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 2jjy_1_D DATA FIRST_RESID 2 DATA SEQUENCE GFLAGKKILI TGLLSNKSIA YGIAKAMHRE GAELAFTYVG QFKDRVEKLC DATA SEQUENCE AEFNPAAVLP CDVISDQEIK DLFVELGKVW DGLDAIVHSI AFAPRDQLEG DATA SEQUENCE NFIDCVTREG FSIAHDISAY SFAALAKEGR SMMKNRNASM VALTYIGAEK DATA SEQUENCE AMPSYNTMGV AKASLEATVR YTALALGEDG IKVNAVSAGP IXXXXXXXXX DATA SEQUENCE XXXKMLDYNA MVSPLKKNVD IMEVGNTVAF LCSDMATGIT GEVVHVDAGY DATA SEQUENCE HCVSMGNVL 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 2 G C 0.000 174.848 174.900 -0.086 0.000 0.946 2 G CA 0.000 45.011 45.100 -0.149 0.000 0.502 3 F N -0.308 119.644 119.950 0.003 0.000 2.795 3 F HA 0.447 4.980 4.527 0.010 0.000 0.303 3 F C 0.880 176.672 175.800 -0.014 0.000 1.186 3 F CA -0.236 57.767 58.000 0.005 0.000 1.415 3 F CB -0.105 38.916 39.000 0.035 0.000 1.106 3 F HN 0.173 nan 8.300 nan 0.000 0.558 4 L N 0.719 121.886 121.223 -0.093 0.000 3.229 4 L HA 0.499 4.845 4.340 0.010 0.000 0.286 4 L C 0.977 177.801 176.870 -0.077 0.000 1.239 4 L CA -0.587 54.225 54.840 -0.048 0.000 1.035 4 L CB -0.080 41.909 42.059 -0.117 0.000 1.408 4 L HN 0.157 nan 8.230 nan 0.000 0.593 5 A N 0.348 123.127 122.820 -0.068 0.000 2.573 5 A HA 0.338 4.664 4.320 0.010 0.000 0.250 5 A C 1.536 179.078 177.584 -0.070 0.000 1.049 5 A CA 1.148 53.143 52.037 -0.070 0.000 0.767 5 A CB -0.331 18.639 19.000 -0.050 0.000 0.965 5 A HN 0.727 nan 8.150 nan 0.000 0.514 6 G N 2.083 110.833 108.800 -0.083 0.000 2.267 6 G HA2 -0.278 3.688 3.960 0.010 0.000 0.257 6 G HA3 -0.278 3.688 3.960 0.010 0.000 0.257 6 G C 0.459 175.270 174.900 -0.148 0.000 0.998 6 G CA 0.715 45.757 45.100 -0.096 0.000 0.620 6 G HN 0.888 nan 8.290 nan 0.000 0.529 7 K N 0.903 121.218 120.400 -0.143 0.000 2.485 7 K HA 0.292 4.618 4.320 0.010 0.000 0.277 7 K C 0.134 176.557 176.600 -0.296 0.000 0.990 7 K CA 0.452 56.627 56.287 -0.187 0.000 0.994 7 K CB 0.417 32.843 32.500 -0.124 0.000 0.906 7 K HN 0.242 nan 8.250 nan 0.000 0.488 8 K N 3.276 123.402 120.400 -0.457 0.000 2.281 8 K HA 0.356 4.682 4.320 0.010 0.000 0.272 8 K C -0.488 175.789 176.600 -0.538 0.000 1.048 8 K CA -0.172 55.597 56.287 -0.863 0.000 0.898 8 K CB 0.745 32.283 32.500 -1.603 0.000 1.128 8 K HN 0.369 nan 8.250 nan 0.000 0.460 9 I N 3.544 123.961 120.570 -0.255 0.000 2.509 9 I HA 0.261 4.437 4.170 0.010 0.000 0.293 9 I C -1.139 175.045 176.117 0.111 0.000 1.020 9 I CA -1.270 60.007 61.300 -0.038 0.000 1.088 9 I CB 1.685 39.645 38.000 -0.067 0.000 1.267 9 I HN 0.335 nan 8.210 nan 0.000 0.430 10 L N 8.025 129.302 121.223 0.090 0.000 2.265 10 L HA 0.568 4.914 4.340 0.010 0.000 0.289 10 L C -0.882 175.920 176.870 -0.114 0.000 1.033 10 L CA 0.039 54.879 54.840 0.001 0.000 0.814 10 L CB 0.695 42.785 42.059 0.052 0.000 1.203 10 L HN 0.389 nan 8.230 nan 0.000 0.423 11 I N 5.084 125.473 120.570 -0.301 0.000 2.328 11 I HA 0.301 4.476 4.170 0.010 0.000 0.287 11 I C 0.347 176.404 176.117 -0.099 0.000 1.012 11 I CA -0.462 60.700 61.300 -0.229 0.000 1.195 11 I CB 1.588 39.382 38.000 -0.344 0.000 1.350 11 I HN 0.708 nan 8.210 nan 0.000 0.464 12 T N 1.338 115.881 114.554 -0.019 0.000 2.918 12 T HA 0.598 4.954 4.350 0.010 0.000 0.283 12 T C 0.973 175.698 174.700 0.042 0.000 1.001 12 T CA 0.166 62.271 62.100 0.009 0.000 1.041 12 T CB 1.743 70.586 68.868 -0.041 0.000 1.028 12 T HN 0.982 nan 8.240 nan 0.000 0.511 13 G N 0.342 109.175 108.800 0.055 0.000 2.157 13 G HA2 -0.179 3.787 3.960 0.010 0.000 0.239 13 G HA3 -0.179 3.787 3.960 0.010 0.000 0.239 13 G C -0.169 174.782 174.900 0.084 0.000 0.982 13 G CA -0.059 45.070 45.100 0.049 0.000 0.650 13 G HN 1.021 nan 8.290 nan 0.000 0.527 14 L N 0.784 122.094 121.223 0.145 0.000 2.385 14 L HA 0.705 5.051 4.340 0.010 0.000 0.281 14 L C 1.162 178.062 176.870 0.049 0.000 1.106 14 L CA -0.139 54.787 54.840 0.144 0.000 0.856 14 L CB 1.058 43.254 42.059 0.228 0.000 1.186 14 L HN 0.147 nan 8.230 nan 0.000 0.453 15 L N 3.406 124.618 121.223 -0.019 0.000 2.624 15 L HA 0.448 4.794 4.340 0.010 0.000 0.222 15 L C 0.602 177.373 176.870 -0.165 0.000 1.046 15 L CA 1.009 55.763 54.840 -0.144 0.000 0.872 15 L CB 0.245 42.180 42.059 -0.206 0.000 1.190 15 L HN 0.748 nan 8.230 nan 0.000 0.487 16 S N -2.431 113.196 115.700 -0.121 0.000 2.685 16 S HA 0.257 4.733 4.470 0.010 0.000 0.282 16 S C 0.641 175.089 174.600 -0.254 0.000 1.159 16 S CA -0.108 57.990 58.200 -0.169 0.000 0.833 16 S CB 0.652 63.757 63.200 -0.159 0.000 1.151 16 S HN 0.078 nan 8.310 nan 0.000 0.485 17 N N 0.733 119.212 118.700 -0.369 0.000 2.187 17 N HA -0.152 4.594 4.740 0.010 0.000 0.194 17 N C 0.974 176.177 175.510 -0.512 0.000 1.002 17 N CA 1.884 54.565 53.050 -0.614 0.000 0.882 17 N CB -0.432 37.841 38.487 -0.357 0.000 1.003 17 N HN 0.683 nan 8.380 nan 0.000 0.443 18 K N -0.859 119.406 120.400 -0.225 0.000 2.374 18 K HA 0.239 4.565 4.320 0.010 0.000 0.202 18 K C -0.095 176.505 176.600 -0.000 0.000 1.040 18 K CA -0.214 56.024 56.287 -0.082 0.000 1.085 18 K CB 0.587 33.048 32.500 -0.064 0.000 0.873 18 K HN -0.068 nan 8.250 nan 0.000 0.539 19 S N 1.418 117.123 115.700 0.009 0.000 2.552 19 S HA 0.037 4.513 4.470 0.010 0.000 0.289 19 S C 1.511 176.187 174.600 0.128 0.000 1.304 19 S CA -0.171 58.066 58.200 0.063 0.000 1.063 19 S CB 0.328 63.570 63.200 0.071 0.000 0.848 19 S HN 0.159 nan 8.310 nan 0.000 0.499 20 I N 2.967 123.592 120.570 0.092 0.000 2.113 20 I HA -0.339 3.837 4.170 0.010 0.000 0.242 20 I C 2.587 178.777 176.117 0.121 0.000 1.064 20 I CA 1.710 63.070 61.300 0.099 0.000 