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 1yde_1_N DATA FIRST_RESID 10 DATA SEQUENCE KVVVVTGGGR GIGAGIVRAF VNSGARVVIC DKDESGGRAL EQELPGAVFI DATA SEQUENCE LCDVTQEDDV KTLVSETIRR FGRLDCVVNN AGHHPPPQRP EETSAQGFRQ DATA SEQUENCE LLELNLLGTY TLTKLALPYL RKSQGNVINI SSLVGAIGQA QAVPYVATKG DATA SEQUENCE AVTAMTKALA LDESPYGVRV NCISPGNIWT PLWEXXXXXX XXPRASIREG DATA SEQUENCE MLAQPLGRMG QPAEVGAAAV FLASEANFCT GIELLVTGGA ELGYGCKA 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 10 K HA 0.000 nan 4.320 nan 0.000 0.191 10 K C 0.000 176.554 176.600 -0.077 0.000 0.988 10 K CA 0.000 56.273 56.287 -0.023 0.000 0.838 10 K CB 0.000 32.507 32.500 0.011 0.000 1.064 11 V N 1.701 121.562 119.914 -0.088 0.000 2.409 11 V HA 0.488 4.608 4.120 -0.000 0.000 0.291 11 V C -0.486 175.518 176.094 -0.150 0.000 1.020 11 V CA -0.869 61.346 62.300 -0.142 0.000 0.848 11 V CB 1.766 33.533 31.823 -0.094 0.000 0.990 11 V HN 0.473 nan 8.190 nan 0.000 0.430 12 V N 5.472 125.261 119.914 -0.208 0.000 2.487 12 V HA 0.497 4.617 4.120 -0.000 0.000 0.298 12 V C -0.253 175.711 176.094 -0.218 0.000 1.028 12 V CA -0.722 61.401 62.300 -0.294 0.000 0.860 12 V CB 2.064 33.551 31.823 -0.560 0.000 0.991 12 V HN 0.570 nan 8.190 nan 0.000 0.427 13 V N 5.388 125.196 119.914 -0.177 0.000 2.370 13 V HA 0.435 4.555 4.120 -0.000 0.000 0.279 13 V C -0.149 175.879 176.094 -0.111 0.000 1.029 13 V CA -0.482 61.753 62.300 -0.107 0.000 0.870 13 V CB 1.748 33.531 31.823 -0.067 0.000 0.984 13 V HN 0.632 nan 8.190 nan 0.000 0.451 14 V N 4.693 124.568 119.914 -0.064 0.000 2.350 14 V HA 0.376 4.496 4.120 -0.000 0.000 0.285 14 V C 0.564 176.673 176.094 0.025 0.000 1.014 14 V CA -0.495 61.793 62.300 -0.020 0.000 0.831 14 V CB 1.792 33.623 31.823 0.014 0.000 1.000 14 V HN 1.013 nan 8.190 nan 0.000 0.433 15 T N 1.169 115.740 114.554 0.028 0.000 2.882 15 T HA 0.505 4.855 4.350 -0.000 0.000 0.287 15 T C 1.174 175.914 174.700 0.068 0.000 1.014 15 T CA 0.387 62.515 62.100 0.046 0.000 1.049 15 T CB 1.350 70.240 68.868 0.036 0.000 1.001 15 T HN 1.827 nan 8.240 nan 0.000 0.525 16 G N 0.862 109.710 108.800 0.080 0.000 2.321 16 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.287 16 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.287 16 G C 0.833 175.786 174.900 0.089 0.000 1.018 16 G CA 0.245 45.397 45.100 0.088 0.000 0.855 16 G HN 1.475 nan 8.290 nan 0.000 0.507 17 G N -0.684 108.176 108.800 0.101 0.000 2.985 17 G HA2 0.368 4.328 3.960 -0.000 0.000 0.209 17 G HA3 0.368 4.328 3.960 -0.000 0.000 0.209 17 G C 1.419 176.366 174.900 0.078 0.000 1.165 17 G CA 0.965 46.122 45.100 0.095 0.000 0.776 17 G HN 1.075 nan 8.290 nan 0.000 0.541 18 G N -0.513 108.328 108.800 0.068 0.000 2.511 18 G HA2 0.401 4.361 3.960 -0.000 0.000 0.217 18 G HA3 0.401 4.361 3.960 -0.000 0.000 0.217 18 G C 0.768 175.658 174.900 -0.017 0.000 1.133 18 G CA 1.088 46.187 45.100 -0.002 0.000 0.792 18 G HN 0.812 nan 8.290 nan 0.000 0.539 19 R N -1.926 118.579 120.500 0.010 0.000 2.766 19 R HA 0.738 5.078 4.340 -0.000 0.000 0.270 19 R C 1.048 177.357 176.300 0.015 0.000 1.035 19 R CA 0.424 56.525 56.100 0.000 0.000 0.911 19 R CB -0.255 30.037 30.300 -0.013 0.000 1.243 19 R HN 1.661 nan 8.270 nan 0.000 0.460 20 G N 0.250 109.050 108.800 -0.001 0.000 2.651 20 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.315 20 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.315 20 G C 1.300 176.218 174.900 0.030 0.000 1.258 20 G CA 1.167 46.268 45.100 0.002 0.000 1.002 20 G HN 1.369 nan 8.290 nan 0.000 0.551 21 I N 1.800 122.400 120.570 0.050 0.000 2.226 21 I HA -0.074 4.096 4.170 -0.000 0.000 0.245 21 I C 3.128 179.292 176.117 0.078 0.000 1.100 21 I CA 1.850 63.192 61.300 0.069 0.000 1.374 21 I CB -0.792 37.260 38.000 0.088 0.000 1.057 21 I HN 0.614 nan 8.210 nan 0.000 0.413 22 G N 0.520 109.367 108.800 0.078 0.000 2.440 22 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.218 22 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.218 22 G C 1.864 176.815 174.900 0.085 0.000 1.154 22 G CA 0.858 46.010 45.100 0.087 0.000 0.767 22 G HN 0.497 nan 8.290 nan 0.000 0.552 23 A N 0.853 123.710 122.820 0.063 0.000 1.902 23 A HA 0.159 4.479 4.320 -0.000 0.000 0.217 23 A C 2.713 180.333 177.584 0.061 0.000 1.181 23 A CA 2.074 54.143 52.037 0.053 0.000 0.623 23 A CB -1.050 17.966 19.000 0.027 0.000 0.818 23 A HN 0.538 nan 8.150 nan 0.000 0.443 24 G N 0.012 108.847 108.800 0.059 0.000 2.418 24 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.217 24 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.217 24 G C 1.519 176.464 174.900 0.075 0.000 1.158 24 G CA 1.138 46.272 45.100 0.056 0.000 0.771 24 G HN 0.484 nan 8.290 nan 0.000 0.545 25 I N 0.215 120.852 120.570 0.112 0.000 2.179 25 I HA -0.155 4.015 4.170 -0.000 0.000 0.242 25 I C 2.794 179.073 176.117 0.271 0.000 1.088 25 I CA 0.472 61.886 61.300 0.190 0.000 1.357 25 I CB -0.298 37.840 38.000 0.230 0.000 1.051 25 I HN 0.024 nan 8.210 nan 0.000 0.409 26 V N 0.931 120.961 119.914 0.194 0.000 2.287 26 V HA -0.321 3.799 4.120 -0.000 0.000 0.248 26 V C 2.584 178.771 176.094 0.155 0.000 1.053 26 V CA 2.007 64.412 62.300 0.176 0.000 1.027 26 V CB -0.762 31.125 31.823 0.107 0.000 0.646 26 V HN 0.377 nan 8.190 nan 0.000 0.447 27 R N -0.072 120.487 120.500 0.099 0.000 2.091 27 R HA -0.149 4.191 4.340 -0.000 0.000 0.238 27 R C 2.424 178.753 176.300 0.048 0.000 1.136 27 R CA 1.496 57.633 56.100 0.063 0.000 0.959 27 R CB -0.637 29.687 30.300 0.039 0.000 0.856 27 R HN 0.559 nan 8.270 nan 0.000 0.437 28 A N 0.674 123.511 122.820 0.027 0.000 1.877 28 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 28 A C 1.915 179.438 177.584 -0.102 0.000 1.186 28 A CA 1.275 53.267 52.037 -0.075 0.000 0.620 28 A CB -0.619 18.280 19.000 -0.168 0.000 0.822 28 A HN 0.209 nan 8.150 nan 0.000 0.443 29 F N -0.968 118.991 119.950 0.015 0.000 2.186 29 F HA -0.097 4.430 4.527 0.000 0.000 0.299 29 F C 2.450 178.246 175.800 -0.006 0.000 1.090 29 F CA 1.359 59.362 58.000 0.005 0.000 1.307 29 F CB -0.505 38.496 39.000 0.001 0.000 1.019 29 F HN 0.103 nan 8.300 nan 0.000 0.489 30 V N 0.450 120.463 119.914 0.164 0.000 2.407 30 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 30 V C 1.902 178.025 176.094 0.049 0.000 1.055 30 V CA 2.100 64.449 62.300 0.081 0.000 1.049 30 V CB -0.454 31.403 31.823 0.058 0.000 0.662 30 V HN 0.287 nan 8.190 nan 0.000 0.455 31 N N 0.235 118.955 118.700 0.034 0.000 2.309 31 N HA -0.089 4.651 4.740 -0.000 0.000 0.182 31 N C 1.804 177.318 175.510 0.007 0.000 1.018 31 N CA 1.545 54.601 53.050 0.011 0.000 0.876 31 N CB -0.310 38.174 38.487 -0.005 0.000 0.972 31 N HN 0.442 nan 8.380 nan 0.000 0.434 32 S N -0.979 114.728 115.700 0.012 0.000 2.555 32 S HA 0.150 4.620 4.470 -0.000 0.000 0.230 32 S C 1.451 176.074 174.600 0.037 0.000 0.978 32 S CA 0.701 58.912 58.200 0.017 0.000 0.934 32 S CB -0.074 63.139 63.200 0.022 0.000 0.766 32 S HN 0.585 nan 8.310 nan 0.000 0.533 33 G N 0.906 109.729 108.800 0.037 0.000 2.157 33 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.239 33 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.239 33 G C 0.126 175.040 174.900 0.023 0.000 0.982 33 G CA -0.105 45.010 45.100 0.025 0.000 0.650 33 G HN 0.838 nan 8.290 nan 0.000 0.527 34 A N -0.009 122.843 122.820 0.052 0.000 2.351 34 A HA 0.748 5.068 4.320 -0.000 0.000 0.257 34 A C 0.750 178.305 177.584 -0.048 0.000 1.087 34 A CA -0.269 51.784 52.037 0.027 0.000 0.798 34 A CB 0.469 19.539 19.000 0.117 0.000 1.033 34 A HN 0.291 nan 8.150 nan 0.000 0.488 35 R N 0.805 121.216 120.500 -0.148 0.000 2.267 35 R HA 0.408 4.748 4.340 -0.000 0.000 0.319 35 R C -1.087 175.058 176.300 -0.258 0.000 1.067 35 R CA -0.177 55.746 56.100 -0.295 0.000 0.936 35 R CB 0.411 30.360 30.300 -0.585 0.000 1.006 35 R HN 0.428 nan 8.270 nan 0.000 0.452 36 V N 4.653 124.456 119.914 -0.185 0.000 2.409 36 V HA 0.295 4.415 4.120 -0.000 0.000 0.291 36 V C 0.009 176.068 176.094 -0.059 0.000 1.020 36 V CA -0.950 61.284 62.300 -0.109 0.000 0.848 36 V CB 2.092 33.903 31.823 -0.021 0.000 0.990 36 V HN 0.352 nan 8.190 nan 0.000 0.430 37 V N 6.521 126.412 119.914 -0.038 0.000 2.368 37 V HA 0.370 4.490 4.120 -0.000 0.000 0.266 37 V C 0.175 176.297 176.094 0.047 0.000 1.045 37 V CA -0.217 62.108 62.300 0.041 0.000 0.899 37 V CB 1.030 32.886 31.823 0.056 0.000 1.006 37 V HN 0.674 nan 8.190 nan 0.000 0.470 38 I N 4.997 125.637 120.570 0.116 0.000 2.379 