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_A 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 0.000 177.465 177.300 0.275 0.000 1.155 4 P CA 0.000 63.226 63.100 0.210 0.000 0.800 4 P CB 0.000 31.870 31.700 0.284 0.000 0.726 5 P HA 0.352 nan 4.420 nan 0.000 0.272 5 P C 0.528 178.042 177.300 0.357 0.000 1.223 5 P CA -0.299 62.938 63.100 0.229 0.000 0.784 5 P CB 0.773 32.574 31.700 0.168 0.000 0.923 6 A N 2.177 125.144 122.820 0.245 0.000 2.172 6 A HA 0.010 4.329 4.320 -0.002 0.000 0.216 6 A C 0.947 178.720 177.584 0.315 0.000 1.154 6 A CA 0.535 52.710 52.037 0.230 0.000 0.701 6 A CB -0.668 18.374 19.000 0.070 0.000 0.789 6 A HN 0.551 nan 8.150 nan 0.000 0.465 7 L N 0.249 121.630 121.223 0.265 0.000 2.343 7 L HA 0.567 4.906 4.340 -0.002 0.000 0.278 7 L C -1.272 175.701 176.870 0.171 0.000 0.996 7 L CA -0.361 54.607 54.840 0.212 0.000 0.831 7 L CB 1.526 43.670 42.059 0.143 0.000 1.232 7 L HN 0.157 nan 8.230 nan 0.000 0.413 8 L N 5.700 127.005 121.223 0.137 0.000 2.319 8 L HA 0.529 4.868 4.340 -0.002 0.000 0.281 8 L C 0.828 177.728 176.870 0.049 0.000 1.005 8 L CA -0.542 54.328 54.840 0.050 0.000 0.828 8 L CB 1.719 43.727 42.059 -0.085 0.000 1.227 8 L HN 0.669 nan 8.230 nan 0.000 0.415 9 R N 0.843 121.396 120.500 0.088 0.000 2.161 9 R HA 0.051 4.390 4.340 -0.002 0.000 0.213 9 R C 0.209 176.608 176.300 0.165 0.000 1.055 9 R CA 0.576 56.769 56.100 0.155 0.000 0.996 9 R CB 0.239 30.663 30.300 0.207 0.000 0.901 9 R HN 0.696 nan 8.270 nan 0.000 0.456 10 S N -0.660 115.147 115.700 0.177 0.000 2.548 10 S HA 0.531 5.000 4.470 -0.002 0.000 0.276 10 S C -0.720 173.893 174.600 0.022 0.000 1.129 10 S CA -0.971 57.303 58.200 0.123 0.000 0.931 10 S CB 2.588 65.895 63.200 0.178 0.000 1.068 10 S HN -0.142 nan 8.310 nan 0.000 0.480 11 V N 3.327 123.227 119.914 -0.025 0.000 2.419 11 V HA 0.464 4.583 4.120 -0.002 0.000 0.287 11 V C -0.872 175.202 176.094 -0.034 0.000 1.017 11 V CA -0.542 61.688 62.300 -0.116 0.000 0.844 11 V CB 1.073 32.763 31.823 -0.223 0.000 1.011 11 V HN 0.900 nan 8.190 nan 0.000 0.429 12 L N 5.533 126.719 121.223 -0.063 0.000 2.289 12 L HA 0.674 5.013 4.340 -0.002 0.000 0.285 12 L C -0.721 176.122 176.870 -0.044 0.000 1.049 12 L CA 0.253 55.104 54.840 0.018 0.000 0.804 12 L CB 0.752 42.802 42.059 -0.015 0.000 1.195 12 L HN 0.419 nan 8.230 nan 0.000 0.428 13 F N 3.843 123.742 119.950 -0.085 0.000 2.399 13 F HA 0.781 5.305 4.527 -0.004 0.000 0.328 13 F C 0.480 176.243 175.800 -0.061 0.000 1.084 13 F CA -0.195 57.759 58.000 -0.078 0.000 1.053 13 F CB 1.796 40.741 39.000 -0.092 0.000 1.209 13 F HN 0.647 nan 8.300 nan 0.000 0.502 14 A N 2.736 125.629 122.820 0.122 0.000 2.520 14 A HA 0.704 5.023 4.320 -0.002 0.000 0.298 14 A C -3.011 174.609 177.584 0.061 0.000 1.051 14 A CA -1.921 50.150 52.037 0.057 0.000 0.690 14 A CB 1.458 20.461 19.000 0.005 0.000 1.281 14 A HN 0.386 nan 8.150 nan 0.000 0.402 15 P HA 0.180 nan 4.420 nan 0.000 0.267 15 P C 1.204 178.515 177.300 0.019 0.000 1.205 15 P CA 0.553 63.673 63.100 0.033 0.000 0.765 15 P CB 0.961 32.671 31.700 0.016 0.000 0.828 16 G N 3.169 111.982 108.800 0.022 0.000 2.479 16 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.220 16 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.220 16 G C 0.802 175.704 174.900 0.003 0.000 1.115 16 G CA 0.425 45.532 45.100 0.012 0.000 0.757 16 G HN 0.610 nan 8.290 nan 0.000 0.560 17 N N -0.636 118.064 118.700 -0.001 0.000 2.279 17 N HA 0.113 4.852 4.740 -0.002 0.000 0.226 17 N C 0.208 175.715 175.510 -0.005 0.000 1.126 17 N CA -0.355 52.692 53.050 -0.005 0.000 0.846 17 N CB 0.363 38.844 38.487 -0.011 0.000 1.050 17 N HN -0.050 nan 8.380 nan 0.000 0.502 18 R N 0.583 121.080 120.500 -0.004 0.000 2.477 18 R HA 0.404 4.743 4.340 -0.002 0.000 0.285 18 R C 0.406 176.700 176.300 -0.010 0.000 1.415 18 R CA -0.266 55.830 56.100 -0.007 0.000 1.446 18 R CB 0.664 30.961 30.300 -0.006 0.000 1.110 18 R HN 0.213 nan 8.270 nan 0.000 0.590 19 A N 1.976 124.790 122.820 -0.011 0.000 1.948 19 A HA -0.251 4.068 4.320 -0.002 0.000 0.220 19 A C 1.705 179.278 177.584 -0.017 0.000 1.177 19 A CA 2.109 54.138 52.037 -0.015 0.000 0.636 19 A CB -0.140 18.852 19.000 -0.013 0.000 0.815 19 A HN 0.643 nan 8.150 nan 0.000 0.449 20 D N 0.234 120.625 120.400 -0.016 0.000 2.117 20 D HA -0.148 4.491 4.640 -0.002 0.000 0.198 20 D C 1.886 178.173 176.300 -0.022 0.000 0.982 20 D CA 1.317 55.306 54.000 -0.017 0.000 0.828 20 D CB -0.692 40.099 40.800 -0.015 0.000 0.967 20 D HN 0.495 nan 8.370 nan 0.000 0.464 21 L N 0.131 121.341 121.223 -0.021 0.000 2.109 21 L HA -0.006 4.333 4.340 -0.002 0.000 0.207 21 L C 2.838 179.691 176.870 -0.028 0.000 1.086 21 L CA 0.468 55.293 54.840 -0.026 0.000 0.760 21 L CB -0.269 41.778 42.059 -0.021 0.000 0.910 21 L HN -0.051 nan 8.230 nan 0.000 0.437 22 I N 0.186 120.741 120.570 -0.024 0.000 2.226 22 I HA -0.272 3.897 4.170 -0.002 0.000 0.245 22 I C 2.738 178.836 176.117 -0.031 0.000 1.100 22 I CA 1.209 62.492 61.300 -0.028 0.000 1.374 22 I CB -0.412 37.572 38.000 -0.027 0.000 1.057 22 I HN 0.195 nan 8.210 nan 0.000 0.413 23 A N 0.543 123.345 122.820 -0.029 0.000 2.015 23 A HA -0.149 4.170 4.320 -0.002 0.000 0.219 23 A C 2.176 179.743 177.584 -0.028 0.000 1.163 23 A CA 1.238 53.258 52.037 -0.028 0.000 0.646 23 A CB -0.318 18.667 19.000 -0.025 0.000 0.806 23 A HN 0.341 nan 8.150 nan 0.000 0.448 24 K N -0.632 119.749 120.400 -0.032 0.000 2.459 24 K HA 0.122 4.441 4.320 -0.002 0.000 0.193 24 K C 1.254 177.828 176.600 -0.042 0.000 1.030 24 K CA -0.098 56.167 56.287 -0.037 0.000 1.026 24 K CB -0.081 32.393 32.500 -0.043 0.000 0.809 24 K HN 0.253 nan 8.250 nan 0.000 0.504 25 L N 1.583 122.782 121.223 -0.040 0.000 2.081 25 L HA -0.153 4.186 4.340 -0.002 0.000 0.212 25 L C -1.028 175.823 176.870 -0.033 0.000 1.080 25 L CA 1.839 56.654 54.840 -0.041 0.000 0.754 25 L CB -1.089 40.947 42.059 -0.039 0.000 0.893 25 L HN 0.099 nan 8.230 nan 0.000 0.433 26 P HA -0.035 nan 4.420 nan 0.000 0.236 26 P C 1.537 178.831 177.300 -0.011 0.000 1.177 26 P CA 0.446 63.539 63.100 -0.010 0.000 0.773 26 P CB 0.076 31.774 31.700 -0.004 0.000 0.878 27 R N 0.892 121.379 120.500 -0.022 0.000 2.119 27 R HA -0.144 4.195 4.340 -0.002 0.000 0.246 27 R C 2.045 178.334 176.300 -0.019 0.000 1.146 27 R CA 2.312 58.398 56.100 -0.022 0.000 0.962 27 R CB -0.753 29.527 30.300 -0.034 0.000 0.863 27 R HN 0.243 nan 8.270 nan 0.000 0.442 28 S N -0.976 114.708 115.700 -0.027 0.000 2.593 28 S HA 0.257 4.726 4.470 -0.002 0.000 0.217 28 S C 0.669 175.270 174.600 0.003 0.000 0.966 28 S CA 0.208 58.393 58.200 -0.025 0.000 0.914 28 S CB 0.642 63.809 63.200 -0.055 0.000 0.776 28 S HN 0.464 nan 8.310 nan 0.000 0.523 29 A N 1.863 124.694 122.820 0.019 0.000 2.667 29 A HA -0.082 4.237 4.320 -0.002 0.000 0.298 29 A C -1.612 176.036 177.584 0.106 0.000 1.483 29 A CA 0.330 52.401 52.037 0.056 0.000 0.738 29 A CB -2.399 16.642 19.000 0.068 0.000 1.067 29 A HN 0.614 nan 8.150 nan 0.000 0.451 30 P HA 0.294 nan 4.420 nan 0.000 0.274 30 P C 0.265 177.639 177.300 0.123 0.000 1.237 30 P CA -0.147 63.013 63.100 0.101 0.000 0.793 30 P CB 0.649 32.363 31.700 0.025 0.000 0.977 31 D N -0.185 120.310 120.400 0.157 0.000 2.178 31 D HA 0.076 4.715 4.640 -0.002 0.000 0.202 31 D C 0.757 177.094 176.300 0.062 0.000 0.974 31 D CA 1.367 55.425 54.000 0.097 0.000 0.841 31 D CB 0.028 40.879 40.800 0.084 0.000 0.953 31 D HN 0.515 nan 8.370 nan 0.000 0.478 32 A N -0.523 122.314 122.820 0.028 0.000 2.587 32 A HA 0.636 4.955 4.320 -0.002 0.000 0.293 32 A C -0.995 176.559 177.584 -0.051 0.000 1.087 32 A CA -0.619 51.429 52.037 0.018 0.000 0.692 32 A CB 1.594 20.584 19.000 -0.018 0.000 1.291 32 A HN 0.013 nan 8.150 nan 0.000 0.407 33 V N -1.969 117.925 119.914 -0.033 0.000 3.040 33 V HA 0.937 5.056 4.120 -0.002 0.000 0.312 33 V C -1.056 174.920 176.094 -0.197 0.000 1.115 33 V CA -0.827 61.395 62.300 -0.130 0.000 0.998 33 V CB 1.626 33.404 31.823 -0.075 0.000 1.042 33 V HN 0.994 nan 8.190 nan 0.000 0.433 34 V N 3.512 