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 2hwj_1_E DATA FIRST_RESID 7 DATA SEQUENCE PRLSRIAIDK LRPTQIAVGF REVELKRKEW RETXXXXXXX XXXNHIVPVV DATA SEQUENCE AGPKDRAYLI DHHHLVLALS KEGVEHVLTS EVAKFSHLGK DEFWSVXDHR DATA SEQUENCE NLIYPFDAQG LRRQSGDIPK NIHDLEDDPF RSLAGALRXA GGYAKVIIPF DATA SEQUENCE SEFGWADFLR RRIDRDLLSD SFDDALAEAX KLAKSREARH LPGWCGVE 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.295 177.300 -0.008 0.000 1.155 7 P CA 0.000 63.096 63.100 -0.006 0.000 0.800 7 P CB 0.000 31.697 31.700 -0.004 0.000 0.726 8 R N 0.639 121.134 120.500 -0.009 0.000 2.462 8 R HA -0.092 4.249 4.340 0.001 0.000 0.337 8 R C -0.009 176.285 176.300 -0.011 0.000 1.006 8 R CA -0.054 56.040 56.100 -0.010 0.000 0.677 8 R CB -1.679 28.615 30.300 -0.010 0.000 2.024 8 R HN 0.268 nan 8.270 nan 0.000 0.458 9 L N 0.372 121.588 121.223 -0.012 0.000 2.564 9 L HA 0.526 4.866 4.340 0.001 0.000 0.158 9 L C 0.819 177.681 176.870 -0.013 0.000 1.506 9 L CA 0.914 55.747 54.840 -0.013 0.000 3.117 9 L CB -0.025 42.025 42.059 -0.015 0.000 2.996 9 L HN 0.623 nan 8.230 nan 0.000 0.992 10 S N -1.587 114.103 115.700 -0.017 0.000 2.891 10 S HA 0.131 4.602 4.470 0.001 0.000 0.716 10 S C -1.228 173.359 174.600 -0.021 0.000 0.832 10 S CA -0.820 57.369 58.200 -0.018 0.000 1.446 10 S CB -0.047 63.147 63.200 -0.010 0.000 1.105 10 S HN 0.478 nan 8.310 nan 0.000 0.277 11 R N 1.681 122.164 120.500 -0.028 0.000 2.518 11 R HA 0.692 5.033 4.340 0.001 0.000 0.296 11 R C -1.972 174.322 176.300 -0.011 0.000 1.080 11 R CA -0.416 55.662 56.100 -0.038 0.000 0.922 11 R CB 0.817 31.058 30.300 -0.098 0.000 1.184 11 R HN 0.594 nan 8.270 nan 0.000 0.445 12 I N 2.011 122.608 120.570 0.045 0.000 2.689 12 I HA 0.457 4.628 4.170 0.001 0.000 0.299 12 I C -0.104 176.108 176.117 0.158 0.000 1.059 12 I CA -0.521 60.829 61.300 0.084 0.000 1.055 12 I CB 2.085 40.104 38.000 0.030 0.000 1.243 12 I HN 0.683 nan 8.210 nan 0.000 0.425 13 A N 4.983 127.907 122.820 0.174 0.000 2.450 13 A HA 0.321 4.641 4.320 0.001 0.000 0.255 13 A C 1.276 178.834 177.584 -0.044 0.000 1.096 13 A CA -0.093 51.954 52.037 0.016 0.000 0.778 13 A CB -0.217 18.732 19.000 -0.085 0.000 1.031 13 A HN 0.831 nan 8.150 nan 0.000 0.494 14 I N 1.034 121.553 120.570 -0.086 0.000 2.194 14 I HA -0.242 3.929 4.170 0.001 0.000 0.246 14 I C 1.308 177.383 176.117 -0.070 0.000 1.093 14 I CA 2.292 63.544 61.300 -0.079 0.000 1.355 14 I CB -0.673 37.267 38.000 -0.100 0.000 1.046 14 I HN 0.580 nan 8.210 nan 0.000 0.413 15 D N -0.125 120.224 120.400 -0.085 0.000 2.338 15 D HA -0.065 4.575 4.640 0.001 0.000 0.239 15 D C 1.398 177.669 176.300 -0.047 0.000 1.095 15 D CA 0.441 54.401 54.000 -0.066 0.000 0.888 15 D CB -0.371 40.373 40.800 -0.095 0.000 0.899 15 D HN 0.436 nan 8.370 nan 0.000 0.525 16 K N -0.210 120.161 120.400 -0.048 0.000 2.380 16 K HA 0.216 4.537 4.320 0.001 0.000 0.198 16 K C 0.600 177.157 176.600 -0.071 0.000 1.070 16 K CA -0.288 55.971 56.287 -0.047 0.000 1.040 16 K CB 0.969 33.450 32.500 -0.032 0.000 0.903 16 K HN 0.240 nan 8.250 nan 0.000 0.549 17 L N 3.032 124.215 121.223 -0.066 0.000 2.462 17 L HA 0.051 4.391 4.340 0.001 0.000 0.272 17 L C 0.503 177.307 176.870 -0.111 0.000 1.166 17 L CA 0.069 54.856 54.840 -0.088 0.000 0.880 17 L CB 0.311 42.329 42.059 -0.068 0.000 1.142 17 L HN -0.153 nan 8.230 nan 0.000 0.473 18 R N 4.535 124.894 120.500 -0.234 0.000 2.265 18 R HA 0.329 4.669 4.340 0.001 0.000 0.314 18 R C -2.216 174.095 176.300 0.019 0.000 1.053 18 R CA -1.761 54.201 56.100 -0.231 0.000 0.931 18 R CB 1.082 30.947 30.300 -0.725 0.000 1.024 18 R HN 0.305 nan 8.270 nan 0.000 0.457 19 P HA 0.100 nan 4.420 nan 0.000 0.280 19 P C 0.383 178.021 177.300 0.563 0.000 1.278 19 P CA 0.133 63.487 63.100 0.423 0.000 0.787 19 P CB 0.595 32.520 31.700 0.375 0.000 1.163 20 T N -3.441 111.484 114.554 0.618 0.000 3.416 20 T HA 0.081 4.432 4.350 0.001 0.000 0.298 20 T C -0.479 174.392 174.700 0.286 0.000 0.874 20 T CA -0.137 62.283 62.100 0.534 0.000 0.901 20 T CB -0.047 69.195 68.868 0.623 0.000 1.215 20 T HN 0.537 nan 8.240 nan 0.000 0.677 21 Q N -0.432 119.434 119.800 0.109 0.000 2.544 21 Q HA 0.665 5.005 4.340 0.001 0.000 0.291 21 Q C -0.014 176.006 176.000 0.033 0.000 1.068 21 Q CA -0.895 54.911 55.803 0.005 0.000 0.785 21 Q CB 1.536 30.224 28.738 -0.082 0.000 1.481 21 Q HN 0.097 nan 8.270 nan 0.000 0.430 22 I N -0.212 120.368 120.570 0.017 0.000 3.645 22 I HA 0.339 4.509 4.170 0.001 0.000 0.300 22 I C 0.326 176.489 176.117 0.078 0.000 1.260 22 I CA 0.359 61.677 61.300 0.029 0.000 1.365 22 I CB 0.905 38.889 38.000 -0.027 0.000 1.077 22 I HN 0.673 nan 8.210 nan 0.000 0.439 23 A N 0.635 123.527 122.820 0.121 0.000 2.539 23 A HA 0.795 5.115 4.320 0.001 0.000 0.296 23 A C -0.939 176.823 177.584 0.296 0.000 1.073 23 A CA -0.467 51.690 52.037 0.200 0.000 0.700 23 A CB 1.633 20.761 19.000 0.213 0.000 1.296 23 A HN -0.075 nan 8.150 nan 0.000 0.405 24 V N -1.272 118.792 119.914 0.250 0.000 3.049 24 V HA 0.870 4.990 4.120 0.001 0.000 0.309 24 V C 0.461 176.712 176.094 0.262 0.000 1.148 24 V CA -0.407 61.969 62.300 0.127 0.000 0.990 24 V CB 1.402 33.079 31.823 -0.243 0.000 1.039 24 V HN 1.687 nan 8.190 nan 0.000 0.430 25 G N 0.728 109.751 108.800 0.371 0.000 2.404 25 G HA2 0.274 4.234 3.960 0.001 0.000 0.289 25 G HA3 0.274 4.234 3.960 0.001 0.000 0.289 25 G C 0.299 175.445 174.900 0.409 0.000 1.074 25 G CA -0.056 45.252 45.100 0.347 0.000 1.210 25 G HN 0.754 nan 8.290 nan 0.000 0.434 26 F N 1.028 121.032 119.950 0.090 0.000 2.192 26 F HA -0.187 4.341 4.527 0.001 0.000 0.301 26 F C 2.846 178.669 175.800 0.039 0.000 1.079 26 F CA 1.022 59.056 58.000 0.057 0.000 1.303 26 F CB 0.195 39.216 39.000 0.036 0.000 1.024 26 F HN 0.489 nan 8.300 nan 0.000 0.494 27 R N 0.923 121.545 120.500 0.203 0.000 2.092 27 R HA -0.205 4.135 4.340 0.001 0.000 0.231 27 R C 1.969 178.279 176.300 0.016 0.000 1.119 27 R CA 1.707 57.822 56.100 0.024 0.000 0.970 27 R CB -0.301 29.904 30.300 -0.158 0.000 0.864 27 R HN 0.237 nan 8.270 nan 0.000 0.440 28 E N -0.370 119.887 120.200 0.095 0.000 2.118 28 E HA -0.164 4.186 4.350 0.001 0.000 0.195 28 E C 1.764 178.435 176.600 0.119 0.000 0.992 28 E CA 