1.320 20 I CB -0.624 37.420 38.000 0.074 0.000 1.028 20 I HN 0.826 nan 8.210 nan 0.000 0.406 21 A N -0.116 122.774 122.820 0.116 0.000 2.009 21 A HA -0.331 3.995 4.320 0.010 0.000 0.222 21 A C 2.241 179.919 177.584 0.158 0.000 1.175 21 A CA 2.178 54.290 52.037 0.125 0.000 0.651 21 A CB -1.160 17.921 19.000 0.133 0.000 0.815 21 A HN 0.594 nan 8.150 nan 0.000 0.459 22 Y N 0.367 120.707 120.300 0.066 0.000 2.133 22 Y HA -0.000 4.555 4.550 0.009 0.000 0.287 22 Y C 2.562 178.510 175.900 0.081 0.000 1.134 22 Y CA 1.589 59.743 58.100 0.090 0.000 1.133 22 Y CB -0.945 37.576 38.460 0.100 0.000 0.987 22 Y HN 0.234 nan 8.280 nan 0.000 0.502 23 G N 0.700 109.586 108.800 0.144 0.000 2.505 23 G HA2 -0.299 3.667 3.960 0.010 0.000 0.220 23 G HA3 -0.299 3.667 3.960 0.010 0.000 0.220 23 G C 1.704 176.595 174.900 -0.016 0.000 1.145 23 G CA 1.588 46.719 45.100 0.051 0.000 0.761 23 G HN 0.514 nan 8.290 nan 0.000 0.571 24 I N 1.330 121.901 120.570 0.000 0.000 2.113 24 I HA -0.184 3.992 4.170 0.010 0.000 0.238 24 I C 3.362 179.409 176.117 -0.116 0.000 1.070 24 I CA 1.067 62.355 61.300 -0.019 0.000 1.332 24 I CB -0.601 37.407 38.000 0.013 0.000 1.044 24 I HN 0.249 nan 8.210 nan 0.000 0.402 25 A N 0.933 123.619 122.820 -0.223 0.000 1.884 25 A HA -0.333 3.993 4.320 0.010 0.000 0.219 25 A C 2.338 179.623 177.584 -0.498 0.000 1.197 25 A CA 2.503 54.226 52.037 -0.524 0.000 0.637 25 A CB -0.757 17.644 19.000 -0.998 0.000 0.827 25 A HN 0.324 nan 8.150 nan 0.000 0.450 26 K N -0.698 119.485 120.400 -0.361 0.000 2.020 26 K HA -0.123 4.203 4.320 0.010 0.000 0.212 26 K C 2.266 178.869 176.600 0.006 0.000 1.050 26 K CA 1.540 57.803 56.287 -0.040 0.000 0.929 26 K CB -0.417 32.028 32.500 -0.092 0.000 0.714 26 K HN 0.450 nan 8.250 nan 0.000 0.443 27 A N 0.653 123.456 122.820 -0.028 0.000 1.865 27 A HA -0.247 4.079 4.320 0.010 0.000 0.217 27 A C 2.187 179.742 177.584 -0.048 0.000 1.191 27 A CA 2.133 54.166 52.037 -0.007 0.000 0.623 27 A CB -0.596 18.423 19.000 0.031 0.000 0.826 27 A HN 0.315 nan 8.150 nan 0.000 0.444 28 M N -1.750 117.815 119.600 -0.058 0.000 2.080 28 M HA -0.190 4.296 4.480 0.010 0.000 0.260 28 M C 2.300 178.573 176.300 -0.044 0.000 1.068 28 M CA 1.955 57.208 55.300 -0.077 0.000 1.109 28 M CB -0.635 31.920 32.600 -0.075 0.000 1.342 28 M HN 0.674 nan 8.290 nan 0.000 0.405 29 H N 0.291 119.321 119.070 -0.067 0.000 2.352 29 H HA -0.192 4.370 4.556 0.010 0.000 0.299 29 H C 2.226 177.552 175.328 -0.004 0.000 1.097 29 H CA 1.925 57.992 56.048 0.032 0.000 1.311 29 H CB -0.040 29.857 29.762 0.225 0.000 1.377 29 H HN 0.325 nan 8.280 nan 0.000 0.504 30 R N 0.451 120.947 120.500 -0.007 0.000 2.073 30 R HA -0.100 4.246 4.340 0.010 0.000 0.234 30 R C 1.389 177.572 176.300 -0.194 0.000 1.134 30 R CA 1.547 57.597 56.100 -0.084 0.000 0.952 30 R CB 0.095 30.374 30.300 -0.034 0.000 0.850 30 R HN 0.293 nan 8.270 nan 0.000 0.433 31 E N -0.329 119.707 120.200 -0.273 0.000 2.463 31 E HA 0.043 4.399 4.350 0.010 0.000 0.191 31 E C 0.645 177.074 176.600 -0.285 0.000 1.083 31 E CA 0.715 56.865 56.400 -0.417 0.000 0.872 31 E CB 0.283 29.472 29.700 -0.853 0.000 0.966 31 E HN 0.635 nan 8.360 nan 0.000 0.491 32 G N 1.230 109.890 108.800 -0.233 0.000 2.198 32 G HA2 -0.319 3.647 3.960 0.010 0.000 0.260 32 G HA3 -0.319 3.647 3.960 0.010 0.000 0.260 32 G C 0.628 175.445 174.900 -0.137 0.000 1.025 32 G CA 0.359 45.340 45.100 -0.198 0.000 0.769 32 G HN 0.543 nan 8.290 nan 0.000 0.507 33 A N -0.833 121.915 122.820 -0.120 0.000 2.281 33 A HA 0.636 4.961 4.320 0.010 0.000 0.271 33 A C 0.586 178.154 177.584 -0.027 0.000 1.196 33 A CA 0.292 52.278 52.037 -0.084 0.000 0.807 33 A CB 0.400 19.352 19.000 -0.081 0.000 1.138 33 A HN 0.474 nan 8.150 nan 0.000 0.506 34 E N -0.513 119.669 120.200 -0.031 0.000 2.199 34 E HA 0.549 4.905 4.350 0.010 0.000 0.265 34 E C -1.563 175.153 176.600 0.193 0.000 0.882 34 E CA -0.245 56.203 56.400 0.080 0.000 0.759 34 E CB 1.551 31.247 29.700 -0.007 0.000 1.148 34 E HN 0.501 nan 8.360 nan 0.000 0.412 35 L N 1.789 123.200 121.223 0.313 0.000 2.362 35 L HA 0.817 5.162 4.340 0.010 0.000 0.271 35 L C -0.470 176.474 176.870 0.124 0.000 1.002 35 L CA -0.792 54.153 54.840 0.175 0.000 0.818 35 L CB 1.931 44.034 42.059 0.074 0.000 1.298 35 L HN 0.541 nan 8.230 nan 0.000 0.420 36 A N 2.280 124.982 122.820 -0.197 0.000 2.498 36 A HA 0.910 5.236 4.320 0.010 0.000 0.298 36 A C -1.627 175.604 177.584 -0.589 0.000 1.075 36 A CA -0.360 51.504 52.037 -0.289 0.000 0.714 36 A CB 1.489 20.223 19.000 -0.443 0.000 1.299 36 A HN 0.482 nan 8.150 nan 0.000 0.407 37 F N 0.220 120.152 119.950 -0.029 0.000 2.578 37 F HA 0.622 5.155 4.527 0.010 0.000 0.311 37 F C 0.659 176.455 175.800 -0.007 0.000 1.094 37 F CA -0.207 57.798 58.000 0.009 0.000 0.923 37 F CB 2.853 41.894 39.000 0.069 0.000 1.230 37 F HN 0.639 nan 8.300 nan 0.000 0.450 38 T N -0.380 114.267 114.554 0.156 0.000 2.888 38 T HA 0.751 5.106 4.350 0.010 0.000 0.284 38 T C -1.090 173.697 174.700 0.145 0.000 1.017 38 T CA -0.643 61.469 62.100 0.021 0.000 1.022 38 T CB 1.581 70.396 68.868 -0.089 0.000 1.013 38 T HN 0.562 nan 8.240 nan 0.000 0.465 39 Y N 0.053 120.398 120.300 0.075 0.000 2.605 39 Y HA 0.825 5.381 4.550 0.010 0.000 0.343 39 Y C -1.016 174.944 175.900 0.099 0.000 1.036 39 Y CA -1.772 56.395 58.100 0.111 0.000 1.065 39 Y CB 1.213 39.751 38.460 0.129 0.000 1.288 39 Y HN 0.660 nan 8.280 nan 0.000 0.481 40 V N 2.692 122.819 119.914 0.355 0.000 2.628 40 V HA 0.848 4.974 4.120 0.010 0.000 0.306 40 