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 1jcj_1_B DATA FIRST_RESID 0 DATA SEQUENCE HMTDLKASSL RALKLMDLTT LNDDDTDEKV IALCHQAKTP VGNTAAICIY DATA SEQUENCE PRFIPIARKT LKEQGTPEIR IATVTNFPHG NDDIDIALAE TRAAIAYGAD DATA SEQUENCE EVDVVFPYRA LMAGNEQVGF DLVKACKEAC AAANVLLKVI IETGELKDEA DATA SEQUENCE LIRKASEISI KAGADFIKTS TGKVAVNATP ESARIMMEVI RDMGVEKTVG DATA SEQUENCE FLPAGGVRTA EDAQKYLAIA DELFGADWAD ARHYRFGASS LLASLLKALG DATA SEQUENCE H 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.334 175.328 0.010 0.000 0.993 0 H CA 0.000 56.053 56.048 0.009 0.000 1.023 0 H CB 0.000 29.766 29.762 0.007 0.000 1.292 1 M N 3.856 123.135 119.600 -0.535 0.000 2.336 1 M HA 0.271 4.751 4.480 0.000 0.000 0.342 1 M C 0.469 176.312 176.300 -0.762 0.000 1.128 1 M CA -0.767 54.254 55.300 -0.465 0.000 1.016 1 M CB 1.388 33.858 32.600 -0.217 0.000 1.665 1 M HN 0.877 nan 8.290 nan 0.000 0.445 2 T N -1.367 112.948 114.554 -0.399 0.000 2.791 2 T HA 0.032 4.382 4.350 0.000 0.000 0.323 2 T C 0.758 175.383 174.700 -0.125 0.000 1.082 2 T CA -0.263 61.727 62.100 -0.182 0.000 1.084 2 T CB 0.741 69.580 68.868 -0.048 0.000 0.992 2 T HN 0.536 nan 8.240 nan 0.000 0.547 3 D N 0.114 120.492 120.400 -0.036 0.000 2.123 3 D HA -0.073 4.567 4.640 0.000 0.000 0.196 3 D C 1.890 178.181 176.300 -0.015 0.000 0.992 3 D CA 0.771 54.762 54.000 -0.014 0.000 0.833 3 D CB -0.348 40.461 40.800 0.016 0.000 0.954 3 D HN 0.443 nan 8.370 nan 0.000 0.455 4 L N 1.063 122.278 121.223 -0.014 0.000 2.056 4 L HA -0.111 4.229 4.340 0.000 0.000 0.207 4 L C 1.883 178.741 176.870 -0.019 0.000 1.078 4 L CA 1.720 56.554 54.840 -0.011 0.000 0.749 4 L CB -0.255 41.800 42.059 -0.007 0.000 0.901 4 L HN -0.138 nan 8.230 nan 0.000 0.433 5 K N -0.626 119.755 120.400 -0.032 0.000 2.026 5 K HA -0.113 4.207 4.320 0.000 0.000 0.208 5 K C 2.091 178.672 176.600 -0.030 0.000 1.048 5 K CA 1.389 57.656 56.287 -0.033 0.000 0.929 5 K CB -0.408 32.062 32.500 -0.049 0.000 0.713 5 K HN 0.463 nan 8.250 nan 0.000 0.439 6 A N 0.884 123.678 122.820 -0.044 0.000 1.902 6 A HA -0.193 4.127 4.320 0.000 0.000 0.217 6 A C 2.206 179.789 177.584 -0.002 0.000 1.181 6 A CA 2.122 54.142 52.037 -0.027 0.000 0.623 6 A CB -0.713 18.265 19.000 -0.036 0.000 0.818 6 A HN 0.309 nan 8.150 nan 0.000 0.443 7 S N -0.531 115.171 115.700 0.004 0.000 2.383 7 S HA -0.111 4.360 4.470 0.000 0.000 0.227 7 S C 2.166 176.774 174.600 0.013 0.000 1.026 7 S CA 1.859 60.074 58.200 0.025 0.000 0.981 7 S CB -0.396 62.822 63.200 0.030 0.000 0.818 7 S HN 0.539 nan 8.310 nan 0.000 0.472 8 S N 1.318 117.013 115.700 -0.008 0.000 2.383 8 S HA 0.023 4.494 4.470 0.000 0.000 0.227 8 S C 1.669 176.261 174.600 -0.014 0.000 1.026 8 S CA 1.066 59.250 58.200 -0.027 0.000 0.981 8 S CB -0.502 62.683 63.200 -0.024 0.000 0.818 8 S HN 0.468 nan 8.310 nan 0.000 0.472 9 L N 2.191 123.415 121.223 0.000 0.000 2.046 9 L HA 0.029 4.369 4.340 0.000 0.000 0.208 9 L C 2.331 179.214 176.870 0.023 0.000 1.077 9 L CA 1.675 56.520 54.840 0.007 0.000 0.747 9 L CB -0.530 41.532 42.059 0.006 0.000 0.896 9 L HN 0.146 nan 8.230 nan 0.000 0.432 10 R N -0.691 119.830 120.500 0.036 0.000 2.073 10 R HA -0.165 4.176 4.340 0.000 0.000 0.234 10 R C 2.166 178.536 176.300 0.116 0.000 1.134 10 R CA 1.462 57.602 56.100 0.066 0.000 0.952 10 R CB -0.403 29.937 30.300 0.066 0.000 0.850 10 R HN 0.481 nan 8.270 nan 0.000 0.433 11 A N 1.293 124.180 122.820 0.112 0.000 1.902 11 A HA -0.175 4.145 4.320 0.000 0.000 0.217 11 A C 2.169 179.814 177.584 0.102 0.000 1.181 11 A CA 1.400 53.523 52.037 0.144 0.000 0.623 11 A CB -0.658 18.215 19.000 -0.212 0.000 0.818 11 A HN 0.486 nan 8.150 nan 0.000 0.443 12 L N -0.534 120.703 121.223 0.023 0.000 2.017 12 L HA -0.187 4.154 4.340 0.000 0.000 0.208 12 L C 2.224 179.121 176.870 0.045 0.000 1.073 12 L CA 2.052 56.900 54.840 0.014 0.000 0.745 12 L CB -0.264 41.789 42.059 -0.010 0.000 0.894 12 L HN 0.305 nan 8.230 nan 0.000 0.432 13 K N -0.381 120.051 120.400 0.054 0.000 2.439 13 K HA -0.024 4.296 4.320 0.000 0.000 0.197 13 K C 1.533 178.180 176.600 0.077 0.000 1.041 13 K CA 0.680 56.996 56.287 0.049 0.000 0.970 13 K CB 0.043 32.565 32.500 0.037 0.000 0.773 13 K HN 0.408 nan 8.250 nan 0.000 0.479 14 L N 0.257 121.565 121.223 0.142 0.000 2.640 14 L HA 0.218 4.558 4.340 0.000 0.000 0.230 14 L C 0.552 177.532 176.870 0.182 0.000 1.123 14 L CA -0.321 54.630 54.840 0.185 0.000 0.900 14 L CB 0.112 42.349 42.059 0.297 0.000 1.146 14 L HN 0.137 nan 8.230 nan 0.000 0.484 15 M N 0.479 120.167 119.600 0.145 0.000 2.233 15 M HA 0.085 4.565 4.480 0.000 0.000 0.350 15 M C -0.627 175.681 176.300 0.013 0.000 1.176 15 M CA 0.052 55.421 55.300 0.115 0.000 1.150 15 M CB 0.857 33.498 32.600 0.067 0.000 1.530 15 M HN -0.083 nan 8.290 nan 0.000 0.459 16 D N 4.138 124.520 120.400 -0.030 0.000 2.479 16 D HA 0.235 4.875 4.640 0.000 0.000 0.218 16 D C -0.708 175.545 176.300 -0.079 0.000 1.131 16 D CA -0.350 53.594 54.000 -0.094 0.000 0.916 16 D CB 0.256 40.955 40.800 -0.167 0.000 1.022 16 D HN 0.265 nan 8.370 nan 0.000 0.515 17 L N 2.510 123.692 121.223 -0.068 0.000 2.418 17 L HA 0.222 4.562 4.340 0.000 0.000 0.274 17 L C -0.156 176.655 176.870 -0.097 0.000 1.135 17 L CA 0.584 55.383 54.840 -0.067 0.000 0.870 17 L CB 0.352 42.377 42.059 -0.057 0.000 1.154 17 L HN 0.127 nan 8.230 nan 0.000 0.462 18 T N 3.484 117.978 114.554 -0.101 0.000 2.855 18 T HA 0.518 4.868 4.350 0.000 0.000 0.281 18 T C -0.396 174.224 174.700 -0.133 0.000 1.007 18 T CA -0.492 61.527 62.100 -0.135 0.000 1.009 18 T CB 1.468 70.256 68.868 -0.133 0.000 0.983 18 T HN 0.663 nan 8.240 nan 0.000 0.455 19 T N 3.045 117.495 114.554 -0.173 0.000 3.031 19 T HA 0.584 4.934 4.350 0.000 0.000 0.305 19 T C -1.309 173.251 174.700 -0.233 0.000 0.985 19 T CA -0.576 61.427 62.100 -0.163 0.000 1.008 19 T CB 0.079 68.854 68.868 -0.155 0.000 1.005 19 T HN 0.452 nan 8.240 nan 0.000 0.444 20 L N 6.101 127.201 121.223 -0.205 0.000 2.502 20 L HA 0.529 4.869 4.340 0.000 0.000 0.249 20 L C -0.287 176.631 176.870 0.081 0.000 1.446 20 L CA -0.679 53.956 54.840 -0.342 0.000 0.887 20 L CB 0.514 42.281 42.059 -0.487 0.000 1.126 20 L HN 0.523 nan 8.230 nan 0.000 0.509 21 N N -0.287 118.547 118.700 0.223 0.000 2.405 21 N HA 0.262 5.002 4.740 0.000 0.000 0.285 21 N C -0.128 175.547 175.510 0.276 0.000 1.262 21 N CA -0.683 52.505 53.050 0.231 0.000 0.773 21 N CB 2.216 40.764 38.487 0.103 0.000 1.490 21 N HN 0.122 nan 8.380 nan 0.000 0.486 22 D N 0.188 120.697 120.400 0.181 0.000 2.144 22 D HA -0.141 4.499 4.640 0.000 0.000 0.199 22 D C 0.668 177.029 176.300 0.102 0.000 0.984 22 D CA 1.492 55.565 54.000 0.121 0.000 0.834 22 D CB -0.039 40.812 40.800 0.085 0.000 0.955 22 D HN 0.601 nan 8.370 nan 0.000 0.465 23 D N -0.093 120.358 120.400 0.085 0.000 2.358 23 D HA -0.014 4.626 4.640 0.000 0.000 0.224 23 D C -0.360 175.971 176.300 0.051 0.000 1.123 23 D CA -0.321 53.716 54.000 0.061 0.000 0.833 23 D CB -0.372 40.450 40.800 0.036 0.000 0.946 23 D HN -0.098 nan 8.370 nan 0.000 0.505 24 D N 0.980 121.426 120.400 0.077 0.000 2.423 24 D HA 0.230 4.870 4.640 0.000 0.000 0.238 24 D C 0.813 177.095 176.300 -0.030 0.000 1.142 24 D CA 0.684 54.659 54.000 -0.042 0.000 0.884 24 D CB 1.111 41.860 40.800 -0.084 0.000 1.199 24 D HN 0.335 nan 8.370 nan 0.000 0.438 25 T N -2.021 112.393 114.554 -0.235 0.000 2.841 25 T HA 0.266 4.617 4.350 0.000 0.000 0.296 25 T C 0.511 175.040 174.700 -0.285 0.000 1.166 25 T CA -0.832 61.211 62.100 -0.095 0.000 1.007 25 T CB 1.417 70.274 68.868 -0.018 0.000 1.253 25 T HN -0.048 nan 8.240 nan 0.000 0.511 26 D N 0.509 120.898 120.400 -0.018 0.000 2.123 26 D HA -0.057 4.583 4.640 0.000 0.000 0.196 26 D C 1.779 178.013 176.300 -0.110 0.000 0.992 26 D CA 1.449 55.431 54.000 -0.029 0.000 0.833 26 D CB -0.114 40.732 40.800 0.076 0.000 0.954 26 D HN 0.742 nan 8.370 nan 0.000 0.455 27 E N 0.619 120.771 120.200 -0.081 0.000 2.085 27 E HA -0.145 4.205 4.350 0.000 0.000 0.194 27 E C 2.006 178.531 176.600 -0.126 0.000 0.994 27 E CA 1.037 57.389 56.400 -0.081 0.000 0.801 27 E CB 0.007 29.681 29.700 -0.045 0.000 0.743 27 E HN 0.243 nan 8.360 nan 0.000 0.453 28 K N -0.018 120.285 120.400 -0.162 0.000 2.057 28 K HA -0.064 4.256 4.320 0.000 0.000 0.206 28 K C 2.080 178.540 176.600 -0.233 0.000 1.050 28 K CA 1.047 57.227 56.287 -0.180 0.000 0.935 28 K CB -0.028 32.361 32.500 -0.185 0.000 0.715 28 K HN -0.022 nan 8.250 nan 0.000 0.439 29 V N 1.553 121.273 119.914 -0.323 0.000 2.427 29 V HA -0.208 3.912 4.120 0.000 0.000 0.248 29 V C 2.089 178.037 176.094 -0.243 0.000 1.051 29 V CA 1.475 63.590 62.300 -0.307 0.000 1.048 29 V CB -0.354 31.234 31.823 -0.391 0.000 0.666 29 V HN 0.258 nan 8.190 nan 0.000 0.456 30 I N 0.587 121.013 120.570 -0.240 0.000 2.226 30 I HA -0.254 3.916 4.170 0.000 0.000 0.245 30 I C 2.664 178.500 176.117 -0.468 