1.545 57.997 56.400 0.087 0.000 0.804 28 E CB 0.145 29.887 29.700 0.070 0.000 0.741 28 E HN 0.190 nan 8.360 nan 0.000 0.458 29 V N 1.031 121.042 119.914 0.162 0.000 2.379 29 V HA -0.176 3.944 4.120 0.001 0.000 0.245 29 V C 2.111 178.219 176.094 0.023 0.000 1.044 29 V CA 1.625 63.973 62.300 0.081 0.000 1.036 29 V CB -0.373 31.438 31.823 -0.020 0.000 0.664 29 V HN 0.229 nan 8.190 nan 0.000 0.453 30 E N 0.211 120.419 120.200 0.013 0.000 2.106 30 E HA -0.095 4.256 4.350 0.001 0.000 0.192 30 E C 2.227 178.829 176.600 0.003 0.000 0.984 30 E CA 0.914 57.312 56.400 -0.004 0.000 0.806 30 E CB -0.269 29.424 29.700 -0.011 0.000 0.750 30 E HN 0.509 nan 8.360 nan 0.000 0.458 31 L N 0.639 121.860 121.223 -0.004 0.000 2.017 31 L HA -0.201 4.140 4.340 0.001 0.000 0.208 31 L C 2.465 179.353 176.870 0.030 0.000 1.073 31 L CA 1.335 56.173 54.840 -0.003 0.000 0.745 31 L CB -0.362 41.683 42.059 -0.023 0.000 0.894 31 L HN 0.053 nan 8.230 nan 0.000 0.432 32 K N -0.304 120.120 120.400 0.041 0.000 2.032 32 K HA -0.170 4.150 4.320 0.001 0.000 0.209 32 K C 2.253 178.914 176.600 0.102 0.000 1.048 32 K CA 1.304 57.632 56.287 0.067 0.000 0.927 32 K CB -0.135 32.398 32.500 0.055 0.000 0.712 32 K HN 0.218 nan 8.250 nan 0.000 0.441 33 R N 1.008 121.555 120.500 0.078 0.000 2.115 33 R HA -0.185 4.156 4.340 0.001 0.000 0.239 33 R C 2.325 178.700 176.300 0.125 0.000 1.133 33 R CA 1.387 57.557 56.100 0.116 0.000 0.935 33 R CB -0.461 29.876 30.300 0.061 0.000 0.853 33 R HN 0.186 nan 8.270 nan 0.000 0.433 34 K N 1.143 121.584 120.400 0.068 0.000 2.059 34 K HA -0.240 4.081 4.320 0.001 0.000 0.212 34 K C 2.026 178.657 176.600 0.052 0.000 1.050 34 K CA 1.867 58.180 56.287 0.043 0.000 0.927 34 K CB -0.097 32.414 32.500 0.019 0.000 0.714 34 K HN 0.214 nan 8.250 nan 0.000 0.447 35 E N -0.432 119.814 120.200 0.077 0.000 2.058 35 E HA -0.206 4.144 4.350 0.001 0.000 0.194 35 E C 1.592 178.278 176.600 0.144 0.000 0.997 35 E CA 1.398 57.855 56.400 0.095 0.000 0.801 35 E CB -0.244 29.525 29.700 0.116 0.000 0.746 35 E HN 0.486 nan 8.360 nan 0.000 0.450 36 W N 1.158 122.473 121.300 0.023 0.000 2.611 36 W HA -0.099 4.561 4.660 0.001 0.000 0.251 36 W C 1.717 178.249 176.519 0.021 0.000 1.265 36 W CA 0.715 58.082 57.345 0.035 0.000 1.295 36 W CB 0.089 29.567 29.460 0.029 0.000 1.129 36 W HN 0.001 nan 8.180 nan 0.000 0.630 37 R N 1.321 121.797 120.500 -0.040 0.000 2.060 37 R HA -0.144 4.197 4.340 0.001 0.000 0.225 37 R C 0.351 176.528 176.300 -0.205 0.000 1.155 37 R CA 1.817 57.839 56.100 -0.130 0.000 0.930 37 R CB -0.678 29.606 30.300 -0.028 0.000 0.829 37 R HN -0.075 nan 8.270 nan 0.000 0.433 38 E N 0.936 121.058 120.200 -0.130 0.000 1.924 38 E HA 0.237 4.587 4.350 0.001 0.000 0.261 38 E C -0.863 175.652 176.600 -0.142 0.000 1.088 38 E CA -0.367 55.955 56.400 -0.130 0.000 0.909 38 E CB 0.569 30.222 29.700 -0.078 0.000 1.112 38 E HN 0.355 nan 8.360 nan 0.000 0.425 51 H N 0.211 119.259 119.070 -0.037 0.000 2.782 51 H HA 0.573 5.129 4.556 0.001 0.000 0.347 51 H C -1.163 174.118 175.328 -0.078 0.000 1.038 51 H CA -0.575 55.429 56.048 -0.072 0.000 1.255 51 H CB 1.249 30.933 29.762 -0.130 0.000 1.623 51 H HN 0.287 nan 8.280 nan 0.000 0.525 52 I N 1.000 121.583 120.570 0.021 0.000 2.562 52 I HA 0.679 4.849 4.170 0.001 0.000 0.301 52 I C -0.718 175.350 176.117 -0.082 0.000 1.003 52 I CA -1.126 60.160 61.300 -0.023 0.000 1.127 52 I CB 1.769 39.747 38.000 -0.036 0.000 1.304 52 I HN 0.200 nan 8.210 nan 0.000 0.446 53 V N 4.513 124.383 119.914 -0.073 0.000 2.789 53 V HA 0.578 4.699 4.120 0.001 0.000 0.311 53 V C -2.327 173.753 176.094 -0.023 0.000 1.073 53 V CA -1.495 60.748 62.300 -0.096 0.000 0.921 53 V CB 2.713 34.508 31.823 -0.048 0.000 1.009 53 V HN 0.721 nan 8.190 nan 0.000 0.426 54 P HA 0.486 nan 4.420 nan 0.000 0.286 54 P C -1.236 176.120 177.300 0.094 0.000 1.261 54 P CA -0.332 62.807 63.100 0.064 0.000 0.821 54 P CB 2.262 34.024 31.700 0.104 0.000 1.013 55 V N 2.640 122.604 119.914 0.084 0.000 3.007 55 V HA 0.361 4.481 4.120 0.001 0.000 0.311 55 V C -0.704 175.462 176.094 0.120 0.000 1.120 55 V CA -0.939 61.427 62.300 0.110 0.000 0.980 55 V CB 2.830 34.697 31.823 0.073 0.000 1.033 55 V HN 0.229 nan 8.190 nan 0.000 0.429 56 V N 4.119 124.151 119.914 0.197 0.000 2.417 56 V HA 0.692 4.812 4.120 0.001 0.000 0.291 56 V C 0.419 176.638 176.094 0.208 0.000 1.024 56 V CA -0.494 61.910 62.300 0.173 0.000 0.861 56 V CB 1.695 33.667 31.823 0.248 0.000 0.985 56 V HN 1.046 nan 8.190 nan 0.000 0.436 57 A N 4.078 126.943 122.820 0.074 0.000 2.404 57 A HA 0.720 5.040 4.320 0.001 0.000 0.273 57 A C 0.661 178.296 177.584 0.085 0.000 1.144 57 A CA 0.532 52.619 52.037 0.083 0.000 0.806 57 A CB 0.244 19.255 19.000 0.019 0.000 1.080 57 A HN 1.056 nan 8.150 nan 0.000 0.509 58 G N 1.909 110.736 108.800 0.044 0.000 2.971 58 G HA2 0.759 4.720 3.960 0.001 0.000 0.235 58 G HA3 0.759 4.720 3.960 0.001 0.000 0.235 58 G C -2.865 171.838 174.900 -0.328 0.000 1.351 58 G CA -1.464 43.382 45.100 -0.424 0.000 1.039 58 G HN 0.549 nan 8.290 nan 0.000 0.563 59 P HA 0.202 nan 4.420 nan 0.000 0.276 59 P C -0.350 176.884 177.300 -0.111 0.000 1.261 59 P CA -0.311 62.632 63.100 -0.262 0.000 0.800 59 P CB 0.973 32.492 31.700 -0.302 0.000 1.066 60 K N -0.642 119.724 120.400 -0.056 0.000 2.140 60 K HA -0.217 4.103 4.320 0.001 0.000 0.322 60 K C 0.092 176.681 176.600 -0.018 0.000 1.645 60 K CA 0.919 57.192 56.287 -0.022 0.000 0.779 60 K CB -2.084 30.410 32.500 -0.011 0.000 0.959 60 K HN 0.542 nan 8.250 nan 0.000 0.857 61 D N 1.900 122.294 120.400 -0.009 0.000 2.870 61 D HA 0.036 4.677 4.640 0.001 0.000 0.241 61 D C -0.163 176.135 176.300 -0.003 0.000 1.234 61 D CA 0.039 54.036 54.000 -0.005 0.000 0.844 61 D CB 0.179 40.979 40.800 -0.001 0.000 1.051 61 D HN 0.078 nan 8.370 nan 0.000 0.469 62 R N 0.421 120.922 120.500 0.002 0.000 2.340 62 R HA 0.435 4.775 4.340 0.001 0.000 0.300 62 R C -0.073 176.254 176.300 0.045 0.000 1.069 62 R CA -0.372 55.719 56.100 -0.015 0.000 0.984 62 R CB 1.170 31.458 30.300 -0.020 0.000 1.003 62 R HN 0.014 nan 8.270 nan 0.000 0.459 63 A N 3.849 126.636 122.820 -0.054 0.000 2.309 63 A HA 0.536 4.857 4.320 0.001 0.000 0.298 63 A