V C 0.509 176.728 176.094 0.209 0.000 1.045 40 V CA 0.279 62.698 62.300 0.199 0.000 0.905 40 V CB 0.745 32.672 31.823 0.174 0.000 0.997 40 V HN 1.757 nan 8.190 nan 0.000 0.436 41 G N 5.603 114.434 108.800 0.052 0.000 2.611 41 G HA2 -0.304 3.662 3.960 0.010 0.000 0.301 41 G HA3 -0.304 3.662 3.960 0.010 0.000 0.301 41 G C 0.332 175.164 174.900 -0.113 0.000 1.233 41 G CA 0.682 45.725 45.100 -0.096 0.000 0.993 41 G HN 1.496 nan 8.290 nan 0.000 0.553 42 Q N 0.333 119.885 119.800 -0.414 0.000 2.242 42 Q HA 0.433 4.779 4.340 0.010 0.000 0.246 42 Q C 0.420 176.219 176.000 -0.335 0.000 0.883 42 Q CA 0.027 55.632 55.803 -0.330 0.000 0.984 42 Q CB 0.218 28.779 28.738 -0.295 0.000 1.096 42 Q HN 0.485 nan 8.270 nan 0.000 0.452 43 F N 0.878 120.815 119.950 -0.022 0.000 2.639 43 F HA 0.279 4.811 4.527 0.009 0.000 0.300 43 F C 1.830 177.431 175.800 -0.332 0.000 1.109 43 F CA -0.776 57.169 58.000 -0.090 0.000 1.335 43 F CB 0.121 39.124 39.000 0.005 0.000 1.014 43 F HN 0.064 nan 8.300 nan 0.000 0.537 44 K N 0.771 120.888 120.400 -0.472 0.000 2.001 44 K HA -0.245 4.081 4.320 0.010 0.000 0.214 44 K C 1.809 178.129 176.600 -0.466 0.000 1.050 44 K CA 2.136 57.788 56.287 -1.058 0.000 0.934 44 K CB -0.238 31.804 32.500 -0.764 0.000 0.718 44 K HN 0.105 nan 8.250 nan 0.000 0.443 45 D N 0.415 120.673 120.400 -0.238 0.000 2.205 45 D HA -0.239 4.407 4.640 0.010 0.000 0.190 45 D C 2.036 178.280 176.300 -0.094 0.000 1.002 45 D CA 1.492 55.415 54.000 -0.128 0.000 0.848 45 D CB -0.242 40.515 40.800 -0.071 0.000 0.975 45 D HN 0.224 nan 8.370 nan 0.000 0.449 46 R N -0.035 120.443 120.500 -0.037 0.000 2.134 46 R HA -0.205 4.140 4.340 0.010 0.000 0.248 46 R C 2.444 178.700 176.300 -0.075 0.000 1.143 46 R CA 2.388 58.465 56.100 -0.037 0.000 0.957 46 R CB -0.447 29.851 30.300 -0.004 0.000 0.867 46 R HN 0.310 nan 8.270 nan 0.000 0.441 47 V N -0.177 119.694 119.914 -0.073 0.000 2.488 47 V HA -0.129 3.997 4.120 0.010 0.000 0.246 47 V C 1.915 177.949 176.094 -0.101 0.000 1.046 47 V CA 1.822 64.080 62.300 -0.069 0.000 1.053 47 V CB -0.483 31.351 31.823 0.019 0.000 0.679 47 V HN 0.555 nan 8.190 nan 0.000 0.458 48 E N 0.855 120.993 120.200 -0.103 0.000 2.106 48 E HA -0.269 4.087 4.350 0.010 0.000 0.192 48 E C 2.237 178.780 176.600 -0.095 0.000 0.984 48 E CA 1.426 57.773 56.400 -0.088 0.000 0.806 48 E CB -0.477 29.180 29.700 -0.072 0.000 0.750 48 E HN 0.640 nan 8.360 nan 0.000 0.458 49 K N 0.976 121.320 120.400 -0.093 0.000 2.020 49 K HA -0.164 4.161 4.320 0.010 0.000 0.212 49 K C 2.249 178.784 176.600 -0.109 0.000 1.050 49 K CA 1.497 57.729 56.287 -0.091 0.000 0.929 49 K CB -0.200 32.251 32.500 -0.081 0.000 0.714 49 K HN 0.190 nan 8.250 nan 0.000 0.443 50 L N 0.629 121.786 121.223 -0.110 0.000 2.046 50 L HA -0.192 4.154 4.340 0.010 0.000 0.208 50 L C 2.375 179.180 176.870 -0.107 0.000 1.077 50 L CA 1.595 56.377 54.840 -0.096 0.000 0.747 50 L CB -0.185 41.829 42.059 -0.074 0.000 0.896 50 L HN 0.536 nan 8.230 nan 0.000 0.432 51 C N -2.667 116.525 119.300 -0.180 0.000 2.754 51 C HA 0.459 4.925 4.460 0.010 0.000 0.276 51 C C 2.605 177.481 174.990 -0.191 0.000 1.264 51 C CA -0.570 58.322 59.018 -0.210 0.000 1.700 51 C CB -0.996 26.244 27.740 -0.834 0.000 1.885 51 C HN 0.432 nan 8.230 nan 0.000 0.607 52 A N 2.866 125.570 122.820 -0.193 0.000 1.927 52 A HA -0.259 4.067 4.320 0.010 0.000 0.220 52 A C 2.192 179.642 177.584 -0.223 0.000 1.185 52 A CA 2.230 54.176 52.037 -0.151 0.000 0.639 52 A CB -0.782 18.142 19.000 -0.127 0.000 0.820 52 A HN 0.877 nan 8.150 nan 0.000 0.451 53 E N -1.292 118.644 120.200 -0.440 0.000 2.401 53 E HA -0.106 4.250 4.350 0.010 0.000 0.199 53 E C 1.082 177.258 176.600 -0.707 0.000 1.023 53 E CA 1.010 57.068 56.400 -0.570 0.000 0.859 53 E CB -0.471 28.804 29.700 -0.708 0.000 0.780 53 E HN 0.744 nan 8.360 nan 0.000 0.523 54 F N 1.027 120.806 119.950 -0.284 0.000 2.727 54 F HA 0.207 4.740 4.527 0.010 0.000 0.302 54 F C 0.077 175.858 175.800 -0.033 0.000 1.097 54 F CA -0.653 57.131 58.000 -0.360 0.000 1.330 54 F CB 0.093 39.072 39.000 -0.036 0.000 1.084 54 F HN -0.182 nan 8.300 nan 0.000 0.578 55 N N 0.953 119.725 118.700 0.119 0.000 2.671 55 N HA -0.130 4.616 4.740 0.010 0.000 0.261 55 N C -2.665 172.987 175.510 0.236 0.000 1.053 55 N CA 0.285 53.435 53.050 0.166 0.000 0.732 55 N CB -1.285 37.321 38.487 0.199 0.000 0.887 55 N HN 0.184 nan 8.380 nan 0.000 0.546 56 P HA 0.155 nan 4.420 nan 0.000 0.271 56 P C 0.714 178.126 177.300 0.188 0.000 1.216 56 P CA -0.135 63.154 63.100 0.314 0.000 0.771 56 P CB 0.877 32.793 31.700 0.360 0.000 0.864 57 A N 3.110 126.028 122.820 0.164 0.000 1.969 57 A HA 0.274 4.600 4.320 0.010 0.000 0.218 57 A C 1.065 178.581 177.584 -0.114 0.000 1.169 57 A CA 1.689 53.747 52.037 0.034 0.000 0.635 57 A CB -0.554 18.470 19.000 0.040 0.000 0.810 57 A HN 0.785 nan 8.150 nan 0.000 0.445 58 A N -2.157 120.591 122.820 -0.120 0.000 2.604 58 A HA 0.570 4.896 4.320 0.010 0.000 0.295 58 A C -1.410 176.189 177.584 0.024 0.000 1.067 58 A CA -0.315 51.654 52.037 -0.113 0.000 0.683 58 A CB 1.108 19.938 19.000 -0.284 0.000 1.281 58 A HN 0.541 nan 8.150 nan 0.000 0.407 59 V N 2.029 121.986 119.914 0.070 0.000 2.380 59 V HA 0.531 4.656 4.120 0.010 0.000 0.286 59 V C -0.747 175.462 176.094 0.192 0.000 1.015 59 V CA -0.073 62.338 62.300 0.186 0.000 0.834 59 V CB 0.838 32.782 31.823 0.202 0.000 1.009 59 V HN 0.708 nan 8.190 nan 0.000 0.428 60 L N 7.083 128.349 121.223 0.071 0.000 2.381 60 L HA 0.624 4.970 4.340 0.010 0.000 