38 I HA 0.197 4.367 4.170 -0.000 0.000 0.290 38 I C 0.268 176.494 176.117 0.182 0.000 1.063 38 I CA 0.302 61.713 61.300 0.185 0.000 1.351 38 I CB 0.614 38.795 38.000 0.301 0.000 1.410 38 I HN 0.599 nan 8.210 nan 0.000 0.505 39 C N 7.262 126.632 119.300 0.118 0.000 2.293 39 C HA 0.533 4.993 4.460 -0.000 0.000 0.323 39 C C -0.687 174.378 174.990 0.125 0.000 1.240 39 C CA -0.120 58.925 59.018 0.044 0.000 1.497 39 C CB -0.229 27.512 27.740 0.002 0.000 2.171 39 C HN 0.817 nan 8.230 nan 0.000 0.465 40 D N 3.082 123.595 120.400 0.187 0.000 2.655 40 D HA 0.220 4.860 4.640 -0.000 0.000 0.229 40 D C 0.203 176.620 176.300 0.194 0.000 1.229 40 D CA -0.320 53.820 54.000 0.233 0.000 0.807 40 D CB 1.919 42.917 40.800 0.330 0.000 1.514 40 D HN 0.720 nan 8.370 nan 0.000 0.444 41 K N 0.837 121.313 120.400 0.128 0.000 2.296 41 K HA -0.009 4.311 4.320 -0.000 0.000 0.200 41 K C 0.255 176.934 176.600 0.132 0.000 1.048 41 K CA 0.355 56.699 56.287 0.094 0.000 0.966 41 K CB 0.229 32.759 32.500 0.050 0.000 0.754 41 K HN 0.100 nan 8.250 nan 0.000 0.466 42 D N 1.572 122.064 120.400 0.153 0.000 2.316 42 D HA 0.015 4.655 4.640 -0.000 0.000 0.245 42 D C 0.655 177.057 176.300 0.171 0.000 1.171 42 D CA -0.270 53.797 54.000 0.112 0.000 0.856 42 D CB 1.697 42.523 40.800 0.044 0.000 1.090 42 D HN 0.184 nan 8.370 nan 0.000 0.476 43 E N 2.195 122.489 120.200 0.156 0.000 2.017 43 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 43 E C 1.611 178.120 176.600 -0.151 0.000 0.997 43 E CA 1.336 57.834 56.400 0.163 0.000 0.804 43 E CB -0.086 29.700 29.700 0.143 0.000 0.757 43 E HN 0.400 nan 8.360 nan 0.000 0.448 44 S N -0.981 114.662 115.700 -0.096 0.000 2.359 44 S HA -0.132 4.338 4.470 -0.000 0.000 0.224 44 S C 1.865 176.346 174.600 -0.198 0.000 1.035 44 S CA 1.408 59.534 58.200 -0.122 0.000 1.018 44 S CB -0.808 62.354 63.200 -0.063 0.000 0.876 44 S HN 0.518 nan 8.310 nan 0.000 0.448 45 G N 0.265 108.946 108.800 -0.198 0.000 2.433 45 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.216 45 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.216 45 G C 1.443 176.157 174.900 -0.309 0.000 1.186 45 G CA 0.919 45.904 45.100 -0.190 0.000 0.779 45 G HN 0.591 nan 8.290 nan 0.000 0.543 46 G N -0.044 108.404 108.800 -0.586 0.000 2.421 46 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.217 46 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.217 46 G C 1.914 176.266 174.900 -0.914 0.000 1.143 46 G CA 0.505 45.089 45.100 -0.861 0.000 0.784 46 G HN 0.386 nan 8.290 nan 0.000 0.541 47 R N 0.296 120.235 120.500 -0.935 0.000 2.092 47 R HA 0.062 4.402 4.340 -0.000 0.000 0.231 47 R C 3.006 179.196 176.300 -0.184 0.000 1.119 47 R CA 1.030 56.896 56.100 -0.389 0.000 0.970 47 R CB -0.281 29.891 30.300 -0.214 0.000 0.864 47 R HN 0.342 nan 8.270 nan 0.000 0.440 48 A N 1.114 123.824 122.820 -0.183 0.000 1.902 48 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 48 A C 2.045 179.583 177.584 -0.077 0.000 1.181 48 A CA 1.001 52.978 52.037 -0.100 0.000 0.623 48 A CB -0.394 18.552 19.000 -0.089 0.000 0.818 48 A HN 0.199 nan 8.150 nan 0.000 0.443 49 L N 0.099 121.260 121.223 -0.103 0.000 2.056 49 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 49 L C 2.346 179.205 176.870 -0.018 0.000 1.078 49 L CA 2.496 57.304 54.840 -0.054 0.000 0.749 49 L CB -0.524 41.501 42.059 -0.057 0.000 0.901 49 L HN 0.623 nan 8.230 nan 0.000 0.433 50 E N -1.148 119.042 120.200 -0.017 0.000 2.110 50 E HA -0.293 4.057 4.350 -0.000 0.000 0.193 50 E C 2.124 178.743 176.600 0.032 0.000 0.988 50 E CA 1.304 57.729 56.400 0.042 0.000 0.804 50 E CB -0.084 29.676 29.700 0.101 0.000 0.745 50 E HN 0.665 nan 8.360 nan 0.000 0.458 51 Q N 0.277 120.082 119.800 0.009 0.000 2.079 51 Q HA -0.186 4.154 4.340 -0.000 0.000 0.200 51 Q C 2.109 178.115 176.000 0.010 0.000 0.974 51 Q CA 1.382 57.193 55.803 0.012 0.000 0.840 51 Q CB 0.037 28.776 28.738 0.001 0.000 0.898 51 Q HN 0.314 nan 8.270 nan 0.000 0.430 52 E N -0.161 120.041 120.200 0.003 0.000 2.072 52 E HA -0.111 4.239 4.350 -0.000 0.000 0.191 52 E C -0.209 176.399 176.600 0.012 0.000 0.985 52 E CA 0.557 56.960 56.400 0.005 0.000 0.801 52 E CB 0.214 29.914 29.700 -0.001 0.000 0.750 52 E HN 0.263 nan 8.360 nan 0.000 0.452 53 L N 1.412 122.646 121.223 0.018 0.000 2.301 53 L HA 0.260 4.600 4.340 -0.000 0.000 0.278 53 L C -1.985 174.902 176.870 0.028 0.000 1.022 53 L CA -1.756 53.097 54.840 0.023 0.000 0.854 53 L CB 1.444 43.520 42.059 0.027 0.000 1.226 53 L HN -0.091 nan 8.230 nan 0.000 0.429 54 P HA -0.141 nan 4.420 nan 0.000 0.218 54 P C 1.468 178.782 177.300 0.023 0.000 1.148 54 P CA 0.872 63.988 63.100 0.028 0.000 0.822 54 P CB 0.281 31.994 31.700 0.023 0.000 0.784 55 G N -1.371 107.437 108.800 0.012 0.000 2.990 55 G HA2 0.263 4.223 3.960 -0.000 0.000 0.206 55 G HA3 0.263 4.223 3.960 -0.000 0.000 0.206 55 G C 0.294 175.180 174.900 -0.024 0.000 1.169 55 G CA 0.422 45.515 45.100 -0.011 0.000 0.819 55 G HN 0.482 nan 8.290 nan 0.000 0.517 56 A N -0.878 121.950 122.820 0.012 0.000 2.498 56 A HA 0.782 5.102 4.320 -0.000 0.000 0.298 56 A C -1.429 176.206 177.584 0.085 0.000 1.075 56 A CA -0.483 51.575 52.037 0.034 0.000 0.714 56 A CB 2.330 21.360 19.000 0.049 0.000 1.299 56 A HN 0.331 nan 8.150 nan 0.000 0.407 57 V N 1.478 121.465 119.914 0.122 0.000 2.686 57 V HA 0.484 4.604 4.120 -0.000 0.000 0.306 57 V C -1.428 174.793 176.094 0.213 0.000 1.065 57 V CA -0.380 62.028 62.300 0.180 0.000 0.894 57 V CB 1.834 33.810 31.823 0.254 0.000 1.004 57 V HN 0.865 nan 8.190 nan 0.000 0.424 58 F N 6.139 126.118 119.950 0.050 0.000 2.404 58 F HA 0.698 5.225 4.527 -0.000 0.000 0.354 58 F C -0.366 175.451 175.800 0.028 0.000 1.122 58 F CA -0.947 57.073 58.000 0.033 0.000 1.080 58 F CB 0.846 39.861 39.000 0.024 0.000 1.131 58 F HN 0.329 nan 8.300 nan 0.000 0.471 59 I N 7.975 128.187 120.570 -0.596 0.000 2.411 59 I HA 0.196 4.366 4.170 -0.000 0.000 0.284 59 I C -0.866 174.737 176.117 -0.857 0.000 1.012 59 I CA -1.120 59.825 61.300 -0.592 0.000 1.119 59 I CB 1.594 39.443 38.000 -0.253 0.000 1.261 59 I HN 0.473 nan 8.210 nan 0.000 0.448 60 L N 7.426 128.115 121.223 -0.890 0.000 2.513 60 L HA 0.166 4.506 4.340 -0.000 0.000 0.272 60 L C -0.470 176.252 176.870 -0.247 0.000 1.187 60 L CA 0.857 55.380 54.840 -0.529 0.000 0.895 60 L CB 0.437 42.348 42.059 -0.246 0.000 1.147 60 L HN 0.795 nan 8.230 nan 0.000 0.483 61 C N 5.097 124.314 119.300 -0.138 0.000 2.989 61 C HA 0.352 4.812 4.460 -0.000 0.000 0.397 61 C C -1.261 173.717 174.990 -0.020 0.000 1.022 61 C CA -0.951 58.021 59.018 -0.076 0.000 1.232 61 C CB 1.169 28.856 27.740 -0.088 0.000 1.638 61 C HN 0.854 nan 8.230 nan 0.000 0.534 62 D N 3.108 123.502 120.400 -0.011 0.000 2.373 62 D HA 0.267 4.907 4.640 -0.000 0.000 0.227 62 D C 1.310 177.616 176.300 0.009 0.000 1.091 62 D CA -0.066 53.938 54.000 0.007 0.000 0.840 62 D CB 1.921 42.725 40.800 0.007 0.000 1.060 62 D HN 0.641 nan 8.370 nan 0.000 0.502 63 V N 1.923 121.849 119.914 0.019 0.000 2.867 63 V HA -0.145 3.975 4.120 -0.000 0.000 0.260 63 V C 1.753 177.867 176.094 0.034 0.000 1.099 63 V CA 1.962 64.276 62.300 0.025 0.000 1.122 63 V CB -1.338 30.505 31.823 0.034 0.000 0.708 63 V HN 0.608 nan 8.190 nan 0.000 0.490 64 T N -3.068 111.506 114.554 0.033 0.000 3.088 64 T HA 0.076 4.426 4.350 -0.000 0.000 0.259 64 T C 0.857 175.574 174.700 0.028 0.000 1.122 64 T CA 0.213 62.334 62.100 0.036 0.000 1.095 64 T CB -0.234 68.654 68.868 0.033 0.000 0.930 64 T HN 0.535 nan 8.240 nan 0.000 0.508 65 Q N 1.455 121.267 119.800 0.019 0.000 2.368 65 Q HA 0.335 4.675 4.340 -0.000 0.000 0.256 65 Q C 0.753 176.760 176.000 0.011 0.000 0.980 65 Q CA -0.188 55.622 55.803 0.013 0.000 0.887 65 Q CB 1.952 30.693 28.738 0.004 0.000 1.221 65 Q HN 0.545 nan 8.270 nan 0.000 0.458 66 E N 2.444 122.654 120.200 0.016 0.000 2.118 66 E HA -0.243 4.107 4.350 -0.000 0.000 0.195 66 E C 0.426 177.027 176.600 0.002 0.000 0.992 66 E CA 1.859 58.268 56.400 0.015 0.000 0.804 66 E CB 0.508 30.221 29.700 0.022 0.000 0.741 66 E HN 0.651 nan 8.360 nan 0.000 0.458 67 D N 0.203 120.602 120.400 -0.001 0.000 2.144 67 D HA -0.191 4.449 4.640 -0.000 0.000 0.200 67 D C 1.347 177.637 176.300 -0.017 0.000 0.978 67 D CA 1.246 55.241 54.000 -0.009 0.000 0.833 67 D CB -0.506 40.288 40.800 -0.009 0.000 0.961 67 D HN 0.131 nan 8.370 nan 0.000 0.470 68 D N 0.171 120.560 120.400 -0.018 0.000 2.104 68 D HA -0.124 4.516 4.640 -0.000 0.000 0.194 