C -1.120 176.389 177.584 -0.125 0.000 1.165 63 A CA -0.349 51.698 52.037 0.017 0.000 0.821 63 A CB 0.460 19.461 19.000 0.003 0.000 1.102 63 A HN 0.638 nan 8.150 nan 0.000 0.500 64 Y N 1.503 121.859 120.300 0.094 0.000 2.331 64 Y HA 0.401 4.952 4.550 0.001 0.000 0.334 64 Y C -0.107 175.885 175.900 0.154 0.000 0.960 64 Y CA -0.656 57.542 58.100 0.163 0.000 1.130 64 Y CB 1.860 40.477 38.460 0.260 0.000 1.164 64 Y HN 0.627 nan 8.280 nan 0.000 0.458 65 L N 5.507 126.852 121.223 0.203 0.000 2.477 65 L HA 0.253 4.593 4.340 0.001 0.000 0.272 65 L C -0.986 176.044 176.870 0.267 0.000 1.157 65 L CA 0.047 54.952 54.840 0.107 0.000 0.889 65 L CB -0.128 41.822 42.059 -0.182 0.000 1.158 65 L HN 0.339 nan 8.230 nan 0.000 0.473 66 I N 5.348 126.080 120.570 0.270 0.000 2.330 66 I HA 0.415 4.585 4.170 0.001 0.000 0.286 66 I C 0.132 176.464 176.117 0.359 0.000 1.025 66 I CA -0.406 61.106 61.300 0.353 0.000 1.197 66 I CB -0.291 37.874 38.000 0.274 0.000 1.358 66 I HN 0.642 nan 8.210 nan 0.000 0.467 67 D N 3.908 124.606 120.400 0.497 0.000 10.186 67 D HA -0.192 4.448 4.640 0.001 0.000 0.355 67 D C 0.465 176.974 176.300 0.348 0.000 3.006 67 D CA 0.447 54.655 54.000 0.347 0.000 2.406 67 D CB -0.178 40.674 40.800 0.088 0.000 1.188 67 D HN 0.806 nan 8.370 nan 0.000 1.028 68 H N -1.067 118.158 119.070 0.257 0.000 2.781 68 H HA -0.227 4.329 4.556 0.001 0.000 0.301 68 H C 1.307 176.741 175.328 0.177 0.000 1.124 68 H CA 1.303 57.458 56.048 0.178 0.000 1.154 68 H CB -1.690 28.122 29.762 0.083 0.000 1.355 68 H HN 0.504 nan 8.280 nan 0.000 0.385 69 H N -0.098 119.098 119.070 0.211 0.000 2.387 69 H HA -0.109 4.447 4.556 0.001 0.000 0.299 69 H C 2.019 177.384 175.328 0.062 0.000 1.099 69 H CA 1.391 57.519 56.048 0.133 0.000 1.315 69 H CB 0.151 29.987 29.762 0.124 0.000 1.380 69 H HN 0.630 nan 8.280 nan 0.000 0.513 70 H N 0.400 119.594 119.070 0.206 0.000 2.265 70 H HA -0.152 4.405 4.556 0.001 0.000 0.295 70 H C 2.590 177.943 175.328 0.041 0.000 1.084 70 H CA 1.434 57.550 56.048 0.113 0.000 1.261 70 H CB -0.472 29.343 29.762 0.088 0.000 1.360 70 H HN 0.196 nan 8.280 nan 0.000 0.487 71 L N 0.990 122.315 121.223 0.170 0.000 2.021 71 L HA -0.186 4.154 4.340 0.001 0.000 0.215 71 L C 2.502 179.317 176.870 -0.091 0.000 1.074 71 L CA 1.371 56.213 54.840 0.002 0.000 0.760 71 L CB -0.794 41.266 42.059 0.002 0.000 0.889 71 L HN 0.006 nan 8.230 nan 0.000 0.433 72 V N -0.969 118.918 119.914 -0.045 0.000 2.427 72 V HA -0.224 3.896 4.120 0.001 0.000 0.248 72 V C 2.434 178.472 176.094 -0.093 0.000 1.051 72 V CA 1.388 63.629 62.300 -0.098 0.000 1.048 72 V CB -0.558 31.212 31.823 -0.088 0.000 0.666 72 V HN 0.459 nan 8.190 nan 0.000 0.456 73 L N 0.950 122.143 121.223 -0.051 0.000 2.017 73 L HA -0.106 4.235 4.340 0.001 0.000 0.208 73 L C 2.550 179.356 176.870 -0.105 0.000 1.073 73 L CA 2.353 57.150 54.840 -0.071 0.000 0.745 73 L CB -1.253 40.762 42.059 -0.073 0.000 0.894 73 L HN 0.258 nan 8.230 nan 0.000 0.432 74 A N -0.797 121.966 122.820 -0.095 0.000 1.873 74 A HA -0.242 4.079 4.320 0.001 0.000 0.218 74 A C 2.163 179.658 177.584 -0.148 0.000 1.193 74 A CA 2.179 54.157 52.037 -0.098 0.000 0.629 74 A CB -0.963 17.996 19.000 -0.070 0.000 0.826 74 A HN 0.407 nan 8.150 nan 0.000 0.447 75 L N -0.337 120.743 121.223 -0.238 0.000 2.046 75 L HA -0.093 4.247 4.340 0.001 0.000 0.208 75 L C 2.841 179.588 176.870 -0.207 0.000 1.077 75 L CA 2.157 56.793 54.840 -0.340 0.000 0.747 75 L CB -1.265 40.543 42.059 -0.418 0.000 0.896 75 L HN 0.473 nan 8.230 nan 0.000 0.432 76 S N -0.831 114.776 115.700 -0.154 0.000 2.368 76 S HA -0.194 4.276 4.470 0.001 0.000 0.225 76 S C 1.963 176.510 174.600 -0.089 0.000 1.030 76 S CA 1.234 59.366 58.200 -0.113 0.000 0.999 76 S CB -0.041 63.106 63.200 -0.089 0.000 0.844 76 S HN 0.384 nan 8.310 nan 0.000 0.459 77 K N 0.293 120.642 120.400 -0.085 0.000 2.432 77 K HA 0.077 4.397 4.320 0.001 0.000 0.196 77 K C 0.901 177.483 176.600 -0.030 0.000 1.038 77 K CA 0.580 56.828 56.287 -0.065 0.000 0.986 77 K CB 0.075 32.523 32.500 -0.087 0.000 0.782 77 K HN 0.389 nan 8.250 nan 0.000 0.485 78 E N -0.190 119.996 120.200 -0.022 0.000 2.451 78 E HA 0.061 4.412 4.350 0.001 0.000 0.194 78 E C 0.905 177.539 176.600 0.058 0.000 1.027 78 E CA 0.120 56.553 56.400 0.055 0.000 0.914 78 E CB 0.884 30.679 29.700 0.157 0.000 1.054 78 E HN 0.455 nan 8.360 nan 0.000 0.461 79 G N 0.921 109.722 108.800 0.001 0.000 2.267 79 G HA2 -0.326 3.635 3.960 0.001 0.000 0.257 79 G HA3 -0.326 3.635 3.960 0.001 0.000 0.257 79 G C 0.657 175.541 174.900 -0.026 0.000 0.998 79 G CA 0.327 45.424 45.100 -0.004 0.000 0.620 79 G HN 0.240 nan 8.290 nan 0.000 0.529 80 V N 1.786 121.673 119.914 -0.044 0.000 2.475 80 V HA 0.218 4.339 4.120 0.001 0.000 0.292 80 V C 1.590 177.619 176.094 -0.109 0.000 1.003 80 V CA 1.661 63.919 62.300 -0.070 0.000 1.120 80 V CB 1.265 32.974 31.823 -0.190 0.000 0.937 80 V HN 0.637 nan 8.190 nan 0.000 0.476 81 E N 3.904 124.035 120.200 -0.115 0.000 2.122 81 E HA -0.018 4.332 4.350 0.001 0.000 0.190 81 E C 0.361 176.737 176.600 -0.375 0.000 0.977 81 E CA 0.576 56.815 56.400 -0.268 0.000 0.820 81 E CB 0.268 29.758 29.700 -0.349 0.000 0.770 81 E HN 0.885 nan 8.360 nan 0.000 0.462 82 H N -1.427 117.616 119.070 -0.045 0.000 2.797 82 H HA 0.624 5.181 4.556 0.001 0.000 0.362 82 H C -1.472 173.821 175.328 -0.059 0.000 1.183 82 H CA -0.918 55.103 56.048 -0.044 0.000 1.197 82 H CB 2.398 32.145 29.762 -0.025 0.000 1.835 82 H HN -0.047 nan 8.280 nan 0.000 0.567 83 V N 1.813 121.786 119.914 0.099 0.000 3.087 83 V HA 0.296 4.417 4.120 0.001 0.000 0.306 83 V C -1.208 174.900 176.094 0.024 0.000 1.187 83 V CA -0.804 61.512 62.300 0.026 0.000 0.999 83 V CB 2.003 33.807 31.823 -0.032 0.000 1.049 83 V HN 0.539 nan 8.190 nan 0.000 0.431 84 L N 4.356 125.587 121.223 0.013 0.000 2.439 84 L HA 0.628 4.968 4.340 0.001 0.000 0.269 84 L C 0.279 177.146 176.870 -0.004 0.000 1.179 84 L CA 0.404 55.244 54.840 0.000 0.000 0.828 84 L CB 1.405 43.462 42.059 -0.003 0.000 1.106 84 L HN 0.897 nan 8.230 nan 0.000 0.467 85 T N -1.107 113.443 114.554 -0.006 0.000 2.956 85 T HA 0.440 4.791 4.350 0.001 0.000 0.312 85 T C -0.682 174.017 174.700 -0.002 