0.268 60 L C -2.404 174.146 176.870 -0.535 0.000 0.997 60 L CA -1.946 52.818 54.840 -0.127 0.000 0.818 60 L CB 3.290 45.238 42.059 -0.185 0.000 1.310 60 L HN 0.363 nan 8.230 nan 0.000 0.416 61 P HA -0.002 nan 4.420 nan 0.000 0.268 61 P C -0.890 176.106 177.300 -0.507 0.000 1.204 61 P CA -0.221 62.246 63.100 -1.054 0.000 0.768 61 P CB 1.011 32.385 31.700 -0.543 0.000 0.842 62 C N 3.656 122.716 119.300 -0.401 0.000 3.102 62 C HA 0.231 4.697 4.460 0.010 0.000 0.363 62 C C -0.826 174.095 174.990 -0.116 0.000 1.048 62 C CA -0.547 58.348 59.018 -0.206 0.000 1.330 62 C CB -0.538 27.092 27.740 -0.184 0.000 1.771 62 C HN 0.557 nan 8.230 nan 0.000 0.526 63 D N 3.057 123.410 120.400 -0.080 0.000 2.411 63 D HA 0.222 4.868 4.640 0.010 0.000 0.225 63 D C 1.315 177.615 176.300 -0.000 0.000 1.156 63 D CA -0.177 53.804 54.000 -0.033 0.000 0.874 63 D CB 1.429 42.209 40.800 -0.033 0.000 1.034 63 D HN 0.625 nan 8.370 nan 0.000 0.502 64 V N 2.629 122.556 119.914 0.021 0.000 3.504 64 V HA -0.080 4.046 4.120 0.010 0.000 0.273 64 V C 1.494 177.648 176.094 0.100 0.000 1.228 64 V CA 0.451 62.790 62.300 0.065 0.000 1.189 64 V CB -0.902 30.973 31.823 0.085 0.000 0.881 64 V HN 0.485 nan 8.190 nan 0.000 0.529 65 I N 0.603 121.213 120.570 0.065 0.000 2.406 65 I HA 0.050 4.226 4.170 0.010 0.000 0.249 65 I C 1.547 177.708 176.117 0.073 0.000 1.122 65 I CA 1.274 62.615 61.300 0.069 0.000 1.431 65 I CB -0.501 37.513 38.000 0.024 0.000 1.087 65 I HN 0.579 nan 8.210 nan 0.000 0.424 66 S N 0.807 116.539 115.700 0.052 0.000 2.480 66 S HA 0.174 4.650 4.470 0.010 0.000 0.286 66 S C 0.657 175.296 174.600 0.065 0.000 1.180 66 S CA -0.587 57.641 58.200 0.045 0.000 1.075 66 S CB 1.322 64.533 63.200 0.018 0.000 0.996 66 S HN 0.083 nan 8.310 nan 0.000 0.487 67 D N 2.950 123.393 120.400 0.072 0.000 2.103 67 D HA -0.071 4.575 4.640 0.010 0.000 0.199 67 D C 1.806 178.142 176.300 0.060 0.000 0.978 67 D CA 1.082 55.132 54.000 0.083 0.000 0.829 67 D CB -0.292 40.558 40.800 0.084 0.000 0.981 67 D HN 0.759 nan 8.370 nan 0.000 0.464 68 Q N 0.486 120.311 119.800 0.041 0.000 2.135 68 Q HA -0.195 4.150 4.340 0.010 0.000 0.204 68 Q C 1.790 177.803 176.000 0.023 0.000 0.981 68 Q CA 1.234 57.054 55.803 0.030 0.000 0.856 68 Q CB 0.080 28.829 28.738 0.018 0.000 0.902 68 Q HN 0.369 nan 8.270 nan 0.000 0.425 69 E N -0.078 120.129 120.200 0.013 0.000 2.106 69 E HA -0.160 4.196 4.350 0.010 0.000 0.192 69 E C 1.994 178.590 176.600 -0.006 0.000 0.984 69 E CA 0.940 57.332 56.400 -0.014 0.000 0.806 69 E CB -0.013 29.667 29.700 -0.033 0.000 0.750 69 E HN 0.433 nan 8.360 nan 0.000 0.458 70 I N 0.872 121.465 120.570 0.039 0.000 2.315 70 I HA -0.249 3.927 4.170 0.010 0.000 0.248 70 I C 2.402 178.626 176.117 0.179 0.000 1.117 70 I CA 0.920 62.278 61.300 0.096 0.000 1.404 70 I CB -0.137 37.934 38.000 0.118 0.000 1.071 70 I HN 0.016 nan 8.210 nan 0.000 0.419 71 K N 0.945 121.420 120.400 0.125 0.000 1.977 71 K HA -0.232 4.094 4.320 0.010 0.000 0.218 71 K C 1.782 178.455 176.600 0.120 0.000 1.051 71 K CA 2.201 58.565 56.287 0.129 0.000 0.953 71 K CB -0.284 32.258 32.500 0.071 0.000 0.727 71 K HN 0.184 nan 8.250 nan 0.000 0.445 72 D N 1.196 121.625 120.400 0.048 0.000 2.172 72 D HA -0.224 4.422 4.640 0.010 0.000 0.196 72 D C 1.724 178.006 176.300 -0.030 0.000 0.999 72 D CA 0.664 54.669 54.000 0.009 0.000 0.856 72 D CB -0.374 40.415 40.800 -0.019 0.000 0.934 72 D HN 0.135 nan 8.370 nan 0.000 0.453 73 L N -0.204 120.970 121.223 -0.082 0.000 2.021 73 L HA -0.246 4.100 4.340 0.010 0.000 0.215 73 L C 1.938 178.612 176.870 -0.327 0.000 1.074 73 L CA 1.851 56.536 54.840 -0.258 0.000 0.760 73 L CB -0.638 41.195 42.059 -0.378 0.000 0.889 73 L HN 0.004 nan 8.230 nan 0.000 0.433 74 F N -1.211 118.713 119.950 -0.042 0.000 2.416 74 F HA -0.033 4.499 4.527 0.010 0.000 0.296 74 F C 2.390 178.177 175.800 -0.021 0.000 1.099 74 F CA 0.553 58.536 58.000 -0.027 0.000 1.427 74 F CB -0.544 38.446 39.000 -0.017 0.000 1.079 74 F HN -0.176 nan 8.300 nan 0.000 0.536 75 V N -0.203 119.790 119.914 0.131 0.000 2.427 75 V HA -0.200 3.926 4.120 0.010 0.000 0.248 75 V C 2.239 178.347 176.094 0.024 0.000 1.051 75 V CA 1.687 64.030 62.300 0.071 0.000 1.048 75 V CB -0.321 31.531 31.823 0.048 0.000 0.666 75 V HN 0.231 nan 8.190 nan 0.000 0.456 76 E N -0.509 119.678 120.200 -0.021 0.000 2.170 76 E HA -0.073 4.283 4.350 0.010 0.000 0.191 76 E C 2.036 178.577 176.600 -0.099 0.000 0.981 76 E CA 0.547 56.910 56.400 -0.061 0.000 0.830 76 E CB -0.235 29.413 29.700 -0.086 0.000 0.775 76 E HN 0.390 nan 8.360 nan 0.000 0.470 77 L N 0.795 121.942 121.223 -0.126 0.000 2.141 77 L HA 0.002 4.348 4.340 0.010 0.000 0.209 77 L C 2.060 178.905 176.870 -0.042 0.000 1.094 77 L CA 1.843 56.576 54.840 -0.178 0.000 0.763 77 L CB -0.922 41.026 42.059 -0.184 0.000 0.908 77 L HN 0.115 nan 8.230 nan 0.000 0.437 78 G N -1.371 107.458 108.800 0.048 0.000 2.559 78 G HA2 -0.207 3.759 3.960 0.010 0.000 0.216 78 G HA3 -0.207 3.759 3.960 0.010 0.000 0.216 78 G C 1.623 176.558 174.900 0.058 0.000 1.126 78 G CA 0.384 45.540 45.100 0.093 0.000 0.778 78 G HN 0.392 nan 8.290 nan 0.000 0.543 79 K N -0.387 120.020 120.400 0.012 0.000 2.418 79 K HA 0.172 4.498 4.320 0.010 0.000 0.195 79 K C 1.834 178.432 176.600 -0.002 0.000 1.035 79 K CA 0.185 56.474 56.287 0.005 0.000 1.003 79 K CB 0.508 33.000 32.500 -0.013 0.000 0.793 79 K HN 0.258 nan 8.250 nan 0.000 0.494 80 V N -0.778 119.111 119.914 -0.041 0.000 3.379 80 V HA 0.102 4.228 4.120 0.010 0.000 0.249 80 