68 D C 2.214 178.494 176.300 -0.033 0.000 0.994 68 D CA 1.049 55.032 54.000 -0.029 0.000 0.830 68 D CB -0.283 40.502 40.800 -0.025 0.000 0.959 68 D HN 0.162 nan 8.370 nan 0.000 0.452 69 V N 0.439 120.340 119.914 -0.021 0.000 2.358 69 V HA -0.198 3.922 4.120 -0.000 0.000 0.246 69 V C 2.339 178.418 176.094 -0.025 0.000 1.047 69 V CA 1.364 63.651 62.300 -0.022 0.000 1.035 69 V CB -0.377 31.439 31.823 -0.011 0.000 0.658 69 V HN 0.162 nan 8.190 nan 0.000 0.452 70 K N -0.190 120.199 120.400 -0.019 0.000 2.032 70 K HA -0.201 4.119 4.320 -0.000 0.000 0.209 70 K C 2.265 178.848 176.600 -0.028 0.000 1.048 70 K CA 2.048 58.326 56.287 -0.016 0.000 0.927 70 K CB -0.298 32.196 32.500 -0.010 0.000 0.712 70 K HN 0.473 nan 8.250 nan 0.000 0.441 71 T N 1.780 116.313 114.554 -0.037 0.000 2.708 71 T HA -0.151 4.199 4.350 -0.000 0.000 0.266 71 T C 1.684 176.343 174.700 -0.068 0.000 1.037 71 T CA 1.220 63.290 62.100 -0.051 0.000 1.146 71 T CB -0.209 68.628 68.868 -0.053 0.000 0.865 71 T HN 0.160 nan 8.240 nan 0.000 0.435 72 L N 1.365 122.549 121.223 -0.066 0.000 1.990 72 L HA -0.110 4.230 4.340 -0.000 0.000 0.213 72 L C 2.418 179.241 176.870 -0.079 0.000 1.072 72 L CA 1.716 56.511 54.840 -0.075 0.000 0.755 72 L CB -0.774 41.246 42.059 -0.064 0.000 0.889 72 L HN 0.080 nan 8.230 nan 0.000 0.432 73 V N -0.190 119.681 119.914 -0.072 0.000 2.295 73 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 73 V C 2.735 178.731 176.094 -0.163 0.000 1.049 73 V CA 1.830 64.069 62.300 -0.101 0.000 1.024 73 V CB -0.999 30.797 31.823 -0.044 0.000 0.648 73 V HN 0.765 nan 8.190 nan 0.000 0.447 74 S N 0.057 115.688 115.700 -0.114 0.000 2.382 74 S HA -0.255 4.215 4.470 -0.000 0.000 0.228 74 S C 1.874 176.389 174.600 -0.143 0.000 1.027 74 S CA 1.646 59.773 58.200 -0.121 0.000 0.991 74 S CB -0.402 62.761 63.200 -0.062 0.000 0.823 74 S HN 0.576 nan 8.310 nan 0.000 0.469 75 E N 1.634 121.757 120.200 -0.129 0.000 2.072 75 E HA -0.048 4.302 4.350 -0.000 0.000 0.191 75 E C 2.065 178.557 176.600 -0.179 0.000 0.985 75 E CA 1.809 58.122 56.400 -0.145 0.000 0.801 75 E CB -0.895 28.730 29.700 -0.124 0.000 0.750 75 E HN 0.622 nan 8.360 nan 0.000 0.452 76 T N 1.190 115.663 114.554 -0.136 0.000 2.708 76 T HA -0.117 4.233 4.350 -0.000 0.000 0.266 76 T C 1.709 176.339 174.700 -0.117 0.000 1.037 76 T CA 1.298 63.358 62.100 -0.065 0.000 1.146 76 T CB -0.141 68.711 68.868 -0.026 0.000 0.865 76 T HN 0.107 nan 8.240 nan 0.000 0.435 77 I N 1.351 121.781 120.570 -0.233 0.000 2.315 77 I HA -0.069 4.101 4.170 -0.000 0.000 0.248 77 I C 2.581 178.588 176.117 -0.183 0.000 1.117 77 I CA 1.215 62.351 61.300 -0.273 0.000 1.404 77 I CB -1.074 36.601 38.000 -0.542 0.000 1.071 77 I HN 0.242 nan 8.210 nan 0.000 0.419 78 R N 1.286 121.673 120.500 -0.189 0.000 2.073 78 R HA -0.187 4.153 4.340 -0.000 0.000 0.234 78 R C 2.641 178.804 176.300 -0.229 0.000 1.134 78 R CA 2.229 58.228 56.100 -0.167 0.000 0.952 78 R CB -0.148 30.061 30.300 -0.150 0.000 0.850 78 R HN 0.298 nan 8.270 nan 0.000 0.433 79 R N -0.197 120.074 120.500 -0.382 0.000 2.090 79 R HA -0.038 4.302 4.340 -0.000 0.000 0.228 79 R C 1.695 177.562 176.300 -0.722 0.000 1.110 79 R CA 1.718 57.406 56.100 -0.686 0.000 0.973 79 R CB -0.838 28.784 30.300 -1.131 0.000 0.869 79 R HN 0.384 nan 8.270 nan 0.000 0.440 80 F N -1.882 118.031 119.950 -0.061 0.000 2.746 80 F HA 0.447 4.974 4.527 0.000 0.000 0.320 80 F C 1.869 177.639 175.800 -0.050 0.000 1.097 80 F CA -0.411 57.559 58.000 -0.050 0.000 1.195 80 F CB 0.747 39.716 39.000 -0.051 0.000 1.056 80 F HN 0.375 nan 8.300 nan 0.000 0.562 81 G N 1.564 110.391 108.800 0.046 0.000 2.184 81 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.264 81 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.264 81 G C 0.395 175.312 174.900 0.029 0.000 0.975 81 G CA 0.476 45.589 45.100 0.022 0.000 0.642 81 G HN 0.581 nan 8.290 nan 0.000 0.536 82 R N -2.054 118.464 120.500 0.030 0.000 2.712 82 R HA 0.782 5.122 4.340 -0.000 0.000 0.272 82 R C -2.070 174.232 176.300 0.004 0.000 1.032 82 R CA -1.176 54.943 56.100 0.031 0.000 0.874 82 R CB 1.087 31.417 30.300 0.050 0.000 1.256 82 R HN 0.809 nan 8.270 nan 0.000 0.468 83 L N 1.087 122.320 121.223 0.016 0.000 2.476 83 L HA 0.463 4.803 4.340 -0.000 0.000 0.269 83 L C -1.307 175.571 176.870 0.013 0.000 0.965 83 L CA 0.084 54.922 54.840 -0.003 0.000 0.845 83 L CB 2.295 44.342 42.059 -0.020 0.000 1.259 83 L HN 0.867 nan 8.230 nan 0.000 0.403 84 D N 2.084 122.472 120.400 -0.020 0.000 2.431 84 D HA 0.242 4.882 4.640 -0.000 0.000 0.227 84 D C -0.320 175.959 176.300 -0.034 0.000 1.030 84 D CA 0.630 54.621 54.000 -0.015 0.000 0.897 84 D CB 0.659 41.449 40.800 -0.017 0.000 1.058 84 D HN 0.454 nan 8.370 nan 0.000 0.500 85 C N 0.712 119.964 119.300 -0.081 0.000 2.701 85 C HA 0.632 5.092 4.460 -0.000 0.000 0.336 85 C C -1.539 173.367 174.990 -0.140 0.000 1.123 85 C CA -0.547 58.401 59.018 -0.116 0.000 1.326 85 C CB 0.576 28.201 27.740 -0.192 0.000 1.833 85 C HN -0.066 nan 8.230 nan 0.000 0.473 86 V N 6.385 126.242 119.914 -0.095 0.000 2.409 86 V HA 0.487 4.607 4.120 -0.000 0.000 0.291 86 V C -0.248 175.805 176.094 -0.070 0.000 1.020 86 V CA -0.354 61.897 62.300 -0.082 0.000 0.848 86 V CB 1.790 33.586 31.823 -0.045 0.000 0.990 86 V HN 0.735 nan 8.190 nan 0.000 0.430 87 V N 5.344 125.210 119.914 -0.080 0.000 2.311 87 V HA 0.355 4.475 4.120 -0.000 0.000 0.275 87 V C 0.247 176.345 176.094 0.006 0.000 1.022 87 V CA -0.784 61.501 62.300 -0.024 0.000 0.830 87 V CB 1.118 32.931 31.823 -0.016 0.000 1.012 87 V HN 0.801 nan 8.190 nan 0.000 0.452 88 N N 4.182 122.894 118.700 0.021 0.000 2.663 88 N HA 0.073 4.813 4.740 -0.000 0.000 0.250 88 N C 0.756 176.296 175.510 0.050 0.000 1.129 88 N CA 0.106 53.175 53.050 0.032 0.000 0.995 88 N CB 0.650 39.155 38.487 0.030 0.000 1.324 88 N HN 0.739 nan 8.380 nan 0.000 0.512 89 N N 0.966 119.701 118.700 0.059 0.000 2.250 89 N HA 0.055 4.795 4.740 -0.000 0.000 0.190 89 N C 0.155 175.716 175.510 0.085 0.000 1.116 89 N CA -0.293 52.804 53.050 0.078 0.000 0.881 89 N CB 0.392 38.931 38.487 0.086 0.000 1.006 89 N HN 0.380 nan 8.380 nan 0.000 0.491 90 A N -0.076 122.789 122.820 0.076 0.000 2.561 90 A HA 0.509 4.829 4.320 -0.000 0.000 0.234 90 A C 0.733 178.377 177.584 0.100 0.000 1.055 90 A CA 0.799 52.886 52.037 0.084 0.000 0.756 90 A CB -0.566 18.476 19.000 0.069 0.000 0.986 90 A HN 0.513 nan 8.150 nan 0.000 0.505 91 G N 0.058 108.935 108.800 0.128 0.000 2.347 91 G HA2 0.498 4.458 3.960 -0.000 0.000 0.303 91 G HA3 0.498 4.458 3.960 -0.000 0.000 0.303 91 G C -1.533 173.517 174.900 0.250 0.000 1.481 91 G CA -0.396 44.807 45.100 0.171 0.000 0.914 91 G HN 1.638 nan 8.290 nan 0.000 0.638 92 H N -0.006 119.161 119.070 0.163 0.000 2.759 92 H HA 0.658 5.214 4.556 0.000 0.000 0.354 92 H C -1.336 174.091 175.328 0.164 0.000 1.074 92 H CA -0.753 55.373 56.048 0.131 0.000 1.226 92 H CB 1.647 31.458 29.762 0.082 0.000 1.648 92 H HN 0.598 nan 8.280 nan 0.000 0.529 93 H N 6.458 125.209 119.070 -0.533 0.000 2.594 93 H HA 0.330 4.886 4.556 -0.000 0.000 0.304 93 H C -2.498 172.235 175.328 -0.993 0.000 1.068 93 H CA -2.263 53.260 56.048 -0.875 0.000 1.308 93 H CB 0.923 30.147 29.762 -0.897 0.000 1.409 93 H HN 0.552 nan 8.280 nan 0.000 0.460 94 P HA 0.153 nan 4.420 nan 0.000 0.274 94 P C -2.515 174.727 177.300 -0.096 0.000 1.256 94 P CA -1.254 61.672 63.100 -0.288 0.000 0.795 94 P CB -0.027 31.590 31.700 -0.138 0.000 1.038 95 P HA 0.203 nan 4.420 nan 0.000 0.272 95 P C -2.499 174.749 177.300 -0.086 0.000 1.240 95 P CA -1.370 61.662 63.100 -0.112 0.000 0.791 95 P CB -1.261 30.393 31.700 -0.076 0.000 0.978 96 P HA 0.091 nan 4.420 nan 0.000 0.265 96 P C -0.783 176.487 177.300 -0.049 0.000 1.193 96 P CA 0.489 63.545 63.100 -0.072 0.000 0.765 96 P CB 0.098 31.743 31.700 -0.092 0.000 0.823 97 Q N 1.659 121.437 119.800 -0.037 0.000 2.268 97 Q HA 0.496 4.836 4.340 -0.000 0.000 0.266 97 Q C -0.740 175.245 176.000 -0.025 0.000 1.006 97 Q CA -1.068 54.717 55.803 -0.031 0.000 0.824 97 Q CB 2.018 30.735 28.738 -0.035 0.000 1.306 97 Q HN 0.244 nan 8.270 nan 0.000 0.424 98 R N 2.130 122.620 120.500 -0.017 0.000 2.694 98 R HA 0.089 4.429 4.340 -0.000 0.000 0.268 98 R C -1.635 174.659 176.300 -0.009 0.000 1.061 98 R CA -1.316 54.778 56.100 -0.010 0.000 1.133 98 R CB 0.123 30.420 30.300 -0.005 0.000 1.020 98 R HN 0.476 nan 8.270 nan 0.000 0.475 99 P HA -0.177 nan 4.420 nan 0.000 0.216 99 P C 