0.000 1.151 85 T CA -0.790 61.309 62.100 -0.003 0.000 1.024 85 T CB 1.815 70.686 68.868 0.005 0.000 1.140 85 T HN 0.478 nan 8.240 nan 0.000 0.473 86 S N 2.164 117.865 115.700 0.002 0.000 2.530 86 S HA 0.383 4.853 4.470 0.001 0.000 0.322 86 S C -0.365 174.243 174.600 0.013 0.000 1.085 86 S CA -0.664 57.537 58.200 0.003 0.000 1.096 86 S CB 0.503 63.702 63.200 -0.001 0.000 0.988 86 S HN 0.735 nan 8.310 nan 0.000 0.466 87 E N 3.189 123.392 120.200 0.006 0.000 2.299 87 E HA 0.118 4.469 4.350 0.001 0.000 0.272 87 E C 1.093 177.688 176.600 -0.008 0.000 1.043 87 E CA -0.236 56.164 56.400 0.000 0.000 0.895 87 E CB 1.114 30.806 29.700 -0.015 0.000 1.011 87 E HN 0.660 nan 8.360 nan 0.000 0.432 88 V N 0.222 120.133 119.914 -0.005 0.000 3.523 88 V HA 0.499 4.620 4.120 0.001 0.000 0.255 88 V C 0.451 176.514 176.094 -0.051 0.000 1.226 88 V CA 0.462 62.759 62.300 -0.005 0.000 1.092 88 V CB 0.378 32.221 31.823 0.034 0.000 0.817 88 V HN 0.521 nan 8.190 nan 0.000 0.458 89 A N -0.313 122.434 122.820 -0.121 0.000 2.594 89 A HA 0.774 5.095 4.320 0.001 0.000 0.291 89 A C -1.010 176.315 177.584 -0.432 0.000 1.105 89 A CA -0.771 51.074 52.037 -0.321 0.000 0.694 89 A CB 1.875 20.590 19.000 -0.475 0.000 1.291 89 A HN 0.148 nan 8.150 nan 0.000 0.410 90 K N 0.988 121.048 120.400 -0.567 0.000 2.535 90 K HA 0.521 4.841 4.320 0.001 0.000 0.253 90 K C -1.524 174.870 176.600 -0.344 0.000 0.953 90 K CA -0.239 55.850 56.287 -0.330 0.000 0.863 90 K CB 0.612 33.044 32.500 -0.114 0.000 1.111 90 K HN 0.559 nan 8.250 nan 0.000 0.431 91 F N 0.759 120.788 119.950 0.131 0.000 2.698 91 F HA 0.128 4.655 4.527 0.001 0.000 0.304 91 F C 1.616 177.374 175.800 -0.070 0.000 1.108 91 F CA -0.346 57.676 58.000 0.036 0.000 1.263 91 F CB 0.404 39.483 39.000 0.132 0.000 1.013 91 F HN 0.389 nan 8.300 nan 0.000 0.532 92 S N -0.003 115.805 115.700 0.180 0.000 2.381 92 S HA -0.302 4.169 4.470 0.001 0.000 0.230 92 S C 1.764 176.423 174.600 0.099 0.000 1.052 92 S CA 2.213 60.474 58.200 0.103 0.000 1.068 92 S CB -0.872 62.401 63.200 0.122 0.000 0.918 92 S HN 0.618 nan 8.310 nan 0.000 0.448 93 H N 1.336 120.439 119.070 0.054 0.000 2.573 93 H HA 0.322 4.879 4.556 0.001 0.000 0.279 93 H C 0.020 175.374 175.328 0.044 0.000 1.066 93 H CA 0.201 56.275 56.048 0.044 0.000 1.179 93 H CB -1.180 28.611 29.762 0.048 0.000 1.303 93 H HN 0.339 nan 8.280 nan 0.000 0.626 94 L N -0.111 121.036 121.223 -0.127 0.000 2.381 94 L HA 0.554 4.894 4.340 0.001 0.000 0.268 94 L C 0.824 177.657 176.870 -0.062 0.000 0.997 94 L CA -1.270 53.506 54.840 -0.107 0.000 0.818 94 L CB 2.237 44.209 42.059 -0.144 0.000 1.310 94 L HN 0.088 nan 8.230 nan 0.000 0.416 95 G N 0.646 109.430 108.800 -0.027 0.000 2.491 95 G HA2 0.180 4.140 3.960 0.001 0.000 0.242 95 G HA3 0.180 4.140 3.960 0.001 0.000 0.242 95 G C 0.574 175.487 174.900 0.022 0.000 1.266 95 G CA -0.347 44.752 45.100 -0.002 0.000 0.844 95 G HN 0.760 nan 8.290 nan 0.000 0.571 96 K N 0.645 121.072 120.400 0.045 0.000 2.056 96 K HA -0.256 4.064 4.320 0.001 0.000 0.225 96 K C 2.046 178.788 176.600 0.236 0.000 1.053 96 K CA 2.246 58.618 56.287 0.141 0.000 0.966 96 K CB -0.328 32.315 32.500 0.238 0.000 0.735 96 K HN 0.587 nan 8.250 nan 0.000 0.455 97 D N 0.147 120.664 120.400 0.196 0.000 2.103 97 D HA -0.210 4.430 4.640 0.001 0.000 0.190 97 D C 1.992 178.368 176.300 0.127 0.000 0.997 97 D CA 1.664 55.773 54.000 0.183 0.000 0.833 97 D CB -0.191 40.666 40.800 0.094 0.000 0.961 97 D HN 0.389 nan 8.370 nan 0.000 0.447 98 E N -1.394 118.832 120.200 0.043 0.000 2.077 98 E HA -0.184 4.167 4.350 0.001 0.000 0.193 98 E C 2.193 178.732 176.600 -0.102 0.000 0.989 98 E CA 0.615 56.993 56.400 -0.037 0.000 0.800 98 E CB -0.384 29.279 29.700 -0.063 0.000 0.746 98 E HN 0.333 nan 8.360 nan 0.000 0.452 99 F N -0.160 119.632 119.950 -0.262 0.000 2.120 99 F HA -0.220 4.307 4.527 0.001 0.000 0.300 99 F C 1.530 177.070 175.800 -0.433 0.000 1.095 99 F CA 1.856 59.583 58.000 -0.456 0.000 1.249 99 F CB -0.546 38.114 39.000 -0.565 0.000 0.995 99 F HN 0.106 nan 8.300 nan 0.000 0.480 100 W N 0.140 121.282 121.300 -0.264 0.000 2.381 100 W HA -0.132 4.528 4.660 0.001 0.000 0.301 100 W C 3.137 179.470 176.519 -0.309 0.000 1.205 100 W CA 1.504 58.638 57.345 -0.350 0.000 1.285 100 W CB -0.930 28.469 29.460 -0.102 0.000 1.133 100 W HN 0.149 nan 8.180 nan 0.000 0.521 101 S N 0.241 115.950 115.700 0.015 0.000 2.368 101 S HA -0.121 4.349 4.470 0.001 0.000 0.225 101 S C 1.102 175.668 174.600 -0.056 0.000 1.030 101 S CA 1.108 59.308 58.200 0.000 0.000 0.999 101 S CB -0.865 62.302 63.200 -0.055 0.000 0.844 101 S HN -0.114 nan 8.310 nan 0.000 0.459 105 H N 0.585 119.629 119.070 -0.043 0.000 2.466 105 H HA 0.068 4.624 4.556 0.001 0.000 0.297 105 H C 1.542 176.874 175.328 0.007 0.000 1.113 105 H CA 1.878 57.911 56.048 -0.025 0.000 1.273 105 H CB 0.232 29.961 29.762 -0.055 0.000 1.371 105 H HN 0.050 nan 8.280 nan 0.000 0.528 106 R N -0.703 119.854 120.500 0.094 0.000 2.308 106 R HA 0.069 4.409 4.340 0.001 0.000 0.202 106 R C -0.009 176.371 176.300 0.132 0.000 0.898 106 R CA 0.338 56.497 56.100 0.099 0.000 1.046 106 R CB 0.602 30.959 30.300 0.095 0.000 1.026 106 R HN 0.278 nan 8.270 nan 0.000 0.512 107 N N 0.339 119.135 118.700 0.160 0.000 2.862 107 N HA -0.141 4.600 4.740 0.001 0.000 0.248 107 N C -0.104 175.622 175.510 0.360 0.000 1.116 107 N CA 0.544 53.763 53.050 0.282 0.000 0.727 107 N CB -1.502 37.153 38.487 0.279 0.000 1.083 107 N HN 0.233 nan 8.380 nan 0.000 0.555 108 L N 0.055 121.441 121.223 0.272 0.000 2.741 108 L HA 0.362 4.702 4.340 0.001 0.000 0.237 108 L C 0.820 177.901 176.870 0.352 0.000 1.178 108 L CA 0.066 55.085 54.840 0.298 0.000 0.973 108 L CB -0.193 41.999 42.059 0.221 0.000 1.255 108 L HN 0.232 nan 8.230 nan 0.000 0.498 109 I N -4.603 116.183 120.570 0.361 0.000 2.994 109 I HA 0.454 4.624 4.170 0.001 0.000 0.306 109 I C -1.271 174.989 176.117 0.238 0.000 1.195 109 I CA -1.034 60.459 61.300 0.322 0.000 1.001 109 I CB 2.311 40.470 38.000 0.264 0.000 1.244 109 I HN -0.123 nan 8.210 nan 0.000 0.437 110 Y N 4.084 124.342 120.300 -0.071 0.000 2.484 110 Y HA 0.483 5.033 4.550 0.001 0.000 0.348 110 Y C -2.637 173.183 175.900 -0.134 0.000 1.103 110 Y CA -1.791 56.128 58.100 -0.302 0.000 1.317 110 Y CB 1.962 39.895 38.460 -0.879 0.000 1.096 110 Y HN 0.395 nan 8.280 nan 0.000 0.568 111 P HA 0.254 nan 4.420 nan 0.000 0.225 111 P C -1.275 175.555 177.300 -0.782 0.000 1.830 111 P CA 0.294 63.120 63.100 -0.457 0.000 1.051 111 P CB -0.539 30.883 31.700 -0.464 0.000 1.929 112 F N 1.569 121.147 119.950 -0.619 0.000 2.539 112 F HA 0.252 4.779 4.527 0.001 0.000 0.318 112 F C 0.862 176.493 175.800 -0.281 0.000 1.135 112 F CA -0.679 57.014 58.000 -0.512 0.000 0.915 112 F CB 1.541 40.082 39.000 -0.765 0.000 1.176 112 F HN 0.027 nan 8.300 nan 0.000 0.440 113 D N 1.625 122.006 120.400 -0.032 0.000 2.398 113 D HA 0.323 4.963 4.640 0.001 0.000 0.264 113 D C 1.255 177.598 176.300 0.073 0.000 1.263 113 D CA -0.218 53.779 54.000 -0.004 0.000 1.037 113 D CB 0.182 40.963 40.800 -0.032 0.000 1.101 113 D HN 0.489 nan 8.370 nan 0.000 0.551 114 A N -1.123 121.740 122.820 0.072 0.000 2.070 114 A HA -0.174 4.147 4.320 0.001 0.000 0.220 114 A C 1.756 179.428 177.584 0.147 0.000 1.159 114 A CA 1.174 53.282 52.037 0.118 0.000 0.656 114 A CB -0.559 18.476 19.000 0.058 0.000 0.800 114 A HN 0.442 nan 8.150 nan 0.000 0.453 115 Q N -1.567 118.292 119.800 0.099 0.000 2.360 115 Q HA 0.232 4.572 4.340 0.001 0.000 0.202 115 Q C 1.179 177.230 176.000 0.085 0.000 0.915 115 Q CA 0.726 56.583 55.803 0.089 0.000 0.943 115 Q CB 0.072 28.837 28.738 0.045 0.000 1.064 115 Q HN 0.994 nan 8.270 nan 0.000 0.511 116 G N 0.849 109.721 108.800 0.121 0.000 2.176 116 G HA2 -0.259 3.701 3.960 0.001 0.000 0.253 116 G HA3 -0.259 3.701 3.960 0.001 0.000 0.253 116 G C -0.043 174.981 174.900 0.206 0.000 0.979 116 G CA -0.085 45.104 45.100 0.148 0.000 0.641 116 G HN 0.297 nan 8.290 nan 0.000 0.530 117 L N 0.907 122.189 121.223 0.097 0.000 2.349 117 L HA 0.461 4.801 4.340 0.001 0.000 0.275 117 L C 1.307 178.078 176.870 -0.165 0.000 1.115 117 L CA -0.815 54.031 54.840 0.009 0.000 0.820 117 L CB 0.868 42.901 42.059 -0.043 0.000 1.135 117 L HN 0.362 nan 8.230 nan 0.000 0.445 118 R N 3.547 123.834 120.500 -0.355 0.000 2.643 118 R HA 0.316 4.656 4.340 0.001 0.000 0.270 118 R C -0.801 175.177 176.300 -0.537 0.000 1.061 118 R CA -0.223 55.358 56.100 -0.865 0.000 1.107 118 R CB 0.540 30.358 30.300 -0.803 0.000 0.999 118 R HN 0.523 nan 8.270 nan 0.000 0.460 119 R N 2.544 122.692 120.500 -0.587 0.000 2.808 119 R HA 0.186 4.526 4.340 0.001 0.000 0.272 119 R C -0.932 175.156 176.300 -0.353 0.000 0.995 119 R CA -1.253 54.621 56.100 -0.376 0.000 0.917 119 R CB 1.195 31.316 30.300 -0.299 0.000 1.217 119 R HN 0.674 nan 8.270 nan 0.000 0.471 120 Q N 0.344 119.981 119.800 -0.271 0.000 2.315 120 Q HA 0.102 4.442 4.340 0.001 0.000 0.289 120 Q C 0.950 176.755 176.000 -0.325 0.000 1.044 120 Q CA 0.243 55.889 55.803 -0.262 0.000 0.920 120 Q CB 0.281 28.897 28.738 -0.204 0.000 1.214 120 Q HN 0.569 nan 8.270 nan 0.000 0.392 121 S N 2.292 117.753 115.700 -0.398 0.000 2.429 121 S HA -0.297 4.174 4.470 0.001 0.000 0.251 121 S C 1.668 175.878 174.600 -0.651 0.000 1.104 121 S CA 1.756 59.571 58.200 -0.642 0.000 1.130 121 S CB -0.648 62.044 63.200 -0.847 0.000 1.000 121 S HN 0.958 nan 8.310 nan 0.000 0.449 122 G N 0.346 108.883 108.800 -0.439 0.000 2.653 122 G HA2 -0.120 3.841 3.960 0.001 0.000 0.212 122 G HA3 -0.120 3.841 3.960 0.001 0.000 0.212 122 G C 0.675 175.458 174.900 -0.196 0.000 1.138 122 G CA 0.485 45.418 45.100 -0.278 0.000 0.782 122 G HN 0.455 nan 8.290 nan 0.000 0.535 123 D N -0.136 120.130 120.400 -0.223 0.000 2.369 123 D HA 0.120 4.761 4.640 0.001 0.000 0.211 123 D C 0.806 177.030 176.300 -0.126 0.000 1.077 123 D CA -0.188 53.718 54.000 -0.158 0.000 0.842 123 D CB 0.700 41.394 40.800 -0.176 0.000 0.947 123 D HN 0.271 nan 8.370 nan 0.000 0.509 124 I N 4.281 124.763 120.570 -0.148 0.000 2.452 124 I HA 0.078 4.249 4.170 0.001 0.000 0.287 124 I C -1.859 174.276 176.117 0.030 0.000 1.079 124 I CA -1.451 59.818 61.300 -0.052 0.000 1.387 124 I CB 0.949 38.915 38.000 -0.056 0.000 1.404 124 I HN -0.252 nan 8.210 nan 0.000 0.522 125 P HA 0.112 nan 4.420 nan 0.000 0.272 125 P C -0.497 176.871 177.300 0.114 0.000 1.223 125 P CA -0.351 62.786 63.100 0.062 0.000 0.784 125 P CB 0.837 32.565 31.700 0.046 0.000 0.923 126 K N 0.347 120.805 120.400 0.097 0.000 2.361 126 K HA 0.125 4.446 4.320 0.001 0.000 0.196 126 K C 0.276 176.934 176.600 0.096 0.000 1.039 126 K CA 0.472 56.825 56.287 0.110 0.000 1.001 126 K CB -0.115 32.443 32.500 0.096 0.000 0.795 126 K HN 0.294 nan 8.250 nan 0.000 0.495 127 N N 0.419 119.186 118.700 0.111 0.000 2.361 127 N HA 0.186 4.927 4.740 0.001 0.000 0.302 127 N C 0.483 176.089 175.510 0.161 0.000 1.074 127 N CA -0.635 52.520 53.050 0.174 0.000 0.850 127 N CB 1.305 40.011 38.487 0.364 0.000 1.228 127 N HN -0.189 nan 8.380 nan 0.000 0.491 128 I N 0.844 121.505 120.570 0.151 0.000 2.208 128 I HA -0.249 3.921 4.170 0.001 0.000 0.245 128 I C 1.985 178.197 176.117 0.159 0.000 1.097 128 I CA 1.543 62.921 61.300 0.130 0.000 1.363 128 I CB -1.337 36.702 38.000 0.065 0.000 1.051 128 I HN 0.775 nan 8.210 nan 0.000 0.413 129 H N -0.480 118.604 119.070 0.023 0.000 2.557 129 H HA -0.061 4.495 4.556 0.001 0.000 0.287 129 H C 0.444 175.813 175.328 0.069 0.000 1.043 129 H CA 1.211 57.272 56.048 0.023 0.000 1.226 129 H CB -0.527 29.239 29.762 0.005 0.000 1.361 129 H HN 0.316 nan 8.280 nan 0.000 0.592 130 D N 0.822 121.163 120.400 -0.099 0.000 2.424 130 D HA 0.145 4.785 4.640 0.001 0.000 0.220 130 D C 0.064 176.391 176.300 0.045 0.000 1.150 130 D CA -0.195 53.739 54.000 -0.110 0.000 0.831 130 D CB 0.259 40.951 40.800 -0.180 0.000 0.981 130 D HN 0.388 nan 8.370 nan 0.000 0.500 131 L N 1.314 122.616 121.223 0.132 0.000 2.490 131 L HA 0.055 4.396 4.340 0.001 0.000 0.274 131 L C 1.057 178.075 176.870 0.246 0.000 1.201 131 L CA 0.309 55.263 54.840 0.191 0.000 0.869 131 L CB 0.629 42.832 42.059 0.240 0.000 1.123 131 L HN -0.199 nan 8.230 nan 0.000 0.484 132 E N 1.483 121.763 120.200 0.133 0.000 2.366 132 E HA 0.020 4.371 4.350 0.001 0.000 0.266 132 E C -0.660 175.874 176.600 -0.111 0.000 1.051 132 E CA -0.582 55.824 56.400 0.010 0.000 0.884 132 E CB 0.825 30.523 