123.188 119.914 -0.397 0.000 2.447 34 V HA 0.476 4.595 4.120 -0.002 0.000 0.292 34 V C -0.289 175.647 176.094 -0.264 0.000 1.021 34 V CA -0.245 61.767 62.300 -0.481 0.000 0.850 34 V CB 1.472 32.540 31.823 -1.259 0.000 1.005 34 V HN 0.815 nan 8.190 nan 0.000 0.426 35 I N 3.915 124.421 120.570 -0.106 0.000 2.308 35 I HA 0.235 4.404 4.170 -0.002 0.000 0.293 35 I C -0.039 176.082 176.117 0.007 0.000 1.078 35 I CA 0.055 61.335 61.300 -0.033 0.000 1.292 35 I CB 0.720 38.707 38.000 -0.022 0.000 1.423 35 I HN 0.553 nan 8.210 nan 0.000 0.493 36 D N 6.695 127.130 120.400 0.058 0.000 2.313 36 D HA 0.258 4.897 4.640 -0.002 0.000 0.239 36 D C 0.566 176.910 176.300 0.075 0.000 1.142 36 D CA -0.087 53.980 54.000 0.113 0.000 0.847 36 D CB 1.186 42.124 40.800 0.230 0.000 1.082 36 D HN 0.410 nan 8.370 nan 0.000 0.480 37 L N 2.761 124.026 121.223 0.070 0.000 2.585 37 L HA 0.206 4.545 4.340 -0.002 0.000 0.226 37 L C 1.724 178.615 176.870 0.034 0.000 1.113 37 L CA -0.041 54.821 54.840 0.035 0.000 0.876 37 L CB 0.103 42.181 42.059 0.031 0.000 1.072 37 L HN 0.523 nan 8.230 nan 0.000 0.468 38 E N 0.834 121.081 120.200 0.079 0.000 3.145 38 E HA -0.106 4.243 4.350 -0.002 0.000 0.412 38 E C 0.826 177.457 176.600 0.052 0.000 0.371 38 E CA 0.243 56.694 56.400 0.085 0.000 2.392 38 E CB 0.241 30.022 29.700 0.135 0.000 2.126 38 E HN 0.132 nan 8.360 nan 0.000 0.483 39 D N 0.601 121.035 120.400 0.056 0.000 2.149 39 D HA -0.201 4.438 4.640 -0.002 0.000 0.194 39 D C 1.666 177.970 176.300 0.007 0.000 1.001 39 D CA 1.612 55.626 54.000 0.022 0.000 0.849 39 D CB -0.477 40.317 40.800 -0.009 0.000 0.939 39 D HN 0.356 nan 8.370 nan 0.000 0.449 40 A N 0.392 123.223 122.820 0.017 0.000 2.125 40 A HA -0.010 4.309 4.320 -0.002 0.000 0.219 40 A C 1.212 178.797 177.584 0.001 0.000 1.156 40 A CA 1.026 53.071 52.037 0.012 0.000 0.671 40 A CB -0.247 18.776 19.000 0.039 0.000 0.794 40 A HN 0.200 nan 8.150 nan 0.000 0.459 41 V N -4.187 115.722 119.914 -0.009 0.000 2.604 41 V HA 0.634 4.753 4.120 -0.002 0.000 0.305 41 V C -3.173 172.891 176.094 -0.050 0.000 1.043 41 V CA -3.118 59.163 62.300 -0.032 0.000 0.888 41 V CB 1.463 33.256 31.823 -0.049 0.000 0.995 41 V HN 0.048 nan 8.190 nan 0.000 0.429 42 P HA 0.105 nan 4.420 nan 0.000 0.266 42 P C 0.744 177.999 177.300 -0.074 0.000 1.180 42 P CA 0.785 63.860 63.100 -0.042 0.000 0.765 42 P CB 0.365 32.045 31.700 -0.032 0.000 0.806 43 G N 1.357 110.145 108.800 -0.020 0.000 3.581 43 G HA2 0.310 4.269 3.960 -0.002 0.000 0.255 43 G HA3 0.310 4.269 3.960 -0.002 0.000 0.255 43 G C -0.083 174.863 174.900 0.076 0.000 1.121 43 G CA -0.074 45.039 45.100 0.022 0.000 1.739 43 G HN 0.576 nan 8.290 nan 0.000 0.646 44 T N -3.550 110.992 114.554 -0.020 0.000 2.893 44 T HA 0.624 4.973 4.350 -0.002 0.000 0.291 44 T C 1.325 176.040 174.700 0.026 0.000 1.028 44 T CA 0.111 62.245 62.100 0.057 0.000 0.995 44 T CB 2.012 70.896 68.868 0.027 0.000 1.051 44 T HN 0.204 nan 8.240 nan 0.000 0.470 45 A N 1.421 124.344 122.820 0.172 0.000 1.940 45 A HA -0.058 4.261 4.320 -0.002 0.000 0.219 45 A C 1.946 179.564 177.584 0.056 0.000 1.176 45 A CA 1.874 54.029 52.037 0.197 0.000 0.631 45 A CB -0.936 18.175 19.000 0.186 0.000 0.814 45 A HN 0.922 nan 8.150 nan 0.000 0.446 46 E N 0.168 120.386 120.200 0.031 0.000 2.047 46 E HA 0.036 4.385 4.350 -0.002 0.000 0.191 46 E C 2.239 178.826 176.600 -0.023 0.000 0.987 46 E CA 1.314 57.718 56.400 0.007 0.000 0.799 46 E CB -0.525 29.182 29.700 0.011 0.000 0.752 46 E HN 0.562 nan 8.360 nan 0.000 0.449 47 A N 1.314 124.106 122.820 -0.046 0.000 1.898 47 A HA -0.166 4.153 4.320 -0.002 0.000 0.216 47 A C 1.845 179.368 177.584 -0.101 0.000 1.181 47 A CA 1.270 53.268 52.037 -0.066 0.000 0.620 47 A CB -0.236 18.721 19.000 -0.071 0.000 0.819 47 A HN -0.031 nan 8.150 nan 0.000 0.442 48 K N 0.080 120.371 120.400 -0.181 0.000 2.148 48 K HA 0.010 4.329 4.320 -0.002 0.000 0.204 48 K C 2.150 178.693 176.600 -0.095 0.000 1.050 48 K CA 1.262 57.416 56.287 -0.222 0.000 0.942 48 K CB -0.697 31.497 32.500 -0.509 0.000 0.724 48 K HN 0.462 nan 8.250 nan 0.000 0.446 49 A N 1.386 124.176 122.820 -0.050 0.000 1.897 49 A HA 0.038 4.357 4.320 -0.002 0.000 0.215 49 A C 2.416 179.990 177.584 -0.016 0.000 1.181 49 A CA 1.637 53.666 52.037 -0.014 0.000 0.620 49 A CB -0.528 18.476 19.000 0.008 0.000 0.821 49 A HN 0.256 nan 8.150 nan 0.000 0.443 50 A N -0.057 122.751 122.820 -0.020 0.000 1.933 50 A HA 0.164 4.483 4.320 -0.002 0.000 0.218 50 A C 2.408 179.984 177.584 -0.013 0.000 1.175 50 A CA 1.965 53.994 52.037 -0.014 0.000 0.628 50 A CB -0.840 18.151 19.000 -0.014 0.000 0.814 50 A HN 1.023 nan 8.150 nan 0.000 0.444 51 A N -0.339 122.467 122.820 -0.023 0.000 2.014 51 A HA -0.078 4.241 4.320 -0.002 0.000 0.218 51 A C 2.172 179.755 177.584 -0.002 0.000 1.163 51 A CA 1.151 53.178 52.037 -0.017 0.000 0.652 51 A CB -0.391 18.591 19.000 -0.031 0.000 0.808 51 A HN 0.564 nan 8.150 nan 0.000 0.449 52 R N -0.076 120.421 120.500 -0.004 0.000 2.080 52 R HA -0.116 4.223 4.340 -0.002 0.000 0.236 52 R C -0.530 175.792 176.300 0.037 0.000 1.137 52 R CA 1.802 57.907 56.100 0.008 0.000 0.943 52 R CB -1.442 28.853 30.300 -0.009 0.000 0.846 52 R HN 0.481 nan 8.270 nan 0.000 0.431 53 P HA -0.058 nan 4.420 nan 0.000 0.219 53 P C 1.485 178.829 177.300 0.074 0.000 1.150 53 P CA 1.106 64.240 63.100 0.057 0.000 0.814 53 P CB 0.022 31.737 31.700 0.025 0.000 0.787 54 V N 1.159 121.096 119.914 0.039 0.000 2.307 54 V HA -0.197 3.922 4.120 -0.002 0.000 0.245 54 V C 2.878 178.985 176.094 0.022 0.000 1.045 54 V CA 2.352 64.666 62.300 0.024 0.000 1.024 54 V CB -1.667 30.161 31.823 0.009 0.000 0.651 54 V HN 0.104 nan 8.190 nan 0.000 0.449 55 A N -0.724 122.114 122.820 0.029 0.000 1.968 55 A HA -0.242 4.077 4.320 -0.002 0.000 0.217 55 A C 2.080 179.678 177.584 0.023 0.000 1.169 55 A CA 1.961 54.010 52.037 0.019 0.000 0.638 55 A CB -0.766 18.247 19.000 0.023 0.000 0.812 55 A HN 0.748 nan 8.150 nan 0.000 0.446 56 H N 0.475 119.533 119.070 -0.020 0.000 2.293 56 H HA -0.122 4.432 4.556 -0.004 0.000 0.300 56 H C 1.373 176.687 175.328 -0.022 0.000 1.082 56 H CA 2.129 58.164 56.048 -0.023 0.000 1.308 56 H CB -0.084 29.665 29.762 -0.022 0.000 1.375 56 H HN 0.377 nan 8.280 nan 0.000 0.495 57 D N 0.068 120.417 120.400 -0.086 0.000 2.144 57 D HA -0.060 4.579 4.640 -0.002 0.000 0.200 57 D C 2.219 178.447 176.300 -0.120 0.000 0.978 57 D CA 1.239 55.164 54.000 -0.125 0.000 0.833 57 D CB -0.624 40.169 40.800 -0.012 0.000 0.961 57 D HN 0.553 nan 8.370 nan 0.000 0.470 58 A N 1.049 123.822 122.820 -0.077 0.000 1.933 58 A HA -0.014 4.305 4.320 -0.002 0.000 0.218 58 A C 2.301 179.833 177.584 -0.086 0.000 1.175 58 A CA 2.007 54.006 52.037 -0.064 0.000 0.628 58 A CB -0.635 18.341 19.000 -0.039 0.000 0.814 58 A HN 0.227 nan 8.150 nan 0.000 0.444 59 A N -0.215 122.539 122.820 -0.111 0.000 1.902 59 A HA -0.154 4.165 4.320 -0.002 0.000 0.217 59 A C 2.252 179.751 177.584 -0.141 0.000 1.181 59 A CA 1.722 53.688 52.037 -0.117 0.000 0.623 59 A CB -0.493 18.436 19.000 -0.119 0.000 0.818 59 A HN 0.569 nan 8.150 nan 0.000 0.443 60 R N -0.321 120.058 120.500 -0.202 0.000 2.073 60 R HA -0.169 4.170 4.340 -0.002 0.000 0.234 60 R C 1.479 177.711 176.300 -0.114 0.000 1.134 60 R CA 1.926 57.918 56.100 -0.181 0.000 0.952 60 R CB -0.396 29.760 30.300 -0.241 0.000 0.850 60 R HN 0.423 nan 8.270 nan 0.000 0.433 61 D N 0.761 121.102 120.400 -0.099 0.000 2.123 61 D HA -0.183 4.455 4.640 -0.002 0.000 0.196 61 D C 1.855 178.120 176.300 -0.058 0.000 0.992 61 D CA 0.939 54.899 54.000 -0.066 0.000 0.833 61 D CB -0.305 40.462 40.800 -0.054 0.000 0.954 61 D HN 0.177 nan 8.370 nan 0.000 0.455 62 L N 0.881 122.067 121.223 -0.062 0.000 2.017 62 L HA -0.098 4.241 4.340 -0.002 0.000 0.208 62 L C 2.143 178.981 176.870 -0.052 0.000 1.073 62 L CA 1.391 56.200 54.840 -0.052 0.000 0.745 62 L CB -0.555 41.472 42.059 -0.053 0.000 0.894 62 L HN 0.007 nan 8.230 nan 0.000 0.432 63 I N -0.435 120.094 120.570 -0.068 0.000 2.361 63 I HA -0.285 3.884 4.170 -0.002 