0.000 1.100 30 I CA 1.565 62.666 61.300 -0.332 0.000 1.374 30 I CB -0.559 37.291 38.000 -0.249 0.000 1.057 30 I HN 0.283 nan 8.210 nan 0.000 0.413 31 A N 0.487 123.146 122.820 -0.267 0.000 1.902 31 A HA -0.223 4.097 4.320 0.000 0.000 0.217 31 A C 2.279 179.784 177.584 -0.131 0.000 1.181 31 A CA 1.567 53.510 52.037 -0.157 0.000 0.623 31 A CB -0.831 18.126 19.000 -0.073 0.000 0.818 31 A HN 0.394 nan 8.150 nan 0.000 0.443 32 L N -0.398 120.734 121.223 -0.153 0.000 2.046 32 L HA -0.196 4.144 4.340 0.000 0.000 0.208 32 L C 2.524 179.331 176.870 -0.106 0.000 1.077 32 L CA 2.155 56.924 54.840 -0.118 0.000 0.747 32 L CB -0.551 41.424 42.059 -0.139 0.000 0.896 32 L HN 0.484 nan 8.230 nan 0.000 0.432 33 C N -0.819 118.385 119.300 -0.160 0.000 2.413 33 C HA -0.177 4.283 4.460 0.000 0.000 0.276 33 C C 2.636 177.617 174.990 -0.016 0.000 1.248 33 C CA 0.668 59.616 59.018 -0.117 0.000 1.742 33 C CB -1.426 26.212 27.740 -0.169 0.000 2.017 33 C HN 0.616 nan 8.230 nan 0.000 0.481 34 H N 0.108 119.153 119.070 -0.042 0.000 2.387 34 H HA -0.131 4.425 4.556 0.000 0.000 0.299 34 H C 2.235 177.540 175.328 -0.038 0.000 1.090 34 H CA 1.512 57.538 56.048 -0.036 0.000 1.332 34 H CB -0.782 28.960 29.762 -0.033 0.000 1.386 34 H HN 0.608 nan 8.280 nan 0.000 0.516 35 Q N 0.247 120.092 119.800 0.075 0.000 2.170 35 Q HA -0.079 4.261 4.340 0.000 0.000 0.203 35 Q C 2.167 178.168 176.000 0.001 0.000 0.976 35 Q CA 1.088 56.904 55.803 0.021 0.000 0.858 35 Q CB 0.024 28.758 28.738 -0.006 0.000 0.907 35 Q HN 0.440 nan 8.270 nan 0.000 0.433 36 A N 0.746 123.564 122.820 -0.003 0.000 2.066 36 A HA -0.085 4.236 4.320 0.000 0.000 0.218 36 A C 1.210 178.788 177.584 -0.011 0.000 1.157 36 A CA 0.552 52.580 52.037 -0.015 0.000 0.670 36 A CB -0.102 18.883 19.000 -0.025 0.000 0.804 36 A HN 0.139 nan 8.150 nan 0.000 0.453 37 K N 1.969 122.371 120.400 0.002 0.000 2.206 37 K HA 0.207 4.527 4.320 0.000 0.000 0.268 37 K C -0.066 176.519 176.600 -0.026 0.000 1.111 37 K CA 0.123 56.405 56.287 -0.008 0.000 0.955 37 K CB -0.024 32.480 32.500 0.006 0.000 1.406 37 K HN 0.416 nan 8.250 nan 0.000 0.427 38 T N 0.266 114.794 114.554 -0.044 0.000 2.912 38 T HA 0.371 4.721 4.350 0.000 0.000 0.280 38 T C -1.700 172.936 174.700 -0.107 0.000 0.989 38 T CA -1.804 60.254 62.100 -0.071 0.000 0.995 38 T CB 1.254 70.075 68.868 -0.078 0.000 1.077 38 T HN 0.235 nan 8.240 nan 0.000 0.531 39 P HA 0.045 nan 4.420 nan 0.000 0.226 39 P C 1.220 178.378 177.300 -0.237 0.000 1.153 39 P CA 0.494 63.467 63.100 -0.211 0.000 0.777 39 P CB -0.219 31.293 31.700 -0.313 0.000 0.794 40 V N -5.359 114.409 119.914 -0.244 0.000 3.578 40 V HA 0.674 4.794 4.120 0.000 0.000 0.290 40 V C 0.608 176.652 176.094 -0.083 0.000 1.376 40 V CA 0.328 62.532 62.300 -0.160 0.000 1.083 40 V CB -0.284 31.442 31.823 -0.161 0.000 0.911 40 V HN 0.206 nan 8.190 nan 0.000 0.433 41 G N 0.278 109.034 108.800 -0.072 0.000 2.351 41 G HA2 0.061 4.021 3.960 0.000 0.000 0.353 41 G HA3 0.061 4.021 3.960 0.000 0.000 0.353 41 G C -1.636 173.242 174.900 -0.036 0.000 1.358 41 G CA -0.673 44.402 45.100 -0.042 0.000 0.995 41 G HN 0.279 nan 8.290 nan 0.000 0.611 42 N N 0.372 119.059 118.700 -0.023 0.000 2.492 42 N HA 0.646 5.386 4.740 0.000 0.000 0.289 42 N C 0.915 176.418 175.510 -0.012 0.000 1.133 42 N CA 0.289 53.328 53.050 -0.018 0.000 0.961 42 N CB 1.403 39.881 38.487 -0.014 0.000 1.186 42 N HN 0.983 nan 8.380 nan 0.000 0.493 43 T N -2.253 112.293 114.554 -0.013 0.000 2.802 43 T HA 0.282 4.632 4.350 0.000 0.000 0.305 43 T C 1.367 176.061 174.700 -0.009 0.000 1.053 43 T CA -0.274 61.822 62.100 -0.007 0.000 1.058 43 T CB 0.620 69.480 68.868 -0.015 0.000 0.988 43 T HN 0.459 nan 8.240 nan 0.000 0.539 44 A N 1.360 124.178 122.820 -0.003 0.000 1.930 44 A HA 0.510 4.831 4.320 0.000 0.000 0.217 44 A C 1.345 178.906 177.584 -0.039 0.000 1.175 44 A CA 1.068 53.096 52.037 -0.014 0.000 0.627 44 A CB -0.877 18.118 19.000 -0.009 0.000 0.815 44 A HN 1.625 nan 8.150 nan 0.000 0.443 45 A N -1.534 121.255 122.820 -0.052 0.000 2.586 45 A HA 0.624 4.945 4.320 0.000 0.000 0.290 45 A C -0.708 176.830 177.584 -0.078 0.000 1.086 45 A CA -0.158 51.834 52.037 -0.075 0.000 0.665 45 A CB 0.257 19.190 19.000 -0.111 0.000 1.279 45 A HN 0.885 nan 8.150 nan 0.000 0.423 46 I N -2.340 118.176 120.570 -0.090 0.000 2.797 46 I HA 0.847 5.017 4.170 0.000 0.000 0.307 46 I C -0.527 175.511 176.117 -0.132 0.000 1.033 46 I CA -0.872 60.366 61.300 -0.104 0.000 1.071 46 I CB 1.900 39.842 38.000 -0.096 0.000 1.255 46 I HN 0.717 nan 8.210 nan 0.000 0.445 47 C N 6.911 126.117 119.300 -0.157 0.000 2.381 47 C HA 0.828 5.288 4.460 0.000 0.000 0.328 47 C C -0.313 174.537 174.990 -0.232 0.000 1.190 47 C CA -0.370 58.527 59.018 -0.202 0.000 1.369 47 C CB -0.245 27.358 27.740 -0.229 0.000 2.029 47 C HN 0.816 nan 8.230 nan 0.000 0.448 48 I N 2.111 122.545 120.570 -0.226 0.000 3.191 48 I HA 0.598 4.769 4.170 0.000 0.000 0.313 48 I C -1.375 174.634 176.117 -0.180 0.000 1.193 48 I CA -1.003 60.179 61.300 -0.196 0.000 0.968 48 I CB 1.350 39.308 38.000 -0.070 0.000 1.262 48 I HN 0.436 nan 8.210 nan 0.000 0.456 49 Y N 2.338 122.663 120.300 0.041 0.000 2.457 49 Y HA 0.237 4.787 4.550 0.000 0.000 0.341 49 Y C -1.623 174.198 175.900 -0.131 0.000 1.240 49 Y CA -1.177 56.909 58.100 -0.025 0.000 1.437 49 Y CB 0.013 38.511 38.460 0.063 0.000 1.328 49 Y HN 0.424 nan 8.280 nan 0.000 0.588 50 P HA -0.203 nan 4.420 nan 0.000 0.216 50 P C 1.143 177.889 177.300 -0.924 0.000 1.150 50 P CA 2.091 64.996 63.100 -0.324 0.000 0.837 50 P CB 0.073 31.717 31.700 -0.094 0.000 0.786 51 R N -1.201 118.782 120.500 -0.862 0.000 2.193 51 R HA -0.056 4.284 4.340 0.000 0.000 0.229 51 R C 1.138 176.955 176.300 -0.806 0.000 1.110 51 R CA 1.346 56.830 56.100 -1.028 0.000 0.988 51 R CB -1.305 28.558 30.300 -0.728 0.000 0.871 51 R HN 0.160 nan 8.270 nan 0.000 0.458 52 F N 0.856 120.633 119.950 -0.288 0.000 2.765 52 F HA 0.305 4.832 4.527 -0.000 0.000 0.302 52 F C 1.749 177.444 175.800 -0.174 0.000 1.111 52 F CA -0.625 57.269 58.000 -0.176 0.000 1.359 52 F CB -0.086 38.849 39.000 -0.109 0.000 1.097 52 F HN -0.121 nan 8.300 nan 0.000 0.577 53 I N 1.037 121.531 120.570 -0.126 0.000 2.163 53 I HA -0.222 3.949 4.170 0.000 0.000 0.243 53 I C -0.360 175.750 176.117 -0.012 0.000 1.085 53 I CA 1.473 62.733 61.300 -0.068 0.000 1.347 53 I CB -1.494 36.455 38.000 -0.085 0.000 1.044 53 I HN 0.023 nan 8.210 nan 0.000 0.408 54 P HA -0.169 nan 4.420 nan 0.000 0.216 54 P C 1.838 179.157 177.300 0.031 0.000 1.153 54 P CA 1.288 64.413 63.100 0.042 0.000 0.848 54 P CB 0.040 31.787 31.700 0.077 0.000 0.787 55 I N -0.460 120.133 120.570 0.039 0.000 2.394 55 I HA -0.131 4.039 4.170 0.000 0.000 0.251 55 I C 2.005 178.125 176.117 0.006 0.000 1.136 55 I CA 1.037 62.356 61.300 0.033 0.000 1.425 55 I CB -0.989 37.045 38.000 0.057 0.000 1.079 55 I HN -0.179 nan 8.210 nan 0.000 0.425 56 A N 0.240 123.063 122.820 0.005 0.000 1.898 56 A HA -0.224 4.096 4.320 0.000 0.000 0.216 56 A C 2.434 180.005 177.584 -0.021 0.000 1.181 56 A CA 1.773 53.793 52.037 -0.028 0.000 0.620 56 A CB -0.633 18.348 19.000 -0.032 0.000 0.819 56 A HN 0.399 nan 8.150 nan 0.000 0.442 57 R N 0.426 120.923 120.500 -0.006 0.000 2.083 57 R HA -0.148 4.193 4.340 0.000 0.000 0.237 57 R C 2.155 178.456 176.300 0.002 0.000 1.137 57 R CA 2.268 58.367 56.100 -0.002 0.000 0.951 57 R CB -0.469 29.836 30.300 0.008 0.000 0.851 57 R HN 0.566 nan 8.270 nan 0.000 0.434 58 K N -1.051 119.353 120.400 0.007 0.000 2.057 58 K HA -0.111 4.209 4.320 0.000 0.000 0.207 58 K C 1.583 178.189 176.600 0.011 0.000 1.049 58 K CA 1.946 58.240 56.287 0.011 0.000 0.931 58 K CB -0.127 32.381 32.500 0.014 0.000 0.714 58 K HN 0.235 nan 8.250 nan 0.000 0.440 59 T N 1.731 116.284 114.554 -0.001 0.000 2.777 59 T HA -0.071 4.279 4.350 0.000 0.000 0.266 59 T C 1.797 176.510 174.700 0.022 0.000 1.040 59 T CA 1.232 63.332 62.100 0.001 0.000 1.141 59 T CB -0.125 68.700 68.868 -0.071 0.000 0.868 59 T HN 0.151 nan 8.240 nan 0.000 0.444 60 L N 0.750 121.975 121.223 0.002 0.000 2.083 60 L HA -0.101 4.239 4.340 0.000 0.000 0.209 60 L C 2.691 179.571 176.870 0.016 0.000 1.083 60 L CA 1.354 56.200 54.840 0.010 0.000 0.752 60 L CB -0.452 41.603 42.059 -0.007 0.000 0.899 60 L HN 0.214 nan 8.230 nan 0.000 0.433 61 K N 0.417 120.824 120.400 0.013 0.000 2.057 61 K HA -0.219 4.101 4.320 0.000 0.000 0.206 61 K C 2.134 178.744 176.600 0.017 0.000 1.050 61 K CA 1.527 57.822 56.287 0.012 0.000 0.935 61 K CB -0.052 32.454 32.500 0.010 0.000 0.715 61 K HN 0.368 nan 8.250 nan 0.000 0.439 62 E N 1.132 121.348 120.200 0.025 0.000 2.153 62 E HA -0.267 4.083 4.350 0.000 0.000 0.194 62 E C 1.477 178.095 176.600 0.029 0.000 0.988 62 E CA 1.449 57.866 56.400 0.029 0.000 0.811 62 E CB -0.139 29.584 29.700 0.038 0.000 0.746 62 E HN 0.625 nan 8.360 