V C -0.069 176.094 176.094 0.115 0.000 1.184 80 V CA 0.107 62.357 62.300 -0.084 0.000 1.106 80 V CB 0.221 31.839 31.823 -0.342 0.000 0.826 80 V HN 0.232 nan 8.190 nan 0.000 0.465 81 W N 0.550 121.859 121.300 0.016 0.000 2.785 81 W HA 0.482 5.147 4.660 0.009 0.000 0.333 81 W C 0.633 177.163 176.519 0.018 0.000 1.062 81 W CA -1.739 55.616 57.345 0.016 0.000 1.233 81 W CB 1.115 30.584 29.460 0.015 0.000 1.413 81 W HN -0.024 nan 8.180 nan 0.000 0.489 82 D N 1.186 121.711 120.400 0.208 0.000 2.137 82 D HA -0.120 4.526 4.640 0.010 0.000 0.189 82 D C 1.045 177.404 176.300 0.097 0.000 0.998 82 D CA 2.131 56.191 54.000 0.100 0.000 0.839 82 D CB 0.121 40.939 40.800 0.030 0.000 0.962 82 D HN 0.477 nan 8.370 nan 0.000 0.446 83 G N -1.337 107.507 108.800 0.072 0.000 2.846 83 G HA2 0.500 4.466 3.960 0.010 0.000 0.299 83 G HA3 0.500 4.466 3.960 0.010 0.000 0.299 83 G C -1.890 173.039 174.900 0.048 0.000 1.242 83 G CA -0.399 44.741 45.100 0.067 0.000 0.800 83 G HN 0.188 nan 8.290 nan 0.000 0.538 84 L N -0.296 120.933 121.223 0.011 0.000 2.482 84 L HA 0.608 4.953 4.340 0.010 0.000 0.263 84 L C -0.342 176.489 176.870 -0.065 0.000 0.957 84 L CA -0.536 54.305 54.840 0.002 0.000 0.836 84 L CB 2.176 44.341 42.059 0.177 0.000 1.324 84 L HN 0.569 nan 8.230 nan 0.000 0.406 85 D N 2.380 122.700 120.400 -0.133 0.000 2.414 85 D HA 0.349 4.995 4.640 0.010 0.000 0.237 85 D C -0.111 176.152 176.300 -0.061 0.000 0.975 85 D CA 0.972 54.907 54.000 -0.109 0.000 0.917 85 D CB 0.927 41.636 40.800 -0.151 0.000 1.061 85 D HN 0.574 nan 8.370 nan 0.000 0.480 86 A N 0.353 123.145 122.820 -0.048 0.000 2.413 86 A HA 0.691 5.016 4.320 0.010 0.000 0.307 86 A C -1.000 176.604 177.584 0.033 0.000 1.087 86 A CA -0.490 51.541 52.037 -0.009 0.000 0.750 86 A CB 1.604 20.596 19.000 -0.013 0.000 1.296 86 A HN 0.065 nan 8.150 nan 0.000 0.423 87 I N 1.465 122.060 120.570 0.043 0.000 2.406 87 I HA 0.427 4.603 4.170 0.010 0.000 0.290 87 I C -0.820 175.353 176.117 0.093 0.000 0.999 87 I CA -0.817 60.523 61.300 0.068 0.000 1.124 87 I CB 1.973 40.012 38.000 0.065 0.000 1.289 87 I HN 0.309 nan 8.210 nan 0.000 0.441 88 V N 5.494 125.464 119.914 0.092 0.000 2.483 88 V HA 0.327 4.453 4.120 0.010 0.000 0.295 88 V C -0.310 175.895 176.094 0.184 0.000 1.035 88 V CA -0.551 61.828 62.300 0.132 0.000 0.896 88 V CB 1.624 33.485 31.823 0.063 0.000 0.986 88 V HN 0.629 nan 8.190 nan 0.000 0.447 89 H N 3.626 122.792 119.070 0.160 0.000 2.786 89 H HA 0.392 4.954 4.556 0.010 0.000 0.284 89 H C -0.808 174.603 175.328 0.138 0.000 1.104 89 H CA -0.110 56.053 56.048 0.192 0.000 1.339 89 H CB 1.537 31.544 29.762 0.408 0.000 1.427 89 H HN 0.562 nan 8.280 nan 0.000 0.497 90 S N 7.081 122.734 115.700 -0.078 0.000 2.222 90 S HA 0.437 4.913 4.470 0.010 0.000 0.173 90 S C -0.486 174.044 174.600 -0.117 0.000 1.466 90 S CA -0.514 57.672 58.200 -0.023 0.000 1.184 90 S CB -0.798 62.425 63.200 0.039 0.000 1.168 90 S HN 0.581 nan 8.310 nan 0.000 0.475 91 I N 2.657 123.074 120.570 -0.256 0.000 2.533 91 I HA 0.753 4.929 4.170 0.010 0.000 0.290 91 I C -0.350 175.795 176.117 0.046 0.000 1.056 91 I CA -0.517 60.688 61.300 -0.157 0.000 1.057 91 I CB 2.036 39.849 38.000 -0.311 0.000 1.240 91 I HN 0.507 nan 8.210 nan 0.000 0.423 92 A N 5.753 128.635 122.820 0.104 0.000 2.589 92 A HA 0.883 5.209 4.320 0.010 0.000 0.296 92 A C -1.802 175.918 177.584 0.226 0.000 1.062 92 A CA -0.435 51.689 52.037 0.144 0.000 0.686 92 A CB 1.770 20.834 19.000 0.106 0.000 1.282 92 A HN 0.607 nan 8.150 nan 0.000 0.404 93 F N 0.433 120.401 119.950 0.029 0.000 2.680 93 F HA 0.632 5.165 4.527 0.010 0.000 0.315 93 F C -0.786 175.020 175.800 0.010 0.000 1.099 93 F CA 0.466 58.482 58.000 0.026 0.000 1.033 93 F CB 1.212 40.239 39.000 0.045 0.000 1.285 93 F HN 1.376 nan 8.300 nan 0.000 0.457 94 A N 5.492 127.718 122.820 -0.990 0.000 2.475 94 A HA 0.885 5.210 4.320 0.010 0.000 0.301 94 A C -3.078 173.922 177.584 -0.973 0.000 1.059 94 A CA -1.975 49.643 52.037 -0.698 0.000 0.710 94 A CB 1.680 20.476 19.000 -0.339 0.000 1.288 94 A HN 0.405 nan 8.150 nan 0.000 0.408 95 P HA 0.099 nan 4.420 nan 0.000 0.266 95 P C 0.927 178.141 177.300 -0.142 0.000 1.193 95 P CA -0.119 62.912 63.100 -0.115 0.000 0.770 95 P CB 0.501 32.243 31.700 0.071 0.000 0.836 96 R N 2.304 122.766 120.500 -0.063 0.000 2.115 96 R HA -0.247 4.099 4.340 0.010 0.000 0.239 96 R C 1.737 178.025 176.300 -0.019 0.000 1.133 96 R CA 2.503 58.581 56.100 -0.036 0.000 0.935 96 R CB -0.930 29.376 30.300 0.011 0.000 0.853 96 R HN 0.697 nan 8.270 nan 0.000 0.433 97 D N 0.105 120.507 120.400 0.003 0.000 2.254 97 D HA -0.233 4.412 4.640 0.010 0.000 0.201 97 D C 1.496 177.800 176.300 0.006 0.000 0.998 97 D CA 1.405 55.411 54.000 0.010 0.000 0.885 97 D CB -0.400 40.411 40.800 0.018 0.000 0.915 97 D HN 0.194 nan 8.370 nan 0.000 0.460 98 Q N -0.463 119.335 119.800 -0.003 0.000 2.297 98 Q HA 0.160 4.506 4.340 0.010 0.000 0.204 98 Q C 1.974 177.991 176.000 0.028 0.000 0.962 98 Q CA 0.430 56.242 55.803 0.014 0.000 0.879 98 Q CB 0.082 28.817 28.738 -0.004 0.000 0.947 98 Q HN 0.453 nan 8.270 nan 0.000 0.462 99 L N 1.036 122.259 121.223 -0.001 0.000 2.857 99 L HA 0.168 4.514 4.340 0.010 0.000 0.249 99 L C -0.163 176.728 176.870 0.035 0.000 1.172 99 L CA 0.038 54.879 54.840 0.001 0.000 0.980 99 L CB 0.473 42.503 42.059 -0.049 0.000 1.299 99 L HN 0.126 nan 8.230 nan 0.000 0.535 100 E N -0.733 119.492 120.200 0.041 0.000 2.649 100 E HA 0.576 4.932 4.350 0.010 0.000 0.310 100 E C -0.362 176.265 