29.700 -0.004 0.000 1.006 132 E HN 0.380 nan 8.360 nan 0.000 0.417 133 D N 1.703 121.757 120.400 -0.576 0.000 2.348 133 D HA -0.010 4.630 4.640 0.001 0.000 0.253 133 D C -1.019 175.172 176.300 -0.181 0.000 1.161 133 D CA -0.030 53.529 54.000 -0.735 0.000 0.876 133 D CB 0.650 40.741 40.800 -1.182 0.000 1.160 133 D HN 0.180 nan 8.370 nan 0.000 0.459 134 D N 5.044 125.464 120.400 0.034 0.000 2.472 134 D HA 0.214 4.854 4.640 0.001 0.000 0.234 134 D C -1.831 174.553 176.300 0.141 0.000 1.088 134 D CA -2.144 51.953 54.000 0.162 0.000 0.882 134 D CB 1.660 42.672 40.800 0.354 0.000 1.037 134 D HN 0.152 nan 8.370 nan 0.000 0.520 135 P HA -0.111 nan 4.420 nan 0.000 0.220 135 P C 1.332 178.586 177.300 -0.076 0.000 1.148 135 P CA 0.698 63.774 63.100 -0.039 0.000 0.803 135 P CB 0.019 31.615 31.700 -0.173 0.000 0.782 136 F N 0.359 120.391 119.950 0.137 0.000 2.325 136 F HA -0.019 4.509 4.527 0.001 0.000 0.299 136 F C 2.729 178.603 175.800 0.123 0.000 1.090 136 F CA 0.659 58.737 58.000 0.130 0.000 1.392 136 F CB -0.706 38.367 39.000 0.123 0.000 1.053 136 F HN -0.159 nan 8.300 nan 0.000 0.521 137 R N 0.620 121.268 120.500 0.246 0.000 2.081 137 R HA -0.105 4.235 4.340 0.001 0.000 0.235 137 R C 2.054 178.400 176.300 0.077 0.000 1.131 137 R CA 1.916 58.036 56.100 0.033 0.000 0.960 137 R CB -0.976 29.282 30.300 -0.070 0.000 0.856 137 R HN 0.043 nan 8.270 nan 0.000 0.436 138 S N 0.530 116.324 115.700 0.157 0.000 2.368 138 S HA -0.119 4.351 4.470 0.001 0.000 0.225 138 S C 1.630 176.398 174.600 0.280 0.000 1.030 138 S CA 1.261 59.576 58.200 0.191 0.000 0.999 138 S CB -0.419 62.906 63.200 0.208 0.000 0.844 138 S HN 0.322 nan 8.310 nan 0.000 0.459 139 L N 1.759 123.134 121.223 0.254 0.000 2.056 139 L HA 0.021 4.361 4.340 0.001 0.000 0.207 139 L C 2.344 179.302 176.870 0.146 0.000 1.078 139 L CA 1.790 56.721 54.840 0.151 0.000 0.749 139 L CB -0.938 41.124 42.059 0.005 0.000 0.901 139 L HN 0.246 nan 8.230 nan 0.000 0.433 140 A N -0.614 122.314 122.820 0.180 0.000 1.902 140 A HA -0.071 4.249 4.320 0.001 0.000 0.217 140 A C 2.336 179.980 177.584 0.099 0.000 1.181 140 A CA 1.519 53.672 52.037 0.194 0.000 0.623 140 A CB -1.563 17.566 19.000 0.216 0.000 0.818 140 A HN 0.521 nan 8.150 nan 0.000 0.443 141 G N -0.423 108.401 108.800 0.041 0.000 2.421 141 G HA2 -0.020 3.940 3.960 0.001 0.000 0.216 141 G HA3 -0.020 3.940 3.960 0.001 0.000 0.216 141 G C 1.757 176.640 174.900 -0.028 0.000 1.171 141 G CA 1.480 46.559 45.100 -0.035 0.000 0.775 141 G HN 0.828 nan 8.290 nan 0.000 0.543 142 A N 0.253 123.122 122.820 0.081 0.000 1.972 142 A HA 0.095 4.415 4.320 0.001 0.000 0.219 142 A C 2.347 179.928 177.584 -0.006 0.000 1.169 142 A CA 1.281 53.385 52.037 0.111 0.000 0.635 142 A CB -0.358 18.873 19.000 0.385 0.000 0.810 142 A HN 0.373 nan 8.150 nan 0.000 0.446 143 L N -0.879 120.323 121.223 -0.035 0.000 2.005 143 L HA -0.080 4.261 4.340 0.001 0.000 0.207 143 L C 1.880 178.559 176.870 -0.319 0.000 1.072 143 L CA 1.024 55.801 54.840 -0.104 0.000 0.744 143 L CB -0.391 41.666 42.059 -0.005 0.000 0.895 143 L HN 0.484 nan 8.230 nan 0.000 0.433 147 G N -0.525 108.149 108.800 -0.210 0.000 2.248 147 G HA2 0.072 4.033 3.960 0.001 0.000 0.252 147 G HA3 0.072 4.033 3.960 0.001 0.000 0.252 147 G C 1.129 175.899 174.900 -0.218 0.000 1.085 147 G CA 0.787 45.757 45.100 -0.217 0.000 0.845 147 G HN 1.711 nan 8.290 nan 0.000 0.494 148 G N -0.967 107.657 108.800 -0.293 0.000 2.939 148 G HA2 0.572 4.532 3.960 0.001 0.000 0.210 148 G HA3 0.572 4.532 3.960 0.001 0.000 0.210 148 G C 0.331 175.151 174.900 -0.134 0.000 1.160 148 G CA 1.039 46.032 45.100 -0.178 0.000 0.770 148 G HN 1.684 nan 8.290 nan 0.000 0.543 149 Y N -3.409 116.667 120.300 -0.373 0.000 2.818 149 Y HA 0.704 5.254 4.550 0.001 0.000 0.341 149 Y C -0.560 175.218 175.900 -0.204 0.000 1.283 149 Y CA -1.852 56.074 58.100 -0.291 0.000 1.075 149 Y CB 0.546 38.742 38.460 -0.440 0.000 1.370 149 Y HN 0.140 nan 8.280 nan 0.000 0.448 150 A N 1.396 124.277 122.820 0.102 0.000 2.303 150 A HA 0.602 4.923 4.320 0.001 0.000 0.317 150 A C -0.636 176.986 177.584 0.063 0.000 1.149 150 A CA -1.075 50.969 52.037 0.012 0.000 0.822 150 A CB 0.615 19.644 19.000 0.048 0.000 1.131 150 A HN 0.662 nan 8.150 nan 0.000 0.493 151 K N 0.193 120.584 120.400 -0.014 0.000 2.436 151 K HA 0.406 4.727 4.320 0.001 0.000 0.275 151 K C -0.766 175.868 176.600 0.057 0.000 0.999 151 K CA 0.315 56.613 56.287 0.018 0.000 0.980 151 K CB 0.781 33.270 32.500 -0.019 0.000 0.919 151 K HN 0.390 nan 8.250 nan 0.000 0.484 152 V N 3.492 123.450 119.914 0.074 0.000 3.120 152 V HA 0.155 4.276 4.120 0.001 0.000 0.303 152 V C 0.395 176.521 176.094 0.054 0.000 1.238 152 V CA -0.811 61.534 62.300 0.074 0.000 1.008 152 V CB 2.076 33.968 31.823 0.116 0.000 1.064 152 V HN 0.764 nan 8.190 nan 0.000 0.434 153 I N 1.275 121.869 120.570 0.041 0.000 3.226 153 I HA 0.240 4.410 4.170 0.001 0.000 0.277 153 I C 0.665 176.790 176.117 0.014 0.000 1.243 153 I CA 0.002 61.315 61.300 0.023 0.000 1.459 153 I CB -0.006 38.006 38.000 0.020 0.000 1.093 153 I HN 0.351 nan 8.210 nan 0.000 0.453 154 I N 4.948 125.536 120.570 0.030 0.000 3.352 154 I HA -0.104 4.067 4.170 0.001 0.000 0.344 154 I C -1.674 174.441 176.117 -0.003 0.000 1.229 154 I CA -1.543 59.776 61.300 0.031 0.000 1.458 154 I CB -1.237 36.798 38.000 0.058 0.000 1.321 154 I HN 0.164 nan 8.210 nan 0.000 0.494 155 P HA -0.045 nan 4.420 nan 0.000 0.262 155 P C 0.499 177.753 177.300 -0.077 0.000 1.182 155 P CA 0.069 63.031 63.100 -0.230 0.000 0.761 155 P CB 0.064 31.601 31.700 -0.272 0.000 0.795 156 F N -0.345 119.629 119.950 0.041 0.000 2.973 156 F HA -0.320 4.207 4.527 0.001 0.000 0.299 156 F C 2.218 178.056 175.800 0.064 0.000 0.737 156 F CA 0.811 58.821 58.000 0.016 0.000 1.151 156 F CB -2.511 36.417 39.000 -0.121 0.000 1.440 156 F HN 0.345 nan 8.300 nan 0.000 0.367 157 S N 0.596 116.420 115.700 0.207 0.000 2.472 157 S HA -0.406 4.064 4.470 0.001 0.000 0.292 157 S C 1.847 176.610 174.600 0.272 0.000 1.175 157 S CA 2.674 60.999 58.200 0.208 0.000 1.249 157 S CB -0.181 63.121 63.200 0.170 0.000 1.208 157 S HN 0.640 nan 8.310 nan 0.000 0.442 158 E N 0.112 120.429 120.200 0.195 