nan 0.000 0.466 63 Q N -0.050 119.775 119.800 0.043 0.000 2.365 63 Q HA 0.178 4.518 4.340 0.000 0.000 0.203 63 Q C 0.932 176.940 176.000 0.013 0.000 0.929 63 Q CA 0.520 56.341 55.803 0.030 0.000 0.948 63 Q CB 0.191 28.969 28.738 0.066 0.000 1.043 63 Q HN 0.318 nan 8.270 nan 0.000 0.505 64 G N 1.320 110.127 108.800 0.012 0.000 2.147 64 G HA2 -0.283 3.677 3.960 0.000 0.000 0.244 64 G HA3 -0.283 3.677 3.960 0.000 0.000 0.244 64 G C 0.277 175.179 174.900 0.003 0.000 1.005 64 G CA 0.532 45.635 45.100 0.004 0.000 0.713 64 G HN 0.622 nan 8.290 nan 0.000 0.515 65 T N -2.257 112.301 114.554 0.006 0.000 3.532 65 T HA 0.627 4.978 4.350 0.000 0.000 0.241 65 T C -1.001 173.698 174.700 -0.001 0.000 1.238 65 T CA -0.557 61.544 62.100 0.002 0.000 1.405 65 T CB 1.873 70.742 68.868 0.003 0.000 0.971 65 T HN 0.114 nan 8.240 nan 0.000 0.640 66 P HA -0.053 nan 4.420 nan 0.000 0.233 66 P C 1.248 178.544 177.300 -0.007 0.000 1.167 66 P CA 0.747 63.845 63.100 -0.003 0.000 0.770 66 P CB 0.317 32.016 31.700 -0.001 0.000 0.837 67 E N 0.481 120.677 120.200 -0.007 0.000 2.481 67 E HA -0.025 4.325 4.350 0.000 0.000 0.195 67 E C 0.794 177.385 176.600 -0.015 0.000 1.047 67 E CA -0.139 56.255 56.400 -0.010 0.000 0.867 67 E CB -0.913 28.783 29.700 -0.008 0.000 0.858 67 E HN 0.318 nan 8.360 nan 0.000 0.513 68 I N 3.578 124.138 120.570 -0.016 0.000 2.587 68 I HA 0.003 4.173 4.170 0.000 0.000 0.284 68 I C 0.722 176.821 176.117 -0.031 0.000 1.134 68 I CA -0.120 61.166 61.300 -0.024 0.000 1.410 68 I CB 0.306 38.292 38.000 -0.024 0.000 1.392 68 I HN -0.219 nan 8.210 nan 0.000 0.545 69 R N 6.918 127.394 120.500 -0.040 0.000 2.582 69 R HA 0.492 4.832 4.340 0.000 0.000 0.271 69 R C -0.393 175.870 176.300 -0.061 0.000 1.078 69 R CA -0.544 55.528 56.100 -0.048 0.000 1.127 69 R CB 0.679 30.945 30.300 -0.056 0.000 1.038 69 R HN 0.540 nan 8.270 nan 0.000 0.500 70 I N 1.661 122.196 120.570 -0.058 0.000 2.354 70 I HA 0.326 4.497 4.170 0.000 0.000 0.286 70 I C 0.215 176.282 176.117 -0.084 0.000 1.007 70 I CA -0.628 60.631 61.300 -0.068 0.000 1.167 70 I CB 1.645 39.616 38.000 -0.049 0.000 1.320 70 I HN 0.496 nan 8.210 nan 0.000 0.458 71 A N 4.594 127.344 122.820 -0.115 0.000 2.294 71 A HA 0.887 5.208 4.320 0.000 0.000 0.330 71 A C -0.187 177.307 177.584 -0.150 0.000 1.133 71 A CA -0.362 51.591 52.037 -0.141 0.000 0.836 71 A CB 1.808 20.695 19.000 -0.189 0.000 1.190 71 A HN 0.603 nan 8.150 nan 0.000 0.492 72 T N -1.149 113.312 114.554 -0.154 0.000 2.754 72 T HA 0.617 4.967 4.350 0.000 0.000 0.296 72 T C -1.333 173.243 174.700 -0.208 0.000 1.205 72 T CA 0.286 62.280 62.100 -0.176 0.000 1.009 72 T CB 1.264 70.069 68.868 -0.104 0.000 1.368 72 T HN 1.744 nan 8.240 nan 0.000 0.509 73 V N 0.818 120.583 119.914 -0.247 0.000 2.680 73 V HA 0.995 5.115 4.120 0.000 0.000 0.309 73 V C -0.345 175.708 176.094 -0.069 0.000 1.052 73 V CA -0.409 61.725 62.300 -0.277 0.000 0.908 73 V CB 1.129 32.448 31.823 -0.840 0.000 1.001 73 V HN 1.198 nan 8.190 nan 0.000 0.431 74 T N -0.419 114.150 114.554 0.026 0.000 2.883 74 T HA 0.587 4.937 4.350 0.000 0.000 0.296 74 T C 0.109 174.875 174.700 0.110 0.000 1.117 74 T CA -0.042 62.110 62.100 0.087 0.000 1.006 74 T CB 1.451 70.354 68.868 0.058 0.000 1.191 74 T HN 1.575 nan 8.240 nan 0.000 0.508 75 N N -0.655 118.095 118.700 0.083 0.000 2.708 75 N HA -0.176 4.564 4.740 0.000 0.000 0.249 75 N C -1.029 174.284 175.510 -0.328 0.000 1.097 75 N CA 0.670 53.708 53.050 -0.019 0.000 0.710 75 N CB -1.560 36.931 38.487 0.008 0.000 1.032 75 N HN 0.691 nan 8.380 nan 0.000 0.551 76 F N 0.078 119.781 119.950 -0.413 0.000 2.532 76 F HA 0.642 5.169 4.527 0.000 0.000 0.321 76 F C -1.705 173.978 175.800 -0.195 0.000 1.089 76 F CA -1.968 55.853 58.000 -0.297 0.000 0.926 76 F CB 1.700 40.684 39.000 -0.026 0.000 1.168 76 F HN -0.127 nan 8.300 nan 0.000 0.459 77 P HA -0.013 nan 4.420 nan 0.000 0.255 77 P C 0.742 177.787 177.300 -0.425 0.000 1.248 77 P CA 0.810 63.306 63.100 -1.006 0.000 0.807 77 P CB -0.247 30.894 31.700 -0.931 0.000 1.150 78 H N -1.144 117.873 119.070 -0.089 0.000 2.529 78 H HA 0.155 4.711 4.556 0.000 0.000 0.277 78 H C 1.212 176.515 175.328 -0.043 0.000 0.999 78 H CA 0.815 56.844 56.048 -0.032 0.000 1.256 78 H CB -1.025 28.713 29.762 -0.039 0.000 1.402 78 H HN 0.142 nan 8.280 nan 0.000 0.566 79 G N 2.019 110.746 108.800 -0.122 0.000 2.338 79 G HA2 -0.298 3.663 3.960 0.000 0.000 0.296 79 G HA3 -0.298 3.663 3.960 0.000 0.000 0.296 79 G C -0.402 174.446 174.900 -0.086 0.000 1.040 79 G CA 0.219 45.280 45.100 -0.064 0.000 1.004 79 G HN 0.439 nan 8.290 nan 0.000 0.509 80 N N 0.481 119.238 118.700 0.095 0.000 2.371 80 N HA 0.305 5.046 4.740 0.000 0.000 0.243 80 N C 0.964 176.456 175.510 -0.030 0.000 1.287 80 N CA 0.277 53.349 53.050 0.037 0.000 0.911 80 N CB 0.543 39.090 38.487 0.100 0.000 1.142 80 N HN 0.505 nan 8.380 nan 0.000 0.451 81 D N -1.662 118.705 120.400 -0.056 0.000 2.491 81 D HA -0.019 4.621 4.640 0.000 0.000 0.228 81 D C -0.537 175.735 176.300 -0.047 0.000 1.183 81 D CA -0.212 53.743 54.000 -0.074 0.000 0.827 81 D CB -0.354 40.395 40.800 -0.085 0.000 0.989 81 D HN 0.223 nan 8.370 nan 0.000 0.494 82 D N 1.129 121.515 120.400 -0.023 0.000 2.411 82 D HA 0.127 4.767 4.640 0.000 0.000 0.225 82 D C 1.363 177.656 176.300 -0.011 0.000 1.156 82 D CA -0.406 53.585 54.000 -0.015 0.000 0.874 82 D CB 0.644 41.440 40.800 -0.007 0.000 1.034 82 D HN 0.100 nan 8.370 nan 0.000 0.502 83 I N 2.357 122.916 120.570 -0.019 0.000 2.286 83 I HA -0.246 3.924 4.170 0.000 0.000 0.248 83 I C 1.580 177.693 176.117 -0.008 0.000 1.115 83 I CA 0.685 61.974 61.300 -0.019 0.000 1.392 83 I CB 0.075 38.062 38.000 -0.022 0.000 1.065 83 I HN 0.293 nan 8.210 nan 0.000 0.418 84 D N 1.102 121.498 120.400 -0.005 0.000 2.117 84 D HA -0.143 4.497 4.640 0.000 0.000 0.197 84 D C 2.261 178.563 176.300 0.004 0.000 0.987 84 D CA 1.395 55.393 54.000 -0.003 0.000 0.829 84 D CB -0.156 40.642 40.800 -0.004 0.000 0.961 84 D HN 0.362 nan 8.370 nan 0.000 0.460 85 I N 1.076 121.652 120.570 0.010 0.000 2.202 85 I HA -0.210 3.960 4.170 0.000 0.000 0.242 85 I C 2.502 178.641 176.117 0.037 0.000 1.091 85 I CA 0.867 62.181 61.300 0.024 0.000 1.368 85 I CB -0.206 37.813 38.000 0.032 0.000 1.058 85 I HN -0.084 nan 8.210 nan 0.000 0.410 86 A N 0.740 123.581 122.820 0.035 0.000 1.908 86 A HA -0.231 4.089 4.320 0.000 0.000 0.218 86 A C 2.249 179.847 177.584 0.023 0.000 1.181 86 A CA 1.602 53.660 52.037 0.036 0.000 0.627 86 A CB -0.796 18.215 19.000 0.019 0.000 0.818 86 A HN 0.382 nan 8.150 nan 0.000 0.445 87 L N -0.331 120.898 121.223 0.010 0.000 2.056 87 L HA -0.016 4.324 4.340 0.000 0.000 0.207 87 L C 2.676 179.549 176.870 0.006 0.000 1.078 87 L CA 2.143 56.985 54.840 0.003 0.000 0.749 87 L CB -0.817 41.239 42.059 -0.004 0.000 0.901 87 L HN 0.336 nan 8.230 nan 0.000 0.433 88 A N -0.810 122.014 122.820 0.007 0.000 1.902 88 A HA -0.226 4.094 4.320 0.000 0.000 0.217 88 A C 2.159 179.750 177.584 0.013 0.000 1.181 88 A CA 1.827 53.866 52.037 0.003 0.000 0.623 88 A CB -0.618 18.383 19.000 0.002 0.000 0.818 88 A HN 0.614 nan 8.150 nan 0.000 0.443 89 E N -0.898 119.321 120.200 0.031 0.000 2.110 89 E HA -0.126 4.225 4.350 0.000 0.000 0.193 89 E C 2.048 178.678 176.600 0.050 0.000 0.988 89 E CA 1.551 57.982 56.400 0.052 0.000 0.804 89 E CB -0.302 29.442 29.700 0.074 0.000 0.745 89 E HN 0.600 nan 8.360 nan 0.000 0.458 90 T N 0.815 115.389 114.554 0.034 0.000 2.746 90 T HA -0.117 4.233 4.350 0.000 0.000 0.267 90 T C 1.803 176.515 174.700 0.019 0.000 1.039 90 T CA 0.951 63.066 62.100 0.026 0.000 1.142 90 T CB -0.110 68.767 68.868 0.015 0.000 0.866 90 T HN 0.113 nan 8.240 nan 0.000 0.444 91 R N 0.857 121.360 120.500 0.006 0.000 2.096 91 R HA 0.036 4.376 4.340 0.000 0.000 0.235 91 R C 2.794 179.081 176.300 -0.021 0.000 1.127 91 R CA 1.216 57.310 56.100 -0.009 0.000 0.968 91 R CB -0.428 29.861 30.300 -0.018 0.000 0.861 91 R HN 0.360 nan 8.270 nan 0.000 0.440 92 A N 1.289 124.098 122.820 -0.019 0.000 1.898 92 A HA -0.096 4.224 4.320 0.000 0.000 0.216 92 A C 2.386 179.992 177.584 0.037 0.000 1.181 92 A CA 1.593 53.592 52.037 -0.063 0.000 0.620 92 A CB -0.600 18.374 19.000 -0.044 0.000 0.819 92 A HN 0.382 nan 8.150 nan 0.000 0.442 93 A N 0.062 122.961 122.820 0.131 0.000 1.908 93 A HA -0.135 4.185 4.320 0.000 0.000 0.218 93 A C 2.118 179.778 177.584 0.125 0.000 1.181 93 A CA 1.634 53.783 52.037 0.188 0.000 0.627 93 A CB -0.664 18.393 19.000 0.094 0.000 0.818 93 A HN 0.510 nan 8.150 nan 0.000 0.445 94 I N -0.280 120.323 120.570 0.055 0.000 2.163 94 I HA -0.304 3.866 4.170 0.000 0.000 0.243 94 I C 2.958 179.089 176.117 0.024 0.000 1.085 94 I CA 1.188 62.505 61.300 0.029 0.000 1.347 94 I CB -0.333 37.672 38.000 0.007 0.000 1.044 94 I HN 0.360 nan 8.210 nan 0.000 0.408 95 A N -0.133 122.678 122.820 -0.014 0.000 