0.000 0.251 63 I C 2.444 178.522 176.117 -0.064 0.000 1.133 63 I CA 1.132 62.389 61.300 -0.072 0.000 1.413 63 I CB -0.555 37.392 38.000 -0.089 0.000 1.073 63 I HN 0.380 nan 8.210 nan 0.000 0.424 64 A N 0.331 123.116 122.820 -0.057 0.000 2.016 64 A HA 0.088 4.407 4.320 -0.002 0.000 0.217 64 A C 2.444 180.010 177.584 -0.031 0.000 1.162 64 A CA 1.350 53.359 52.037 -0.046 0.000 0.662 64 A CB -0.416 18.557 19.000 -0.044 0.000 0.812 64 A HN 0.402 nan 8.150 nan 0.000 0.450 65 A N -0.878 121.926 122.820 -0.027 0.000 1.984 65 A HA 0.553 4.872 4.320 -0.002 0.000 0.214 65 A C 1.386 178.971 177.584 0.002 0.000 1.173 65 A CA 1.155 53.184 52.037 -0.013 0.000 0.673 65 A CB -0.222 18.768 19.000 -0.016 0.000 0.830 65 A HN 1.137 nan 8.150 nan 0.000 0.453 66 A N -0.223 122.596 122.820 -0.002 0.000 3.105 66 A HA 0.619 4.938 4.320 -0.002 0.000 0.336 66 A C -1.855 175.734 177.584 0.009 0.000 1.042 66 A CA -1.035 51.016 52.037 0.024 0.000 0.851 66 A CB 0.299 19.310 19.000 0.018 0.000 1.068 66 A HN 0.107 nan 8.150 nan 0.000 0.477 67 P HA -0.153 nan 4.420 nan 0.000 0.220 67 P C 0.475 177.624 177.300 -0.252 0.000 1.144 67 P CA 1.503 64.520 63.100 -0.139 0.000 0.800 67 P CB 0.041 31.632 31.700 -0.183 0.000 0.772 68 H N -2.723 116.340 119.070 -0.013 0.000 2.549 68 H HA 0.235 4.790 4.556 -0.002 0.000 0.279 68 H C 0.334 175.660 175.328 -0.004 0.000 1.018 68 H CA -0.491 55.554 56.048 -0.006 0.000 1.175 68 H CB -0.207 29.555 29.762 0.001 0.000 1.485 68 H HN 0.052 nan 8.280 nan 0.000 0.543 69 L N 1.451 122.713 121.223 0.064 0.000 2.305 69 L HA 0.505 4.844 4.340 -0.002 0.000 0.281 69 L C 0.077 176.945 176.870 -0.002 0.000 1.085 69 L CA -0.783 54.079 54.840 0.038 0.000 0.813 69 L CB 0.494 42.566 42.059 0.020 0.000 1.157 69 L HN 0.090 nan 8.230 nan 0.000 0.436 70 A N 5.757 128.587 122.820 0.016 0.000 2.350 70 A HA 0.540 4.859 4.320 -0.002 0.000 0.293 70 A C -0.568 176.996 177.584 -0.034 0.000 1.231 70 A CA -0.406 51.614 52.037 -0.027 0.000 0.883 70 A CB -0.236 18.812 19.000 0.080 0.000 1.133 70 A HN 0.529 nan 8.150 nan 0.000 0.533 71 V N 4.044 123.856 119.914 -0.171 0.000 2.370 71 V HA 0.482 4.601 4.120 -0.002 0.000 0.283 71 V C -0.460 175.471 176.094 -0.271 0.000 1.023 71 V CA -0.077 62.147 62.300 -0.126 0.000 0.857 71 V CB 0.515 32.272 31.823 -0.110 0.000 0.985 71 V HN 0.736 nan 8.190 nan 0.000 0.443 72 F N 3.044 122.897 119.950 -0.161 0.000 2.575 72 F HA 0.752 5.277 4.527 -0.003 0.000 0.330 72 F C -0.004 175.718 175.800 -0.130 0.000 1.056 72 F CA -0.992 56.917 58.000 -0.152 0.000 0.964 72 F CB 2.196 41.061 39.000 -0.225 0.000 1.258 72 F HN 0.143 nan 8.300 nan 0.000 0.484 73 V N 1.828 121.818 119.914 0.127 0.000 2.588 73 V HA 0.464 4.583 4.120 -0.002 0.000 0.304 73 V C -0.661 175.494 176.094 0.100 0.000 1.042 73 V CA -0.921 61.419 62.300 0.067 0.000 0.877 73 V CB 1.947 33.797 31.823 0.046 0.000 0.996 73 V HN 0.659 nan 8.190 nan 0.000 0.425 74 R N 3.733 124.283 120.500 0.083 0.000 2.255 74 R HA 0.688 5.027 4.340 -0.002 0.000 0.326 74 R C -0.444 175.939 176.300 0.138 0.000 0.986 74 R CA -0.362 55.821 56.100 0.138 0.000 0.847 74 R CB 1.477 31.884 30.300 0.178 0.000 1.111 74 R HN 0.693 nan 8.270 nan 0.000 0.452 75 V N 1.390 121.403 119.914 0.164 0.000 3.234 75 V HA 0.457 4.576 4.120 -0.002 0.000 0.317 75 V C 0.158 176.387 176.094 0.225 0.000 1.081 75 V CA -1.056 61.338 62.300 0.156 0.000 1.037 75 V CB 1.352 33.246 31.823 0.118 0.000 1.148 75 V HN 0.735 nan 8.190 nan 0.000 0.453 76 N N 0.480 119.331 118.700 0.252 0.000 2.381 76 N HA 0.415 5.154 4.740 -0.002 0.000 0.254 76 N C 0.214 175.923 175.510 0.332 0.000 1.264 76 N CA 0.344 53.567 53.050 0.289 0.000 0.942 76 N CB 1.205 39.906 38.487 0.356 0.000 1.190 76 N HN 1.137 nan 8.380 nan 0.000 0.495 77 A N 0.799 123.758 122.820 0.231 0.000 2.520 77 A HA -0.031 4.288 4.320 -0.002 0.000 0.235 77 A C 1.536 179.109 177.584 -0.018 0.000 1.065 77 A CA -0.283 51.822 52.037 0.112 0.000 0.764 77 A CB 0.001 19.055 19.000 0.091 0.000 1.002 77 A HN 0.719 nan 8.150 nan 0.000 0.502 78 L N 1.517 122.521 121.223 -0.364 0.000 2.021 78 L HA -0.219 4.120 4.340 -0.002 0.000 0.215 78 L C 1.793 178.322 176.870 -0.569 0.000 1.074 78 L CA 2.269 56.566 54.840 -0.905 0.000 0.760 78 L CB -0.577 40.889 42.059 -0.988 0.000 0.889 78 L HN 0.794 nan 8.230 nan 0.000 0.433 79 H N -0.871 118.118 119.070 -0.135 0.000 2.524 79 H HA 0.290 4.845 4.556 -0.002 0.000 0.280 79 H C 1.033 176.336 175.328 -0.043 0.000 1.018 79 H CA 0.494 56.498 56.048 -0.074 0.000 1.165 79 H CB -0.517 29.209 29.762 -0.060 0.000 1.411 79 H HN 0.478 nan 8.280 nan 0.000 0.569 80 S N 1.581 117.317 115.700 0.059 0.000 2.652 80 S HA 0.191 4.660 4.470 -0.002 0.000 0.270 80 S C -1.518 173.013 174.600 -0.114 0.000 1.243 80 S CA -1.194 56.997 58.200 -0.015 0.000 0.999 80 S CB 2.147 65.399 63.200 0.087 0.000 0.973 80 S HN 0.029 nan 8.310 nan 0.000 0.544 81 P HA 0.128 nan 4.420 nan 0.000 0.255 81 P C -0.316 176.790 177.300 -0.323 0.000 1.301 81 P CA 0.361 63.239 63.100 -0.370 0.000 0.817 81 P CB -0.302 31.125 31.700 -0.455 0.000 1.259 82 Y N -3.035 117.336 120.300 0.118 0.000 2.444 82 Y HA 0.174 4.727 4.550 0.004 0.000 0.252 82 Y C 2.110 178.081 175.900 0.118 0.000 1.091 82 Y CA -0.860 57.300 58.100 0.100 0.000 1.276 82 Y CB -1.094 37.417 38.460 0.085 0.000 1.170 82 Y HN -0.199 nan 8.280 nan 0.000 0.517 83 F N 2.021 122.054 119.950 0.139 0.000 2.043 83 F HA -0.307 4.219 4.527 -0.001 0.000 0.297 83 F C 2.233 178.076 175.800 0.072 0.000 1.118 83 F CA 2.284 60.338 58.000 0.090 0.000 1.202 83 F CB -0.309 38.713 39.000 0.037 0.000 0.965 83 F HN 0.027 nan 8.300 nan 0.000 0.482 84 E N 0.537 120.784 120.200 0.079 0.000 2.068 84 E HA -0.265 4.084 4.350 -0.002 0.000 0.207 84 E C 1.936 178.477 176.600 -0.099 0.000 1.032 84 E CA 2.223 58.606 56.400 -0.028 0.000 0.839 84 E CB -0.500 29.246 29.700 0.076 0.000 0.758 84 E HN 0.478 nan 8.360 nan 0.000 0.457 85 D N -0.019 120.370 120.400 -0.019 0.000 2.264 85 D HA -0.106 4.533 4.640 -0.002 0.000 0.208 85 D C 1.118 177.387 176.300 -0.053 0.000 0.966 85 D CA 0.702 54.691 54.000 -0.019 0.000 0.864 85 D CB -0.165 40.657 40.800 0.036 0.000 0.933 85 D HN 0.234 nan 8.370 nan 0.000 0.499 86 D N 0.485 120.837 120.400 -0.080 0.000 2.178 86 D HA -0.045 4.594 4.640 -0.002 0.000 0.202 86 D C 2.342 178.556 176.300 -0.143 0.000 0.974 86 D CA 0.189 54.136 54.000 -0.088 0.000 0.841 86 D CB -0.104 40.656 40.800 -0.068 0.000 0.953 86 D HN 0.258 nan 8.370 nan 0.000 0.478 87 L N 0.666 121.740 121.223 -0.247 0.000 2.127 87 L HA -0.141 4.198 4.340 -0.002 0.000 0.211 87 L C 2.203 179.005 176.870 -0.114 0.000 1.089 87 L CA 0.758 55.468 54.840 -0.216 0.000 0.757 87 L CB -0.433 41.460 42.059 -0.276 0.000 0.899 87 L HN -0.067 nan 8.230 nan 0.000 0.434 88 S N -0.479 115.160 115.700 -0.102 0.000 2.469 88 S HA -0.102 4.367 4.470 -0.002 0.000 0.238 88 S C 1.934 176.473 174.600 -0.101 0.000 0.998 88 S CA 0.797 58.941 58.200 -0.094 0.000 0.957 88 S CB -0.101 63.043 63.200 -0.093 0.000 0.764 88 S HN 0.222 nan 8.310 nan 0.000 0.514 89 V N 1.534 121.415 119.914 -0.055 0.000 2.788 89 V HA 0.067 4.186 4.120 -0.002 0.000 0.251 89 V C 0.956 177.118 176.094 0.113 0.000 1.068 89 V CA 0.656 62.972 62.300 0.027 0.000 1.090 89 V CB -0.648 31.199 31.823 0.039 0.000 0.710 89 V HN 0.395 nan 8.190 nan 0.000 0.467 90 L N 1.238 122.482 121.223 0.036 0.000 2.467 90 L HA 0.381 4.720 4.340 -0.002 0.000 0.270 90 L C 0.399 177.303 176.870 0.055 0.000 1.205 90 L CA 0.481 55.344 54.840 0.038 0.000 0.828 90 L CB 0.343 42.404 42.059 0.004 0.000 1.101 90 L HN 0.335 nan 8.230 nan 0.000 0.479 91 T N -2.158 112.418 114.554 0.036 0.000 2.894 91 T HA 0.350 4.699 4.350 -0.002 0.000 0.309 91 T C -2.396 172.300 174.700 -0.006 0.000 1.208 91 T CA -1.655 60.463 62.100 0.030 0.000 1.016 91 T CB 2.044 70.938 68.868 0.043 0.000 1.192 91 T HN 0.211 nan 8.240 nan 0.000 0.491 92 P HA -0.022 nan 4.420 nan 0.000 0.223 92 P C 0.896 178.172 177.300 -0.041 0.000 1.144 92 P CA 0.869 63.957 63.100 -0.019 0.000 0.783 92 P CB 0.074 