0.000 2.153 158 E HA 0.021 4.371 4.350 0.001 0.000 0.194 158 E C 1.685 178.344 176.600 0.098 0.000 0.988 158 E CA 1.240 57.722 56.400 0.137 0.000 0.811 158 E CB -0.479 29.203 29.700 -0.031 0.000 0.746 158 E HN 0.754 nan 8.360 nan 0.000 0.466 159 F N 0.377 120.393 119.950 0.109 0.000 2.206 159 F HA -0.021 4.507 4.527 0.001 0.000 0.298 159 F C 2.378 178.217 175.800 0.066 0.000 1.090 159 F CA 0.923 58.944 58.000 0.036 0.000 1.323 159 F CB -0.448 38.390 39.000 -0.269 0.000 1.028 159 F HN 0.155 nan 8.300 nan 0.000 0.492 160 G N -0.263 108.673 108.800 0.225 0.000 2.514 160 G HA2 -0.298 3.662 3.960 0.001 0.000 0.217 160 G HA3 -0.298 3.662 3.960 0.001 0.000 0.217 160 G C 1.234 176.129 174.900 -0.009 0.000 1.198 160 G CA 0.970 46.101 45.100 0.052 0.000 0.780 160 G HN 0.372 nan 8.290 nan 0.000 0.565 161 W N 1.119 122.385 121.300 -0.057 0.000 2.338 161 W HA 0.067 4.727 4.660 0.001 0.000 0.304 161 W C 3.088 179.695 176.519 0.147 0.000 1.212 161 W CA 1.447 58.780 57.345 -0.021 0.000 1.264 161 W CB -0.508 28.848 29.460 -0.172 0.000 1.142 161 W HN 0.290 nan 8.180 nan 0.000 0.512 162 A N -0.249 122.786 122.820 0.358 0.000 1.978 162 A HA -0.272 4.049 4.320 0.001 0.000 0.220 162 A C 1.628 179.354 177.584 0.237 0.000 1.170 162 A CA 2.238 54.472 52.037 0.328 0.000 0.636 162 A CB -0.973 18.208 19.000 0.302 0.000 0.810 162 A HN 0.345 nan 8.150 nan 0.000 0.448 163 D N -1.854 118.668 120.400 0.203 0.000 2.183 163 D HA -0.107 4.534 4.640 0.001 0.000 0.203 163 D C 1.551 177.889 176.300 0.062 0.000 0.969 163 D CA 1.012 55.069 54.000 0.094 0.000 0.842 163 D CB -0.190 40.652 40.800 0.069 0.000 0.957 163 D HN 0.369 nan 8.370 nan 0.000 0.484 164 F N 0.812 120.723 119.950 -0.065 0.000 2.102 164 F HA -0.050 4.478 4.527 0.001 0.000 0.298 164 F C 1.733 177.502 175.800 -0.052 0.000 1.105 164 F CA 1.304 59.252 58.000 -0.087 0.000 1.239 164 F CB -0.334 38.543 39.000 -0.206 0.000 0.991 164 F HN -0.025 nan 8.300 nan 0.000 0.474 165 L N 0.128 121.357 121.223 0.009 0.000 2.027 165 L HA -0.181 4.159 4.340 0.001 0.000 0.206 165 L C 2.679 179.344 176.870 -0.342 0.000 1.074 165 L CA 1.608 56.404 54.840 -0.073 0.000 0.745 165 L CB -0.877 41.352 42.059 0.284 0.000 0.898 165 L HN 0.083 nan 8.230 nan 0.000 0.433 166 R N 0.809 120.941 120.500 -0.615 0.000 2.185 166 R HA -0.197 4.143 4.340 0.001 0.000 0.247 166 R C 2.128 178.069 176.300 -0.599 0.000 1.159 166 R CA 1.490 56.886 56.100 -1.173 0.000 0.988 166 R CB -0.068 29.765 30.300 -0.778 0.000 0.871 166 R HN 0.332 nan 8.270 nan 0.000 0.458 167 R N -1.041 119.230 120.500 -0.382 0.000 2.297 167 R HA 0.104 4.444 4.340 0.001 0.000 0.197 167 R C 1.545 177.699 176.300 -0.242 0.000 0.943 167 R CA 0.597 56.537 56.100 -0.266 0.000 1.038 167 R CB 0.360 30.532 30.300 -0.214 0.000 0.957 167 R HN 0.176 nan 8.270 nan 0.000 0.484 168 R N -1.020 119.315 120.500 -0.275 0.000 2.576 168 R HA 0.303 4.643 4.340 0.001 0.000 0.237 168 R C -0.119 176.114 176.300 -0.111 0.000 0.917 168 R CA -0.001 55.968 56.100 -0.218 0.000 1.002 168 R CB 1.032 31.121 30.300 -0.352 0.000 1.428 168 R HN -0.006 nan 8.270 nan 0.000 0.603 169 I N 1.979 122.517 120.570 -0.053 0.000 2.354 169 I HA 0.101 4.271 4.170 0.001 0.000 0.292 169 I C -0.281 175.920 176.117 0.141 0.000 0.989 169 I CA -0.795 60.549 61.300 0.074 0.000 1.188 169 I CB 1.486 39.593 38.000 0.178 0.000 1.342 169 I HN 0.002 nan 8.210 nan 0.000 0.457 170 D N 6.380 126.838 120.400 0.095 0.000 2.455 170 D HA -0.028 4.612 4.640 0.001 0.000 0.241 170 D C 1.197 177.609 176.300 0.187 0.000 1.138 170 D CA 0.148 54.216 54.000 0.114 0.000 0.877 170 D CB 1.120 41.956 40.800 0.060 0.000 1.187 170 D HN 0.482 nan 8.370 nan 0.000 0.451 171 R N 2.659 123.306 120.500 0.246 0.000 2.139 171 R HA -0.184 4.157 4.340 0.001 0.000 0.243 171 R C 0.778 177.114 176.300 0.060 0.000 1.145 171 R CA 1.529 57.748 56.100 0.199 0.000 0.976 171 R CB 0.047 30.468 30.300 0.202 0.000 0.866 171 R HN 0.569 nan 8.270 nan 0.000 0.449 172 D N 0.505 120.940 120.400 0.058 0.000 2.097 172 D HA -0.151 4.490 4.640 0.001 0.000 0.197 172 D C 1.940 178.253 176.300 0.023 0.000 0.984 172 D CA 0.504 54.524 54.000 0.033 0.000 0.826 172 D CB -0.365 40.454 40.800 0.031 0.000 0.973 172 D HN 0.169 nan 8.370 nan 0.000 0.460 173 L N 0.526 121.764 121.223 0.025 0.000 2.051 173 L HA -0.208 4.132 4.340 0.001 0.000 0.214 173 L C 2.431 179.297 176.870 -0.007 0.000 1.076 173 L CA 1.053 55.900 54.840 0.012 0.000 0.758 173 L CB -0.303 41.764 42.059 0.013 0.000 0.890 173 L HN 0.118 nan 8.230 nan 0.000 0.433 174 L N -0.968 120.235 121.223 -0.034 0.000 2.083 174 L HA -0.258 4.083 4.340 0.001 0.000 0.209 174 L C 2.773 179.651 176.870 0.013 0.000 1.083 174 L CA 1.727 56.517 54.840 -0.083 0.000 0.752 174 L CB -0.093 41.820 42.059 -0.243 0.000 0.899 174 L HN 0.312 nan 8.230 nan 0.000 0.433 175 S N -1.287 114.417 115.700 0.007 0.000 2.406 175 S HA -0.128 4.342 4.470 0.001 0.000 0.224 175 S C 1.576 176.203 174.600 0.044 0.000 1.030 175 S CA 0.948 59.166 58.200 0.030 0.000 0.958 175 S CB -0.137 63.071 63.200 0.013 0.000 0.811 175 S HN 0.413 nan 8.310 nan 0.000 0.489 176 D N 0.874 121.295 120.400 0.035 0.000 2.194 176 D HA 0.177 4.818 4.640 0.001 0.000 0.204 176 D C 0.268 176.595 176.300 0.045 0.000 0.964 176 D CA 0.738 54.758 54.000 0.035 0.000 0.846 176 D CB 0.200 41.015 40.800 0.026 0.000 0.962 176 D HN 0.304 nan 8.370 nan 0.000 0.490 177 S N -0.944 114.788 115.700 0.053 0.000 2.536 177 S HA 0.153 4.624 4.470 0.001 0.000 0.246 177 S C -0.151 174.502 174.600 0.089 0.000 1.077 177 S CA -0.704 57.537 58.200 0.068 0.000 1.091 177 S CB -0.133 63.091 63.200 0.039 0.000 1.148 177 S HN 0.008 nan 8.310 nan 0.000 0.447 178 F N 3.735 123.678 119.950 -0.011 0.000 2.186 178 F HA 0.012 4.539 4.527 0.001 0.000 0.299 178 F C 1.691 177.489 175.800 -0.005 0.000 1.090 178 F CA 1.674 59.664 58.000 -0.017 0.000 1.307 178 F CB 0.206 39.196 39.000 -0.018 0.000 1.019 178 F HN 0.555 nan 8.300 nan 0.000 0.489 179 D N 0.292 120.780 120.400 0.148 0.000 2.144 179 D HA -0.160 4.480 4.640 0.001 0.000 0.200 179 D C 1.797 178.088 176.300 -0.016 0.000 0.978 179 D CA 1.330 55.370 54.000 0.067 0.000 0.833 179 D CB -0.434 40.422 40.800 