1.972 95 A HA -0.224 4.096 4.320 0.000 0.000 0.219 95 A C 2.118 179.680 177.584 -0.037 0.000 1.169 95 A CA 1.391 53.391 52.037 -0.061 0.000 0.635 95 A CB -0.923 17.993 19.000 -0.140 0.000 0.810 95 A HN 0.408 nan 8.150 nan 0.000 0.446 96 Y N -0.780 119.507 120.300 -0.021 0.000 2.333 96 Y HA 0.144 4.694 4.550 -0.000 0.000 0.290 96 Y C 2.016 177.906 175.900 -0.017 0.000 1.144 96 Y CA 0.995 59.082 58.100 -0.022 0.000 1.228 96 Y CB -0.118 38.326 38.460 -0.027 0.000 0.985 96 Y HN 0.489 nan 8.280 nan 0.000 0.542 97 G N -1.400 107.483 108.800 0.139 0.000 2.151 97 G HA2 -0.012 3.948 3.960 0.000 0.000 0.140 97 G HA3 -0.012 3.948 3.960 0.000 0.000 0.140 97 G C 0.139 175.067 174.900 0.046 0.000 1.020 97 G CA -0.413 44.729 45.100 0.071 0.000 0.688 97 G HN 0.523 nan 8.290 nan 0.000 0.500 98 A N 0.171 123.021 122.820 0.049 0.000 2.520 98 A HA 0.484 4.805 4.320 0.000 0.000 0.235 98 A C 1.235 178.817 177.584 -0.003 0.000 1.065 98 A CA 1.027 53.070 52.037 0.011 0.000 0.764 98 A CB 0.327 19.332 19.000 0.008 0.000 1.002 98 A HN 0.202 nan 8.150 nan 0.000 0.502 99 D N 0.654 121.041 120.400 -0.022 0.000 2.240 99 D HA 0.053 4.694 4.640 0.000 0.000 0.206 99 D C 0.133 176.412 176.300 -0.034 0.000 0.963 99 D CA 1.196 55.181 54.000 -0.026 0.000 0.863 99 D CB 0.349 41.129 40.800 -0.033 0.000 0.973 99 D HN 0.780 nan 8.370 nan 0.000 0.501 100 E N -0.237 119.931 120.200 -0.053 0.000 2.366 100 E HA 0.493 4.843 4.350 0.000 0.000 0.278 100 E C -1.298 175.258 176.600 -0.074 0.000 0.923 100 E CA -0.638 55.720 56.400 -0.070 0.000 0.761 100 E CB 3.395 33.020 29.700 -0.124 0.000 1.231 100 E HN -0.282 nan 8.360 nan 0.000 0.443 101 V N 2.005 121.882 119.914 -0.062 0.000 2.531 101 V HA 0.268 4.388 4.120 0.000 0.000 0.301 101 V C -1.249 174.807 176.094 -0.064 0.000 1.034 101 V CA -0.899 61.367 62.300 -0.057 0.000 0.865 101 V CB 1.878 33.689 31.823 -0.021 0.000 0.995 101 V HN 0.625 nan 8.190 nan 0.000 0.424 102 D N 3.457 123.804 120.400 -0.087 0.000 2.443 102 D HA 0.356 4.996 4.640 0.000 0.000 0.221 102 D C -0.339 175.958 176.300 -0.005 0.000 1.097 102 D CA 0.061 54.018 54.000 -0.073 0.000 0.865 102 D CB 1.841 42.562 40.800 -0.131 0.000 1.034 102 D HN 0.280 nan 8.370 nan 0.000 0.511 103 V N 3.008 122.944 119.914 0.037 0.000 2.481 103 V HA 0.284 4.405 4.120 0.000 0.000 0.286 103 V C -0.271 175.897 176.094 0.124 0.000 1.042 103 V CA -0.559 61.785 62.300 0.074 0.000 0.928 103 V CB 1.676 33.532 31.823 0.055 0.000 0.986 103 V HN 0.256 nan 8.190 nan 0.000 0.462 104 V N 7.811 127.809 119.914 0.140 0.000 2.455 104 V HA 0.206 4.326 4.120 0.000 0.000 0.273 104 V C 0.181 176.390 176.094 0.190 0.000 1.045 104 V CA -0.276 62.129 62.300 0.174 0.000 0.976 104 V CB 0.659 32.555 31.823 0.122 0.000 0.993 104 V HN 0.762 nan 8.190 nan 0.000 0.475 105 F N 8.554 128.574 119.950 0.116 0.000 2.553 105 F HA 0.267 4.794 4.527 0.000 0.000 0.356 105 F C -1.485 174.388 175.800 0.121 0.000 1.142 105 F CA -1.722 56.347 58.000 0.115 0.000 1.322 105 F CB 0.831 39.912 39.000 0.135 0.000 1.126 105 F HN 0.363 nan 8.300 nan 0.000 0.599 106 P HA 0.004 nan 4.420 nan 0.000 0.244 106 P C -0.425 176.840 177.300 -0.058 0.000 1.769 106 P CA 0.148 63.090 63.100 -0.264 0.000 1.102 106 P CB -0.804 30.698 31.700 -0.330 0.000 1.937 107 Y N 1.822 122.267 120.300 0.243 0.000 2.314 107 Y HA 0.004 4.554 4.550 0.000 0.000 0.293 107 Y C 2.189 178.192 175.900 0.171 0.000 1.129 107 Y CA 0.526 58.821 58.100 0.324 0.000 1.201 107 Y CB -1.074 37.535 38.460 0.248 0.000 0.999 107 Y HN -0.051 nan 8.280 nan 0.000 0.541 108 R N 0.859 121.198 120.500 -0.268 0.000 2.115 108 R HA -0.046 4.295 4.340 0.000 0.000 0.230 108 R C 2.566 178.857 176.300 -0.015 0.000 1.111 108 R CA 1.059 57.101 56.100 -0.096 0.000 0.976 108 R CB -0.490 29.688 30.300 -0.203 0.000 0.870 108 R HN 0.537 nan 8.270 nan 0.000 0.445 109 A N 1.167 123.961 122.820 -0.043 0.000 1.930 109 A HA -0.145 4.176 4.320 0.000 0.000 0.217 109 A C 2.054 179.672 177.584 0.055 0.000 1.175 109 A CA 0.964 52.994 52.037 -0.011 0.000 0.627 109 A CB -0.368 18.599 19.000 -0.054 0.000 0.815 109 A HN 0.241 nan 8.150 nan 0.000 0.443 110 L N -0.569 120.735 121.223 0.135 0.000 2.056 110 L HA -0.081 4.259 4.340 0.000 0.000 0.207 110 L C 2.383 179.341 176.870 0.146 0.000 1.078 110 L CA 2.076 57.035 54.840 0.197 0.000 0.749 110 L CB -0.507 41.778 42.059 0.376 0.000 0.901 110 L HN 0.425 nan 8.230 nan 0.000 0.433 111 M N -0.696 118.992 119.600 0.146 0.000 2.279 111 M HA -0.120 4.361 4.480 0.000 0.000 0.264 111 M C 1.809 178.155 176.300 0.076 0.000 1.062 111 M CA 1.565 56.933 55.300 0.113 0.000 1.099 111 M CB -0.463 32.215 32.600 0.130 0.000 1.394 111 M HN 0.419 nan 8.290 nan 0.000 0.426 112 A N -0.382 122.475 122.820 0.062 0.000 2.337 112 A HA 0.479 4.799 4.320 0.000 0.000 0.227 112 A C 1.544 179.152 177.584 0.041 0.000 1.259 112 A CA 0.534 52.596 52.037 0.041 0.000 0.870 112 A CB -0.707 18.308 19.000 0.025 0.000 0.927 112 A HN 0.636 nan 8.150 nan 0.000 0.497 113 G N -0.354 108.478 108.800 0.054 0.000 2.157 113 G HA2 -0.246 3.714 3.960 0.000 0.000 0.239 113 G HA3 -0.246 3.714 3.960 0.000 0.000 0.239 113 G C 0.025 174.955 174.900 0.050 0.000 0.982 113 G CA 0.149 45.279 45.100 0.050 0.000 0.650 113 G HN 0.594 nan 8.290 nan 0.000 0.527 114 N N 1.014 119.745 118.700 0.053 0.000 2.589 114 N HA 0.360 5.101 4.740 0.000 0.000 0.232 114 N C 1.153 176.708 175.510 0.074 0.000 1.015 114 N CA -0.133 52.944 53.050 0.045 0.000 0.931 114 N CB 0.587 39.087 38.487 0.022 0.000 1.150 114 N HN 0.526 nan 8.380 nan 0.000 0.512 115 E N 1.474 121.726 120.200 0.086 0.000 2.299 115 E HA -0.137 4.213 4.350 0.000 0.000 0.193 115 E C 0.844 177.524 176.600 0.132 0.000 0.998 115 E CA 0.441 56.922 56.400 0.134 0.000 0.851 115 E CB 0.385 30.152 29.700 0.111 0.000 0.795 115 E HN 0.531 nan 8.360 nan 0.000 0.492 116 Q N 1.008 120.856 119.800 0.079 0.000 2.083 116 Q HA -0.089 4.251 4.340 0.000 0.000 0.198 116 Q C 2.094 178.156 176.000 0.103 0.000 0.969 116 Q CA 0.918 56.773 55.803 0.087 0.000 0.838 116 Q CB -0.239 28.524 28.738 0.041 0.000 0.900 116 Q HN 0.166 nan 8.270 nan 0.000 0.436 117 V N -0.133 119.800 119.914 0.030 0.000 2.490 117 V HA -0.123 3.997 4.120 0.000 0.000 0.250 117 V C 1.844 177.878 176.094 -0.100 0.000 1.061 117 V CA 2.228 64.513 62.300 -0.025 0.000 1.064 117 V CB -0.763 31.027 31.823 -0.055 0.000 0.670 117 V HN 0.562 nan 8.190 nan 0.000 0.461 118 G N -1.366 107.324 108.800 -0.183 0.000 2.408 118 G HA2 -0.290 3.671 3.960 0.000 0.000 0.217 118 G HA3 -0.290 3.671 3.960 0.000 0.000 0.217 118 G C 1.517 176.364 174.900 -0.089 0.000 1.150 118 G CA 0.926 45.728 45.100 -0.498 0.000 0.776 118 G HN 0.551 nan 8.290 nan 0.000 0.542 119 F N 2.065 122.018 119.950 0.005 0.000 2.069 119 F HA -0.099 4.428 4.527 0.001 0.000 0.298 119 F C 2.259 178.069 175.800 0.016 0.000 1.113 119 F CA 2.041 60.076 58.000 0.059 0.000 1.214 119 F CB 0.011 39.049 39.000 0.064 0.000 0.978 119 F HN 0.084 nan 8.300 nan 0.000 0.474 120 D N 0.413 120.901 120.400 0.146 0.000 2.144 120 D HA -0.180 4.460 4.640 0.000 0.000 0.200 120 D C 2.333 178.597 176.300 -0.061 0.000 0.978 120 D CA 1.287 55.320 54.000 0.055 0.000 0.833 120 D CB -0.630 40.225 40.800 0.093 0.000 0.961 120 D HN 0.392 nan 8.370 nan 0.000 0.470 121 L N 0.382 121.554 121.223 -0.085 0.000 2.005 121 L HA -0.150 4.191 4.340 0.000 0.000 0.207 121 L C 2.257 179.070 176.870 -0.095 0.000 1.072 121 L CA 0.922 55.705 54.840 -0.096 0.000 0.744 121 L CB -0.072 41.904 42.059 -0.138 0.000 0.895 121 L HN -0.136 nan 8.230 nan 0.000 0.433 122 V N 0.213 120.059 119.914 -0.113 0.000 2.343 122 V HA -0.324 3.796 4.120 0.000 0.000 0.247 122 V C 2.547 178.558 176.094 -0.138 0.000 1.051 122 V CA 2.227 64.479 62.300 -0.080 0.000 1.036 122 V CB -0.642 31.171 31.823 -0.017 0.000 0.654 122 V HN 0.494 nan 8.190 nan 0.000 0.451 123 K N 0.411 120.655 120.400 -0.260 0.000 2.057 123 K HA -0.166 4.155 4.320 0.000 0.000 0.207 123 K C 2.172 178.698 176.600 -0.123 0.000 1.049 123 K CA 1.575 57.707 56.287 -0.258 0.000 0.931 123 K CB -0.366 31.889 32.500 -0.408 0.000 0.714 123 K HN 0.406 nan 8.250 nan 0.000 0.440 124 A N 0.693 123.459 122.820 -0.089 0.000 1.902 124 A HA -0.172 4.148 4.320 0.000 0.000 0.217 124 A C 2.410 179.972 177.584 -0.037 0.000 1.181 124 A CA 1.691 53.700 52.037 -0.047 0.000 0.623 124 A CB -1.016 17.964 19.000 -0.034 0.000 0.818 124 A HN 0.579 nan 8.150 nan 0.000 0.443 125 C N -0.852 118.426 119.300 -0.038 0.000 2.440 125 C HA -0.016 4.444 4.460 0.000 0.000 0.278 125 C C 2.686 177.664 174.990 -0.020 0.000 1.295 125 C CA 1.419 60.425 59.018 -0.021 0.000 1.738 125 C CB -0.791 26.942 27.740 -0.011 0.000 1.987 125 C HN 0.714 nan 8.230 nan 0.000 0.492 126 K N 1.690 122.071 120.400 -0.033 0.000 2.057 126 K HA -0.126 4.195 4.320 0.000 0.000 0.207 126 K C 1.739 178.326 176.600 -0.022 0.000 