176.600 0.044 0.000 1.036 100 E CA -0.458 55.968 56.400 0.043 0.000 0.772 100 E CB 1.053 30.771 29.700 0.029 0.000 1.513 100 E HN 0.045 nan 8.360 nan 0.000 0.384 101 G N 2.150 110.986 108.800 0.060 0.000 2.350 101 G HA2 -0.083 3.883 3.960 0.010 0.000 0.282 101 G HA3 -0.083 3.883 3.960 0.010 0.000 0.282 101 G C -1.407 173.541 174.900 0.080 0.000 1.314 101 G CA -0.966 44.167 45.100 0.055 0.000 0.915 101 G HN 0.381 nan 8.290 nan 0.000 0.499 102 N N 0.206 118.947 118.700 0.069 0.000 2.447 102 N HA 0.079 4.825 4.740 0.010 0.000 0.263 102 N C 1.329 176.910 175.510 0.119 0.000 1.226 102 N CA 0.155 53.260 53.050 0.092 0.000 0.906 102 N CB 0.467 38.989 38.487 0.058 0.000 1.060 102 N HN 0.552 nan 8.380 nan 0.000 0.468 103 F N 5.666 125.639 119.950 0.039 0.000 2.126 103 F HA -0.225 4.304 4.527 0.004 0.000 0.299 103 F C 1.884 177.712 175.800 0.047 0.000 1.096 103 F CA 1.580 59.608 58.000 0.046 0.000 1.255 103 F CB -0.161 38.874 39.000 0.058 0.000 0.997 103 F HN 0.665 nan 8.300 nan 0.000 0.479 104 I N -2.044 118.384 120.570 -0.236 0.000 3.251 104 I HA 0.027 4.203 4.170 0.010 0.000 0.277 104 I C 1.584 177.573 176.117 -0.214 0.000 1.268 104 I CA 0.994 62.069 61.300 -0.375 0.000 1.449 104 I CB -0.970 36.925 38.000 -0.174 0.000 1.083 104 I HN -0.093 nan 8.210 nan 0.000 0.464 105 D N 0.925 121.257 120.400 -0.114 0.000 2.117 105 D HA -0.112 4.534 4.640 0.010 0.000 0.198 105 D C 2.120 178.366 176.300 -0.089 0.000 0.982 105 D CA 1.573 55.529 54.000 -0.072 0.000 0.828 105 D CB -0.167 40.618 40.800 -0.025 0.000 0.967 105 D HN 0.482 nan 8.370 nan 0.000 0.464 106 C N 0.168 119.407 119.300 -0.102 0.000 2.587 106 C HA 0.070 4.536 4.460 0.010 0.000 0.282 106 C C 1.507 176.433 174.990 -0.106 0.000 1.277 106 C CA -0.602 58.375 59.018 -0.069 0.000 1.702 106 C CB -0.365 27.372 27.740 -0.004 0.000 2.113 106 C HN 0.074 nan 8.230 nan 0.000 0.490 107 V N 2.949 122.726 119.914 -0.228 0.000 2.839 107 V HA 0.163 4.289 4.120 0.010 0.000 0.296 107 V C 0.303 176.333 176.094 -0.107 0.000 1.239 107 V CA 1.605 63.785 62.300 -0.200 0.000 1.349 107 V CB 0.095 31.584 31.823 -0.557 0.000 0.852 107 V HN 0.796 nan 8.190 nan 0.000 0.504 108 T N 3.833 118.381 114.554 -0.009 0.000 2.909 108 T HA 0.431 4.787 4.350 0.010 0.000 0.299 108 T C 0.722 175.450 174.700 0.048 0.000 1.073 108 T CA -0.409 61.690 62.100 -0.002 0.000 0.999 108 T CB 1.573 70.446 68.868 0.008 0.000 1.098 108 T HN 0.648 nan 8.240 nan 0.000 0.477 109 R N 0.908 121.411 120.500 0.005 0.000 2.159 109 R HA -0.254 4.092 4.340 0.010 0.000 0.249 109 R C 1.932 178.285 176.300 0.088 0.000 1.136 109 R CA 2.619 58.725 56.100 0.012 0.000 0.951 109 R CB -0.388 29.896 30.300 -0.026 0.000 0.876 109 R HN 0.904 nan 8.270 nan 0.000 0.440 110 E N -1.502 118.740 120.200 0.071 0.000 2.038 110 E HA -0.157 4.198 4.350 0.010 0.000 0.195 110 E C 1.904 178.580 176.600 0.127 0.000 1.000 110 E CA 1.366 57.819 56.400 0.087 0.000 0.803 110 E CB -0.347 29.391 29.700 0.064 0.000 0.750 110 E HN 0.608 nan 8.360 nan 0.000 0.448 111 G N 0.169 109.044 108.800 0.125 0.000 2.442 111 G HA2 -0.292 3.674 3.960 0.010 0.000 0.219 111 G HA3 -0.292 3.674 3.960 0.010 0.000 0.219 111 G C 1.366 176.374 174.900 0.180 0.000 1.141 111 G CA 0.583 45.763 45.100 0.133 0.000 0.763 111 G HN 0.235 nan 8.290 nan 0.000 0.554 112 F N 2.235 122.223 119.950 0.063 0.000 2.186 112 F HA -0.095 4.439 4.527 0.012 0.000 0.299 112 F C 2.970 178.814 175.800 0.074 0.000 1.090 112 F CA 1.981 60.025 58.000 0.074 0.000 1.307 112 F CB 0.031 39.021 39.000 -0.017 0.000 1.019 112 F HN 0.264 nan 8.300 nan 0.000 0.489 113 S N -0.206 115.653 115.700 0.265 0.000 2.456 113 S HA -0.026 4.450 4.470 0.010 0.000 0.224 113 S C 2.073 176.771 174.600 0.163 0.000 1.035 113 S CA 0.696 59.008 58.200 0.187 0.000 0.940 113 S CB -0.864 62.423 63.200 0.146 0.000 0.799 113 S HN 0.410 nan 8.310 nan 0.000 0.508 114 I N 2.682 123.348 120.570 0.159 0.000 2.069 114 I HA -0.224 3.952 4.170 0.010 0.000 0.237 114 I C 3.175 179.409 176.117 0.196 0.000 1.053 114 I CA 1.537 62.943 61.300 0.177 0.000 1.311 114 I CB -0.877 37.242 38.000 0.198 0.000 1.030 114 I HN 0.462 nan 8.210 nan 0.000 0.398 115 A N 0.107 123.022 122.820 0.158 0.000 1.883 115 A HA -0.291 4.035 4.320 0.010 0.000 0.217 115 A C 2.099 179.728 177.584 0.075 0.000 1.186 115 A CA 2.136 54.228 52.037 0.091 0.000 0.624 115 A CB -1.149 17.841 19.000 -0.018 0.000 0.822 115 A HN 0.465 nan 8.150 nan 0.000 0.444 116 H N -0.355 118.668 119.070 -0.078 0.000 2.352 116 H HA -0.120 4.441 4.556 0.009 0.000 0.299 116 H C 2.019 177.399 175.328 0.086 0.000 1.097 116 H CA 1.615 57.637 56.048 -0.043 0.000 1.311 116 H CB -0.128 29.584 29.762 -0.084 0.000 1.377 116 H HN 0.645 nan 8.280 nan 0.000 0.504 117 D N 0.463 121.004 120.400 0.236 0.000 2.084 117 D HA -0.135 4.511 4.640 0.010 0.000 0.194 117 D C 2.091 178.550 176.300 0.266 0.000 0.990 117 D CA 1.318 55.463 54.000 0.241 0.000 0.826 117 D CB 0.026 40.929 40.800 0.173 0.000 0.971 117 D HN 0.358 nan 8.370 nan 0.000 0.453 118 I N 0.405 121.108 120.570 0.221 0.000 2.439 118 I HA -0.159 4.017 4.170 0.010 0.000 0.251 118 I C 2.289 178.540 176.117 0.224 0.000 1.139 118 I CA 0.587 62.016 61.300 0.215 0.000 1.438 118 I CB -0.008 38.120 38.000 0.214 0.000 1.085 118 I HN -0.066 nan 8.210 nan 0.000 0.427 119 S N -0.247 115.561 115.700 0.180 0.000 2.503 119 S HA 0.286 4.762 4.470 0.010 0.000 0.215 119 S C 1.550 176.225 174.600 0.126 0.000 1.003 119 S CA 0.669 58.959 58.200 0.150 0.000 0.910 119 S CB 0.620 63.842 