0.093 0.000 0.961 179 D HN 0.311 nan 8.370 nan 0.000 0.470 180 D N 0.507 120.901 120.400 -0.010 0.000 2.117 180 D HA -0.095 4.546 4.640 0.001 0.000 0.197 180 D C 1.991 178.253 176.300 -0.063 0.000 0.987 180 D CA 1.266 55.252 54.000 -0.023 0.000 0.829 180 D CB -0.263 40.535 40.800 -0.004 0.000 0.961 180 D HN 0.137 nan 8.370 nan 0.000 0.460 181 A N 0.772 123.517 122.820 -0.126 0.000 1.969 181 A HA -0.064 4.257 4.320 0.001 0.000 0.218 181 A C 2.167 179.626 177.584 -0.208 0.000 1.169 181 A CA 0.509 52.447 52.037 -0.166 0.000 0.635 181 A CB -0.577 18.285 19.000 -0.232 0.000 0.810 181 A HN 0.242 nan 8.150 nan 0.000 0.445 182 L N -0.731 120.311 121.223 -0.301 0.000 2.131 182 L HA -0.160 4.181 4.340 0.001 0.000 0.210 182 L C 2.662 179.487 176.870 -0.076 0.000 1.092 182 L CA 1.755 56.463 54.840 -0.220 0.000 0.759 182 L CB -0.612 41.332 42.059 -0.192 0.000 0.903 182 L HN 0.443 nan 8.230 nan 0.000 0.435 183 A N -0.866 121.923 122.820 -0.051 0.000 1.970 183 A HA -0.151 4.169 4.320 0.001 0.000 0.216 183 A C 2.046 179.636 177.584 0.010 0.000 1.170 183 A CA 0.862 52.893 52.037 -0.010 0.000 0.645 183 A CB -0.243 18.755 19.000 -0.004 0.000 0.816 183 A HN 0.475 nan 8.150 nan 0.000 0.447 184 E N 0.286 120.489 120.200 0.004 0.000 2.072 184 E HA 0.061 4.411 4.350 0.001 0.000 0.190 184 E C 1.416 178.055 176.600 0.064 0.000 0.982 184 E CA 0.358 56.775 56.400 0.029 0.000 0.803 184 E CB -0.272 29.440 29.700 0.020 0.000 0.755 184 E HN 0.626 nan 8.360 nan 0.000 0.453 188 L N 1.589 122.942 121.223 0.217 0.000 2.021 188 L HA -0.220 4.120 4.340 0.001 0.000 0.215 188 L C 2.447 179.600 176.870 0.472 0.000 1.074 188 L CA 2.029 57.070 54.840 0.335 0.000 0.760 188 L CB -0.553 41.706 42.059 0.335 0.000 0.889 188 L HN 0.392 nan 8.230 nan 0.000 0.433 189 A N -0.442 122.656 122.820 0.465 0.000 1.933 189 A HA -0.176 4.145 4.320 0.001 0.000 0.218 189 A C 2.198 180.034 177.584 0.420 0.000 1.175 189 A CA 1.539 53.904 52.037 0.547 0.000 0.628 189 A CB -0.252 18.970 19.000 0.370 0.000 0.814 189 A HN 0.208 nan 8.150 nan 0.000 0.444 190 K N 0.876 121.427 120.400 0.251 0.000 2.365 190 K HA 0.049 4.369 4.320 0.001 0.000 0.197 190 K C 1.192 177.950 176.600 0.263 0.000 1.042 190 K CA 0.717 57.081 56.287 0.128 0.000 0.987 190 K CB -0.673 31.864 32.500 0.061 0.000 0.779 190 K HN 0.634 nan 8.250 nan 0.000 0.484 191 S N 0.124 116.033 115.700 0.350 0.000 2.624 191 S HA 0.219 4.690 4.470 0.001 0.000 0.263 191 S C 1.142 176.001 174.600 0.431 0.000 1.287 191 S CA -0.556 57.835 58.200 0.318 0.000 0.990 191 S CB 1.372 64.726 63.200 0.256 0.000 0.950 191 S HN 0.086 nan 8.310 nan 0.000 0.561 192 R N 0.370 121.047 120.500 0.296 0.000 2.189 192 R HA -0.032 4.308 4.340 0.001 0.000 0.223 192 R C 2.002 178.333 176.300 0.051 0.000 1.092 192 R CA 1.021 57.233 56.100 0.185 0.000 0.989 192 R CB -0.272 30.098 30.300 0.117 0.000 0.876 192 R HN 0.708 nan 8.270 nan 0.000 0.457 193 E N 0.475 120.764 120.200 0.148 0.000 2.171 193 E HA -0.185 4.166 4.350 0.001 0.000 0.197 193 E C 1.391 178.061 176.600 0.116 0.000 0.997 193 E CA 1.425 57.938 56.400 0.188 0.000 0.810 193 E CB 0.041 29.947 29.700 0.343 0.000 0.738 193 E HN 0.331 nan 8.360 nan 0.000 0.467 194 A N 1.064 123.833 122.820 -0.086 0.000 2.308 194 A HA -0.000 4.320 4.320 0.001 0.000 0.217 194 A C 1.766 178.670 177.584 -1.133 0.000 1.216 194 A CA 0.054 51.671 52.037 -0.700 0.000 0.864 194 A CB -0.281 18.325 19.000 -0.658 0.000 0.902 194 A HN 0.200 nan 8.150 nan 0.000 0.499 195 R N 0.345 120.067 120.500 -1.297 0.000 2.226 195 R HA -0.247 4.094 4.340 0.001 0.000 0.246 195 R C 1.386 177.162 176.300 -0.874 0.000 1.161 195 R CA 2.073 57.070 56.100 -1.838 0.000 0.997 195 R CB -1.201 28.254 30.300 -1.408 0.000 0.870 195 R HN 0.820 nan 8.270 nan 0.000 0.465 196 H N -1.108 117.572 119.070 -0.650 0.000 2.539 196 H HA 0.331 4.887 4.556 0.001 0.000 0.267 196 H C 0.308 175.399 175.328 -0.394 0.000 0.982 196 H CA -0.488 55.308 56.048 -0.419 0.000 1.146 196 H CB 0.098 29.654 29.762 -0.342 0.000 1.382 196 H HN 0.058 nan 8.280 nan 0.000 0.577 197 L N 1.702 122.379 121.223 -0.911 0.000 2.379 197 L HA 0.371 4.711 4.340 0.001 0.000 0.269 197 L C -2.116 174.586 176.870 -0.280 0.000 1.084 197 L CA -2.543 51.777 54.840 -0.866 0.000 0.802 197 L CB 1.147 42.186 42.059 -1.701 0.000 1.175 197 L HN 0.098 nan 8.230 nan 0.000 0.448 198 P HA 0.140 nan 4.420 nan 0.000 0.271 198 P C 0.513 177.997 177.300 0.306 0.000 1.216 198 P CA 0.245 63.412 63.100 0.111 0.000 0.771 198 P CB 0.864 32.633 31.700 0.116 0.000 0.864 199 G N 1.259 110.225 108.800 0.277 0.000 2.162 199 G HA2 -0.251 3.710 3.960 0.001 0.000 0.260 199 G HA3 -0.251 3.710 3.960 0.001 0.000 0.260 199 G C -0.147 174.991 174.900 0.397 0.000 0.976 199 G CA -0.328 44.964 45.100 0.320 0.000 0.655 199 G HN 0.576 nan 8.290 nan 0.000 0.533 200 W N 1.867 123.300 121.300 0.222 0.000 2.264 200 W HA 0.443 5.103 4.660 0.001 0.000 0.331 200 W C 0.792 177.388 176.519 0.129 0.000 1.364 200 W CA 0.128 57.606 57.345 0.222 0.000 1.253 200 W CB 0.306 29.808 29.460 0.070 0.000 1.215 200 W HN 0.736 nan 8.180 nan 0.000 0.561 201 C N 6.162 125.180 119.300 -0.469 0.000 2.441 201 C HA 1.042 5.503 4.460 0.001 0.000 0.318 201 C C 0.285 174.539 174.990 -1.227 0.000 1.222 201 C CA -0.099 58.417 59.018 -0.835 0.000 1.474 201 C CB 0.950 28.472 27.740 -0.364 0.000 2.125 201 C HN 1.042 nan 8.230 nan 0.000 0.479 202 G N 1.131 108.978 108.800 -1.588 0.000 2.706 202 G HA2 0.669 4.630 3.960 0.001 0.000 0.307 202 G HA3 0.669 4.630 3.960 0.001 0.000 0.307 202 G C -1.139 173.476 174.900 -0.475 0.000 1.307 202 G CA -0.606 44.002 45.100 -0.819 0.000 0.790 202 G HN 1.025 nan 8.290 nan 0.000 0.503 203 V N 0.518 120.391 119.914 -0.068 0.000 2.715 203 V HA 0.329 4.449 4.120 0.001 0.000 0.299 203 V C 0.392 176.631 176.094 0.242 0.000 1.054 203 V CA 0.043 62.386 62.300 0.071 0.000 1.077 203 V CB 0.889 32.760 31.823 0.080 0.000 0.972 203 V HN 0.729 nan 8.190 nan 0.000 0.484 204 E N 0.000 120.313 120.200 0.188 0.000 2.725 204 E HA 0.000 4.350 4.350 0.001 0.000 0.291 204 E CA 0.000 56.523 56.400 0.205 0.000 0.976 204 E CB 0.000 29.803 29.700 0.171 0.000 0.812 204 E HN 0.000 nan 8.360 nan 0.000 0.440