1.049 126 K CA 1.644 57.915 56.287 -0.026 0.000 0.931 126 K CB -0.411 32.063 32.500 -0.042 0.000 0.714 126 K HN 0.540 nan 8.250 nan 0.000 0.440 127 E N -0.385 119.798 120.200 -0.028 0.000 2.077 127 E HA -0.163 4.188 4.350 0.000 0.000 0.193 127 E C 1.930 178.522 176.600 -0.012 0.000 0.989 127 E CA 1.193 57.583 56.400 -0.018 0.000 0.800 127 E CB -0.205 29.484 29.700 -0.017 0.000 0.746 127 E HN 0.457 nan 8.360 nan 0.000 0.452 128 A N 0.568 123.380 122.820 -0.012 0.000 1.898 128 A HA -0.189 4.131 4.320 0.000 0.000 0.216 128 A C 2.410 179.991 177.584 -0.007 0.000 1.181 128 A CA 1.192 53.224 52.037 -0.009 0.000 0.620 128 A CB -0.824 18.171 19.000 -0.009 0.000 0.819 128 A HN 0.365 nan 8.150 nan 0.000 0.442 129 C N -1.062 118.235 119.300 -0.006 0.000 2.432 129 C HA 0.059 4.519 4.460 0.000 0.000 0.277 129 C C 3.343 178.331 174.990 -0.003 0.000 1.249 129 C CA 0.838 59.854 59.018 -0.003 0.000 1.725 129 C CB -1.314 26.425 27.740 -0.001 0.000 2.028 129 C HN 0.701 nan 8.230 nan 0.000 0.477 130 A N 0.475 123.293 122.820 -0.004 0.000 1.933 130 A HA 0.046 4.366 4.320 0.000 0.000 0.218 130 A C 2.331 179.913 177.584 -0.003 0.000 1.175 130 A CA 2.016 54.051 52.037 -0.003 0.000 0.628 130 A CB -0.854 18.144 19.000 -0.004 0.000 0.814 130 A HN 0.601 nan 8.150 nan 0.000 0.444 131 A N -0.663 122.154 122.820 -0.004 0.000 2.070 131 A HA 0.244 4.565 4.320 0.000 0.000 0.220 131 A C 2.068 179.649 177.584 -0.004 0.000 1.159 131 A CA 1.751 53.786 52.037 -0.004 0.000 0.656 131 A CB -0.537 18.460 19.000 -0.005 0.000 0.800 131 A HN 1.121 nan 8.150 nan 0.000 0.453 132 A N -1.180 121.638 122.820 -0.004 0.000 2.387 132 A HA 0.331 4.651 4.320 0.000 0.000 0.234 132 A C 0.550 178.133 177.584 -0.003 0.000 1.253 132 A CA 0.207 52.242 52.037 -0.003 0.000 0.894 132 A CB -0.224 18.774 19.000 -0.003 0.000 0.963 132 A HN 0.420 nan 8.150 nan 0.000 0.508 133 N N -0.701 117.997 118.700 -0.003 0.000 2.740 133 N HA -0.127 4.613 4.740 0.000 0.000 0.248 133 N C -0.587 174.921 175.510 -0.003 0.000 1.062 133 N CA 1.099 54.147 53.050 -0.003 0.000 0.704 133 N CB -1.616 36.869 38.487 -0.003 0.000 0.968 133 N HN 0.265 nan 8.380 nan 0.000 0.547 134 V N 1.019 120.932 119.914 -0.002 0.000 2.459 134 V HA 0.423 4.543 4.120 0.000 0.000 0.295 134 V C 0.869 176.965 176.094 0.003 0.000 1.029 134 V CA -0.790 61.509 62.300 -0.003 0.000 0.874 134 V CB 2.197 34.018 31.823 -0.003 0.000 0.985 134 V HN 0.120 nan 8.190 nan 0.000 0.438 135 L N 4.665 125.893 121.223 0.007 0.000 2.371 135 L HA 0.438 4.778 4.340 0.000 0.000 0.272 135 L C -0.428 176.458 176.870 0.027 0.000 1.124 135 L CA -0.417 54.443 54.840 0.034 0.000 0.816 135 L CB 1.177 43.282 42.059 0.078 0.000 1.129 135 L HN 0.452 nan 8.230 nan 0.000 0.448 136 L N 4.144 125.398 121.223 0.051 0.000 2.305 136 L HA 0.380 4.720 4.340 0.000 0.000 0.284 136 L C -0.536 176.384 176.870 0.083 0.000 1.013 136 L CA -0.118 54.746 54.840 0.040 0.000 0.819 136 L CB 0.861 42.937 42.059 0.029 0.000 1.227 136 L HN 0.429 nan 8.230 nan 0.000 0.417 137 K N 4.433 124.853 120.400 0.034 0.000 2.138 137 K HA 0.650 4.970 4.320 0.000 0.000 0.263 137 K C -1.273 175.352 176.600 0.042 0.000 0.965 137 K CA -0.902 55.408 56.287 0.037 0.000 0.868 137 K CB 2.363 34.786 32.500 -0.128 0.000 1.083 137 K HN 0.352 nan 8.250 nan 0.000 0.443 138 V N 4.384 124.343 119.914 0.074 0.000 2.378 138 V HA 0.313 4.433 4.120 0.000 0.000 0.288 138 V C -0.147 175.997 176.094 0.083 0.000 1.016 138 V CA -0.816 61.546 62.300 0.104 0.000 0.840 138 V CB 1.164 33.077 31.823 0.150 0.000 0.994 138 V HN 0.642 nan 8.190 nan 0.000 0.431 139 I N 6.143 126.773 120.570 0.101 0.000 2.337 139 I HA 0.254 4.424 4.170 0.000 0.000 0.291 139 I C 1.284 177.472 176.117 0.118 0.000 1.046 139 I CA 0.007 61.354 61.300 0.079 0.000 1.324 139 I CB 1.119 39.179 38.000 0.100 0.000 1.409 139 I HN 0.731 nan 8.210 nan 0.000 0.494 140 I N 1.749 122.336 120.570 0.027 0.000 3.783 140 I HA 0.270 4.441 4.170 0.000 0.000 0.310 140 I C 0.452 176.524 176.117 -0.075 0.000 1.274 140 I CA 0.045 61.333 61.300 -0.021 0.000 1.294 140 I CB 0.025 37.919 38.000 -0.175 0.000 1.051 140 I HN 0.608 nan 8.210 nan 0.000 0.435 141 E N 2.351 122.465 120.200 -0.144 0.000 2.260 141 E HA -0.189 4.161 4.350 0.000 0.000 0.204 141 E C 1.046 177.474 176.600 -0.288 0.000 1.319 141 E CA 0.754 56.958 56.400 -0.326 0.000 0.679 141 E CB -1.473 27.738 29.700 -0.816 0.000 1.158 141 E HN 0.778 nan 8.360 nan 0.000 0.376 142 T N -2.743 111.729 114.554 -0.137 0.000 2.803 142 T HA -0.166 4.184 4.350 0.000 0.000 0.269 142 T C 1.885 176.539 174.700 -0.077 0.000 1.052 142 T CA 1.289 63.342 62.100 -0.078 0.000 1.136 142 T CB -0.264 68.598 68.868 -0.010 0.000 0.864 142 T HN 0.445 nan 8.240 nan 0.000 0.467 143 G N 0.772 109.517 108.800 -0.092 0.000 2.471 143 G HA2 -0.066 3.894 3.960 0.000 0.000 0.219 143 G HA3 -0.066 3.894 3.960 0.000 0.000 0.219 143 G C 1.669 176.521 174.900 -0.081 0.000 1.125 143 G CA 0.293 45.354 45.100 -0.065 0.000 0.775 143 G HN 0.444 nan 8.290 nan 0.000 0.548 144 E N 0.100 120.203 120.200 -0.162 0.000 2.166 144 E HA 0.143 4.493 4.350 0.000 0.000 0.192 144 E C 2.684 179.258 176.600 -0.043 0.000 0.967 144 E CA -0.033 56.295 56.400 -0.120 0.000 0.840 144 E CB -0.176 29.373 29.700 -0.253 0.000 0.795 144 E HN 0.386 nan 8.360 nan 0.000 0.470 145 L N 0.688 121.865 121.223 -0.077 0.000 2.017 145 L HA -0.207 4.133 4.340 0.000 0.000 0.208 145 L C 1.501 178.379 176.870 0.014 0.000 1.073 145 L CA 1.478 56.323 54.840 0.008 0.000 0.745 145 L CB -0.286 41.769 42.059 -0.008 0.000 0.894 145 L HN 0.116 nan 8.230 nan 0.000 0.432 146 K N -1.278 119.119 120.400 -0.005 0.000 6.796 146 K HA -0.308 4.012 4.320 0.000 0.000 0.469 146 K C 0.511 177.117 176.600 0.010 0.000 0.368 146 K CA 1.953 58.242 56.287 0.005 0.000 1.945 146 K CB -1.256 31.252 32.500 0.013 0.000 0.693 146 K HN 0.416 nan 8.250 nan 0.000 0.773 147 D N 0.855 121.264 120.400 0.015 0.000 2.350 147 D HA 0.053 4.693 4.640 0.000 0.000 0.249 147 D C 0.979 177.286 176.300 0.010 0.000 1.119 147 D CA 0.350 54.358 54.000 0.015 0.000 0.886 147 D CB 1.235 42.047 40.800 0.020 0.000 1.195 147 D HN 0.297 nan 8.370 nan 0.000 0.437 148 E N 2.873 123.077 120.200 0.007 0.000 2.085 148 E HA -0.290 4.060 4.350 0.000 0.000 0.194 148 E C 1.671 178.273 176.600 0.002 0.000 0.994 148 E CA 1.335 57.737 56.400 0.002 0.000 0.801 148 E CB -0.107 29.592 29.700 -0.001 0.000 0.743 148 E HN 0.607 nan 8.360 nan 0.000 0.453 149 A N 0.840 123.664 122.820 0.007 0.000 1.933 149 A HA -0.128 4.192 4.320 0.000 0.000 0.218 149 A C 2.199 179.790 177.584 0.011 0.000 1.175 149 A CA 1.096 53.139 52.037 0.009 0.000 0.628 149 A CB -0.553 18.455 19.000 0.013 0.000 0.814 149 A HN 0.328 nan 8.150 nan 0.000 0.444 150 L N -0.667 120.565 121.223 0.016 0.000 2.093 150 L HA -0.134 4.206 4.340 0.000 0.000 0.208 150 L C 2.426 179.292 176.870 -0.007 0.000 1.085 150 L CA 0.971 55.823 54.840 0.021 0.000 0.755 150 L CB -0.443 41.640 42.059 0.040 0.000 0.904 150 L HN 0.376 nan 8.230 nan 0.000 0.435 151 I N -0.466 120.097 120.570 -0.012 0.000 2.163 151 I HA -0.315 3.855 4.170 0.000 0.000 0.243 151 I C 2.750 178.846 176.117 -0.035 0.000 1.085 151 I CA 1.366 62.648 61.300 -0.029 0.000 1.347 151 I CB -0.315 37.678 38.000 -0.012 0.000 1.044 151 I HN 0.204 nan 8.210 nan 0.000 0.408 152 R N 0.531 121.020 120.500 -0.018 0.000 2.081 152 R HA -0.204 4.137 4.340 0.000 0.000 0.235 152 R C 2.327 178.617 176.300 -0.017 0.000 1.131 152 R CA 1.308 57.400 56.100 -0.014 0.000 0.960 152 R CB -0.319 29.977 30.300 -0.006 0.000 0.856 152 R HN 0.124 nan 8.270 nan 0.000 0.436 153 K N 1.096 121.489 120.400 -0.012 0.000 2.025 153 K HA -0.055 4.265 4.320 0.000 0.000 0.207 153 K C 1.891 178.467 176.600 -0.040 0.000 1.049 153 K CA 1.688 57.977 56.287 0.003 0.000 0.933 153 K CB -0.380 32.139 32.500 0.031 0.000 0.714 153 K HN 0.136 nan 8.250 nan 0.000 0.438 154 A N -0.054 122.680 122.820 -0.143 0.000 1.933 154 A HA -0.135 4.186 4.320 0.000 0.000 0.218 154 A C 2.261 179.619 177.584 -0.377 0.000 1.175 154 A CA 2.158 53.920 52.037 -0.459 0.000 0.628 154 A CB -0.840 17.797 19.000 -0.605 0.000 0.814 154 A HN 0.373 nan 8.150 nan 0.000 0.444 155 S N -0.706 114.889 115.700 -0.176 0.000 2.356 155 S HA -0.190 4.280 4.470 0.000 0.000 0.223 155 S C 1.988 176.582 174.600 -0.011 0.000 1.032 155 S CA 1.405 59.562 58.200 -0.071 0.000 1.005 155 S CB -0.309 62.884 63.200 -0.012 0.000 0.867 155 S HN 0.757 nan 8.310 nan 0.000 0.449 156 E N 0.891 121.095 120.200 0.007 0.000 2.051 156 E HA -0.152 4.198 4.350 0.000 0.000 0.192 156 E C 1.996 178.660 176.600 0.107 0.000 0.991 156 E CA 1.133 57.566 56.400 0.054 0.000 0.799 156 E CB -0.205 29.525 29.700 0.050 0.000 0.748 156 E HN 0.489 nan 8.360 nan 0.000 0.449 157 I N 0.738 121.387 120.570 0.131 0.000 2.226 157 I HA -0.256 3.914 4.170 0.000 0.000 0.245 