63.200 0.037 0.000 0.790 119 S HN 0.504 nan 8.310 nan 0.000 0.514 120 A N -0.137 122.754 122.820 0.117 0.000 1.949 120 A HA 0.328 4.654 4.320 0.010 0.000 0.200 120 A C 1.539 179.219 177.584 0.161 0.000 1.832 120 A CA 0.014 52.094 52.037 0.071 0.000 1.004 120 A CB -0.980 18.022 19.000 0.003 0.000 1.102 120 A HN 0.350 nan 8.150 nan 0.000 0.595 121 Y N 2.704 123.071 120.300 0.111 0.000 2.165 121 Y HA -0.238 4.318 4.550 0.009 0.000 0.286 121 Y C 2.707 178.696 175.900 0.149 0.000 1.155 121 Y CA 2.299 60.471 58.100 0.121 0.000 1.164 121 Y CB -0.363 38.161 38.460 0.107 0.000 0.978 121 Y HN 0.396 nan 8.280 nan 0.000 0.513 122 S N -0.121 115.614 115.700 0.058 0.000 2.407 122 S HA -0.330 4.146 4.470 0.010 0.000 0.235 122 S C 1.985 176.578 174.600 -0.011 0.000 1.036 122 S CA 1.409 59.605 58.200 -0.006 0.000 1.013 122 S CB -1.646 61.690 63.200 0.226 0.000 0.820 122 S HN 0.570 nan 8.310 nan 0.000 0.476 123 F N 3.026 122.894 119.950 -0.137 0.000 2.069 123 F HA 0.011 4.544 4.527 0.010 0.000 0.298 123 F C 2.628 178.308 175.800 -0.199 0.000 1.113 123 F CA 1.179 59.019 58.000 -0.267 0.000 1.214 123 F CB -1.042 37.634 39.000 -0.539 0.000 0.978 123 F HN 0.293 nan 8.300 nan 0.000 0.474 124 A N 0.485 123.233 122.820 -0.120 0.000 1.883 124 A HA -0.131 4.195 4.320 0.010 0.000 0.217 124 A C 2.409 179.789 177.584 -0.340 0.000 1.186 124 A CA 2.051 53.967 52.037 -0.202 0.000 0.624 124 A CB -1.686 17.270 19.000 -0.073 0.000 0.822 124 A HN 0.547 nan 8.150 nan 0.000 0.444 125 A N -0.483 121.989 122.820 -0.580 0.000 1.978 125 A HA -0.091 4.235 4.320 0.010 0.000 0.220 125 A C 2.177 179.626 177.584 -0.224 0.000 1.170 125 A CA 1.594 53.355 52.037 -0.460 0.000 0.636 125 A CB -0.543 18.084 19.000 -0.621 0.000 0.810 125 A HN 0.498 nan 8.150 nan 0.000 0.448 126 L N -1.238 119.862 121.223 -0.205 0.000 2.072 126 L HA -0.149 4.197 4.340 0.010 0.000 0.205 126 L C 3.151 179.875 176.870 -0.242 0.000 1.079 126 L CA 1.035 55.817 54.840 -0.097 0.000 0.752 126 L CB -0.693 41.347 42.059 -0.032 0.000 0.906 126 L HN 0.461 nan 8.230 nan 0.000 0.436 127 A N 0.185 122.794 122.820 -0.352 0.000 1.908 127 A HA -0.245 4.081 4.320 0.010 0.000 0.218 127 A C 2.302 179.726 177.584 -0.267 0.000 1.181 127 A CA 1.723 53.561 52.037 -0.331 0.000 0.627 127 A CB -0.413 18.381 19.000 -0.343 0.000 0.818 127 A HN 0.293 nan 8.150 nan 0.000 0.445 128 K N -0.799 119.465 120.400 -0.227 0.000 2.074 128 K HA -0.165 4.160 4.320 0.010 0.000 0.209 128 K C 1.644 178.095 176.600 -0.248 0.000 1.048 128 K CA 1.573 57.751 56.287 -0.181 0.000 0.926 128 K CB -0.092 32.336 32.500 -0.121 0.000 0.713 128 K HN 0.468 nan 8.250 nan 0.000 0.444 129 E N -1.192 118.784 120.200 -0.374 0.000 2.415 129 E HA 0.016 4.372 4.350 0.010 0.000 0.197 129 E C 1.704 177.654 176.600 -1.082 0.000 1.007 129 E CA 0.376 56.460 56.400 -0.526 0.000 0.890 129 E CB 0.797 30.298 29.700 -0.332 0.000 0.891 129 E HN 0.375 nan 8.360 nan 0.000 0.496 130 G N 0.940 109.027 108.800 -1.189 0.000 2.986 130 G HA2 -0.087 3.879 3.960 0.010 0.000 0.213 130 G HA3 -0.087 3.879 3.960 0.010 0.000 0.213 130 G C 1.513 176.182 174.900 -0.385 0.000 1.156 130 G CA -0.160 44.339 45.100 -1.002 0.000 0.763 130 G HN 0.073 nan 8.290 nan 0.000 0.547 131 R N 1.525 121.835 120.500 -0.318 0.000 2.094 131 R HA -0.174 4.172 4.340 0.010 0.000 0.239 131 R C 2.817 179.038 176.300 -0.132 0.000 1.137 131 R CA 2.324 58.314 56.100 -0.183 0.000 0.943 131 R CB -0.338 29.870 30.300 -0.154 0.000 0.850 131 R HN 0.387 nan 8.270 nan 0.000 0.433 132 S N 0.683 116.302 115.700 -0.135 0.000 2.440 132 S HA -0.194 4.282 4.470 0.010 0.000 0.238 132 S C 1.908 176.476 174.600 -0.053 0.000 1.010 132 S CA 1.500 59.651 58.200 -0.081 0.000 0.972 132 S CB -0.393 62.764 63.200 -0.072 0.000 0.774 132 S HN 0.645 nan 8.310 nan 0.000 0.501 133 M N -1.493 118.075 119.600 -0.055 0.000 2.371 133 M HA 0.460 4.946 4.480 0.010 0.000 0.246 133 M C 1.245 177.539 176.300 -0.011 0.000 1.103 133 M CA 0.309 55.606 55.300 -0.005 0.000 1.010 133 M CB -0.238 32.397 32.600 0.057 0.000 1.457 133 M HN 0.157 nan 8.290 nan 0.000 0.486 134 M N 0.482 120.058 119.600 -0.040 0.000 2.333 134 M HA 0.307 4.793 4.480 0.010 0.000 0.257 134 M C -0.298 175.975 176.300 -0.044 0.000 1.078 134 M CA 0.031 55.305 55.300 -0.042 0.000 1.005 134 M CB 0.590 33.158 32.600 -0.054 0.000 1.444 134 M HN 0.126 nan 8.290 nan 0.000 0.496 135 K N 2.338 122.713 120.400 -0.041 0.000 2.412 135 K HA 0.109 4.435 4.320 0.010 0.000 0.281 135 K C -0.265 176.315 176.600 -0.034 0.000 1.027 135 K CA 0.196 56.461 56.287 -0.037 0.000 0.989 135 K CB -0.074 32.406 32.500 -0.033 0.000 0.935 135 K HN 0.344 nan 8.250 nan 0.000 0.475 136 N N 2.384 121.065 118.700 -0.033 0.000 2.671 136 N HA -0.239 4.507 4.740 0.010 0.000 0.261 136 N C -0.051 175.439 175.510 -0.034 0.000 1.053 136 N CA 0.509 53.540 53.050 -0.031 0.000 0.732 136 N CB -0.703 37.768 38.487 -0.026 0.000 0.887 136 N HN 0.688 nan 8.380 nan 0.000 0.546 137 R N -0.102 120.375 120.500 -0.039 0.000 2.508 137 R HA 0.137 4.482 4.340 0.010 0.000 0.420 137 R C -0.239 176.032 176.300 -0.049 0.000 0.866 137 R CA -0.170 55.903 56.100 -0.045 0.000 1.103 137 R CB -0.661 29.608 30.300 -0.051 0.000 1.657 137 R HN 0.260 nan 8.270 nan 0.000 0.562 138 N N 0.845 119.517 118.700 -0.046 0.000 2.708 138 N HA -0.234 4.512 4.740 0.010 0.000 0.249 138 N C -0.002 175.475 175.510 -0.056 0.000 1.097 138 N CA 0.569 53.589 53.050 -0.051 0.000 0.710 138 N CB -0.593 37.862 38.487 -0.054 0.000 1.032 138 N HN 0.633 nan 