0.209 177.516 177.300 0.012 0.000 1.150 99 P CA 1.362 64.463 63.100 0.002 0.000 0.837 99 P CB 0.207 31.914 31.700 0.011 0.000 0.786 100 E N 0.301 120.508 120.200 0.011 0.000 2.265 100 E HA -0.187 4.163 4.350 -0.000 0.000 0.196 100 E C 1.572 178.180 176.600 0.013 0.000 0.996 100 E CA 1.051 57.459 56.400 0.014 0.000 0.832 100 E CB -0.851 28.855 29.700 0.011 0.000 0.756 100 E HN 0.576 nan 8.360 nan 0.000 0.491 101 E N 1.122 121.326 120.200 0.007 0.000 2.476 101 E HA 0.013 4.363 4.350 -0.000 0.000 0.196 101 E C 0.166 176.769 176.600 0.006 0.000 1.029 101 E CA 0.081 56.484 56.400 0.006 0.000 0.896 101 E CB 0.114 29.814 29.700 0.000 0.000 1.012 101 E HN 0.162 nan 8.360 nan 0.000 0.475 102 T N 0.185 114.743 114.554 0.007 0.000 2.882 102 T HA 0.402 4.752 4.350 -0.000 0.000 0.287 102 T C 0.331 175.057 174.700 0.043 0.000 1.014 102 T CA -0.270 61.837 62.100 0.012 0.000 1.049 102 T CB 1.672 70.535 68.868 -0.009 0.000 1.001 102 T HN 0.170 nan 8.240 nan 0.000 0.525 103 S N 0.270 116.008 115.700 0.064 0.000 2.634 103 S HA 0.712 5.182 4.470 -0.000 0.000 0.296 103 S C 1.349 176.034 174.600 0.141 0.000 1.104 103 S CA -0.550 57.699 58.200 0.082 0.000 0.920 103 S CB 1.351 64.586 63.200 0.058 0.000 1.111 103 S HN 1.128 nan 8.310 nan 0.000 0.493 104 A N 0.828 123.718 122.820 0.117 0.000 1.902 104 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 104 A C 2.166 179.816 177.584 0.109 0.000 1.181 104 A CA 1.997 54.102 52.037 0.112 0.000 0.623 104 A CB -1.275 17.746 19.000 0.035 0.000 0.818 104 A HN 0.857 nan 8.150 nan 0.000 0.443 105 Q N -0.155 119.691 119.800 0.077 0.000 2.050 105 Q HA -0.048 4.292 4.340 -0.000 0.000 0.202 105 Q C 1.989 178.046 176.000 0.094 0.000 0.980 105 Q CA 2.143 57.986 55.803 0.066 0.000 0.840 105 Q CB -0.971 27.793 28.738 0.044 0.000 0.898 105 Q HN 0.519 nan 8.270 nan 0.000 0.424 106 G N -0.620 108.242 108.800 0.103 0.000 2.440 106 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.218 106 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.218 106 G C 1.390 176.384 174.900 0.157 0.000 1.154 106 G CA 0.640 45.802 45.100 0.103 0.000 0.767 106 G HN 0.465 nan 8.290 nan 0.000 0.552 107 F N 1.075 121.035 119.950 0.017 0.000 2.102 107 F HA -0.076 4.451 4.527 -0.000 0.000 0.298 107 F C 3.121 178.925 175.800 0.007 0.000 1.105 107 F CA 1.152 59.158 58.000 0.010 0.000 1.239 107 F CB 0.084 39.086 39.000 0.002 0.000 0.991 107 F HN 0.012 nan 8.300 nan 0.000 0.474 108 R N 0.032 120.673 120.500 0.235 0.000 2.091 108 R HA -0.222 4.119 4.340 -0.000 0.000 0.238 108 R C 2.136 178.499 176.300 0.105 0.000 1.136 108 R CA 1.892 58.053 56.100 0.101 0.000 0.959 108 R CB -0.682 29.637 30.300 0.031 0.000 0.856 108 R HN 0.447 nan 8.270 nan 0.000 0.437 109 Q N 0.322 120.186 119.800 0.106 0.000 2.061 109 Q HA -0.194 4.146 4.340 -0.000 0.000 0.204 109 Q C 2.102 178.165 176.000 0.106 0.000 0.984 109 Q CA 1.418 57.274 55.803 0.088 0.000 0.846 109 Q CB -0.145 28.640 28.738 0.078 0.000 0.902 109 Q HN 0.153 nan 8.270 nan 0.000 0.421 110 L N 0.107 121.412 121.223 0.137 0.000 2.093 110 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 110 L C 1.855 178.800 176.870 0.125 0.000 1.085 110 L CA 1.421 56.342 54.840 0.135 0.000 0.755 110 L CB -0.263 41.855 42.059 0.098 0.000 0.904 110 L HN 0.227 nan 8.230 nan 0.000 0.435 111 L N -0.943 120.373 121.223 0.155 0.000 2.083 111 L HA -0.192 4.148 4.340 -0.000 0.000 0.209 111 L C 2.593 179.503 176.870 0.067 0.000 1.083 111 L CA 1.038 55.944 54.840 0.111 0.000 0.752 111 L CB -0.626 41.492 42.059 0.099 0.000 0.899 111 L HN 0.281 nan 8.230 nan 0.000 0.433 112 E N 0.206 120.445 120.200 0.065 0.000 2.051 112 E HA -0.209 4.141 4.350 -0.000 0.000 0.192 112 E C 2.332 178.969 176.600 0.063 0.000 0.991 112 E CA 1.333 57.764 56.400 0.053 0.000 0.799 112 E CB -0.321 29.407 29.700 0.046 0.000 0.748 112 E HN 0.482 nan 8.360 nan 0.000 0.449 113 L N 0.998 122.267 121.223 0.076 0.000 2.056 113 L HA -0.169 4.171 4.340 -0.000 0.000 0.207 113 L C 1.856 178.779 176.870 0.089 0.000 1.078 113 L CA 1.060 55.952 54.840 0.086 0.000 0.749 113 L CB -0.271 41.857 42.059 0.115 0.000 0.901 113 L HN 0.040 nan 8.230 nan 0.000 0.433 114 N N -1.395 117.352 118.700 0.079 0.000 2.414 114 N HA 0.039 4.779 4.740 -0.000 0.000 0.177 114 N C 1.409 176.938 175.510 0.033 0.000 1.062 114 N CA 0.479 53.560 53.050 0.053 0.000 0.890 114 N CB 0.610 39.103 38.487 0.010 0.000 1.070 114 N HN 0.142 nan 8.380 nan 0.000 0.454 115 L N -0.450 120.798 121.223 0.041 0.000 2.588 115 L HA 0.371 4.711 4.340 -0.000 0.000 0.194 115 L C 1.407 178.320 176.870 0.071 0.000 1.070 115 L CA 0.736 55.599 54.840 0.039 0.000 0.852 115 L CB -0.212 41.858 42.059 0.019 0.000 1.199 115 L HN -0.104 nan 8.230 nan 0.000 0.486 116 L N -0.243 121.018 121.223 0.064 0.000 2.240 116 L HA 0.115 4.455 4.340 -0.000 0.000 0.211 116 L C 2.372 179.337 176.870 0.158 0.000 1.106 116 L CA 0.924 55.822 54.840 0.096 0.000 0.793 116 L CB -1.011 41.066 42.059 0.030 0.000 0.927 116 L HN 0.428 nan 8.230 nan 0.000 0.446 117 G N -0.408 108.455 108.800 0.103 0.000 2.421 117 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.216 117 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.216 117 G C 1.594 176.543 174.900 0.081 0.000 1.171 117 G CA 1.301 46.452 45.100 0.085 0.000 0.775 117 G HN 0.229 nan 8.290 nan 0.000 0.543 118 T N -0.035 114.570 114.554 0.085 0.000 2.684 118 T HA -0.209 4.141 4.350 -0.000 0.000 0.267 118 T C 1.945 176.696 174.700 0.084 0.000 1.036 118 T CA 1.532 63.674 62.100 0.070 0.000 1.148 118 T CB -0.364 68.544 68.868 0.066 0.000 0.863 118 T HN 0.428 nan 8.240 nan 0.000 0.436 119 Y N 1.786 122.088 120.300 0.003 0.000 2.128 119 Y HA -0.204 4.346 4.550 -0.000 0.000 0.284 119 Y C 2.546 178.445 175.900 -0.001 0.000 1.154 119 Y CA 1.809 59.909 58.100 -0.000 0.000 1.149 119 Y CB -0.788 37.671 38.460 -0.002 0.000 0.976 119 Y HN 0.093 nan 8.280 nan 0.000 0.505 120 T N 1.356 115.909 114.554 -0.002 0.000 2.701 120 T HA -0.166 4.184 4.350 -0.000 0.000 0.263 120 T C 1.762 176.389 174.700 -0.121 0.000 1.040 120 T CA 1.463 63.505 62.100 -0.097 0.000 1.147 120 T CB -0.673 68.237 68.868 0.069 0.000 0.865 120 T HN 0.344 nan 8.240 nan 0.000 0.426 121 L N 1.279 122.470 121.223 -0.054 0.000 2.012 121 L HA -0.098 4.242 4.340 -0.000 0.000 0.210 121 L C 2.439 179.266 176.870 -0.072 0.000 1.073 121 L CA 1.956 56.768 54.840 -0.047 0.000 0.748 121 L CB -1.367 40.680 42.059 -0.020 0.000 0.891 121 L HN 0.203 nan 8.230 nan 0.000 0.431 122 T N -0.316 114.184 114.554 -0.090 0.000 2.684 122 T HA -0.275 4.075 4.350 -0.000 0.000 0.267 122 T C 1.860 176.477 174.700 -0.139 0.000 1.036 122 T CA 1.913 63.956 62.100 -0.095 0.000 1.148 122 T CB -0.294 68.523 68.868 -0.084 0.000 0.863 122 T HN 0.381 nan 8.240 nan 0.000 0.436 123 K N 0.734 120.983 120.400 -0.251 0.000 2.032 123 K HA -0.067 4.253 4.320 -0.000 0.000 0.209 123 K C 2.209 178.714 176.600 -0.160 0.000 1.048 123 K CA 1.309 57.430 56.287 -0.276 0.000 0.927 123 K CB -0.328 31.874 32.500 -0.497 0.000 0.712 123 K HN 0.289 nan 8.250 nan 0.000 0.441 124 L N 0.037 121.189 121.223 -0.117 0.000 2.156 124 L HA -0.054 4.286 4.340 -0.000 0.000 0.208 124 L C 2.503 179.395 176.870 0.036 0.000 1.095 124 L CA 0.901 55.718 54.840 -0.039 0.000 0.770 124 L CB -0.321 41.725 42.059 -0.022 0.000 0.914 124 L HN 0.290 nan 8.230 nan 0.000 0.439 125 A N -0.236 122.596 122.820 0.019 0.000 2.016 125 A HA -0.056 4.264 4.320 -0.000 0.000 0.217 125 A C 2.242 179.867 177.584 0.069 0.000 1.162 125 A CA 0.712 52.797 52.037 0.080 0.000 0.662 125 A CB -0.418 18.594 19.000 0.021 0.000 0.812 125 A HN 0.301 nan 8.150 nan 0.000 0.450 126 L N -0.317 120.891 121.223 -0.026 0.000 2.013 126 L HA -0.157 4.183 4.340 -0.000 0.000 0.212 126 L C -0.480 176.322 176.870 -0.113 0.000 1.073 126 L CA 1.745 56.543 54.840 -0.071 0.000 0.753 126 L CB -1.298 40.692 42.059 -0.116 0.000 0.890 126 L HN 0.242 nan 8.230 nan 0.000 0.432 127 P HA -0.204 nan 4.420 nan 0.000 0.216 127 P C 1.001 178.105 177.300 -0.327 0.000 1.150 127 P CA 1.636 64.548 63.100 -0.314 0.000 0.843 127 P CB -0.049 31.380 31.700 -0.452 0.000 0.787 128 Y N -1.485 118.782 120.300 -0.054 0.000 2.365 128 Y HA 0.013 4.563 4.550 -0.000 0.000 0.293 128 Y C 2.279 178.161 175.900 -0.030 0.000 1.119 128 Y CA 0.437 58.515 58.100 -0.035 0.000 1.203 128 Y CB -0.925 37.518 38.460 -0.029 0.000 1.026 128 Y HN -0.181 nan 8.280 nan 0.000 0.549 129 L N -0.300 120.980 121.223 