157 I C 2.588 178.871 176.117 0.277 0.000 1.100 157 I CA 0.978 62.444 61.300 0.275 0.000 1.374 157 I CB -0.218 38.008 38.000 0.377 0.000 1.057 157 I HN 0.068 nan 8.210 nan 0.000 0.413 158 S N 0.842 116.650 115.700 0.180 0.000 2.368 158 S HA -0.136 4.334 4.470 0.000 0.000 0.225 158 S C 2.019 176.682 174.600 0.105 0.000 1.030 158 S CA 1.338 59.637 58.200 0.164 0.000 0.999 158 S CB -0.336 62.917 63.200 0.087 0.000 0.844 158 S HN 0.321 nan 8.310 nan 0.000 0.459 159 I N 1.338 121.965 120.570 0.095 0.000 2.179 159 I HA -0.222 3.948 4.170 0.000 0.000 0.242 159 I C 2.367 178.542 176.117 0.098 0.000 1.088 159 I CA 1.267 62.617 61.300 0.084 0.000 1.357 159 I CB -0.260 37.787 38.000 0.078 0.000 1.051 159 I HN 0.210 nan 8.210 nan 0.000 0.409 160 K N 0.728 121.221 120.400 0.155 0.000 2.147 160 K HA -0.103 4.217 4.320 0.000 0.000 0.205 160 K C 1.994 178.722 176.600 0.214 0.000 1.049 160 K CA 1.408 57.832 56.287 0.229 0.000 0.936 160 K CB -0.201 32.498 32.500 0.331 0.000 0.722 160 K HN 0.315 nan 8.250 nan 0.000 0.446 161 A N 0.180 123.009 122.820 0.015 0.000 2.208 161 A HA 0.160 4.480 4.320 0.000 0.000 0.209 161 A C 1.309 178.778 177.584 -0.193 0.000 1.161 161 A CA 0.964 52.751 52.037 -0.415 0.000 0.782 161 A CB -0.102 18.546 19.000 -0.586 0.000 0.816 161 A HN 0.421 nan 8.150 nan 0.000 0.477 162 G N -2.231 106.538 108.800 -0.051 0.000 2.159 162 G HA2 0.202 4.162 3.960 0.000 0.000 0.170 162 G HA3 0.202 4.162 3.960 0.000 0.000 0.170 162 G C 0.334 175.234 174.900 -0.000 0.000 1.007 162 G CA -0.008 45.078 45.100 -0.022 0.000 0.672 162 G HN 1.488 nan 8.290 nan 0.000 0.507 163 A N 0.323 123.156 122.820 0.022 0.000 2.565 163 A HA 0.452 4.773 4.320 0.000 0.000 0.237 163 A C 1.224 178.830 177.584 0.037 0.000 1.053 163 A CA 1.094 53.160 52.037 0.048 0.000 0.755 163 A CB 0.276 19.321 19.000 0.075 0.000 0.980 163 A HN 0.248 nan 8.150 nan 0.000 0.506 164 D N 0.598 121.030 120.400 0.053 0.000 2.305 164 D HA 0.166 4.807 4.640 0.000 0.000 0.206 164 D C -0.462 175.789 176.300 -0.082 0.000 0.974 164 D CA 1.294 55.294 54.000 -0.001 0.000 0.871 164 D CB 0.103 40.936 40.800 0.054 0.000 0.947 164 D HN 0.482 nan 8.370 nan 0.000 0.516 165 F N -0.069 119.855 119.950 -0.043 0.000 2.631 165 F HA 0.385 4.913 4.527 0.001 0.000 0.308 165 F C -0.434 175.352 175.800 -0.023 0.000 1.097 165 F CA -1.363 56.607 58.000 -0.049 0.000 0.952 165 F CB 1.804 40.731 39.000 -0.121 0.000 1.307 165 F HN -0.314 nan 8.300 nan 0.000 0.450 166 I N 0.500 121.198 120.570 0.213 0.000 2.474 166 I HA 0.677 4.848 4.170 0.000 0.000 0.294 166 I C -1.182 174.953 176.117 0.029 0.000 1.005 166 I CA -0.746 60.635 61.300 0.135 0.000 1.113 166 I CB 2.047 40.139 38.000 0.153 0.000 1.289 166 I HN 0.552 nan 8.210 nan 0.000 0.436 167 K N 3.600 123.970 120.400 -0.050 0.000 2.324 167 K HA 0.397 4.717 4.320 0.000 0.000 0.253 167 K C 0.849 177.378 176.600 -0.117 0.000 0.932 167 K CA -0.270 55.899 56.287 -0.196 0.000 0.799 167 K CB 2.050 34.445 32.500 -0.175 0.000 1.154 167 K HN 0.872 nan 8.250 nan 0.000 0.425 168 T N -0.516 113.943 114.554 -0.159 0.000 2.777 168 T HA 0.008 4.358 4.350 0.000 0.000 0.266 168 T C 0.405 175.073 174.700 -0.053 0.000 1.040 168 T CA 0.704 62.782 62.100 -0.037 0.000 1.141 168 T CB -0.089 68.782 68.868 0.004 0.000 0.868 168 T HN 0.396 nan 8.240 nan 0.000 0.444 169 S N -0.260 115.400 115.700 -0.067 0.000 2.588 169 S HA 0.461 4.931 4.470 0.000 0.000 0.269 169 S C 0.809 175.403 174.600 -0.010 0.000 1.157 169 S CA -0.296 57.871 58.200 -0.054 0.000 0.824 169 S CB 1.749 64.920 63.200 -0.048 0.000 1.126 169 S HN 0.500 nan 8.310 nan 0.000 0.464 170 T N -1.462 113.085 114.554 -0.011 0.000 3.043 170 T HA 0.334 4.684 4.350 0.000 0.000 0.263 170 T C 1.537 176.296 174.700 0.099 0.000 1.094 170 T CA 0.966 63.107 62.100 0.068 0.000 1.127 170 T CB -0.423 68.308 68.868 -0.227 0.000 0.905 170 T HN 1.867 nan 8.240 nan 0.000 0.490 171 G N 1.624 110.438 108.800 0.024 0.000 2.179 171 G HA2 -0.238 3.722 3.960 0.000 0.000 0.260 171 G HA3 -0.238 3.722 3.960 0.000 0.000 0.260 171 G C 0.774 175.689 174.900 0.024 0.000 0.977 171 G CA 0.376 45.495 45.100 0.031 0.000 0.641 171 G HN 0.513 nan 8.290 nan 0.000 0.533 172 K N -0.301 120.092 120.400 -0.012 0.000 2.402 172 K HA 0.442 4.762 4.320 0.000 0.000 0.204 172 K C 0.937 177.520 176.600 -0.027 0.000 1.056 172 K CA 0.870 57.143 56.287 -0.024 0.000 1.069 172 K CB 0.900 33.344 32.500 -0.094 0.000 0.888 172 K HN 0.962 nan 8.250 nan 0.000 0.546 173 V N -3.765 116.133 119.914 -0.028 0.000 3.181 173 V HA 0.706 4.827 4.120 0.000 0.000 0.314 173 V C 1.267 177.358 176.094 -0.006 0.000 1.173 173 V CA -0.542 61.747 62.300 -0.018 0.000 1.052 173 V CB 1.381 33.181 31.823 -0.037 0.000 1.123 173 V HN -0.113 nan 8.190 nan 0.000 0.454 174 A N 0.277 123.097 122.820 0.000 0.000 1.930 174 A HA 0.287 4.608 4.320 0.000 0.000 0.217 174 A C 0.944 178.534 177.584 0.009 0.000 1.175 174 A CA 1.509 53.551 52.037 0.008 0.000 0.627 174 A CB -0.377 18.630 19.000 0.011 0.000 0.815 174 A HN 0.986 nan 8.150 nan 0.000 0.443 175 V N 1.211 121.126 119.914 0.001 0.000 2.448 175 V HA 0.342 4.463 4.120 0.000 0.000 0.295 175 V C -0.344 175.749 176.094 -0.002 0.000 1.025 175 V CA -0.905 61.400 62.300 0.008 0.000 0.859 175 V CB 1.411 33.239 31.823 0.008 0.000 0.988 175 V HN 0.503 nan 8.190 nan 0.000 0.431 176 N N 1.931 120.641 118.700 0.017 0.000 3.195 176 N HA 0.539 5.279 4.740 0.000 0.000 0.306 176 N C 0.185 175.721 175.510 0.043 0.000 1.454 176 N CA -0.352 52.704 53.050 0.010 0.000 0.752 176 N CB 0.645 39.136 38.487 0.007 0.000 1.997 176 N HN 0.648 nan 8.380 nan 0.000 0.478 177 A N 0.965 123.815 122.820 0.050 0.000 2.498 177 A HA 0.394 4.714 4.320 0.000 0.000 0.239 177 A C 0.385 178.105 177.584 0.228 0.000 1.068 177 A CA 0.461 52.563 52.037 0.108 0.000 0.766 177 A CB -0.436 18.558 19.000 -0.009 0.000 1.003 177 A HN 0.585 nan 8.150 nan 0.000 0.497 178 T N -0.252 114.476 114.554 0.289 0.000 2.903 178 T HA 0.624 4.974 4.350 0.000 0.000 0.299 178 T C -2.496 172.411 174.700 0.344 0.000 1.093 178 T CA -1.614 60.657 62.100 0.285 0.000 1.002 178 T CB 1.845 70.799 68.868 0.143 0.000 1.127 178 T HN 0.191 nan 8.240 nan 0.000 0.488 179 P HA -0.102 nan 4.420 nan 0.000 0.216 179 P C 1.374 178.716 177.300 0.070 0.000 1.150 179 P CA 0.969 64.073 63.100 0.008 0.000 0.837 179 P CB 0.206 31.809 31.700 -0.162 0.000 0.786 180 E N 0.045 120.278 120.200 0.056 0.000 2.072 180 E HA -0.164 4.186 4.350 0.000 0.000 0.191 180 E C 1.926 178.557 176.600 0.051 0.000 0.985 180 E CA 1.854 58.275 56.400 0.035 0.000 0.801 180 E CB -0.262 29.453 29.700 0.025 0.000 0.750 180 E HN 0.255 nan 8.360 nan 0.000 0.452 181 S N 0.414 116.170 115.700 0.093 0.000 2.383 181 S HA -0.014 4.457 4.470 0.000 0.000 0.227 181 S C 2.218 176.885 174.600 0.111 0.000 1.026 181 S CA 0.845 59.101 58.200 0.093 0.000 0.981 181 S CB -0.174 63.085 63.200 0.099 0.000 0.818 181 S HN 0.379 nan 8.310 nan 0.000 0.472 182 A N 2.610 125.548 122.820 0.195 0.000 1.902 182 A HA -0.049 4.272 4.320 0.000 0.000 0.217 182 A C 2.340 179.810 177.584 -0.189 0.000 1.181 182 A CA 1.552 53.649 52.037 0.100 0.000 0.623 182 A CB -0.801 18.468 19.000 0.449 0.000 0.818 182 A HN 0.598 nan 8.150 nan 0.000 0.443 183 R N -0.198 120.264 120.500 -0.063 0.000 2.081 183 R HA -0.098 4.242 4.340 0.000 0.000 0.235 183 R C 1.934 178.162 176.300 -0.120 0.000 1.131 183 R CA 1.768 57.802 56.100 -0.110 0.000 0.960 183 R CB -0.452 29.808 30.300 -0.066 0.000 0.856 183 R HN 0.536 nan 8.270 nan 0.000 0.436 184 I N 0.628 121.155 120.570 -0.071 0.000 2.163 184 I HA -0.357 3.813 4.170 0.000 0.000 0.243 184 I C 2.510 178.586 176.117 -0.068 0.000 1.085 184 I CA 1.677 62.943 61.300 -0.056 0.000 1.347 184 I CB -0.211 37.776 38.000 -0.022 0.000 1.044 184 I HN 0.294 nan 8.210 nan 0.000 0.408 185 M N -0.621 118.932 119.600 -0.079 0.000 2.117 185 M HA -0.229 4.252 4.480 0.000 0.000 0.262 185 M C 2.431 178.670 176.300 -0.102 0.000 1.065 185 M CA 1.881 57.151 55.300 -0.049 0.000 1.114 185 M CB -0.313 32.332 32.600 0.074 0.000 1.361 185 M HN 0.236 nan 8.290 nan 0.000 0.408 186 M N -0.439 118.998 119.600 -0.271 0.000 2.229 186 M HA -0.173 4.307 4.480 0.000 0.000 0.264 186 M C 1.766 178.023 176.300 -0.073 0.000 1.063 186 M CA 1.511 56.726 55.300 -0.142 0.000 1.114 186 M CB -0.384 32.086 32.600 -0.216 0.000 1.387 186 M HN 0.253 nan 8.290 nan 0.000 0.420 187 E N -0.303 119.819 120.200 -0.131 0.000 2.153 187 E HA -0.158 4.192 4.350 0.000 0.000 0.194 187 E C 1.991 178.562 176.600 -0.048 0.000 0.988 187 E CA 1.186 57.515 56.400 -0.119 0.000 0.811 187 E CB -0.059 29.574 29.700 -0.112 0.000 0.746 187 E HN 0.306 nan 8.360 nan 0.000 0.466 188 V N 1.404 121.307 119.914 -0.018 0.000 2.307 188 V HA -0.261 3.859 4.120 0.000 0.000 0.245 188 V C 2.230 178.351 176.094 0.045 0.000 1.045 188 V CA 1.505 63.812 62.300 