31.767 31.700 -0.012 0.000 0.771 93 E N -0.995 119.176 120.200 -0.049 0.000 2.347 93 E HA -0.013 4.336 4.350 -0.002 0.000 0.196 93 E C 0.646 177.181 176.600 -0.108 0.000 1.008 93 E CA 0.258 56.615 56.400 -0.073 0.000 0.852 93 E CB -0.570 29.087 29.700 -0.072 0.000 0.783 93 E HN 0.280 nan 8.360 nan 0.000 0.505 94 L N 0.447 121.599 121.223 -0.117 0.000 2.452 94 L HA 0.056 4.395 4.340 -0.002 0.000 0.267 94 L C 1.308 178.020 176.870 -0.263 0.000 1.188 94 L CA -0.120 54.604 54.840 -0.193 0.000 0.821 94 L CB 0.856 42.820 42.059 -0.159 0.000 1.102 94 L HN -0.016 nan 8.230 nan 0.000 0.470 95 S N 0.236 115.640 115.700 -0.494 0.000 2.461 95 S HA 0.174 4.643 4.470 -0.002 0.000 0.228 95 S C 0.528 174.801 174.600 -0.546 0.000 1.005 95 S CA 0.655 58.529 58.200 -0.544 0.000 0.942 95 S CB 0.238 62.981 63.200 -0.763 0.000 0.776 95 S HN 0.925 nan 8.310 nan 0.000 0.514 96 G N -0.210 108.149 108.800 -0.735 0.000 2.342 96 G HA2 0.447 4.406 3.960 -0.002 0.000 0.297 96 G HA3 0.447 4.406 3.960 -0.002 0.000 0.297 96 G C -2.141 172.834 174.900 0.125 0.000 1.313 96 G CA -0.356 44.681 45.100 -0.105 0.000 0.830 96 G HN 0.165 nan 8.290 nan 0.000 0.506 97 V N -0.103 120.017 119.914 0.343 0.000 2.588 97 V HA 0.702 4.821 4.120 -0.002 0.000 0.304 97 V C -0.692 175.604 176.094 0.336 0.000 1.042 97 V CA -0.677 61.796 62.300 0.288 0.000 0.877 97 V CB 1.705 33.642 31.823 0.189 0.000 0.996 97 V HN 0.847 nan 8.190 nan 0.000 0.425 98 V N 7.182 127.260 119.914 0.274 0.000 2.406 98 V HA 0.435 4.554 4.120 -0.002 0.000 0.272 98 V C -0.101 176.152 176.094 0.265 0.000 1.043 98 V CA -0.403 62.047 62.300 0.251 0.000 0.915 98 V CB 1.388 33.322 31.823 0.185 0.000 0.988 98 V HN 0.650 nan 8.190 nan 0.000 0.466 99 V N 8.137 128.206 119.914 0.259 0.000 2.313 99 V HA 0.368 4.487 4.120 -0.002 0.000 0.278 99 V C -1.952 174.255 176.094 0.187 0.000 1.017 99 V CA -1.601 60.838 62.300 0.231 0.000 0.823 99 V CB 1.603 33.544 31.823 0.196 0.000 1.010 99 V HN 0.731 nan 8.190 nan 0.000 0.443 100 P HA 0.220 nan 4.420 nan 0.000 0.276 100 P C -0.234 177.132 177.300 0.110 0.000 1.244 100 P CA -0.366 62.854 63.100 0.201 0.000 0.801 100 P CB 0.660 32.511 31.700 0.252 0.000 1.006 101 K N -0.294 120.158 120.400 0.088 0.000 3.071 101 K HA -0.170 4.149 4.320 -0.002 0.000 0.262 101 K C 0.022 176.652 176.600 0.051 0.000 0.977 101 K CA 0.216 56.548 56.287 0.075 0.000 0.721 101 K CB -1.855 30.700 32.500 0.092 0.000 1.293 101 K HN 0.454 nan 8.250 nan 0.000 0.475 102 L N 0.725 121.963 121.223 0.025 0.000 2.426 102 L HA 0.018 4.357 4.340 -0.002 0.000 0.271 102 L C 1.468 178.368 176.870 0.049 0.000 1.169 102 L CA 0.505 55.355 54.840 0.017 0.000 0.836 102 L CB 0.526 42.588 42.059 0.004 0.000 1.112 102 L HN 0.259 nan 8.230 nan 0.000 0.465 103 E N 2.621 122.857 120.200 0.059 0.000 2.639 103 E HA 0.280 4.629 4.350 -0.002 0.000 0.225 103 E C -0.615 176.036 176.600 0.086 0.000 0.921 103 E CA 0.112 56.563 56.400 0.085 0.000 1.184 103 E CB 1.086 30.841 29.700 0.091 0.000 1.160 103 E HN 0.548 nan 8.360 nan 0.000 0.547 104 M N -1.114 118.526 119.600 0.066 0.000 2.578 104 M HA 0.321 4.800 4.480 -0.002 0.000 0.276 104 M C 0.740 177.065 176.300 0.042 0.000 1.245 104 M CA -0.594 54.744 55.300 0.063 0.000 0.871 104 M CB 1.705 34.343 32.600 0.063 0.000 1.722 104 M HN 0.014 nan 8.290 nan 0.000 0.473 105 G N 0.034 108.858 108.800 0.039 0.000 2.422 105 G HA2 -0.034 3.925 3.960 -0.002 0.000 0.218 105 G HA3 -0.034 3.925 3.960 -0.002 0.000 0.218 105 G C 1.276 176.188 174.900 0.020 0.000 1.140 105 G CA 1.213 46.328 45.100 0.025 0.000 0.775 105 G HN 0.815 nan 8.290 nan 0.000 0.545 106 A N 1.007 123.842 122.820 0.025 0.000 1.933 106 A HA -0.003 4.316 4.320 -0.002 0.000 0.218 106 A C 2.148 179.738 177.584 0.010 0.000 1.175 106 A CA 1.792 53.841 52.037 0.021 0.000 0.628 106 A CB -0.300 18.717 19.000 0.029 0.000 0.814 106 A HN 0.471 nan 8.150 nan 0.000 0.444 107 E N -0.145 120.059 120.200 0.006 0.000 2.072 107 E HA -0.089 4.260 4.350 -0.002 0.000 0.191 107 E C 2.271 178.837 176.600 -0.057 0.000 0.985 107 E CA 0.906 57.279 56.400 -0.044 0.000 0.801 107 E CB -0.281 29.391 29.700 -0.048 0.000 0.750 107 E HN 0.619 nan 8.360 nan 0.000 0.452 108 A N 1.530 124.340 122.820 -0.017 0.000 1.969 108 A HA -0.141 4.178 4.320 -0.002 0.000 0.218 108 A C 2.064 179.656 177.584 0.014 0.000 1.169 108 A CA 0.981 53.019 52.037 0.002 0.000 0.635 108 A CB -0.270 18.740 19.000 0.017 0.000 0.810 108 A HN 0.054 nan 8.150 nan 0.000 0.445 109 R N -0.690 119.816 120.500 0.010 0.000 2.092 109 R HA -0.104 4.235 4.340 -0.002 0.000 0.231 109 R C 2.419 178.731 176.300 0.020 0.000 1.119 109 R CA 1.435 57.545 56.100 0.017 0.000 0.970 109 R CB -0.287 30.022 30.300 0.015 0.000 0.864 109 R HN 0.667 nan 8.270 nan 0.000 0.440 110 Q N 0.116 119.919 119.800 0.004 0.000 2.050 110 Q HA -0.137 4.202 4.340 -0.002 0.000 0.202 110 Q C 2.230 178.250 176.000 0.033 0.000 0.980 110 Q CA 1.570 57.376 55.803 0.005 0.000 0.840 110 Q CB -0.039 28.675 28.738 -0.040 0.000 0.898 110 Q HN 0.159 nan 8.270 nan 0.000 0.424 111 V N 0.955 120.881 119.914 0.019 0.000 2.287 111 V HA -0.311 3.808 4.120 -0.002 0.000 0.248 111 V C 2.289 178.468 176.094 0.142 0.000 1.053 111 V CA 1.916 64.287 62.300 0.120 0.000 1.027 111 V CB -1.043 30.839 31.823 0.100 0.000 0.646 111 V HN 0.416 nan 8.190 nan 0.000 0.447 112 A N -0.922 121.951 122.820 0.089 0.000 1.908 112 A HA -0.327 3.992 4.320 -0.002 0.000 0.218 112 A C 2.265 179.891 177.584 0.069 0.000 1.181 112 A CA 2.271 54.354 52.037 0.077 0.000 0.627 112 A CB -0.572 18.459 19.000 0.051 0.000 0.818 112 A HN 0.613 nan 8.150 nan 0.000 0.445 113 Q N -0.990 118.847 119.800 0.061 0.000 2.079 113 Q HA -0.137 4.202 4.340 -0.002 0.000 0.200 113 Q C 2.147 178.187 176.000 0.066 0.000 0.974 113 Q CA 1.660 57.495 55.803 0.054 0.000 0.840 113 Q CB -0.187 28.577 28.738 0.044 0.000 0.898 113 Q HN 0.713 nan 8.270 nan 0.000 0.430 114 M N 0.101 119.759 119.600 0.097 0.000 2.117 114 M HA -0.199 4.280 4.480 -0.002 0.000 0.262 114 M C 2.147 178.497 176.300 0.084 0.000 1.065 114 M CA 1.257 56.624 55.300 0.112 0.000 1.114 114 M CB -0.211 32.512 32.600 0.206 0.000 1.361 114 M HN 0.291 nan 8.290 nan 0.000 0.408 115 L N -0.296 120.982 121.223 0.093 0.000 2.046 115 L HA -0.245 4.094 4.340 -0.002 0.000 0.208 115 L C 2.693 179.588 176.870 0.042 0.000 1.077 115 L CA 1.454 56.331 54.840 0.062 0.000 0.747 115 L CB -0.706 41.401 42.059 0.080 0.000 0.896 115 L HN 0.434 nan 8.230 nan 0.000 0.432 116 Q N 0.401 120.228 119.800 0.044 0.000 2.084 116 Q HA -0.242 4.097 4.340 -0.002 0.000 0.202 116 Q C 1.888 177.903 176.000 0.025 0.000 0.978 116 Q CA 1.625 57.447 55.803 0.032 0.000 0.844 116 Q CB 0.053 28.809 28.738 0.031 0.000 0.898 116 Q HN 0.513 nan 8.270 nan 0.000 0.426 117 E N -0.529 119.689 120.200 0.030 0.000 2.418 117 E HA -0.087 4.262 4.350 -0.002 0.000 0.197 117 E C 1.323 177.933 176.600 0.016 0.000 1.026 117 E CA 0.233 56.648 56.400 0.024 0.000 0.862 117 E CB 0.314 30.032 29.700 0.029 0.000 0.799 117 E HN 0.197 nan 8.360 nan 0.000 0.518 118 R N -0.167 120.341 120.500 0.014 0.000 2.393 118 R HA 0.168 4.507 4.340 -0.002 0.000 0.244 118 R C 0.255 176.556 176.300 0.002 0.000 0.920 118 R CA 0.019 56.120 56.100 0.002 0.000 1.076 118 R CB 0.526 30.820 30.300 -0.010 0.000 1.119 118 R HN -0.094 nan 8.270 nan 0.000 0.524 119 S N 0.850 116.555 115.700 0.008 0.000 3.706 119 S HA -0.136 4.333 4.470 -0.002 0.000 0.363 119 S C 0.007 174.611 174.600 0.007 0.000 0.999 119 S CA 0.430 58.634 58.200 0.007 0.000 1.143 119 S CB -1.282 61.920 63.200 0.004 0.000 0.902 119 S HN 0.355 nan 8.310 nan 0.000 0.476 120 L N 0.242 121.472 121.223 0.012 0.000 2.637 120 L HA 0.293 4.632 4.340 -0.002 0.000 0.241 120 L C -2.647 174.237 176.870 0.024 0.000 1.398 120 L CA -1.610 53.238 54.840 0.013 0.000 0.895 120 L CB 1.247 43.311 42.059 0.009 0.000 1.183 120 L HN -0.074 nan 8.230 nan 0.000 0.497 121 P HA 0.153 nan 4.420 nan 0.000 0.267 121 P C -0.831 176.490 177.300 0.034 0.000 1.328 121 P CA 0.636 63.753 63.100 0.028 0.000 