0.096 0.000 2.131 129 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 129 L C 2.353 179.237 176.870 0.023 0.000 1.092 129 L CA 1.301 56.168 54.840 0.045 0.000 0.759 129 L CB -0.411 41.659 42.059 0.019 0.000 0.903 129 L HN 0.178 nan 8.230 nan 0.000 0.435 130 R N 0.394 120.886 120.500 -0.013 0.000 2.075 130 R HA -0.154 4.186 4.340 -0.000 0.000 0.232 130 R C 2.754 179.063 176.300 0.016 0.000 1.126 130 R CA 1.729 57.825 56.100 -0.007 0.000 0.963 130 R CB -0.485 29.762 30.300 -0.089 0.000 0.858 130 R HN 0.305 nan 8.270 nan 0.000 0.435 131 K N 0.876 121.277 120.400 0.002 0.000 2.097 131 K HA -0.126 4.194 4.320 -0.000 0.000 0.206 131 K C 1.911 178.536 176.600 0.042 0.000 1.049 131 K CA 1.999 58.299 56.287 0.022 0.000 0.933 131 K CB -0.855 31.662 32.500 0.028 0.000 0.717 131 K HN 0.450 nan 8.250 nan 0.000 0.442 132 S N -0.372 115.359 115.700 0.051 0.000 2.575 132 S HA 0.015 4.484 4.470 -0.000 0.000 0.215 132 S C 0.247 174.871 174.600 0.039 0.000 0.966 132 S CA 0.463 58.691 58.200 0.047 0.000 0.911 132 S CB -0.036 63.194 63.200 0.050 0.000 0.780 132 S HN 0.509 nan 8.310 nan 0.000 0.514 133 Q N 0.489 120.314 119.800 0.041 0.000 2.451 133 Q HA -0.129 4.211 4.340 -0.000 0.000 0.305 133 Q C 0.559 176.580 176.000 0.034 0.000 1.345 133 Q CA 0.882 56.710 55.803 0.042 0.000 0.854 133 Q CB -2.571 26.191 28.738 0.040 0.000 1.162 133 Q HN 0.738 nan 8.270 nan 0.000 0.440 134 G N 1.094 109.913 108.800 0.030 0.000 2.508 134 G HA2 0.455 4.415 3.960 -0.000 0.000 0.278 134 G HA3 0.455 4.415 3.960 -0.000 0.000 0.278 134 G C 0.257 175.165 174.900 0.014 0.000 1.389 134 G CA 0.125 45.237 45.100 0.020 0.000 1.050 134 G HN 0.537 nan 8.290 nan 0.000 0.522 135 N N -3.413 115.289 118.700 0.003 0.000 2.525 135 N HA 0.538 5.278 4.740 -0.000 0.000 0.270 135 N C -1.626 173.879 175.510 -0.008 0.000 1.321 135 N CA -0.885 52.165 53.050 0.000 0.000 0.797 135 N CB 2.365 40.852 38.487 -0.000 0.000 1.529 135 N HN 0.375 nan 8.380 nan 0.000 0.491 136 V N 0.909 120.820 119.914 -0.005 0.000 2.495 136 V HA 0.491 4.611 4.120 -0.000 0.000 0.298 136 V C -0.499 175.598 176.094 0.005 0.000 1.031 136 V CA -0.570 61.727 62.300 -0.006 0.000 0.871 136 V CB 1.126 32.945 31.823 -0.005 0.000 0.988 136 V HN 0.648 nan 8.190 nan 0.000 0.432 137 I N 4.787 125.365 120.570 0.014 0.000 2.410 137 I HA 0.421 4.591 4.170 -0.000 0.000 0.286 137 I C -0.481 175.659 176.117 0.038 0.000 1.009 137 I CA -0.426 60.896 61.300 0.037 0.000 1.111 137 I CB 1.541 39.587 38.000 0.076 0.000 1.262 137 I HN 0.562 nan 8.210 nan 0.000 0.443 138 N N 7.092 125.814 118.700 0.037 0.000 2.438 138 N HA 0.378 5.118 4.740 -0.000 0.000 0.282 138 N C -0.568 174.972 175.510 0.050 0.000 1.037 138 N CA -0.535 52.538 53.050 0.039 0.000 0.942 138 N CB 2.260 40.765 38.487 0.029 0.000 1.136 138 N HN 0.344 nan 8.380 nan 0.000 0.481 139 I N 1.344 121.949 120.570 0.058 0.000 2.281 139 I HA 0.127 4.297 4.170 -0.000 0.000 0.293 139 I C 1.311 177.461 176.117 0.055 0.000 1.085 139 I CA 0.109 61.450 61.300 0.069 0.000 1.257 139 I CB -0.305 37.748 38.000 0.088 0.000 1.430 139 I HN 0.387 nan 8.210 nan 0.000 0.489 140 S N 4.407 120.133 115.700 0.043 0.000 2.389 140 S HA 0.601 5.071 4.470 -0.000 0.000 0.230 140 S C 0.209 174.833 174.600 0.041 0.000 1.197 140 S CA -0.185 58.023 58.200 0.013 0.000 1.092 140 S CB 1.001 64.201 63.200 -0.001 0.000 1.050 140 S HN 0.657 nan 8.310 nan 0.000 0.466 141 S N -0.832 114.886 115.700 0.030 0.000 2.537 141 S HA 0.367 4.837 4.470 -0.000 0.000 0.271 141 S C 0.093 174.737 174.600 0.073 0.000 1.148 141 S CA -0.534 57.720 58.200 0.091 0.000 0.868 141 S CB 1.034 64.335 63.200 0.168 0.000 1.115 141 S HN 0.616 nan 8.310 nan 0.000 0.461 142 L N 5.140 126.420 121.223 0.094 0.000 2.089 142 L HA -0.081 4.259 4.340 -0.000 0.000 0.213 142 L C 2.329 179.245 176.870 0.075 0.000 1.079 142 L CA 3.003 57.890 54.840 0.079 0.000 0.758 142 L CB -0.705 41.407 42.059 0.088 0.000 0.891 142 L HN 0.849 nan 8.230 nan 0.000 0.433 143 V N -2.989 116.989 119.914 0.107 0.000 2.759 143 V HA 0.011 4.131 4.120 -0.000 0.000 0.256 143 V C 2.358 178.479 176.094 0.044 0.000 1.080 143 V CA 1.365 63.726 62.300 0.101 0.000 1.101 143 V CB -1.904 30.027 31.823 0.180 0.000 0.698 143 V HN 0.423 nan 8.190 nan 0.000 0.477 144 G N 0.028 108.832 108.800 0.007 0.000 2.432 144 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.219 144 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.219 144 G C 1.605 176.505 174.900 -0.001 0.000 1.135 144 G CA 1.139 46.224 45.100 -0.025 0.000 0.767 144 G HN 0.868 nan 8.290 nan 0.000 0.550 145 A N 0.688 123.517 122.820 0.014 0.000 1.911 145 A HA 0.307 4.627 4.320 -0.000 0.000 0.212 145 A C 2.248 179.844 177.584 0.020 0.000 1.189 145 A CA 1.188 53.235 52.037 0.016 0.000 0.639 145 A CB -0.125 18.887 19.000 0.020 0.000 0.839 145 A HN 0.675 nan 8.150 nan 0.000 0.449 146 I N -4.551 116.037 120.570 0.029 0.000 4.139 146 I HA 0.528 4.698 4.170 -0.000 0.000 0.335 146 I C 0.889 177.027 176.117 0.036 0.000 1.327 146 I CA 0.219 61.538 61.300 0.031 0.000 1.112 146 I CB -0.052 37.968 38.000 0.034 0.000 1.058 146 I HN 0.420 nan 8.210 nan 0.000 0.396 147 G N 1.894 110.718 108.800 0.039 0.000 2.829 147 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.628 147 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.628 147 G C -0.905 174.032 174.900 0.062 0.000 1.412 147 G CA 0.033 45.158 45.100 0.043 0.000 0.864 147 G HN 0.771 nan 8.290 nan 0.000 0.544 148 Q N -0.934 118.904 119.800 0.064 0.000 2.391 148 Q HA 0.631 4.971 4.340 -0.000 0.000 0.279 148 Q C -0.080 175.951 176.000 0.053 0.000 1.028 148 Q CA -0.305 55.543 55.803 0.075 0.000 0.836 148 Q CB 1.796 30.606 28.738 0.120 0.000 1.414 148 Q HN 2.123 nan 8.270 nan 0.000 0.397 149 A N 2.461 125.307 122.820 0.044 0.000 2.425 149 A HA 0.229 4.549 4.320 -0.000 0.000 0.249 149 A C -0.133 177.461 177.584 0.018 0.000 1.084 149 A CA 0.398 52.451 52.037 0.027 0.000 0.781 149 A CB 0.260 19.274 19.000 0.023 0.000 1.019 149 A HN 0.901 nan 8.150 nan 0.000 0.490 150 Q N -0.973 118.831 119.800 0.006 0.000 2.468 150 Q HA -0.242 4.098 4.340 -0.000 0.000 0.289 150 Q C 0.218 176.215 176.000 -0.004 0.000 1.299 150 Q CA 0.846 56.645 55.803 -0.006 0.000 0.838 150 Q CB -2.107 26.621 28.738 -0.016 0.000 1.195 150 Q HN 1.671 nan 8.270 nan 0.000 0.456 151 A N -0.889 121.928 122.820 -0.005 0.000 3.019 151 A HA 0.394 4.714 4.320 -0.000 0.000 0.202 151 A C 0.893 178.441 177.584 -0.060 0.000 0.924 151 A CA 0.242 52.269 52.037 -0.017 0.000 1.156 151 A CB -0.025 19.006 19.000 0.052 0.000 1.265 151 A HN 0.434 nan 8.150 nan 0.000 0.526 152 V N -2.076 117.780 119.914 -0.096 0.000 2.287 152 V HA -0.093 4.027 4.120 -0.000 0.000 0.248 152 V C -0.187 175.720 176.094 -0.310 0.000 1.053 152 V CA 2.228 64.447 62.300 -0.134 0.000 1.027 152 V CB -2.003 29.769 31.823 -0.084 0.000 0.646 152 V HN 0.391 nan 8.190 nan 0.000 0.447 153 P HA -0.143 nan 4.420 nan 0.000 0.215 153 P C 1.856 178.882 177.300 -0.457 0.000 1.157 153 P CA 1.765 64.285 63.100 -0.965 0.000 0.863 153 P CB -0.273 30.918 31.700 -0.849 0.000 0.787 154 Y N 0.455 120.517 120.300 -0.398 0.000 2.181 154 Y HA -0.200 4.350 4.550 -0.000 0.000 0.288 154 Y C 2.115 177.870 175.900 -0.241 0.000 1.146 154 Y CA 1.325 59.211 58.100 -0.355 0.000 1.164 154 Y CB -1.012 37.092 38.460 -0.594 0.000 0.982 154 Y HN -0.307 nan 8.280 nan 0.000 0.515 155 V N 0.489 120.318 119.914 -0.143 0.000 2.332 155 V HA -0.368 3.752 4.120 -0.000 0.000 0.248 155 V C 2.678 178.686 176.094 -0.143 0.000 1.055 155 V CA 1.841 64.064 62.300 -0.129 0.000 1.038 155 V CB -1.612 30.195 31.823 -0.026 0.000 0.651 155 V HN 0.588 nan 8.190 nan 0.000 0.450 156 A N 0.822 123.579 122.820 -0.105 0.000 1.883 156 A HA -0.275 4.045 4.320 -0.000 0.000 0.217 156 A C 2.530 180.105 177.584 -0.015 0.000 1.186 156 A CA 2.867 54.909 52.037 0.009 0.000 0.624 156 A CB -1.194 17.922 19.000 0.193 0.000 0.822 156 A HN 0.654 nan 8.150 nan 0.000 0.444 157 T N -2.319 112.185 114.554 -0.084 0.000 2.833 157 T HA -0.127 4.223 4.350 -0.000 0.000 0.269 157 T C 1.747 176.347 174.700 -0.168 0.000 1.054 157 T CA 1.522 63.564 62.100 -0.097 0.000 1.135 157 T CB -0.206 68.578 68.868 -0.140 0.000 0.869 157 T HN 0.378 nan 8.240 nan 0.000 0.466 158 K N 1.024 121.252 120.400 -0.287 0.000 2.186 158 K HA 0.175 4.495 4.320 -0.000 0.000 0.202 158 K C 2.699 179.228 176.600 -0.119 0.000 1.052 158 K CA 1.036 57.172 56.287 -0.250 0.000 0.965 158 