0.434 4.894 4.460 0.000 0.000 0.316 220 C C 1.134 176.215 174.990 0.152 0.000 1.209 220 C CA -0.709 58.396 59.018 0.145 0.000 1.518 220 C CB 1.230 29.014 27.740 0.072 0.000 2.147 220 C HN 0.867 nan 8.230 nan 0.000 0.483 221 I N -0.855 119.771 120.570 0.094 0.000 4.081 221 I HA 0.349 4.519 4.170 0.000 0.000 0.333 221 I C 0.159 176.336 176.117 0.099 0.000 1.413 221 I CA 0.497 61.843 61.300 0.077 0.000 1.110 221 I CB -0.055 37.944 38.000 -0.002 0.000 1.082 221 I HN 0.679 nan 8.210 nan 0.000 0.402 222 H N 1.833 120.880 119.070 -0.038 0.000 2.966 222 H HA 0.324 4.880 4.556 0.000 0.000 0.347 222 H C -2.603 172.668 175.328 -0.097 0.000 1.048 222 H CA -1.218 54.792 56.048 -0.063 0.000 1.295 222 H CB 2.786 32.501 29.762 -0.077 0.000 1.744 222 H HN -0.228 nan 8.280 nan 0.000 0.513 223 P HA -0.164 nan 4.420 nan 0.000 0.217 223 P C 1.135 178.419 177.300 -0.028 0.000 1.148 223 P CA 2.184 65.209 63.100 -0.126 0.000 0.834 223 P CB 0.113 31.696 31.700 -0.195 0.000 0.783 224 A N -0.603 122.337 122.820 0.199 0.000 2.067 224 A HA -0.224 4.096 4.320 0.000 0.000 0.219 224 A C 2.108 179.602 177.584 -0.151 0.000 1.158 224 A CA 1.297 53.377 52.037 0.072 0.000 0.661 224 A CB -1.002 18.064 19.000 0.109 0.000 0.801 224 A HN 0.260 nan 8.150 nan 0.000 0.452 225 Q N -0.511 119.143 119.800 -0.243 0.000 2.297 225 Q HA -0.038 4.302 4.340 0.000 0.000 0.204 225 Q C 1.933 177.679 176.000 -0.423 0.000 0.962 225 Q CA 1.021 56.426 55.803 -0.663 0.000 0.879 225 Q CB -0.241 28.036 28.738 -0.768 0.000 0.947 225 Q HN 0.513 nan 8.270 nan 0.000 0.462 226 V N 1.207 120.973 119.914 -0.246 0.000 2.287 226 V HA -0.323 3.797 4.120 0.000 0.000 0.248 226 V C 2.316 178.150 176.094 -0.433 0.000 1.053 226 V CA 2.089 64.215 62.300 -0.291 0.000 1.027 226 V CB -0.966 30.701 31.823 -0.260 0.000 0.646 226 V HN 0.415 nan 8.190 nan 0.000 0.447 227 A N -0.460 122.200 122.820 -0.267 0.000 1.930 227 A HA -0.116 4.204 4.320 0.000 0.000 0.217 227 A C 2.213 179.799 177.584 0.003 0.000 1.175 227 A CA 1.642 53.593 52.037 -0.144 0.000 0.627 227 A CB -0.507 18.459 19.000 -0.058 0.000 0.815 227 A HN 0.511 nan 8.150 nan 0.000 0.443 228 L N -0.834 120.389 121.223 0.000 0.000 2.046 228 L HA -0.194 4.146 4.340 0.000 0.000 0.208 228 L C 3.100 180.267 176.870 0.495 0.000 1.077 228 L CA 1.050 56.013 54.840 0.205 0.000 0.747 228 L CB -0.612 41.491 42.059 0.073 0.000 0.896 228 L HN 0.442 nan 8.230 nan 0.000 0.432 229 A N -0.642 122.455 122.820 0.462 0.000 1.902 229 A HA -0.238 4.082 4.320 0.000 0.000 0.217 229 A C 1.991 179.983 177.584 0.680 0.000 1.181 229 A CA 1.505 53.959 52.037 0.695 0.000 0.623 229 A CB -1.001 18.308 19.000 0.514 0.000 0.818 229 A HN 0.512 nan 8.150 nan 0.000 0.443 230 H N -0.886 118.372 119.070 0.313 0.000 2.489 230 H HA -0.062 4.494 4.556 0.000 0.000 0.293 230 H C 1.812 177.220 175.328 0.133 0.000 1.066 230 H CA 0.919 57.094 56.048 0.212 0.000 1.305 230 H CB 0.161 29.998 29.762 0.126 0.000 1.386 230 H HN 0.638 nan 8.280 nan 0.000 0.551 231 E N 0.064 120.399 120.200 0.225 0.000 2.216 231 E HA -0.119 4.231 4.350 0.000 0.000 0.192 231 E C 0.842 177.240 176.600 -0.337 0.000 0.988 231 E CA 0.738 57.089 56.400 -0.082 0.000 0.834 231 E CB 0.271 29.854 29.700 -0.195 0.000 0.772 231 E HN 0.601 nan 8.360 nan 0.000 0.479 232 Y N -1.527 118.786 120.300 0.022 0.000 2.524 232 Y HA 0.159 4.709 4.550 0.000 0.000 0.270 232 Y C 0.455 176.086 175.900 -0.448 0.000 1.094 232 Y CA -0.032 57.908 58.100 -0.266 0.000 1.276 232 Y CB 0.605 38.788 38.460 -0.461 0.000 1.130 232 Y HN -0.147 nan 8.280 nan 0.000 0.536 233 F N -0.134 119.959 119.950 0.239 0.000 2.538 233 F HA 0.685 5.212 4.527 -0.000 0.000 0.325 233 F C 0.702 176.561 175.800 0.099 0.000 1.066 233 F CA -0.684 57.418 58.000 0.171 0.000 0.946 233 F CB 1.754 40.872 39.000 0.197 0.000 1.199 233 F HN 0.018 nan 8.300 nan 0.000 0.473 234 G N 0.000 108.952 108.800 0.253 0.000 5.446 234 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 234 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 234 G CA 0.000 45.176 45.100 0.126 0.000 0.502 234 G HN 0.000 nan 8.290 nan 0.000 0.925