0.990 121 P CB 0.226 31.937 31.700 0.018 0.000 1.168 122 L N 6.167 127.423 121.223 0.055 0.000 2.385 122 L HA 0.493 4.832 4.340 -0.002 0.000 0.273 122 L C -2.235 174.713 176.870 0.130 0.000 0.990 122 L CA -2.646 52.240 54.840 0.078 0.000 0.821 122 L CB 2.300 44.402 42.059 0.072 0.000 1.279 122 L HN 0.075 nan 8.230 nan 0.000 0.412 123 P HA 0.166 nan 4.420 nan 0.000 0.268 123 P C -0.778 176.734 177.300 0.354 0.000 1.208 123 P CA 0.074 63.288 63.100 0.191 0.000 0.777 123 P CB 0.629 32.424 31.700 0.159 0.000 0.875 124 I N 2.072 122.813 120.570 0.285 0.000 2.359 124 I HA 0.283 4.451 4.170 -0.002 0.000 0.294 124 I C 0.209 176.613 176.117 0.478 0.000 0.987 124 I CA -0.604 60.899 61.300 0.339 0.000 1.225 124 I CB 1.040 39.161 38.000 0.201 0.000 1.366 124 I HN 0.146 nan 8.210 nan 0.000 0.466 125 L N 6.700 128.224 121.223 0.502 0.000 2.297 125 L HA 0.561 4.900 4.340 -0.002 0.000 0.277 125 L C 0.287 177.326 176.870 0.281 0.000 1.040 125 L CA -0.463 54.658 54.840 0.468 0.000 0.867 125 L CB 0.711 42.875 42.059 0.174 0.000 1.244 125 L HN 0.746 nan 8.230 nan 0.000 0.433 126 A N 3.544 126.480 122.820 0.193 0.000 2.450 126 A HA 0.530 4.849 4.320 -0.002 0.000 0.255 126 A C 0.509 177.968 177.584 -0.208 0.000 1.096 126 A CA 0.039 52.102 52.037 0.044 0.000 0.778 126 A CB 0.479 19.497 19.000 0.030 0.000 1.031 126 A HN 0.792 nan 8.150 nan 0.000 0.494 127 G N 1.817 110.434 108.800 -0.305 0.000 2.356 127 G HA2 0.523 4.482 3.960 -0.002 0.000 0.312 127 G HA3 0.523 4.482 3.960 -0.002 0.000 0.312 127 G C -0.495 174.166 174.900 -0.398 0.000 1.096 127 G CA -0.480 44.103 45.100 -0.862 0.000 0.950 127 G HN 0.658 nan 8.290 nan 0.000 0.428 128 L N 3.332 124.340 121.223 -0.359 0.000 2.297 128 L HA 0.405 4.744 4.340 -0.002 0.000 0.277 128 L C 0.533 177.481 176.870 0.130 0.000 1.040 128 L CA -0.319 54.512 54.840 -0.015 0.000 0.867 128 L CB 0.828 42.921 42.059 0.058 0.000 1.244 128 L HN 0.836 nan 8.230 nan 0.000 0.433 129 E N 1.494 121.787 120.200 0.155 0.000 3.293 129 E HA 0.183 4.532 4.350 -0.002 0.000 0.174 129 E C -0.445 176.320 176.600 0.275 0.000 0.958 129 E CA -0.349 56.179 56.400 0.214 0.000 1.352 129 E CB 0.884 30.662 29.700 0.131 0.000 1.066 129 E HN 0.485 nan 8.360 nan 0.000 0.448 130 T N -4.849 109.907 114.554 0.337 0.000 2.816 130 T HA 0.505 4.854 4.350 -0.002 0.000 0.299 130 T C 1.145 176.044 174.700 0.331 0.000 1.230 130 T CA -0.268 61.978 62.100 0.243 0.000 1.007 130 T CB 1.154 70.102 68.868 0.134 0.000 1.289 130 T HN -0.026 nan 8.240 nan 0.000 0.508 131 G N 0.459 109.343 108.800 0.139 0.000 2.491 131 G HA2 -0.036 3.923 3.960 -0.002 0.000 0.218 131 G HA3 -0.036 3.923 3.960 -0.002 0.000 0.218 131 G C 1.694 176.766 174.900 0.287 0.000 1.180 131 G CA 1.195 46.416 45.100 0.202 0.000 0.774 131 G HN 1.268 nan 8.290 nan 0.000 0.562 132 A N 0.745 123.671 122.820 0.176 0.000 1.933 132 A HA 0.175 4.494 4.320 -0.002 0.000 0.218 132 A C 2.715 180.439 177.584 0.233 0.000 1.175 132 A CA 2.059 54.205 52.037 0.181 0.000 0.628 132 A CB -1.032 18.023 19.000 0.091 0.000 0.814 132 A HN 0.578 nan 8.150 nan 0.000 0.444 133 G N -0.582 108.345 108.800 0.212 0.000 2.418 133 G HA2 -0.124 3.835 3.960 -0.002 0.000 0.217 133 G HA3 -0.124 3.835 3.960 -0.002 0.000 0.217 133 G C 1.498 176.514 174.900 0.193 0.000 1.158 133 G CA 1.303 46.511 45.100 0.180 0.000 0.771 133 G HN 0.321 nan 8.290 nan 0.000 0.545 134 V N -0.252 119.826 119.914 0.273 0.000 2.379 134 V HA -0.087 4.032 4.120 -0.002 0.000 0.245 134 V C 2.289 178.495 176.094 0.185 0.000 1.044 134 V CA 1.411 63.826 62.300 0.191 0.000 1.036 134 V CB -0.530 31.435 31.823 0.236 0.000 0.664 134 V HN 0.617 nan 8.190 nan 0.000 0.453 135 W N 1.418 122.789 121.300 0.118 0.000 2.338 135 W HA -0.151 4.508 4.660 -0.002 0.000 0.304 135 W C 1.375 177.922 176.519 0.046 0.000 1.212 135 W CA 1.647 59.046 57.345 0.091 0.000 1.264 135 W CB -0.176 29.344 29.460 0.100 0.000 1.142 135 W HN 0.330 nan 8.180 nan 0.000 0.512 136 N N 0.484 119.348 118.700 0.273 0.000 2.320 136 N HA 0.097 4.836 4.740 -0.002 0.000 0.237 136 N C 1.372 176.919 175.510 0.060 0.000 1.129 136 N CA 0.656 53.797 53.050 0.151 0.000 0.854 136 N CB 0.143 38.739 38.487 0.182 0.000 1.083 136 N HN 0.035 nan 8.380 nan 0.000 0.504 137 A N 1.442 124.275 122.820 0.021 0.000 1.892 137 A HA -0.234 4.085 4.320 -0.002 0.000 0.218 137 A C 2.315 179.878 177.584 -0.034 0.000 1.188 137 A CA 1.459 53.487 52.037 -0.015 0.000 0.631 137 A CB -0.406 18.556 19.000 -0.063 0.000 0.822 137 A HN 0.313 nan 8.150 nan 0.000 0.447 138 R N -0.520 119.946 120.500 -0.057 0.000 2.066 138 R HA -0.137 4.202 4.340 -0.002 0.000 0.232 138 R C 2.125 178.407 176.300 -0.030 0.000 1.131 138 R CA 1.719 57.786 56.100 -0.056 0.000 0.955 138 R CB -0.312 29.944 30.300 -0.074 0.000 0.851 138 R HN 0.666 nan 8.270 nan 0.000 0.432 139 E N 0.061 120.253 120.200 -0.012 0.000 2.153 139 E HA -0.177 4.171 4.350 -0.002 0.000 0.194 139 E C 1.907 178.512 176.600 0.008 0.000 0.988 139 E CA 1.380 57.783 56.400 0.004 0.000 0.811 139 E CB 0.002 29.717 29.700 0.025 0.000 0.746 139 E HN 0.425 nan 8.360 nan 0.000 0.466 140 I N 0.180 120.757 120.570 0.012 0.000 2.233 140 I HA -0.253 3.916 4.170 -0.002 0.000 0.243 140 I C 2.291 178.409 176.117 0.002 0.000 1.093 140 I CA 0.955 62.263 61.300 0.013 0.000 1.380 140 I CB -0.119 37.893 38.000 0.020 0.000 1.067 140 I HN 0.159 nan 8.210 nan 0.000 0.413 141 M N 0.375 119.969 119.600 -0.010 0.000 2.476 141 M HA -0.138 4.341 4.480 -0.002 0.000 0.262 141 M C 1.917 178.200 176.300 -0.029 0.000 1.079 141 M CA 1.176 56.464 55.300 -0.020 0.000 1.104 141 M CB -0.369 32.212 32.600 -0.032 0.000 1.409 141 M HN 0.305 nan 8.290 nan 0.000 0.467 142 E N 0.118 120.303 120.200 -0.025 0.000 2.427 142 E HA 0.043 4.392 4.350 -0.002 0.000 0.196 142 E C 0.213 176.801 176.600 -0.022 0.000 1.028 142 E CA 0.131 56.515 56.400 -0.027 0.000 0.864 142 E CB -0.066 29.620 29.700 -0.024 0.000 0.813 142 E HN 0.185 nan 8.360 nan 0.000 0.514 143 V N 3.491 123.397 119.914 -0.014 0.000 2.540 143 V HA -0.039 4.080 4.120 -0.002 0.000 0.297 143 V C -1.300 174.783 176.094 -0.019 0.000 1.024 143 V CA -0.766 61.529 62.300 -0.008 0.000 1.105 143 V CB 0.986 32.811 31.823 0.004 0.000 0.938 143 V HN 0.115 nan 8.190 nan 0.000 0.482 144 P HA -0.167 nan 4.420 nan 0.000 0.216 144 P C 1.240 178.515 177.300 -0.041 0.000 1.157 144 P CA 1.123 64.204 63.100 -0.032 0.000 0.880 144 P CB 0.244 31.931 31.700 -0.022 0.000 0.791 145 E N -1.170 119.019 120.200 -0.019 0.000 2.409 145 E HA -0.029 4.320 4.350 -0.002 0.000 0.198 145 E C 0.251 176.840 176.600 -0.018 0.000 1.024 145 E CA 0.298 56.692 56.400 -0.010 0.000 0.861 145 E CB -0.582 29.134 29.700 0.027 0.000 0.788 145 E HN 0.074 nan 8.360 nan 0.000 0.521 146 V N 1.011 120.910 119.914 -0.026 0.000 2.427 146 V HA 0.237 4.356 4.120 -0.002 0.000 0.268 146 V C 0.914 176.923 176.094 -0.142 0.000 1.046 146 V CA 0.410 62.697 62.300 -0.021 0.000 0.970 146 V CB 1.013 32.839 31.823 0.006 0.000 1.001 146 V HN 0.222 nan 8.190 nan 0.000 0.476 147 A N 5.683 128.328 122.820 -0.291 0.000 2.035 147 A HA 0.326 4.645 4.320 -0.002 0.000 0.208 147 A C 0.529 177.692 177.584 -0.702 0.000 1.206 147 A CA 0.196 51.785 52.037 -0.746 0.000 0.773 147 A CB 0.486 18.555 19.000 -1.553 0.000 0.878 147 A HN 0.713 nan 8.150 nan 0.000 0.469 148 W N -2.502 118.836 121.300 0.064 0.000 3.062 148 W HA 0.690 5.350 4.660 -0.000 0.000 0.336 148 W C -0.577 175.969 176.519 0.044 0.000 1.224 148 W CA -0.622 56.752 57.345 0.048 0.000 1.159 148 W CB 1.522 31.008 29.460 0.043 0.000 1.454 148 W HN 0.251 nan 8.180 nan 0.000 0.569 149 A N 1.243 124.246 122.820 0.305 0.000 2.574 149 A HA 0.773 5.092 4.320 -0.002 0.000 0.297 149 A C -2.049 175.674 177.584 0.232 0.000 1.062 149 A CA -0.716 51.427 52.037 0.176 0.000 0.686 149 A CB 1.520 20.563 19.000 0.072 0.000 1.285 149 A HN 0.644 nan 8.150 nan 0.000 0.403 150 Y N -0.385 120.025 120.300 0.183 0.000 2.509 150 Y HA 0.821 5.371 4.550 -0.001 0.000 0.341 150 Y C -0.974 175.081 175.900 0.259 0.000 1.038 150 Y CA -2.219 56.003 58.100 0.203 0.000 1.089 150 Y CB 1.111 39.644 38.460 0.121 0.000 1.241 150 Y HN 0.664 nan 8.280 nan 0.000 0.468 151 F N 2.723 122.847 119.950 0.290 0.000 2.404 151 F HA 0.737 5.263 4.527 -0.000 0.000 0.354 151 F C 0.107 176.040 175.800 0.221 0.000 1.122 151 F CA -1.799 56.295 58.000 0.157 0.000 1.080 151 F CB 1.201 40.274 39.000 0.122 0.000 1.131 151 F HN 0.837 nan 8.300 nan 0.000 0.471 152 G N 5.251 113.891 108.800 -0.268 0.000 2.741 152 G HA2 0.476 4.435 3.960 -0.002 0.000 0.336 152 G HA3 0.476 4.435 3.960 -0.002 0.000 0.336 152 G C 0.563 175.057 174.900 -0.677 0.000 1.022 152 G CA -0.016 44.922 45.100 -0.271 0.000 1.193 152 G HN 1.065 nan 8.290 nan 0.000 0.455 153 A N 2.379 124.646 122.820 -0.921 0.000 1.902 153 A HA -0.052 4.266 4.320 -0.002 0.000 0.217 153 A C 2.243 179.731 177.584 -0.160 0.000 1.181 153 A CA 1.482 53.142 52.037 -0.629 0.000 0.623 153 A CB -0.104 18.673 19.000 -0.373 0.000 0.818 153 A HN 0.493 nan 8.150 nan 0.000 0.443 154 E N 0.576 120.690 120.200 -0.144 0.000 2.023 154 E HA -0.200 4.149 4.350 -0.002 0.000 0.196 154 E C 1.525 178.120 176.600 -0.009 0.000 1.003 154 E CA 1.627 57.991 56.400 -0.059 0.000 0.809 154 E CB -0.607 29.046 29.700 -0.078 0.000 0.755 154 E HN 0.573 nan 8.360 nan 0.000 0.449 155 D N -0.423 119.977 120.400 -0.001 0.000 2.219 155 D HA -0.115 4.524 4.640 -0.002 0.000 0.205 155 D C 1.784 178.135 176.300 0.084 0.000 0.970 155 D CA 0.459 54.484 54.000 0.041 0.000 0.851 155 D CB -0.333 40.503 40.800 0.061 0.000 0.943 155 D HN 0.195 nan 8.370 nan 0.000 0.488 156 Y N 1.625 121.919 120.300 -0.010 0.000 2.114 156 Y HA -0.265 4.283 4.550 -0.002 0.000 0.284 156 Y C 2.503 178.452 175.900 0.082 0.000 1.143 156 Y CA 2.435 60.585 58.100 0.082 0.000 1.135 156 Y CB -0.692 37.871 38.460 0.172 0.000 0.980 156 Y HN 0.056 nan 8.280 nan 0.000 0.499 157 T N -3.617 111.018 114.554 0.135 0.000 2.788 157 T HA -0.165 4.184 4.350 -0.002 0.000 0.268 157 T C 1.819 176.498 174.700 -0.035 0.000 1.044 157 T CA 1.808 63.931 62.100 0.038 0.000 1.139 157 T CB -1.086 67.841 68.868 0.100 0.000 0.867 157 T HN 0.343 nan 8.240 nan 0.000 0.454 158 T N 1.737 116.282 114.554 -0.016 0.000 2.746 158 T HA -0.085 4.264 4.350 -0.002 0.000 0.267 158 T C 1.738 176.409 174.700 -0.048 0.000 1.039 158 T CA 1.621 63.708 62.100 -0.022 0.000 1.142 158 T CB -0.673 68.191 68.868 -0.006 0.000 0.866 158 T HN 0.541 nan 8.240 nan 0.000 0.444 159 D N 0.468 120.826 120.400 -0.070 0.000 2.144 159 D HA -0.051 4.588 4.640 -0.002 0.000 0.199 159 D C 1.541 177.761 176.300 -0.134 0.000 0.984 159 D CA 0.697 54.643 54.000 -0.089 0.000 0.834 159 D CB -0.166 40.583 40.800 -0.086 0.000 0.955 159 D HN 0.161 nan 8.370 nan 0.000 0.465 160 L N -0.648 120.451 121.223 -0.207 0.000 2.591 160 L HA 0.326 4.665 4.340 -0.002 0.000 0.228 160 L C 1.701 178.510 176.870 -0.102 0.000 1.133 160 L CA 0.822 55.550 54.840 -0.187 0.000 0.880 160 L CB 0.039 41.928 42.059 -0.283 0.000 1.033 160 L HN 0.265 nan 8.230 nan 0.000 0.450 161 G N -1.161 107.593 108.800 -0.075 0.000 2.147 161 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.244 161 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.244 161 G C 0.696 175.578 174.900 -0.029 0.000 1.005 161 G CA 0.087 45.161 45.100 -0.044 0.000 0.713 161 G HN 0.628 nan 8.290 nan 0.000 0.515 162 G N -0.922 107.861 108.800 -0.028 0.000 2.543 162 G HA2 0.664 4.623 3.960 -0.002 0.000 0.267 162 G HA3 0.664 4.623 3.960 -0.002 0.000 0.267 162 G C -0.149 174.758 174.900 0.012 0.000 1.406 162 G CA 0.033 45.134 45.100 0.001 0.000 1.048 162 G HN 0.608 nan 8.290 nan 0.000 0.548 163 K N -0.668 119.750 120.400 0.029 0.000 2.525 163 K HA 0.333 4.652 4.320 -0.002 0.000 0.254 163 K C -0.634 175.988 176.600 0.038 0.000 0.934 163 K CA -0.797 55.505 56.287 0.025 0.000 0.802 163 K CB 1.610 34.119 32.500 0.016 0.000 1.295 163 K HN 0.314 nan 8.250 nan 0.000 0.433 164 R N 1.466 121.984 120.500 0.030 0.000 2.441 164 R HA 0.280 4.619 4.340 -0.002 0.000 0.284 164 R C -0.115 176.197 176.300 0.020 0.000 1.070 164 R CA -0.212 55.907 56.100 0.031 0.000 1.047 164 R CB 1.433 31.742 30.300 0.015 0.000 1.016 164 R HN 0.883 nan 8.270 nan 0.000 0.477 165 T N -1.241 113.326 114.554 0.022 0.000 2.916 165 T HA 0.407 4.756 4.350 -0.002 0.000 0.292 165 T C -1.978 172.725 174.700 0.004 0.000 1.064 165 T CA -1.746 60.362 62.100 0.013 0.000 1.011 165 T CB 2.180 71.059 68.868 0.019 0.000 1.152 165 T HN 0.145 nan 8.240 nan 0.000 0.510 166 P HA 0.083 nan 4.420 nan 0.000 0.216 166 P C 1.831 179.122 177.300 -0.016 0.000 1.153 166 P CA 1.223 64.315 63.100 -0.013 0.000 0.848 166 P CB -0.386 31.308 31.700 -0.011 0.000 0.787 167 G N -0.930 107.867 108.800 -0.005 0.000 2.422 167 G HA2 -0.014 3.945 3.960 -0.002 0.000 0.218 167 G HA3 -0.014 3.945 3.960 -0.002 0.000 0.218 167 G C 1.235 176.137 174.900 0.003 0.000 1.146 167 G CA 0.875 45.972 45.100 -0.004 0.000 0.769 167 G HN 0.473 nan 8.290 nan 0.000 0.547 168 G N -0.228 108.583 108.800 0.017 0.000 2.143 168 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.248 168 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.248 168 G C 1.152 176.087 174.900 0.058 0.000 0.991 168 G CA 0.513 45.636 45.100 0.038 0.000 0.689 168 G HN 0.459 nan 8.290 nan 0.000 0.522 169 L N 0.576 121.829 121.223 0.049 0.000 2.187 169 L HA -0.086 4.253 4.340 -0.002 0.000 0.213 169 L C 2.894 179.815 176.870 0.085 0.000 1.100 169 L CA 1.845 56.720 54.840 0.058 0.000 0.765 169 L CB -0.266 41.819 42.059 0.044 0.000 0.904 169 L HN 0.611 nan 8.230 nan 0.000 0.437 170 E N 0.960 121.217 120.200 0.095 0.000 2.418 170 E HA -0.130 4.219 4.350 -0.002 0.000 0.197 170 E C 1.416 178.138 176.600 0.204 0.000 1.026 170 E CA 1.559 58.037 56.400 0.129 0.000 0.862 170 E CB -0.093 29.677 29.700 0.115 0.000 0.799 170 E HN 0.470 nan 8.360 nan 0.000 0.518 171 V N -2.219 117.811 119.914 0.193 0.000 3.346 171 V HA 0.204 4.323 4.120 -0.002 0.000 0.309 171 V C 1.767 177.929 176.094 0.113 0.000 1.457 171 V CA -0.131 62.306 62.300 0.229 0.000 1.069 171 V CB -0.073 31.961 31.823 0.352 0.000 0.944 171 V HN 0.058 nan 8.190 nan 0.000 0.449 172 L N 0.760 122.045 121.223 0.103 0.000 2.042 172 L HA -0.052 4.287 4.340 -0.002 0.000 0.210 172 L C 2.306 179.193 176.870 0.029 0.000 1.076 172 L CA 2.730 57.603 54.840 0.055 0.000 0.749 172 L CB -0.925 41.172 42.059 0.065 0.000 0.893 172 L HN 0.564 nan 8.230 nan 0.000 0.432 173 Y N 0.110 120.380 120.300 -0.050 0.000 2.097 173 Y HA -0.270 4.279 4.550 -0.002 0.000 0.282 173 Y C 2.380 178.172 175.900 -0.181 0.000 1.152 173 Y CA 2.290 60.347 58.100 -0.071 0.000 1.136 173 Y CB -0.654 37.802 38.460 -0.007 0.000 0.975 173 Y HN 0.233 nan 8.280 nan 0.000 0.498 174 A N 0.778 123.506 122.820 -0.153 0.000 1.877 174 A HA -0.202 4.117 4.320 -0.002 0.000 0.216 174 A C 2.407 179.438 177.584 -0.922 0.000 1.186 174 A CA 1.807 53.477 52.037 -0.612 0.000 0.620 174 A CB -0.869 17.536 19.000 -0.991 0.000 0.822 174 A HN 0.539 nan 8.150 nan 0.000 0.443 175 R N -0.230 119.771 120.500 -0.831 0.000 2.127 175 R HA -0.103 4.236 4.340 -0.002 0.000 0.238 175 R C 2.287 178.482 176.300 -0.175 0.000 1.134 175 R CA 1.659 57.434 56.100 -0.541 0.000 0.975 175 R CB -0.217 30.014 30.300 -0.115 0.000 0.865 175 R HN 0.564 nan 8.270 nan 0.000 0.447 176 S N 0.276 115.850 115.700 -0.210 0.000 2.387 176 S HA -0.144 4.324 4.470 -0.002 0.000 0.226 176 S C 1.735 176.182 174.600 -0.255 0.000 1.026 176 S CA 0.863 58.966 58.200 -0.161 0.000 0.972 176 S CB -0.042 63.069 63.200 -0.149 0.000 0.814 176 S HN 0.398 nan 8.310 nan 0.000 0.477 177 Q N 0.996 120.560 119.800 -0.392 0.000 2.079 177 Q HA -0.077 4.262 4.340 -0.002 0.000 0.200 177 Q C 2.008 177.825 176.000 -0.305 0.000 0.974 177 Q CA 1.330 56.894 55.803 -0.398 0.000 0.840 177 Q CB -0.156 28.260 28.738 -0.536 0.000 0.898 177 Q HN 0.330 nan 8.270 nan 0.000 0.430 178 V N 0.899 120.625 119.914 -0.313 0.000 2.343 178 V HA -0.271 3.848 4.120 -0.002 0.000 0.247 178 V C 2.325 178.261 176.094 -0.263 0.000 1.051 178 V CA 1.786 63.950 62.300 -0.227 