K CB -0.891 31.380 32.500 -0.382 0.000 0.746 158 K HN 0.525 nan 8.250 nan 0.000 0.457 159 G N 1.618 110.364 108.800 -0.091 0.000 2.418 159 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.217 159 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.217 159 G C 1.707 176.591 174.900 -0.026 0.000 1.158 159 G CA 1.176 46.252 45.100 -0.040 0.000 0.771 159 G HN 0.343 nan 8.290 nan 0.000 0.545 160 A N 0.185 122.989 122.820 -0.026 0.000 1.877 160 A HA 0.041 4.361 4.320 -0.000 0.000 0.216 160 A C 2.622 180.200 177.584 -0.011 0.000 1.186 160 A CA 1.890 53.919 52.037 -0.014 0.000 0.620 160 A CB -0.792 18.204 19.000 -0.008 0.000 0.822 160 A HN 0.259 nan 8.150 nan 0.000 0.443 161 V N 0.105 120.005 119.914 -0.023 0.000 2.287 161 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 161 V C 2.807 178.900 176.094 -0.002 0.000 1.053 161 V CA 2.622 64.916 62.300 -0.009 0.000 1.027 161 V CB -1.322 30.486 31.823 -0.026 0.000 0.646 161 V HN 0.672 nan 8.190 nan 0.000 0.447 162 T N 0.295 114.843 114.554 -0.010 0.000 2.746 162 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 162 T C 2.036 176.737 174.700 0.002 0.000 1.039 162 T CA 1.557 63.656 62.100 -0.002 0.000 1.142 162 T CB -0.479 68.386 68.868 -0.005 0.000 0.866 162 T HN 0.572 nan 8.240 nan 0.000 0.444 163 A N 1.425 124.245 122.820 -0.000 0.000 1.898 163 A HA 0.016 4.336 4.320 -0.000 0.000 0.216 163 A C 2.341 179.930 177.584 0.008 0.000 1.181 163 A CA 1.660 53.698 52.037 0.002 0.000 0.620 163 A CB -0.748 18.252 19.000 -0.000 0.000 0.819 163 A HN 0.480 nan 8.150 nan 0.000 0.442 164 M N -0.350 119.258 119.600 0.013 0.000 2.159 164 M HA -0.150 4.330 4.480 -0.000 0.000 0.263 164 M C 2.028 178.344 176.300 0.027 0.000 1.063 164 M CA 2.106 57.422 55.300 0.027 0.000 1.110 164 M CB -0.412 32.213 32.600 0.041 0.000 1.374 164 M HN 0.461 nan 8.290 nan 0.000 0.411 165 T N 0.984 115.550 114.554 0.020 0.000 2.699 165 T HA -0.216 4.134 4.350 -0.000 0.000 0.268 165 T C 1.647 176.353 174.700 0.009 0.000 1.036 165 T CA 1.902 64.011 62.100 0.015 0.000 1.147 165 T CB -0.249 68.626 68.868 0.011 0.000 0.862 165 T HN 0.491 nan 8.240 nan 0.000 0.446 166 K N 0.857 121.260 120.400 0.006 0.000 2.103 166 K HA 0.151 4.471 4.320 -0.000 0.000 0.204 166 K C 2.729 179.331 176.600 0.004 0.000 1.052 166 K CA 0.983 57.270 56.287 -0.000 0.000 0.945 166 K CB -0.237 32.261 32.500 -0.002 0.000 0.722 166 K HN 0.286 nan 8.250 nan 0.000 0.443 167 A N 1.371 124.198 122.820 0.011 0.000 1.873 167 A HA -0.150 4.170 4.320 -0.000 0.000 0.215 167 A C 2.108 179.706 177.584 0.023 0.000 1.186 167 A CA 1.158 53.205 52.037 0.017 0.000 0.616 167 A CB -0.558 18.455 19.000 0.022 0.000 0.823 167 A HN 0.197 nan 8.150 nan 0.000 0.442 168 L N -0.259 120.980 121.223 0.026 0.000 2.083 168 L HA -0.057 4.283 4.340 -0.000 0.000 0.209 168 L C 2.764 179.648 176.870 0.023 0.000 1.083 168 L CA 1.917 56.774 54.840 0.027 0.000 0.752 168 L CB -0.683 41.391 42.059 0.025 0.000 0.899 168 L HN 0.376 nan 8.230 nan 0.000 0.433 169 A N -0.541 122.286 122.820 0.012 0.000 1.917 169 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 169 A C 2.260 179.848 177.584 0.007 0.000 1.182 169 A CA 2.286 54.325 52.037 0.003 0.000 0.633 169 A CB -0.915 18.077 19.000 -0.014 0.000 0.819 169 A HN 0.499 nan 8.150 nan 0.000 0.448 170 L N -0.898 120.330 121.223 0.008 0.000 2.027 170 L HA -0.157 4.183 4.340 -0.000 0.000 0.206 170 L C 2.153 179.040 176.870 0.027 0.000 1.074 170 L CA 1.447 56.291 54.840 0.007 0.000 0.745 170 L CB -0.738 41.324 42.059 0.004 0.000 0.898 170 L HN 0.277 nan 8.230 nan 0.000 0.433 171 D N -0.071 120.355 120.400 0.043 0.000 2.144 171 D HA -0.157 4.483 4.640 -0.000 0.000 0.199 171 D C 1.922 178.307 176.300 0.142 0.000 0.984 171 D CA 1.103 55.149 54.000 0.077 0.000 0.834 171 D CB -0.006 40.833 40.800 0.064 0.000 0.955 171 D HN 0.288 nan 8.370 nan 0.000 0.465 172 E N -0.163 120.110 120.200 0.121 0.000 2.481 172 E HA 0.052 4.402 4.350 -0.000 0.000 0.198 172 E C 1.836 178.535 176.600 0.166 0.000 1.027 172 E CA 0.052 56.569 56.400 0.195 0.000 0.900 172 E CB 0.339 30.098 29.700 0.098 0.000 0.993 172 E HN 0.249 nan 8.360 nan 0.000 0.482 173 S N 1.309 117.051 115.700 0.070 0.000 2.383 173 S HA -0.059 4.411 4.470 -0.000 0.000 0.227 173 S C -0.712 173.865 174.600 -0.038 0.000 1.026 173 S CA 0.514 58.723 58.200 0.015 0.000 0.981 173 S CB -1.411 61.782 63.200 -0.013 0.000 0.818 173 S HN 0.095 nan 8.310 nan 0.000 0.472 174 P HA -0.054 nan 4.420 nan 0.000 0.221 174 P C 0.273 177.281 177.300 -0.487 0.000 1.145 174 P CA 1.032 63.924 63.100 -0.347 0.000 0.795 174 P CB -0.282 31.093 31.700 -0.542 0.000 0.775 175 Y N -2.091 118.205 120.300 -0.006 0.000 2.485 175 Y HA 0.419 4.969 4.550 0.000 0.000 0.260 175 Y C 1.786 177.684 175.900 -0.003 0.000 1.173 175 Y CA 0.182 58.278 58.100 -0.008 0.000 1.252 175 Y CB -0.399 38.052 38.460 -0.015 0.000 1.123 175 Y HN -0.046 nan 8.280 nan 0.000 0.524 176 G N 0.467 109.314 108.800 0.080 0.000 2.153 176 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.252 176 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.252 176 G C -0.270 174.669 174.900 0.063 0.000 0.994 176 G CA 0.256 45.391 45.100 0.059 0.000 0.698 176 G HN 0.148 nan 8.290 nan 0.000 0.521 177 V N 1.584 121.547 119.914 0.081 0.000 2.348 177 V HA 0.403 4.523 4.120 -0.000 0.000 0.270 177 V C 1.047 177.161 176.094 0.032 0.000 1.037 177 V CA -0.613 61.719 62.300 0.054 0.000 0.872 177 V CB 0.863 32.720 31.823 0.057 0.000 1.002 177 V HN 0.410 nan 8.190 nan 0.000 0.464 178 R N 3.395 123.903 120.500 0.014 0.000 2.441 178 R HA 0.642 4.982 4.340 -0.000 0.000 0.284 178 R C -0.995 175.301 176.300 -0.006 0.000 1.070 178 R CA -0.462 55.635 56.100 -0.006 0.000 1.047 178 R CB 1.408 31.695 30.300 -0.021 0.000 1.016 178 R HN 0.486 nan 8.270 nan 0.000 0.477 179 V N 3.757 123.664 119.914 -0.012 0.000 2.488 179 V HA 0.298 4.418 4.120 -0.000 0.000 0.293 179 V C -0.601 175.486 176.094 -0.011 0.000 1.027 179 V CA -0.814 61.482 62.300 -0.006 0.000 0.862 179 V CB 1.296 33.120 31.823 0.001 0.000 1.008 179 V HN 0.834 nan 8.190 nan 0.000 0.428 180 N N 2.705 121.401 118.700 -0.008 0.000 2.469 180 N HA 0.758 5.498 4.740 -0.000 0.000 0.286 180 N C -0.958 174.559 175.510 0.012 0.000 1.275 180 N CA -0.486 52.560 53.050 -0.005 0.000 0.790 180 N CB 2.771 41.247 38.487 -0.018 0.000 1.446 180 N HN 0.746 nan 8.380 nan 0.000 0.501 181 C N -0.922 118.390 119.300 0.019 0.000 2.889 181 C HA 0.762 5.222 4.460 -0.000 0.000 0.307 181 C C -0.453 174.564 174.990 0.046 0.000 1.251 181 C CA -0.835 58.203 59.018 0.033 0.000 1.593 181 C CB 0.025 27.781 27.740 0.026 0.000 2.104 181 C HN 0.662 nan 8.230 nan 0.000 0.476 182 I N 1.946 122.551 120.570 0.059 0.000 2.441 182 I HA 0.404 4.574 4.170 -0.000 0.000 0.295 182 I C 0.220 176.377 176.117 0.066 0.000 0.994 182 I CA 0.011 61.353 61.300 0.071 0.000 1.144 182 I CB 2.042 40.094 38.000 0.087 0.000 1.314 182 I HN 0.764 nan 8.210 nan 0.000 0.445 183 S N 6.813 122.553 115.700 0.066 0.000 2.426 183 S HA 0.405 4.875 4.470 -0.000 0.000 0.236 183 S C -2.440 172.208 174.600 0.081 0.000 1.368 183 S CA -1.295 56.946 58.200 0.068 0.000 1.154 183 S CB 0.586 63.818 63.200 0.054 0.000 1.037 183 S HN 0.295 nan 8.310 nan 0.000 0.481 184 P HA 0.304 nan 4.420 nan 0.000 0.274 184 P C 0.625 177.998 177.300 0.121 0.000 1.231 184 P CA -0.149 63.013 63.100 0.104 0.000 0.790 184 P CB 0.748 32.518 31.700 0.116 0.000 0.951 185 G N 1.536 110.403 108.800 0.112 0.000 3.411 185 G HA2 0.095 4.055 3.960 -0.000 0.000 0.186 185 G HA3 0.095 4.055 3.960 -0.000 0.000 0.186 185 G C -0.270 174.727 174.900 0.161 0.000 1.766 185 G CA -0.241 44.936 45.100 0.127 0.000 0.971 185 G HN 0.437 nan 8.290 nan 0.000 0.590 186 N N 1.516 120.300 118.700 0.139 0.000 2.415 186 N HA 0.293 5.033 4.740 -0.000 0.000 0.246 186 N C -0.741 174.796 175.510 0.046 0.000 1.078 186 N CA 0.036 53.174 53.050 0.147 0.000 0.942 186 N CB 1.319 39.863 38.487 0.095 0.000 1.140 186 N HN 0.076 nan 8.380 nan 0.000 0.501 187 I N 1.590 122.220 120.570 0.100 0.000 2.378 187 I HA 0.194 4.364 4.170 -0.000 0.000 0.291 187 I C 0.301 176.463 176.117 0.075 0.000 0.992 187 I CA -0.818 60.533 61.300 0.084 0.000 1.154 187 I CB 1.405 39.471 38.000 0.110 0.000 1.315 187 I HN 0.401 nan 8.210 nan 0.000 0.448 188 W N 8.510 129.719 121.300 -0.151 0.000 2.529 188 W HA 0.279 4.939 4.660 -0.000 0.000 0.319 188 W C -0.661 175.853 176.519 -0.009 0.000 1.362 188 W CA 