0.011 0.000 1.024 188 V CB -0.392 31.441 31.823 0.017 0.000 0.651 188 V HN 0.270 nan 8.190 nan 0.000 0.449 189 I N -0.273 120.348 120.570 0.085 0.000 2.151 189 I HA -0.311 3.860 4.170 0.000 0.000 0.243 189 I C 2.776 178.978 176.117 0.141 0.000 1.080 189 I CA 2.013 63.388 61.300 0.124 0.000 1.339 189 I CB -0.463 37.637 38.000 0.167 0.000 1.039 189 I HN 0.236 nan 8.210 nan 0.000 0.409 190 R N 0.854 121.458 120.500 0.175 0.000 2.066 190 R HA -0.185 4.156 4.340 0.000 0.000 0.232 190 R C 1.852 178.171 176.300 0.031 0.000 1.131 190 R CA 1.993 58.163 56.100 0.118 0.000 0.955 190 R CB -0.172 30.055 30.300 -0.120 0.000 0.851 190 R HN 0.291 nan 8.270 nan 0.000 0.432 191 D N 0.279 120.680 120.400 0.002 0.000 2.178 191 D HA -0.147 4.494 4.640 0.000 0.000 0.202 191 D C 1.754 178.062 176.300 0.014 0.000 0.974 191 D CA 1.289 55.285 54.000 -0.005 0.000 0.841 191 D CB -0.053 40.738 40.800 -0.015 0.000 0.953 191 D HN 0.332 nan 8.370 nan 0.000 0.478 192 M N -0.823 118.795 119.600 0.030 0.000 2.619 192 M HA 0.110 4.590 4.480 0.000 0.000 0.251 192 M C 1.064 177.388 176.300 0.039 0.000 1.106 192 M CA 0.638 55.960 55.300 0.036 0.000 1.086 192 M CB 0.402 33.030 32.600 0.046 0.000 1.465 192 M HN 0.077 nan 8.290 nan 0.000 0.506 193 G N 1.240 110.066 108.800 0.043 0.000 2.176 193 G HA2 -0.205 3.755 3.960 0.000 0.000 0.252 193 G HA3 -0.205 3.755 3.960 0.000 0.000 0.252 193 G C 0.386 175.314 174.900 0.047 0.000 1.024 193 G CA 0.334 45.459 45.100 0.042 0.000 0.755 193 G HN 0.567 nan 8.290 nan 0.000 0.507 194 V N -1.812 118.134 119.914 0.054 0.000 3.214 194 V HA 0.443 4.564 4.120 0.000 0.000 0.330 194 V C 1.806 177.937 176.094 0.062 0.000 1.403 194 V CA 0.931 63.264 62.300 0.055 0.000 1.143 194 V CB 0.714 32.571 31.823 0.057 0.000 1.098 194 V HN 0.446 nan 8.190 nan 0.000 0.463 195 E N 1.802 122.017 120.200 0.024 0.000 2.333 195 E HA -0.232 4.118 4.350 0.000 0.000 0.198 195 E C 1.469 178.184 176.600 0.192 0.000 1.007 195 E CA 1.300 57.684 56.400 -0.026 0.000 0.845 195 E CB -0.215 29.169 29.700 -0.526 0.000 0.766 195 E HN 0.697 nan 8.360 nan 0.000 0.507 196 K N 0.416 120.887 120.400 0.117 0.000 2.296 196 K HA -0.003 4.317 4.320 0.000 0.000 0.200 196 K C 1.749 178.494 176.600 0.242 0.000 1.048 196 K CA 1.547 57.918 56.287 0.140 0.000 0.966 196 K CB 0.168 32.714 32.500 0.077 0.000 0.754 196 K HN 0.344 nan 8.250 nan 0.000 0.466 197 T N -3.012 111.621 114.554 0.133 0.000 3.003 197 T HA 0.201 4.551 4.350 0.000 0.000 0.261 197 T C 0.274 174.946 174.700 -0.047 0.000 1.003 197 T CA -0.428 61.695 62.100 0.037 0.000 0.917 197 T CB 0.460 69.342 68.868 0.023 0.000 1.084 197 T HN -0.223 nan 8.240 nan 0.000 0.522 198 V N 1.521 121.435 119.914 -0.000 0.000 2.483 198 V HA 0.782 4.902 4.120 0.000 0.000 0.297 198 V C 0.648 176.705 176.094 -0.062 0.000 1.027 198 V CA -0.903 61.353 62.300 -0.073 0.000 0.855 198 V CB 1.332 33.172 31.823 0.027 0.000 0.995 198 V HN 0.506 nan 8.190 nan 0.000 0.424 199 G N 2.440 110.948 108.800 -0.487 0.000 2.522 199 G HA2 0.682 4.643 3.960 0.000 0.000 0.304 199 G HA3 0.682 4.643 3.960 0.000 0.000 0.304 199 G C -1.501 173.450 174.900 0.085 0.000 1.210 199 G CA -0.378 44.429 45.100 -0.488 0.000 0.960 199 G HN 0.505 nan 8.290 nan 0.000 0.497 200 F N -0.504 119.507 119.950 0.102 0.000 2.551 200 F HA 0.731 5.258 4.527 0.001 0.000 0.316 200 F C -1.135 174.518 175.800 -0.245 0.000 1.089 200 F CA -1.341 56.689 58.000 0.049 0.000 0.915 200 F CB 2.149 41.231 39.000 0.138 0.000 1.186 200 F HN 0.341 nan 8.300 nan 0.000 0.456 201 L N 7.974 128.348 121.223 -1.415 0.000 2.446 201 L HA 0.546 4.886 4.340 0.000 0.000 0.268 201 L C -2.616 173.396 176.870 -1.430 0.000 0.975 201 L CA -2.004 52.080 54.840 -1.260 0.000 0.848 201 L CB 2.322 43.971 42.059 -0.685 0.000 1.225 201 L HN 0.407 nan 8.230 nan 0.000 0.410 202 P HA 0.390 nan 4.420 nan 0.000 0.280 202 P C -1.396 175.637 177.300 -0.445 0.000 1.244 202 P CA -0.231 62.466 63.100 -0.672 0.000 0.784 202 P CB 1.746 32.974 31.700 -0.787 0.000 0.913 203 A N 2.112 124.764 122.820 -0.281 0.000 2.520 203 A HA 0.791 5.111 4.320 0.000 0.000 0.298 203 A C -0.156 177.380 177.584 -0.080 0.000 1.051 203 A CA -0.302 51.639 52.037 -0.161 0.000 0.690 203 A CB 1.187 20.088 19.000 -0.165 0.000 1.281 203 A HN 0.853 nan 8.150 nan 0.000 0.402 204 G N 0.059 108.837 108.800 -0.036 0.000 3.409 204 G HA2 0.496 4.457 3.960 0.000 0.000 0.686 204 G HA3 0.496 4.457 3.960 0.000 0.000 0.686 204 G C 1.308 176.220 174.900 0.021 0.000 1.017 204 G CA 0.889 45.987 45.100 -0.003 0.000 0.854 204 G HN 2.919 nan 8.290 nan 0.000 0.508 205 G N -0.682 108.136 108.800 0.030 0.000 2.162 205 G HA2 0.002 3.962 3.960 0.000 0.000 0.260 205 G HA3 0.002 3.962 3.960 0.000 0.000 0.260 205 G C 0.592 175.536 174.900 0.074 0.000 0.976 205 G CA 0.688 45.818 45.100 0.050 0.000 0.655 205 G HN 2.010 nan 8.290 nan 0.000 0.533 206 V N 0.633 120.590 119.914 0.071 0.000 2.372 206 V HA 0.453 4.573 4.120 0.000 0.000 0.261 206 V C 1.326 177.452 176.094 0.053 0.000 1.055 206 V CA 0.414 62.779 62.300 0.107 0.000 0.930 206 V CB 0.941 32.839 31.823 0.125 0.000 1.031 206 V HN 0.437 nan 8.190 nan 0.000 0.479 207 R N 1.911 122.441 120.500 0.050 0.000 2.435 207 R HA 0.164 4.504 4.340 0.000 0.000 0.221 207 R C 0.695 176.996 176.300 0.002 0.000 0.885 207 R CA 0.398 56.509 56.100 0.019 0.000 1.018 207 R CB 1.031 31.346 30.300 0.025 0.000 1.259 207 R HN 0.757 nan 8.270 nan 0.000 0.597 208 T N -3.417 111.144 114.554 0.010 0.000 2.924 208 T HA 0.574 4.924 4.350 0.000 0.000 0.291 208 T C 1.068 175.753 174.700 -0.025 0.000 1.045 208 T CA -0.383 61.715 62.100 -0.005 0.000 1.015 208 T CB 2.231 71.103 68.868 0.008 0.000 1.103 208 T HN -0.014 nan 8.240 nan 0.000 0.496 209 A N 0.849 123.648 122.820 -0.034 0.000 1.908 209 A HA -0.082 4.239 4.320 0.000 0.000 0.218 209 A C 2.061 179.632 177.584 -0.023 0.000 1.181 209 A CA 1.975 53.984 52.037 -0.047 0.000 0.627 209 A CB -1.122 17.858 19.000 -0.034 0.000 0.818 209 A HN 0.938 nan 8.150 nan 0.000 0.445 210 E N 0.270 120.468 120.200 -0.004 0.000 2.106 210 E HA -0.134 4.217 4.350 0.000 0.000 0.192 210 E C 1.559 178.173 176.600 0.023 0.000 0.984 210 E CA 1.255 57.659 56.400 0.007 0.000 0.806 210 E CB -0.147 29.556 29.700 0.005 0.000 0.750 210 E HN 0.587 nan 8.360 nan 0.000 0.458 211 D N 0.215 120.644 120.400 0.048 0.000 2.084 211 D HA -0.163 4.477 4.640 0.000 0.000 0.194 211 D C 1.903 178.341 176.300 0.230 0.000 0.990 211 D CA 1.571 55.643 54.000 0.120 0.000 0.826 211 D CB -0.462 40.450 40.800 0.187 0.000 0.971 211 D HN 0.214 nan 8.370 nan 0.000 0.453 212 A N 0.887 123.778 122.820 0.119 0.000 1.908 212 A HA -0.258 4.062 4.320 0.000 0.000 0.218 212 A C 2.155 179.881 177.584 0.236 0.000 1.181 212 A CA 1.959 54.026 52.037 0.051 0.000 0.627 212 A CB -0.806 17.890 19.000 -0.507 0.000 0.818 212 A HN 0.277 nan 8.150 nan 0.000 0.445 213 Q N -0.162 119.701 119.800 0.104 0.000 2.096 213 Q HA -0.243 4.097 4.340 0.000 0.000 0.204 213 Q C 1.947 178.014 176.000 0.112 0.000 0.982 213 Q CA 2.047 57.909 55.803 0.098 0.000 0.850 213 Q CB -0.138 28.624 28.738 0.040 0.000 0.901 213 Q HN 0.711 nan 8.270 nan 0.000 0.422 214 K N -0.672 119.763 120.400 0.059 0.000 2.057 214 K HA -0.169 4.151 4.320 0.000 0.000 0.207 214 K C 1.963 178.564 176.600 0.000 0.000 1.049 214 K CA 1.592 57.853 56.287 -0.043 0.000 0.931 214 K CB -0.188 32.190 32.500 -0.203 0.000 0.714 214 K HN 0.274 nan 8.250 nan 0.000 0.440 215 Y N 1.118 121.589 120.300 0.285 0.000 2.200 215 Y HA -0.131 4.419 4.550 0.001 0.000 0.290 215 Y C 2.081 178.171 175.900 0.318 0.000 1.137 215 Y CA 0.945 59.271 58.100 0.377 0.000 1.163 215 Y CB -0.355 38.457 38.460 0.587 0.000 0.988 215 Y HN -0.045 nan 8.280 nan 0.000 0.518 216 L N -0.940 120.529 121.223 0.410 0.000 2.141 216 L HA -0.213 4.127 4.340 0.000 0.000 0.209 216 L C 2.609 179.544 176.870 0.109 0.000 1.094 216 L CA 0.970 55.894 54.840 0.140 0.000 0.763 216 L CB -0.712 41.429 42.059 0.137 0.000 0.908 216 L HN 0.237 nan 8.230 nan 0.000 0.437 217 A N 0.314 123.200 122.820 0.111 0.000 1.933 217 A HA -0.175 4.145 4.320 0.000 0.000 0.218 217 A C 2.172 179.786 177.584 0.050 0.000 1.175 217 A CA 1.423 53.497 52.037 0.061 0.000 0.628 217 A CB -0.578 18.443 19.000 0.035 0.000 0.814 217 A HN 0.375 nan 8.150 nan 0.000 0.444 218 I N -0.311 120.304 120.570 0.074 0.000 2.252 218 I HA -0.254 3.917 4.170 0.000 0.000 0.245 218 I C 2.975 179.119 176.117 0.046 0.000 1.102 218 I CA 0.999 62.323 61.300 0.039 0.000 1.385 218 I CB -0.413 37.623 38.000 0.060 0.000 1.064 218 I HN 0.341 nan 8.210 nan 0.000 0.414 219 A N 0.734 123.657 122.820 0.172 0.000 1.883 219 A HA -0.251 4.069 4.320 0.000 0.000 0.217 219 A C 1.944 179.639 177.584 0.185 0.000 1.186 219 A CA 2.221 54.430 52.037 0.285 0.000 0.624 219 A CB -0.636 18.615 19.000 0.418 0.000 0.822 219 A HN 0.350 nan 8.150 nan 0.000 