0.000 1.036 178 V CB -0.991 30.737 31.823 -0.157 0.000 0.654 178 V HN 0.544 nan 8.190 nan 0.000 0.451 179 A N -0.287 122.324 122.820 -0.350 0.000 1.933 179 A HA -0.183 4.136 4.320 -0.002 0.000 0.218 179 A C 2.141 179.555 177.584 -0.283 0.000 1.175 179 A CA 2.060 53.799 52.037 -0.496 0.000 0.628 179 A CB -0.500 18.210 19.000 -0.483 0.000 0.814 179 A HN 0.468 nan 8.150 nan 0.000 0.444 180 L N -0.393 120.698 121.223 -0.219 0.000 2.072 180 L HA 0.075 4.414 4.340 -0.002 0.000 0.205 180 L C 2.574 179.353 176.870 -0.153 0.000 1.079 180 L CA 2.161 56.900 54.840 -0.168 0.000 0.752 180 L CB -0.847 41.114 42.059 -0.164 0.000 0.906 180 L HN 0.291 nan 8.230 nan 0.000 0.436 181 A N -0.376 122.345 122.820 -0.164 0.000 1.972 181 A HA -0.036 4.283 4.320 -0.002 0.000 0.219 181 A C 2.430 179.945 177.584 -0.116 0.000 1.169 181 A CA 1.590 53.547 52.037 -0.133 0.000 0.635 181 A CB -1.065 17.855 19.000 -0.132 0.000 0.810 181 A HN 0.585 nan 8.150 nan 0.000 0.446 182 A N 0.036 122.773 122.820 -0.137 0.000 1.930 182 A HA -0.112 4.207 4.320 -0.002 0.000 0.217 182 A C 2.166 179.689 177.584 -0.102 0.000 1.175 182 A CA 1.999 53.965 52.037 -0.118 0.000 0.627 182 A CB -0.402 18.504 19.000 -0.157 0.000 0.815 182 A HN 0.493 nan 8.150 nan 0.000 0.443 183 R N 0.289 120.722 120.500 -0.112 0.000 2.075 183 R HA 0.024 4.363 4.340 -0.002 0.000 0.232 183 R C 1.758 178.015 176.300 -0.071 0.000 1.126 183 R CA 1.654 57.703 56.100 -0.085 0.000 0.963 183 R CB -0.887 29.362 30.300 -0.085 0.000 0.858 183 R HN 0.472 nan 8.270 nan 0.000 0.435 184 L N 0.275 121.452 121.223 -0.077 0.000 2.201 184 L HA -0.063 4.276 4.340 -0.002 0.000 0.212 184 L C 1.641 178.476 176.870 -0.059 0.000 1.105 184 L CA 1.746 56.546 54.840 -0.066 0.000 0.775 184 L CB -0.514 41.501 42.059 -0.072 0.000 0.913 184 L HN 0.459 nan 8.230 nan 0.000 0.440 185 T N -4.716 109.800 114.554 -0.063 0.000 3.054 185 T HA 0.290 4.639 4.350 -0.002 0.000 0.255 185 T C 1.365 176.028 174.700 -0.061 0.000 1.035 185 T CA 0.335 62.400 62.100 -0.058 0.000 0.941 185 T CB 0.745 69.579 68.868 -0.057 0.000 1.026 185 T HN 0.382 nan 8.240 nan 0.000 0.533 186 G N 1.005 109.768 108.800 -0.061 0.000 2.153 186 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.252 186 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.252 186 G C 0.027 174.881 174.900 -0.076 0.000 0.994 186 G CA 0.116 45.179 45.100 -0.062 0.000 0.698 186 G HN 0.683 nan 8.290 nan 0.000 0.521 187 V N 0.669 120.539 119.914 -0.074 0.000 2.567 187 V HA 0.721 4.840 4.120 -0.002 0.000 0.289 187 V C 0.961 177.036 176.094 -0.031 0.000 1.049 187 V CA -0.214 62.041 62.300 -0.076 0.000 0.969 187 V CB 1.656 33.445 31.823 -0.056 0.000 0.995 187 V HN 1.047 nan 8.190 nan 0.000 0.471 188 A N 3.908 126.739 122.820 0.018 0.000 2.362 188 A HA 0.718 5.037 4.320 -0.002 0.000 0.276 188 A C 0.353 178.019 177.584 0.136 0.000 1.153 188 A CA 0.004 52.110 52.037 0.114 0.000 0.813 188 A CB 0.278 19.443 19.000 0.274 0.000 1.081 188 A HN 1.261 nan 8.150 nan 0.000 0.507 189 A N 3.112 125.962 122.820 0.049 0.000 2.290 189 A HA 0.647 4.966 4.320 -0.002 0.000 0.310 189 A C -0.390 177.338 177.584 0.239 0.000 1.202 189 A CA -0.415 51.641 52.037 0.031 0.000 0.837 189 A CB 0.230 18.996 19.000 -0.390 0.000 1.139 189 A HN 0.817 nan 8.150 nan 0.000 0.509 190 L N 2.327 123.771 121.223 0.368 0.000 2.296 190 L HA 0.331 4.670 4.340 -0.002 0.000 0.286 190 L C -0.175 176.897 176.870 0.338 0.000 1.023 190 L CA -0.833 54.181 54.840 0.290 0.000 0.812 190 L CB 1.569 43.738 42.059 0.184 0.000 1.223 190 L HN 0.724 nan 8.230 nan 0.000 0.421 191 D N 2.564 122.973 120.400 0.015 0.000 2.360 191 D HA 0.226 4.865 4.640 -0.002 0.000 0.242 191 D C 0.216 176.396 176.300 -0.201 0.000 1.184 191 D CA -0.313 53.457 54.000 -0.383 0.000 0.930 191 D CB 0.899 41.429 40.800 -0.449 0.000 1.161 191 D HN 0.377 nan 8.370 nan 0.000 0.447 192 I N -0.826 119.603 120.570 -0.234 0.000 3.003 192 I HA 0.071 4.240 4.170 -0.002 0.000 0.294 192 I C 0.094 176.108 176.117 -0.172 0.000 1.237 192 I CA -0.746 60.439 61.300 -0.191 0.000 1.417 192 I CB 0.221 38.099 38.000 -0.205 0.000 1.340 192 I HN -0.046 nan 8.210 nan 0.000 0.594 193 V N 5.348 125.161 119.914 -0.168 0.000 3.003 193 V HA 0.177 4.296 4.120 -0.002 0.000 0.305 193 V C 0.331 176.370 176.094 -0.092 0.000 1.078 193 V CA -0.377 61.849 62.300 -0.123 0.000 1.083 193 V CB 1.579 33.293 31.823 -0.182 0.000 1.039 193 V HN 0.580 nan 8.190 nan 0.000 0.481 194 V N 3.264 123.175 119.914 -0.005 0.000 2.376 194 V HA 0.226 4.345 4.120 -0.002 0.000 0.287 194 V C 0.937 177.057 176.094 0.043 0.000 1.015 194 V CA 0.156 62.468 62.300 0.020 0.000 0.834 194 V CB 1.321 33.216 31.823 0.120 0.000 1.001 194 V HN 1.094 nan 8.190 nan 0.000 0.428 195 T N 1.176 115.728 114.554 -0.003 0.000 3.055 195 T HA 0.110 4.459 4.350 -0.002 0.000 0.265 195 T C 0.964 175.664 174.700 0.000 0.000 1.111 195 T CA 0.665 62.759 62.100 -0.010 0.000 1.118 195 T CB 0.132 68.983 68.868 -0.028 0.000 0.909 195 T HN 0.751 nan 8.240 nan 0.000 0.501 196 A N 1.730 124.557 122.820 0.012 0.000 2.544 196 A HA 0.558 4.876 4.320 -0.002 0.000 0.301 196 A C 1.076 178.661 177.584 0.001 0.000 1.368 196 A CA -0.417 51.623 52.037 0.006 0.000 1.045 196 A CB -0.641 18.366 19.000 0.011 0.000 1.129 196 A HN 0.582 nan 8.150 nan 0.000 0.540 197 L N 1.801 123.002 121.223 -0.037 0.000 2.591 197 L HA -0.011 4.328 4.340 -0.002 0.000 0.228 197 L C 1.595 178.382 176.870 -0.138 0.000 1.133 197 L CA 0.762 55.537 54.840 -0.107 0.000 0.880 197 L CB -0.310 41.675 42.059 -0.123 0.000 1.033 197 L HN 0.935 nan 8.230 nan 0.000 0.450 198 N N -1.302 117.352 118.700 -0.076 0.000 2.236 198 N HA -0.024 4.715 4.740 -0.002 0.000 0.196 198 N C -0.533 174.948 175.510 -0.048 0.000 1.114 198 N CA -0.191 52.818 53.050 -0.069 0.000 0.859 198 N CB 0.283 38.744 38.487 -0.044 0.000 0.982 198 N HN 0.151 nan 8.380 nan 0.000 0.493 199 D N -1.297 119.085 120.400 -0.030 0.000 2.575 199 D HA 0.255 4.894 4.640 -0.002 0.000 0.250 199 D C -2.422 173.894 176.300 0.026 0.000 1.279 199 D CA -1.940 52.058 54.000 -0.004 0.000 0.925 199 D CB 1.849 42.653 40.800 0.008 0.000 1.261 199 D HN -0.152 nan 8.370 nan 0.000 0.567 200 P HA -0.142 nan 4.420 nan 0.000 0.218 200 P C 1.252 178.626 177.300 0.124 0.000 1.149 200 P CA 0.930 64.067 63.100 0.062 0.000 0.817 200 P CB 0.506 32.224 31.700 0.029 0.000 0.785 201 E N -0.507 119.740 120.200 0.078 0.000 2.077 201 E HA -0.140 4.209 4.350 -0.002 0.000 0.193 201 E C 1.808 178.442 176.600 0.056 0.000 0.989 201 E CA 1.768 58.210 56.400 0.069 0.000 0.800 201 E CB -1.307 28.418 29.700 0.042 0.000 0.746 201 E HN 0.084 nan 8.360 nan 0.000 0.452 202 T N 0.053 114.639 114.554 0.054 0.000 2.746 202 T HA -0.112 4.237 4.350 -0.002 0.000 0.267 202 T C 1.502 176.214 174.700 0.020 0.000 1.039 202 T CA 1.250 63.366 62.100 0.027 0.000 1.142 202 T CB -0.493 68.391 68.868 0.028 0.000 0.866 202 T HN 0.251 nan 8.240 nan 0.000 0.444 203 F N 1.888 121.809 119.950 -0.048 0.000 2.146 203 F HA -0.014 4.512 4.527 -0.002 0.000 0.298 203 F C 2.498 178.231 175.800 -0.112 0.000 1.096 203 F CA 1.140 59.106 58.000 -0.058 0.000 1.275 203 F CB -0.054 38.928 39.000 -0.030 0.000 1.008 203 F HN -0.090 nan 8.300 nan 0.000 0.480 204 R N 0.133 120.704 120.500 0.118 0.000 2.091 204 R HA -0.182 4.157 4.340 -0.002 0.000 0.238 204 R C 2.408 178.502 176.300 -0.343 0.000 1.136 204 R CA 1.350 57.400 56.100 -0.083 0.000 0.959 204 R CB -0.941 29.454 30.300 0.157 0.000 0.856 204 R HN 0.400 nan 8.270 nan 0.000 0.437 205 A N 1.009 123.725 122.820 -0.174 0.000 1.933 205 A HA -0.204 4.115 4.320 -0.002 0.000 0.218 205 A C 1.918 179.360 177.584 -0.237 0.000 1.175 205 A CA 1.566 53.504 52.037 -0.165 0.000 0.628 205 A CB -0.415 18.536 19.000 -0.082 0.000 0.814 205 A HN 0.286 nan 8.150 nan 0.000 0.444 206 D N -0.015 120.209 120.400 -0.294 0.000 2.097 206 D HA -0.057 4.582 4.640 -0.002 0.000 0.197 206 D C 2.200 178.273 176.300 -0.378 0.000 0.984 206 D CA 1.341 55.151 54.000 -0.316 0.000 0.826 206 D CB -0.084 40.495 40.800 -0.368 0.000 0.973 206 D HN 0.312 nan 8.370 nan 0.000 0.460 207 A N 1.020 123.492 122.820 -0.580 0.000 1.940 207 A HA -0.219 4.100 4.320 -0.002 0.000 0.219 207 A C 2.101 179.398 177.584 -0.478 0.000 1.176 207 A CA 1.919 53.676 52.037 -0.466 0.000 0.631 207 A CB -0.647 17.998 19.000 -0.591 0.000 0.814 207 A HN 0.412 nan 8.150 nan 0.000 0.446 208 E N -0.806 119.028 120.200 -0.610 0.000 2.077 208 E HA -0.292 4.057 4.350 -0.002 0.000 0.193 208 E C 2.159 178.669 176.600 -0.149 0.000 0.989 208 E CA 1.495 57.691 56.400 -0.339 0.000 0.800 208 E CB -0.151 29.418 29.700 -0.219 0.000 0.746 208 E HN 0.607 nan 8.360 nan 0.000 0.452 209 Q N 0.192 119.910 119.800 -0.136 0.000 2.084 209 Q HA -0.085 4.254 4.340 -0.002 0.000 0.202 209 Q C 1.997 177.996 176.000 -0.002 0.000 0.978 209 Q CA 2.195 57.963 55.803 -0.058 0.000 0.844 209 Q CB -0.855 27.842 28.738 -0.067 0.000 0.898 209 Q HN 0.334 nan 8.270 nan 0.000 0.426 210 G N -0.023 108.775 108.800 -0.004 0.000 2.418 210 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.217 210 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.217 210 G C 1.589 176.688 174.900 0.331 0.000 1.158 210 G CA 0.855 46.021 45.100 0.111 0.000 0.771 210 G HN 0.343 nan 8.290 nan 0.000 0.545 211 R N 1.195 121.801 120.500 0.176 0.000 2.073 211 R HA 0.121 4.460 4.340 -0.002 0.000 0.234 211 R C 2.740 179.108 176.300 0.114 0.000 1.134 211 R CA 1.810 57.964 56.100 0.089 0.000 0.952 211 R CB -0.953 29.171 30.300 -0.293 0.000 0.850 211 R HN 0.218 nan 8.270 nan 0.000 0.433 212 A N 0.282 123.140 122.820 0.064 0.000 1.978 212 A HA -0.083 4.236 4.320 -0.002 0.000 0.220 212 A C 2.144 179.779 177.584 0.085 0.000 1.170 212 A CA 1.406 53.478 52.037 0.057 0.000 0.636 212 A CB -0.547 18.472 19.000 0.031 0.000 0.810 212 A HN 0.376 nan 8.150 nan 0.000 0.448 213 L N -1.761 119.547 121.223 0.143 0.000 2.478 213 L HA 0.137 4.476 4.340 -0.002 0.000 0.223 213 L C 1.715 178.665 176.870 0.133 0.000 1.140 213 L CA 0.677 55.611 54.840 0.158 0.000 0.842 213 L CB -0.058 42.154 42.059 0.254 0.000 0.953 213 L HN 0.610 nan 8.230 nan 0.000 0.452 214 G N -1.995 106.906 108.800 0.169 0.000 2.168 214 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.197 214 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.197 214 G C -0.071 174.876 174.900 0.077 0.000 0.997 214 G CA -0.685 44.464 45.100 0.083 0.000 0.658 214 G HN 0.128 nan 8.290 nan 0.000 0.513 215 Y N 1.565 121.971 120.300 0.176 0.000 2.411 215 Y HA 0.377 4.926 4.550 -0.002 0.000 0.333 215 Y C 1.898 177.956 175.900 0.263 0.000 1.186 215 Y CA 0.702 58.905 58.100 0.173 0.000 1.381 215 Y CB 1.451 40.001 38.460 0.149 0.000 1.273 215 Y HN 0.250 nan 8.280 nan 0.000 0.546 216 S N -0.034 115.815 115.700 0.249 0.000 2.535 216 S HA 0.466 4.935 4.470 -0.002 0.000 0.214 216 S C 0.607 175.268 174.600 0.102 0.000 0.980 216 S CA 0.263 58.614 58.200 0.252 0.000 0.907 216 S CB 0.106 63.407 63.200 0.168 0.000 0.790 216 S HN 0.851 nan 8.310 nan 0.000 0.510 217 G N 0.101 108.754 108.800 -0.244 0.000 2.649 217 G HA2 0.600 4.559 3.960 -0.002 0.000 0.290 217 G HA3 0.600 4.559 3.960 -0.002 0.000 0.290 217 G C -2.135 172.311 174.900 -0.757 0.000 1.426 217 G CA -0.902 43.878 45.100 -0.533 0.000 0.794 217 G HN 0.249 nan 8.290 nan 0.000 0.483 218 K N 0.042 120.118 120.400 -0.540 0.000 2.501 218 K HA 0.554 4.873 4.320 -0.002 0.000 0.252 218 K C -0.604 175.954 176.600 -0.070 0.000 0.934 218 K CA -0.772 55.326 56.287 -0.315 0.000 0.797 218 K CB 1.871 34.200 32.500 -0.284 0.000 1.270 218 K HN 0.413 nan 8.250 nan 0.000 0.431 219 L N 3.285 124.486 121.223 -0.038 0.000 2.416 219 L HA 0.273 4.612 4.340 -0.002 0.000 0.272 219 L C -0.458 176.462 176.870 0.084 0.000 1.161 219 L CA -0.628 54.230 54.840 0.029 0.000 0.845 219 L CB 0.653 42.674 42.059 -0.064 0.000 1.119 219 L HN 0.623 nan 8.230 nan 0.000 0.464 220 C N 3.883 123.262 119.300 0.132 0.000 2.455 220 C HA 0.427 4.886 4.460 -0.002 0.000 0.320 220 C C 1.194 176.253 174.990 0.114 0.000 1.226 220 C CA -0.714 58.378 59.018 0.124 0.000 1.569 220 C CB 1.237 29.021 27.740 0.073 0.000 2.200 220 C HN 0.875 nan 8.230 nan 0.000 0.491 221 I N -0.848 119.764 120.570 0.069 0.000 4.154 221 I HA 0.341 4.510 4.170 -0.002 0.000 0.334 221 I C 0.212 176.378 176.117 0.081 0.000 1.371 221 I CA 0.519 61.847 61.300 0.046 0.000 1.110 221 I CB -0.053 37.930 38.000 -0.029 0.000 1.085 221 I HN 0.680 nan 8.210 nan 0.000 0.398 222 H N 1.633 120.683 119.070 -0.033 0.000 2.954 222 H HA 0.355 4.910 4.556 -0.002 0.000 0.361 222 H C -2.588 172.691 175.328 -0.083 0.000 1.122 222 H CA -1.270 54.745 56.048 -0.053 0.000 1.217 222 H CB 2.787 32.510 29.762 -0.066 0.000 1.776 222 H HN -0.251 nan 8.280 nan 0.000 0.533 223 P HA -0.176 nan 4.420 nan 0.000 0.216 223 P C 1.176 178.469 177.300 -0.012 0.000 1.154 223 P CA 2.551 65.551 63.100 -0.166 0.000 0.865 223 P CB 0.040 31.585 31.700 -0.259 0.000 0.789 224 A N -0.502 122.466 122.820 0.246 0.000 2.019 224 A HA -0.263 4.056 4.320 -0.002 0.000 0.219 224 A C 2.125 179.623 177.584 -0.143 0.000 1.164 224 A CA 1.509 53.592 52.037 0.076 0.000 0.644 224 A CB -1.161 17.876 19.000 0.062 0.000 0.805 224 A HN 0.279 nan 8.150 nan 0.000 0.449 225 Q N -0.489 119.179 119.800 -0.219 0.000 2.297 225 Q HA -0.056 4.283 4.340 -0.002 0.000 0.204 225 Q C 1.965 177.712 176.000 -0.423 0.000 0.962 225 Q CA 1.090 56.515 55.803 -0.630 0.000 0.879 225 Q CB -0.307 28.048 28.738 -0.639 0.000 0.947 225 Q HN 0.535 nan 8.270 nan 0.000 0.462 226 V N 1.164 120.933 119.914 -0.242 0.000 2.255 226 V HA -0.312 3.807 4.120 -0.002 0.000 0.247 226 V C 2.326 178.162 176.094 -0.431 0.000 1.051 226 V CA 2.061 64.188 62.300 -0.288 0.000 1.018 226 V CB -0.979 30.706 31.823 -0.231 0.000 0.641 226 V HN 0.413 nan 8.190 nan 0.000 0.445 227 A N -0.477 122.182 122.820 -0.268 0.000 1.933 227 A HA -0.137 4.182 4.320 -0.002 0.000 0.218 227 A C 2.219 179.780 177.584 -0.038 0.000 1.175 227 A CA 1.708 53.652 52.037 -0.155 0.000 0.628 227 A CB -0.526 18.436 19.000 -0.063 0.000 0.814 227 A HN 0.514 nan 8.150 nan 0.000 0.444 228 L N -0.840 120.351 121.223 -0.054 0.000 2.017 228 L HA -0.205 4.134 4.340 -0.002 0.000 0.208 228 L C 3.129 180.256 176.870 0.429 0.000 1.073 228 L CA 1.117 56.041 54.840 0.140 0.000 0.745 228 L CB -0.637 41.378 42.059 -0.074 0.000 0.894 228 L HN 0.434 nan 8.230 nan 0.000 0.432 229 A N -0.570 122.479 122.820 0.383 0.000 1.940 229 A HA -0.255 4.064 4.320 -0.002 0.000 0.219 229 A C 1.951 179.925 177.584 0.650 0.000 1.176 229 A CA 1.687 54.111 52.037 0.646 0.000 0.631 229 A CB -1.073 18.201 19.000 0.457 0.000 0.814 229 A HN 0.557 nan 8.150 nan 0.000 0.446 230 H N -0.896 118.359 119.070 0.308 0.000 2.546 230 H HA 0.012 4.567 4.556 -0.001 0.000 0.277 230 H C 1.489 176.889 175.328 0.119 0.000 1.004 230 H CA 0.653 56.827 56.048 0.210 0.000 1.231 230 H CB 0.173 30.010 29.762 0.126 0.000 1.382 230 H HN 0.637 nan 8.280 nan 0.000 0.580 231 E N -0.099 120.222 120.200 0.202 0.000 2.435 231 E HA -0.072 4.277 4.350 -0.002 0.000 0.195 231 E C 0.462 176.814 176.600 -0.413 0.000 1.029 231 E CA 0.538 56.868 56.400 -0.117 0.000 0.865 231 E CB 0.422 29.994 29.700 -0.213 0.000 0.833 231 E HN 0.621 nan 8.360 nan 0.000 0.510 232 Y N -1.756 118.548 120.300 0.008 0.000 2.512 232 Y HA 0.201 4.750 4.550 -0.002 0.000 0.268 232 Y C 0.387 176.010 175.900 -0.461 0.000 1.102 232 Y CA -0.282 57.646 58.100 -0.286 0.000 1.261 232 Y CB 0.729 38.884 38.460 -0.509 0.000 1.250 232 Y HN -0.149 nan 8.280 nan 0.000 0.506 233 F N 0.163 120.270 119.950 0.261 0.000 2.507 233 F HA 0.690 5.216 4.527 -0.001 0.000 0.327 233 F C 0.770 176.644 175.800 0.122 0.000 1.068 233 F CA -0.678 57.437 58.000 0.191 0.000 0.965 233 F CB 1.613 40.741 39.000 0.214 0.000 1.192 233 F HN 0.050 nan 8.300 nan 0.000 0.476 234 G N 0.000 108.959 108.800 0.266 0.000 5.446 234 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 234 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 234 G CA 0.000 45.184 45.100 0.140 0.000 0.502 234 G HN 0.000 nan 8.290 nan 0.000 0.925