0.067 57.318 57.345 -0.157 0.000 1.348 188 W CB 0.866 30.218 29.460 -0.180 0.000 1.403 188 W HN 0.709 nan 8.180 nan 0.000 0.519 189 T N 2.843 117.057 114.554 -0.566 0.000 2.841 189 T HA 0.386 4.736 4.350 -0.000 0.000 0.296 189 T C -2.231 172.086 174.700 -0.638 0.000 1.166 189 T CA -1.561 60.266 62.100 -0.455 0.000 1.007 189 T CB 2.113 70.898 68.868 -0.138 0.000 1.253 189 T HN 0.073 nan 8.240 nan 0.000 0.511 190 P HA -0.010 nan 4.420 nan 0.000 0.218 190 P C 1.676 178.852 177.300 -0.206 0.000 1.148 190 P CA 0.236 63.162 63.100 -0.289 0.000 0.822 190 P CB -0.017 31.590 31.700 -0.154 0.000 0.784 191 L N -1.536 119.598 121.223 -0.149 0.000 1.989 191 L HA -0.122 4.218 4.340 -0.000 0.000 0.211 191 L C 2.263 179.054 176.870 -0.133 0.000 1.071 191 L CA 1.841 56.618 54.840 -0.104 0.000 0.749 191 L CB -1.442 40.584 42.059 -0.055 0.000 0.890 191 L HN -0.039 nan 8.230 nan 0.000 0.431 192 W N 0.721 121.848 121.300 -0.289 0.000 2.318 192 W HA -0.200 4.460 4.660 0.000 0.000 0.313 192 W C 1.905 178.283 176.519 -0.234 0.000 1.221 192 W CA 1.640 58.835 57.345 -0.251 0.000 1.266 192 W CB -0.090 29.238 29.460 -0.220 0.000 1.150 192 W HN 0.175 nan 8.180 nan 0.000 0.496 203 R N 1.526 122.071 120.500 0.076 0.000 2.083 203 R HA 0.134 4.474 4.340 -0.000 0.000 0.237 203 R C 2.089 178.422 176.300 0.054 0.000 1.137 203 R CA 1.987 58.122 56.100 0.059 0.000 0.951 203 R CB -1.715 28.604 30.300 0.030 0.000 0.851 203 R HN 0.311 nan 8.270 nan 0.000 0.434 204 A N 0.559 123.409 122.820 0.049 0.000 1.940 204 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 204 A C 2.310 179.938 177.584 0.073 0.000 1.176 204 A CA 2.044 54.108 52.037 0.045 0.000 0.631 204 A CB -0.796 18.226 19.000 0.036 0.000 0.814 204 A HN 0.348 nan 8.150 nan 0.000 0.446 205 S N -0.959 114.805 115.700 0.108 0.000 2.406 205 S HA -0.031 4.439 4.470 -0.000 0.000 0.228 205 S C 1.834 176.616 174.600 0.305 0.000 1.020 205 S CA 0.949 59.251 58.200 0.170 0.000 0.965 205 S CB -0.358 62.925 63.200 0.138 0.000 0.798 205 S HN 0.604 nan 8.310 nan 0.000 0.488 206 I N 1.558 122.291 120.570 0.271 0.000 2.252 206 I HA -0.192 3.978 4.170 -0.000 0.000 0.245 206 I C 2.459 178.564 176.117 -0.020 0.000 1.102 206 I CA 1.377 62.787 61.300 0.184 0.000 1.385 206 I CB -0.195 37.864 38.000 0.098 0.000 1.064 206 I HN 0.217 nan 8.210 nan 0.000 0.414 207 R N 1.120 121.617 120.500 -0.005 0.000 2.080 207 R HA -0.246 4.094 4.340 -0.000 0.000 0.236 207 R C 2.074 178.369 176.300 -0.009 0.000 1.137 207 R CA 2.282 58.360 56.100 -0.036 0.000 0.943 207 R CB -0.484 29.805 30.300 -0.019 0.000 0.846 207 R HN 0.431 nan 8.270 nan 0.000 0.431 208 E N -0.623 119.605 120.200 0.047 0.000 2.118 208 E HA -0.148 4.202 4.350 -0.000 0.000 0.195 208 E C 1.940 178.587 176.600 0.079 0.000 0.992 208 E CA 1.197 57.635 56.400 0.065 0.000 0.804 208 E CB -0.255 29.499 29.700 0.090 0.000 0.741 208 E HN 0.683 nan 8.360 nan 0.000 0.458 209 G N 0.604 109.478 108.800 0.123 0.000 2.408 209 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.217 209 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.217 209 G C 1.513 176.365 174.900 -0.081 0.000 1.150 209 G CA 0.546 45.704 45.100 0.097 0.000 0.776 209 G HN 0.100 nan 8.290 nan 0.000 0.542 210 M N -0.183 119.332 119.600 -0.142 0.000 2.132 210 M HA 0.147 4.627 4.480 -0.000 0.000 0.263 210 M C 2.267 178.519 176.300 -0.079 0.000 1.065 210 M CA 1.005 56.213 55.300 -0.154 0.000 1.122 210 M CB -0.211 32.280 32.600 -0.183 0.000 1.365 210 M HN 0.104 nan 8.290 nan 0.000 0.411 211 L N -0.363 120.834 121.223 -0.044 0.000 2.610 211 L HA 0.025 4.365 4.340 -0.000 0.000 0.232 211 L C 2.442 179.313 176.870 0.003 0.000 1.149 211 L CA -0.095 54.733 54.840 -0.019 0.000 0.872 211 L CB -0.629 41.425 42.059 -0.009 0.000 0.992 211 L HN 0.240 nan 8.230 nan 0.000 0.447 212 A N -0.840 121.989 122.820 0.014 0.000 2.119 212 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 212 A C 0.913 178.511 177.584 0.024 0.000 1.153 212 A CA 0.692 52.750 52.037 0.035 0.000 0.692 212 A CB -0.166 18.874 19.000 0.066 0.000 0.799 212 A HN 0.319 nan 8.150 nan 0.000 0.458 213 Q N -0.855 118.947 119.800 0.004 0.000 2.271 213 Q HA 0.406 4.746 4.340 -0.000 0.000 0.258 213 Q C -1.969 174.027 176.000 -0.007 0.000 0.936 213 Q CA -2.208 53.594 55.803 -0.002 0.000 0.909 213 Q CB 1.352 30.081 28.738 -0.015 0.000 1.253 213 Q HN 0.044 nan 8.270 nan 0.000 0.440 214 P HA -0.184 nan 4.420 nan 0.000 0.216 214 P C 0.554 177.846 177.300 -0.014 0.000 1.150 214 P CA 1.240 64.337 63.100 -0.005 0.000 0.843 214 P CB 0.235 31.933 31.700 -0.003 0.000 0.787 215 L N -2.272 118.940 121.223 -0.018 0.000 2.353 215 L HA -0.028 4.312 4.340 -0.000 0.000 0.220 215 L C 1.671 178.519 176.870 -0.036 0.000 1.133 215 L CA 1.136 55.961 54.840 -0.026 0.000 0.798 215 L CB -1.219 40.825 42.059 -0.026 0.000 0.922 215 L HN 0.178 nan 8.230 nan 0.000 0.445 216 G N 0.922 109.699 108.800 -0.039 0.000 2.143 216 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.249 216 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.249 216 G C 0.278 175.131 174.900 -0.078 0.000 0.981 216 G CA 0.508 45.577 45.100 -0.052 0.000 0.665 216 G HN 0.564 nan 8.290 nan 0.000 0.528 217 R N -1.788 118.662 120.500 -0.083 0.000 2.764 217 R HA 0.827 5.167 4.340 -0.000 0.000 0.270 217 R C -0.194 176.037 176.300 -0.114 0.000 1.014 217 R CA -1.293 54.736 56.100 -0.118 0.000 0.904 217 R CB 0.856 31.091 30.300 -0.108 0.000 1.236 217 R HN 0.124 nan 8.270 nan 0.000 0.466 218 M N 0.679 120.185 119.600 -0.157 0.000 2.267 218 M HA 0.385 4.865 4.480 -0.000 0.000 0.303 218 M C 0.687 176.953 176.300 -0.056 0.000 1.164 218 M CA -0.413 54.810 55.300 -0.128 0.000 1.060 218 M CB 1.616 34.085 32.600 -0.219 0.000 1.455 218 M HN 0.884 nan 8.290 nan 0.000 0.483 219 G N 0.435 109.228 108.800 -0.011 0.000 2.528 219 G HA2 0.426 4.386 3.960 -0.000 0.000 0.289 219 G HA3 0.426 4.386 3.960 -0.000 0.000 0.289 219 G C -1.047 173.887 174.900 0.056 0.000 1.192 219 G CA -0.516 44.596 45.100 0.020 0.000 0.921 219 G HN 0.652 nan 8.290 nan 0.000 0.512 220 Q N 0.119 119.950 119.800 0.051 0.000 2.306 220 Q HA 0.242 4.582 4.340 -0.000 0.000 0.265 220 Q C -1.699 174.336 176.000 0.058 0.000 1.022 220 Q CA -1.794 54.049 55.803 0.067 0.000 0.853 220 Q CB 2.815 31.584 28.738 0.053 0.000 1.327 220 Q HN 0.203 nan 8.270 nan 0.000 0.449 221 P HA -0.237 nan 4.420 nan 0.000 0.216 221 P C 0.723 178.050 177.300 0.045 0.000 1.150 221 P CA 1.605 64.737 63.100 0.054 0.000 0.843 221 P CB 0.168 31.896 31.700 0.046 0.000 0.787 222 A N -0.068 122.773 122.820 0.035 0.000 1.978 222 A HA -0.250 4.070 4.320 -0.000 0.000 0.220 222 A C 2.101 179.692 177.584 0.011 0.000 1.170 222 A CA 1.738 53.786 52.037 0.019 0.000 0.636 222 A CB -1.123 17.885 19.000 0.014 0.000 0.810 222 A HN 0.237 nan 8.150 nan 0.000 0.448 223 E N -0.447 119.764 120.200 0.019 0.000 2.107 223 E HA -0.069 4.281 4.350 -0.000 0.000 0.191 223 E C 1.911 178.526 176.600 0.025 0.000 0.982 223 E CA 1.040 57.448 56.400 0.013 0.000 0.809 223 E CB -0.178 29.530 29.700 0.014 0.000 0.756 223 E HN 0.445 nan 8.360 nan 0.000 0.459 224 V N 0.916 120.855 119.914 0.042 0.000 2.427 224 V HA -0.166 3.954 4.120 -0.000 0.000 0.248 224 V C 2.365 178.491 176.094 0.052 0.000 1.051 224 V CA 1.878 64.213 62.300 0.059 0.000 1.048 224 V CB -1.023 30.845 31.823 0.075 0.000 0.666 224 V HN 0.375 nan 8.190 nan 0.000 0.456 225 G N -0.061 108.759 108.800 0.033 0.000 2.418 225 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.217 225 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.217 225 G C 1.781 176.626 174.900 -0.092 0.000 1.158 225 G CA 1.101 46.197 45.100 -0.006 0.000 0.771 225 G HN 0.605 nan 8.290 nan 0.000 0.545 226 A N 1.243 124.029 122.820 -0.058 0.000 1.908 226 A HA 0.217 4.537 4.320 -0.000 0.000 0.218 226 A C 2.833 180.415 177.584 -0.002 0.000 1.181 226 A CA 2.366 54.367 52.037 -0.061 0.000 0.627 226 A CB -0.851 18.126 19.000 -0.039 0.000 0.818 226 A HN 0.847 nan 8.150 nan 0.000 0.445 227 A N -0.247 122.600 122.820 0.044 0.000 1.940 227 A HA 0.132 4.452 4.320 -0.000 0.000 0.219 227 A C 2.481 180.156 177.584 0.151 0.000 1.176 227 A CA 2.173 54.293 52.037 0.138 0.000 0.631 227 A CB -0.928 18.141 19.000 0.114 0.000 0.814 227 A HN 1.051 nan 8.150 nan 0.000 0.446 228 A N -0.728 122.134 122.820 0.069 0.000 1.898 228 A HA 0.055 4.375 4.320 -0.000 0.000 0.216 228 A C 2.213 179.798 177.584 0.000 0.000 1.181 228 A CA 1.602 53.704 