0.444 220 D N -0.813 119.660 120.400 0.120 0.000 2.144 220 D HA -0.133 4.507 4.640 0.000 0.000 0.200 220 D C 1.893 178.203 176.300 0.016 0.000 0.978 220 D CA 1.349 55.403 54.000 0.091 0.000 0.833 220 D CB -0.313 40.527 40.800 0.067 0.000 0.961 220 D HN 0.750 nan 8.370 nan 0.000 0.470 221 E N 0.284 120.464 120.200 -0.034 0.000 2.072 221 E HA -0.111 4.240 4.350 0.000 0.000 0.191 221 E C 2.117 178.603 176.600 -0.189 0.000 0.985 221 E CA 0.532 56.879 56.400 -0.089 0.000 0.801 221 E CB 0.010 29.657 29.700 -0.089 0.000 0.750 221 E HN 0.229 nan 8.360 nan 0.000 0.452 222 L N -0.743 120.282 121.223 -0.329 0.000 2.179 222 L HA -0.030 4.310 4.340 0.000 0.000 0.208 222 L C 1.444 177.809 176.870 -0.842 0.000 1.096 222 L CA 0.666 55.094 54.840 -0.686 0.000 0.779 222 L CB 0.031 41.470 42.059 -1.034 0.000 0.922 222 L HN 0.152 nan 8.230 nan 0.000 0.443 223 F N -0.812 118.987 119.950 -0.252 0.000 2.767 223 F HA 0.456 4.984 4.527 0.000 0.000 0.323 223 F C 1.071 176.808 175.800 -0.104 0.000 1.091 223 F CA -0.054 57.753 58.000 -0.322 0.000 1.192 223 F CB 0.346 38.870 39.000 -0.794 0.000 1.056 223 F HN -0.006 nan 8.300 nan 0.000 0.571 224 G N 0.675 109.536 108.800 0.101 0.000 2.692 224 G HA2 0.134 4.094 3.960 0.000 0.000 0.686 224 G HA3 0.134 4.094 3.960 0.000 0.000 0.686 224 G C 0.684 175.685 174.900 0.169 0.000 1.243 224 G CA -0.528 44.637 45.100 0.109 0.000 0.782 224 G HN 0.460 nan 8.290 nan 0.000 0.625 225 A N 0.068 122.957 122.820 0.114 0.000 2.070 225 A HA 0.074 4.394 4.320 0.000 0.000 0.220 225 A C 1.862 179.518 177.584 0.120 0.000 1.159 225 A CA 2.445 54.546 52.037 0.107 0.000 0.656 225 A CB -0.179 18.861 19.000 0.068 0.000 0.800 225 A HN 0.682 nan 8.150 nan 0.000 0.453 226 D N -2.353 118.124 120.400 0.128 0.000 2.349 226 D HA -0.032 4.608 4.640 0.000 0.000 0.215 226 D C 1.259 177.635 176.300 0.127 0.000 1.016 226 D CA 0.172 54.233 54.000 0.102 0.000 0.870 226 D CB -0.259 40.586 40.800 0.076 0.000 0.917 226 D HN 0.757 nan 8.370 nan 0.000 0.524 227 W N 2.146 123.443 121.300 -0.005 0.000 2.381 227 W HA 0.032 4.692 4.660 0.001 0.000 0.301 227 W C 0.909 177.410 176.519 -0.031 0.000 1.205 227 W CA 1.067 58.370 57.345 -0.070 0.000 1.285 227 W CB 0.001 29.436 29.460 -0.041 0.000 1.133 227 W HN -0.130 nan 8.180 nan 0.000 0.521 228 A N 2.357 125.200 122.820 0.037 0.000 2.981 228 A HA 0.217 4.537 4.320 0.000 0.000 0.280 228 A C -0.523 177.009 177.584 -0.086 0.000 1.743 228 A CA 0.298 52.259 52.037 -0.127 0.000 1.430 228 A CB -1.578 17.367 19.000 -0.091 0.000 1.085 228 A HN 0.372 nan 8.150 nan 0.000 0.597 229 D N 0.391 120.716 120.400 -0.126 0.000 2.487 229 D HA 0.536 5.176 4.640 0.000 0.000 0.262 229 D C 1.033 177.333 176.300 0.001 0.000 1.130 229 D CA -0.151 53.831 54.000 -0.030 0.000 1.038 229 D CB 0.856 41.644 40.800 -0.019 0.000 1.142 229 D HN 0.092 nan 8.370 nan 0.000 0.575 230 A N -0.468 122.364 122.820 0.020 0.000 2.070 230 A HA -0.146 4.174 4.320 0.000 0.000 0.220 230 A C 2.040 179.655 177.584 0.053 0.000 1.159 230 A CA 1.530 53.593 52.037 0.045 0.000 0.656 230 A CB -0.706 18.310 19.000 0.027 0.000 0.800 230 A HN 0.425 nan 8.150 nan 0.000 0.453 231 R N -0.708 119.742 120.500 -0.083 0.000 2.193 231 R HA -0.026 4.314 4.340 0.000 0.000 0.213 231 R C 0.857 176.672 176.300 -0.807 0.000 1.055 231 R CA 1.629 57.536 56.100 -0.321 0.000 0.995 231 R CB -0.587 29.445 30.300 -0.447 0.000 0.893 231 R HN 0.674 nan 8.270 nan 0.000 0.459 232 H N -3.087 115.742 119.070 -0.402 0.000 2.986 232 H HA 0.290 4.847 4.556 0.000 0.000 0.267 232 H C -1.108 173.967 175.328 -0.421 0.000 1.072 232 H CA 0.076 55.679 56.048 -0.741 0.000 1.202 232 H CB 0.665 29.588 29.762 -1.397 0.000 1.535 232 H HN 0.015 nan 8.280 nan 0.000 0.522 233 Y N 0.725 120.983 120.300 -0.070 0.000 2.436 233 Y HA 0.457 5.008 4.550 0.000 0.000 0.327 233 Y C -1.497 174.406 175.900 0.004 0.000 1.138 233 Y CA -1.126 56.982 58.100 0.013 0.000 1.042 233 Y CB 1.218 39.640 38.460 -0.064 0.000 1.302 233 Y HN -0.130 nan 8.280 nan 0.000 0.439 234 R N 4.061 124.392 120.500 -0.281 0.000 2.774 234 R HA 0.445 4.785 4.340 0.000 0.000 0.272 234 R C -2.002 174.023 176.300 -0.458 0.000 1.000 234 R CA -1.069 54.899 56.100 -0.220 0.000 0.906 234 R CB 1.703 31.820 30.300 -0.304 0.000 1.227 234 R HN 0.589 nan 8.270 nan 0.000 0.468 235 F N 0.153 120.070 119.950 -0.055 0.000 2.391 235 F HA 0.387 4.914 4.527 0.000 0.000 0.359 235 F C 1.244 176.951 175.800 -0.155 0.000 1.122 235 F CA -0.304 57.641 58.000 -0.092 0.000 1.120 235 F CB 1.769 40.774 39.000 0.008 0.000 1.142 235 F HN 0.575 nan 8.300 nan 0.000 0.483 236 G N 2.630 111.384 108.800 -0.076 0.000 2.356 236 G HA2 0.593 4.554 3.960 0.000 0.000 0.300 236 G HA3 0.593 4.554 3.960 0.000 0.000 0.300 236 G C -1.006 173.874 174.900 -0.033 0.000 1.107 236 G CA -0.312 44.728 45.100 -0.101 0.000 0.960 236 G HN 0.885 nan 8.290 nan 0.000 0.418 237 A N 2.195 125.000 122.820 -0.025 0.000 2.540 237 A HA 0.661 4.981 4.320 0.000 0.000 0.297 237 A C 0.514 178.076 177.584 -0.035 0.000 1.056 237 A CA -0.387 51.642 52.037 -0.014 0.000 0.700 237 A CB 1.177 20.184 19.000 0.012 0.000 1.280 237 A HN 0.575 nan 8.150 nan 0.000 0.398 238 S N 0.370 116.050 115.700 -0.034 0.000 2.486 238 S HA 0.120 4.590 4.470 0.000 0.000 0.220 238 S C 1.123 175.704 174.600 -0.031 0.000 1.011 238 S CA 1.148 59.323 58.200 -0.041 0.000 0.921 238 S CB 0.331 63.508 63.200 -0.038 0.000 0.785 238 S HN 0.952 nan 8.310 nan 0.000 0.517 239 S N 0.427 116.115 115.700 -0.021 0.000 2.901 239 S HA 0.365 4.836 4.470 0.000 0.000 0.248 239 S C 0.324 174.913 174.600 -0.017 0.000 1.021 239 S CA -0.377 57.813 58.200 -0.016 0.000 1.090 239 S CB -0.028 63.168 63.200 -0.007 0.000 1.039 239 S HN 0.274 nan 8.310 nan 0.000 0.514 240 L N 0.797 122.003 121.223 -0.028 0.000 2.500 240 L HA 0.536 4.877 4.340 0.000 0.000 0.219 240 L C 1.530 178.370 176.870 -0.051 0.000 1.057 240 L CA 0.881 55.693 54.840 -0.046 0.000 0.854 240 L CB -0.358 41.657 42.059 -0.073 0.000 1.078 240 L HN 0.427 nan 8.230 nan 0.000 0.480 241 L N 0.713 121.911 121.223 -0.042 0.000 2.042 241 L HA -0.065 4.276 4.340 0.000 0.000 0.210 241 L C 2.507 179.362 176.870 -0.025 0.000 1.076 241 L CA 2.219 57.037 54.840 -0.037 0.000 0.749 241 L CB -1.059 40.981 42.059 -0.030 0.000 0.893 241 L HN 0.293 nan 8.230 nan 0.000 0.432 242 A N -1.718 121.091 122.820 -0.018 0.000 1.908 242 A HA -0.208 4.112 4.320 0.000 0.000 0.218 242 A C 2.421 180.001 177.584 -0.006 0.000 1.181 242 A CA 2.071 54.104 52.037 -0.007 0.000 0.627 242 A CB -0.941 18.056 19.000 -0.005 0.000 0.818 242 A HN 0.520 nan 8.150 nan 0.000 0.445 243 S N -0.245 115.446 115.700 -0.016 0.000 2.368 243 S HA -0.062 4.408 4.470 0.000 0.000 0.224 243 S C 1.830 176.418 174.600 -0.020 0.000 1.029 243 S CA 1.361 59.551 58.200 -0.017 0.000 0.988 243 S CB -0.434 62.753 63.200 -0.022 0.000 0.838 243 S HN 0.519 nan 8.310 nan 0.000 0.462 244 L N 0.966 122.169 121.223 -0.033 0.000 2.017 244 L HA -0.101 4.239 4.340 0.000 0.000 0.208 244 L C 2.265 179.136 176.870 0.002 0.000 1.073 244 L CA 1.132 55.952 54.840 -0.033 0.000 0.745 244 L CB -0.649 41.376 42.059 -0.057 0.000 0.894 244 L HN 0.284 nan 8.230 nan 0.000 0.432 245 L N -0.062 121.170 121.223 0.015 0.000 2.083 245 L HA -0.230 4.110 4.340 0.000 0.000 0.209 245 L C 2.735 179.652 176.870 0.079 0.000 1.083 245 L CA 1.295 56.173 54.840 0.063 0.000 0.752 245 L CB -0.460 41.632 42.059 0.055 0.000 0.899 245 L HN 0.277 nan 8.230 nan 0.000 0.433 246 K N 0.505 120.926 120.400 0.035 0.000 2.057 246 K HA -0.188 4.132 4.320 0.000 0.000 0.207 246 K C 2.112 178.715 176.600 0.004 0.000 1.049 246 K CA 1.341 57.637 56.287 0.015 0.000 0.931 246 K CB -0.099 32.403 32.500 0.004 0.000 0.714 246 K HN 0.259 nan 8.250 nan 0.000 0.440 247 A N 0.918 123.741 122.820 0.005 0.000 2.019 247 A HA -0.087 4.233 4.320 0.000 0.000 0.219 247 A C 1.889 179.475 177.584 0.004 0.000 1.164 247 A CA 1.158 53.194 52.037 -0.002 0.000 0.644 247 A CB -0.374 18.621 19.000 -0.008 0.000 0.805 247 A HN 0.350 nan 8.150 nan 0.000 0.449 248 L N -1.579 119.665 121.223 0.035 0.000 2.592 248 L HA 0.238 4.578 4.340 0.000 0.000 0.227 248 L C 1.530 178.406 176.870 0.011 0.000 1.127 248 L CA 0.532 55.414 54.840 0.070 0.000 0.884 248 L CB 0.024 42.177 42.059 0.157 0.000 1.065 248 L HN 0.555 nan 8.230 nan 0.000 0.457 249 G N -0.634 108.118 108.800 -0.079 0.000 2.130 249 G HA2 -0.193 3.768 3.960 0.000 0.000 0.216 249 G HA3 -0.193 3.768 3.960 0.000 0.000 0.216 249 G C 0.127 174.699 174.900 -0.547 0.000 0.999 249 G CA -0.360 44.585 45.100 -0.258 0.000 0.686 249 G HN 0.405 nan 8.290 nan 0.000 0.515 250 H N 0.000 119.062 119.070 -0.013 0.000 2.539 250 H HA 0.000 4.556 4.556 0.000 0.000 0.296 250 H CA 0.000 56.041 56.048 -0.012 0.000 1.023 250 H CB 0.000 29.755 29.762 -0.012 0.000 1.292 250 H HN 0.000 nan 8.280 nan 0.000 0.496