52.037 0.108 0.000 0.620 228 A CB -0.881 18.262 19.000 0.238 0.000 0.819 228 A HN 0.366 nan 8.150 nan 0.000 0.442 229 V N -0.750 118.938 119.914 -0.378 0.000 2.343 229 V HA -0.242 3.878 4.120 -0.000 0.000 0.247 229 V C 2.286 178.347 176.094 -0.055 0.000 1.051 229 V CA 2.144 64.146 62.300 -0.497 0.000 1.036 229 V CB -0.972 30.523 31.823 -0.546 0.000 0.654 229 V HN 0.658 nan 8.190 nan 0.000 0.451 230 F N 0.558 120.448 119.950 -0.101 0.000 2.069 230 F HA -0.201 4.326 4.527 -0.000 0.000 0.298 230 F C 2.073 177.885 175.800 0.020 0.000 1.113 230 F CA 1.681 59.664 58.000 -0.029 0.000 1.214 230 F CB -0.612 38.374 39.000 -0.023 0.000 0.978 230 F HN 0.031 nan 8.300 nan 0.000 0.474 231 L N 0.036 121.068 121.223 -0.319 0.000 2.012 231 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 231 L C 2.810 179.574 176.870 -0.176 0.000 1.073 231 L CA 1.491 56.117 54.840 -0.357 0.000 0.748 231 L CB -1.237 40.764 42.059 -0.097 0.000 0.891 231 L HN 0.332 nan 8.230 nan 0.000 0.431 232 A N -0.366 122.462 122.820 0.014 0.000 1.898 232 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 232 A C 2.425 180.038 177.584 0.048 0.000 1.181 232 A CA 2.068 54.167 52.037 0.102 0.000 0.620 232 A CB -0.467 18.748 19.000 0.359 0.000 0.819 232 A HN 0.536 nan 8.150 nan 0.000 0.442 233 S N -1.799 113.922 115.700 0.035 0.000 2.497 233 S HA 0.158 4.628 4.470 -0.000 0.000 0.218 233 S C 1.190 175.803 174.600 0.022 0.000 1.023 233 S CA 0.664 58.891 58.200 0.046 0.000 0.913 233 S CB 0.069 63.311 63.200 0.070 0.000 0.800 233 S HN 0.616 nan 8.310 nan 0.000 0.505 234 E N 0.461 120.645 120.200 -0.027 0.000 2.603 234 E HA 0.352 4.702 4.350 -0.000 0.000 0.224 234 E C 0.327 176.881 176.600 -0.077 0.000 0.896 234 E CA 0.316 56.731 56.400 0.025 0.000 1.224 234 E CB 0.879 30.717 29.700 0.230 0.000 1.206 234 E HN 0.480 nan 8.360 nan 0.000 0.576 235 A N 1.941 124.543 122.820 -0.363 0.000 3.117 235 A HA 0.109 4.429 4.320 -0.000 0.000 0.255 235 A C 0.693 178.207 177.584 -0.116 0.000 1.583 235 A CA -0.269 51.540 52.037 -0.381 0.000 1.234 235 A CB -0.542 18.002 19.000 -0.760 0.000 1.076 235 A HN 0.067 nan 8.150 nan 0.000 0.653 236 N N -0.297 118.400 118.700 -0.005 0.000 2.512 236 N HA -0.079 4.661 4.740 -0.000 0.000 0.183 236 N C 0.353 175.951 175.510 0.146 0.000 1.073 236 N CA 0.896 53.976 53.050 0.050 0.000 0.911 236 N CB -0.124 38.398 38.487 0.058 0.000 0.964 236 N HN 0.630 nan 8.380 nan 0.000 0.447 237 F N 0.729 120.665 119.950 -0.023 0.000 2.647 237 F HA 0.307 4.834 4.527 0.000 0.000 0.300 237 F C -0.295 175.498 175.800 -0.011 0.000 1.106 237 F CA -1.104 56.891 58.000 -0.008 0.000 1.313 237 F CB 0.105 39.110 39.000 0.007 0.000 1.007 237 F HN -0.223 nan 8.300 nan 0.000 0.536 238 C N 0.449 119.712 119.300 -0.062 0.000 2.298 238 C HA 0.694 5.154 4.460 -0.000 0.000 0.323 238 C C 0.255 175.172 174.990 -0.122 0.000 1.284 238 C CA -0.408 58.533 59.018 -0.127 0.000 1.577 238 C CB 0.587 28.275 27.740 -0.087 0.000 2.249 238 C HN 0.420 nan 8.230 nan 0.000 0.497 239 T N 0.839 115.308 114.554 -0.141 0.000 2.956 239 T HA 0.569 4.919 4.350 -0.000 0.000 0.312 239 T C 0.532 175.183 174.700 -0.081 0.000 1.151 239 T CA 0.864 62.907 62.100 -0.095 0.000 1.024 239 T CB 1.163 69.978 68.868 -0.089 0.000 1.140 239 T HN 1.605 nan 8.240 nan 0.000 0.473 240 G N 3.221 111.992 108.800 -0.048 0.000 2.168 240 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.257 240 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.257 240 G C 0.323 175.206 174.900 -0.028 0.000 0.997 240 G CA 0.633 45.712 45.100 -0.034 0.000 0.708 240 G HN 1.247 nan 8.290 nan 0.000 0.520 241 I N -2.415 118.139 120.570 -0.027 0.000 2.713 241 I HA 0.789 4.959 4.170 -0.000 0.000 0.300 241 I C 0.081 176.203 176.117 0.008 0.000 1.009 241 I CA -0.976 60.319 61.300 -0.009 0.000 1.305 241 I CB 1.560 39.559 38.000 -0.002 0.000 1.430 241 I HN 0.111 nan 8.210 nan 0.000 0.546 242 E N 5.046 125.257 120.200 0.018 0.000 2.101 242 E HA 0.307 4.657 4.350 -0.000 0.000 0.260 242 E C -1.549 175.076 176.600 0.043 0.000 0.897 242 E CA -0.896 55.520 56.400 0.028 0.000 0.744 242 E CB 1.414 31.127 29.700 0.022 0.000 1.140 242 E HN 0.653 nan 8.360 nan 0.000 0.419 243 L N 6.385 127.643 121.223 0.058 0.000 2.261 243 L HA 0.326 4.666 4.340 -0.000 0.000 0.289 243 L C -1.207 175.705 176.870 0.070 0.000 1.059 243 L CA -0.204 54.683 54.840 0.079 0.000 0.816 243 L CB 0.614 42.742 42.059 0.115 0.000 1.191 243 L HN 0.633 nan 8.230 nan 0.000 0.431 244 L N 6.160 127.418 121.223 0.059 0.000 2.313 244 L HA 0.326 4.666 4.340 -0.000 0.000 0.282 244 L C -0.234 176.666 176.870 0.051 0.000 1.092 244 L CA -0.490 54.381 54.840 0.052 0.000 0.831 244 L CB 1.076 43.159 42.059 0.040 0.000 1.159 244 L HN 0.342 nan 8.230 nan 0.000 0.442 245 V N 2.432 122.380 119.914 0.056 0.000 2.271 245 V HA 0.143 4.263 4.120 -0.000 0.000 0.259 245 V C 0.709 176.834 176.094 0.051 0.000 1.030 245 V CA 0.048 62.379 62.300 0.051 0.000 0.957 245 V CB 0.613 32.472 31.823 0.060 0.000 1.186 245 V HN 0.965 nan 8.190 nan 0.000 0.471 246 T N -1.981 112.597 114.554 0.041 0.000 3.087 246 T HA 0.267 4.617 4.350 -0.000 0.000 0.283 246 T C 1.395 176.112 174.700 0.028 0.000 0.956 246 T CA 0.750 62.876 62.100 0.044 0.000 0.894 246 T CB 0.550 69.447 68.868 0.048 0.000 1.160 246 T HN 1.210 nan 8.240 nan 0.000 0.532 247 G N 1.163 109.972 108.800 0.016 0.000 2.258 247 G HA2 0.110 4.070 3.960 -0.000 0.000 0.274 247 G HA3 0.110 4.070 3.960 -0.000 0.000 0.274 247 G C 1.236 176.137 174.900 0.003 0.000 1.021 247 G CA 0.589 45.691 45.100 0.003 0.000 0.798 247 G HN 1.929 nan 8.290 nan 0.000 0.507 248 G N -1.807 106.998 108.800 0.008 0.000 2.136 248 G HA2 0.093 4.053 3.960 -0.000 0.000 0.242 248 G HA3 0.093 4.053 3.960 -0.000 0.000 0.242 248 G C 1.514 176.419 174.900 0.008 0.000 0.989 248 G CA 1.175 46.277 45.100 0.004 0.000 0.682 248 G HN 2.057 nan 8.290 nan 0.000 0.522 249 A N 0.614 123.445 122.820 0.018 0.000 1.978 249 A HA 0.020 4.340 4.320 -0.000 0.000 0.220 249 A C 2.150 179.748 177.584 0.022 0.000 1.170 249 A CA 2.176 54.229 52.037 0.026 0.000 0.636 249 A CB -0.226 18.800 19.000 0.044 0.000 0.810 249 A HN 1.015 nan 8.150 nan 0.000 0.448 250 E N 0.327 120.537 120.200 0.017 0.000 2.482 250 E HA 0.012 4.362 4.350 -0.000 0.000 0.196 250 E C 0.144 176.734 176.600 -0.017 0.000 1.047 250 E CA 0.041 56.445 56.400 0.007 0.000 0.869 250 E CB -0.435 29.271 29.700 0.011 0.000 0.836 250 E HN 0.589 nan 8.360 nan 0.000 0.520 251 L N 0.947 122.159 121.223 -0.019 0.000 2.334 251 L HA 0.508 4.848 4.340 -0.000 0.000 0.277 251 L C 0.933 177.767 176.870 -0.059 0.000 1.075 251 L CA 0.182 54.997 54.840 -0.041 0.000 0.804 251 L CB 1.435 43.478 42.059 -0.027 0.000 1.174 251 L HN 0.251 nan 8.230 nan 0.000 0.438 252 G N 1.281 110.009 108.800 -0.120 0.000 2.855 252 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.352 252 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.352 252 G C -0.973 173.822 174.900 -0.175 0.000 1.415 252 G CA -0.654 44.348 45.100 -0.162 0.000 0.871 252 G HN 0.407 nan 8.290 nan 0.000 0.543 253 Y N 0.465 120.772 120.300 0.011 0.000 2.301 253 Y HA 0.527 5.077 4.550 -0.000 0.000 0.328 253 Y C 1.393 177.300 175.900 0.013 0.000 1.242 253 Y CA 1.023 59.130 58.100 0.012 0.000 1.323 253 Y CB 1.384 39.850 38.460 0.010 0.000 1.266 253 Y HN 1.000 nan 8.280 nan 0.000 0.527 254 G N -0.504 108.415 108.800 0.199 0.000 3.085 254 G HA2 0.459 4.419 3.960 -0.000 0.000 0.264 254 G HA3 0.459 4.419 3.960 -0.000 0.000 0.264 254 G C -1.844 173.110 174.900 0.090 0.000 1.206 254 G CA -0.833 44.334 45.100 0.111 0.000 0.809 254 G HN 0.648 nan 8.290 nan 0.000 0.592 255 C N 1.104 120.443 119.300 0.065 0.000 2.291 255 C HA 0.647 5.107 4.460 -0.000 0.000 0.322 255 C C 0.657 175.677 174.990 0.050 0.000 1.205 255 C CA -1.027 58.021 59.018 0.049 0.000 1.495 255 C CB 0.802 28.564 27.740 0.038 0.000 2.127 255 C HN 0.602 nan 8.230 nan 0.000 0.452 256 K N 0.813 121.243 120.400 0.050 0.000 2.380 256 K HA 0.364 4.684 4.320 -0.000 0.000 0.198 256 K C 0.653 177.275 176.600 0.037 0.000 1.070 256 K CA 0.280 56.595 56.287 0.048 0.000 1.040 256 K CB 0.743 33.278 32.500 0.059 0.000 0.903 256 K HN 0.730 nan 8.250 nan 0.000 0.549 257 A N 0.000 122.838 122.820 0.030 0.000 2.254 257 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 257 A CA 0.000 52.050 52.037 0.022 0.000 0.836 257 A CB 0.000 19.011 19.000 0.018 0.000 0.831 257 A HN 0.000 nan 8.150 nan 0.000 0.486