8.380 nan 0.000 0.551 139 A N 0.091 122.880 122.820 -0.052 0.000 2.466 139 A HA 0.523 4.849 4.320 0.010 0.000 0.238 139 A C 0.554 178.111 177.584 -0.046 0.000 1.074 139 A CA 0.503 52.509 52.037 -0.051 0.000 0.774 139 A CB 0.460 19.431 19.000 -0.048 0.000 1.015 139 A HN 0.278 nan 8.150 nan 0.000 0.498 140 S N 0.619 116.296 115.700 -0.039 0.000 2.570 140 S HA 0.791 5.267 4.470 0.010 0.000 0.286 140 S C -0.624 173.976 174.600 -0.000 0.000 1.099 140 S CA -0.655 57.529 58.200 -0.026 0.000 0.913 140 S CB 1.585 64.761 63.200 -0.040 0.000 1.085 140 S HN 0.657 nan 8.310 nan 0.000 0.480 141 M N 2.005 121.627 119.600 0.035 0.000 2.386 141 M HA 0.564 5.050 4.480 0.010 0.000 0.293 141 M C -1.680 174.732 176.300 0.187 0.000 1.120 141 M CA -0.660 54.697 55.300 0.095 0.000 0.909 141 M CB 2.349 34.982 32.600 0.056 0.000 1.661 141 M HN 0.439 nan 8.290 nan 0.000 0.452 142 V N 1.543 121.597 119.914 0.234 0.000 2.789 142 V HA 0.882 5.008 4.120 0.010 0.000 0.311 142 V C -0.592 175.668 176.094 0.276 0.000 1.073 142 V CA -0.806 61.611 62.300 0.196 0.000 0.921 142 V CB 1.896 33.787 31.823 0.112 0.000 1.009 142 V HN 0.947 nan 8.190 nan 0.000 0.426 143 A N 4.004 126.867 122.820 0.073 0.000 2.340 143 A HA 0.930 5.256 4.320 0.010 0.000 0.331 143 A C -1.070 176.536 177.584 0.038 0.000 1.140 143 A CA -0.629 51.409 52.037 0.001 0.000 0.801 143 A CB 1.149 19.834 19.000 -0.526 0.000 1.234 143 A HN 0.779 nan 8.150 nan 0.000 0.469 144 L N 1.589 122.889 121.223 0.128 0.000 2.257 144 L HA 0.524 4.870 4.340 0.010 0.000 0.290 144 L C 0.656 177.575 176.870 0.082 0.000 1.044 144 L CA 0.267 55.162 54.840 0.092 0.000 0.810 144 L CB 1.551 43.673 42.059 0.105 0.000 1.193 144 L HN 0.862 nan 8.230 nan 0.000 0.425 145 T N 2.123 116.711 114.554 0.057 0.000 2.773 145 T HA 0.636 4.992 4.350 0.010 0.000 0.278 145 T C -1.843 172.964 174.700 0.177 0.000 1.011 145 T CA -0.399 61.751 62.100 0.083 0.000 1.014 145 T CB 1.242 70.105 68.868 -0.008 0.000 1.293 145 T HN 0.374 nan 8.240 nan 0.000 0.554 146 Y N 0.687 121.003 120.300 0.028 0.000 2.521 146 Y HA 0.451 5.007 4.550 0.010 0.000 0.332 146 Y C 0.469 176.401 175.900 0.053 0.000 1.121 146 Y CA -0.913 57.201 58.100 0.023 0.000 1.037 146 Y CB 1.014 39.457 38.460 -0.027 0.000 1.330 146 Y HN 0.634 nan 8.280 nan 0.000 0.452 147 I N 3.294 123.467 120.570 -0.661 0.000 2.623 147 I HA -0.194 3.982 4.170 0.010 0.000 0.261 147 I C 1.832 177.729 176.117 -0.368 0.000 1.204 147 I CA 2.193 63.248 61.300 -0.407 0.000 1.444 147 I CB -0.166 37.684 38.000 -0.250 0.000 1.094 147 I HN 1.010 nan 8.210 nan 0.000 0.451 148 G N -0.062 108.420 108.800 -0.529 0.000 2.535 148 G HA2 -0.205 3.761 3.960 0.010 0.000 0.218 148 G HA3 -0.205 3.761 3.960 0.010 0.000 0.218 148 G C 1.661 176.656 174.900 0.157 0.000 1.122 148 G CA 0.667 45.791 45.100 0.039 0.000 0.769 148 G HN 0.556 nan 8.290 nan 0.000 0.549 149 A N 1.011 123.891 122.820 0.099 0.000 1.873 149 A HA 0.036 4.362 4.320 0.010 0.000 0.215 149 A C 2.143 179.745 177.584 0.030 0.000 1.186 149 A CA 1.743 53.818 52.037 0.064 0.000 0.616 149 A CB -0.252 18.776 19.000 0.046 0.000 0.823 149 A HN 0.413 nan 8.150 nan 0.000 0.442 150 E N -1.216 118.994 120.200 0.017 0.000 2.158 150 E HA 0.009 4.365 4.350 0.010 0.000 0.191 150 E C -0.118 176.489 176.600 0.013 0.000 0.982 150 E CA 0.650 57.063 56.400 0.021 0.000 0.823 150 E CB 0.155 29.879 29.700 0.039 0.000 0.766 150 E HN 0.161 nan 8.360 nan 0.000 0.468 151 K N -0.213 120.190 120.400 0.005 0.000 2.422 151 K HA 0.489 4.815 4.320 0.010 0.000 0.251 151 K C -1.258 175.352 176.600 0.016 0.000 0.933 151 K CA -0.649 55.642 56.287 0.007 0.000 0.798 151 K CB 1.993 34.496 32.500 0.005 0.000 1.238 151 K HN 0.017 nan 8.250 nan 0.000 0.428 152 A N 3.765 126.593 122.820 0.013 0.000 2.440 152 A HA 0.635 4.961 4.320 0.010 0.000 0.251 152 A C -0.475 177.131 177.584 0.037 0.000 1.089 152 A CA 0.122 52.166 52.037 0.012 0.000 0.779 152 A CB -0.121 18.874 19.000 -0.008 0.000 1.022 152 A HN 0.667 nan 8.150 nan 0.000 0.492 153 M N 2.561 122.200 119.600 0.065 0.000 2.631 153 M HA 0.452 4.938 4.480 0.010 0.000 0.288 153 M C -2.473 173.883 176.300 0.092 0.000 1.260 153 M CA -1.792 53.557 55.300 0.082 0.000 0.842 153 M CB 2.039 34.708 32.600 0.115 0.000 1.743 153 M HN 0.508 nan 8.290 nan 0.000 0.461 154 P HA 0.180 nan 4.420 nan 0.000 0.274 154 P C 0.239 177.612 177.300 0.123 0.000 1.237 154 P CA -0.075 63.076 63.100 0.085 0.000 0.793 154 P CB 0.835 32.566 31.700 0.052 0.000 0.977 155 S N -0.932 114.843 115.700 0.124 0.000 2.916 155 S HA -0.355 4.121 4.470 0.010 0.000 0.306 155 S C 1.265 175.975 174.600 0.184 0.000 1.312 155 S CA 1.579 59.859 58.200 0.134 0.000 1.131 155 S CB -2.595 60.663 63.200 0.097 0.000 1.312 155 S HN 0.572 nan 8.310 nan 0.000 0.734 156 Y N 2.910 123.241 120.300 0.052 0.000 2.314 156 Y HA 0.067 4.623 4.550 0.009 0.000 0.293 156 Y C 1.293 177.214 175.900 0.036 0.000 1.129 156 Y CA 1.249 59.378 58.100 0.049 0.000 1.201 156 Y CB -0.395 38.128 38.460 0.105 0.000 0.999 156 Y HN 0.538 nan 8.280 nan 0.000 0.541 157 N N -1.192 117.533 118.700 0.041 0.000 1.175 157 N HA -0.311 4.435 4.740 0.010 0.000 0.114 157 N C 1.182 176.621 175.510 -0.118 0.000 0.804 157 N CA 2.360 55.425 53.050 0.025 0.000 0.858 157 N CB -1.392 37.241 38.487 0.243 0.000 1.032 157 N HN 0.206 nan 8.380 nan 0.000 0.617 158 T N -0.231 114.414 114.554 0.152 0.000 2.848 158 T HA -0.209 4.147 4.350 0.010 0.000 0.269 158 T C 1.756 176.341 174.700 -0.192 0.000 1.081 158 T CA 1.916 64.084 62.100 0.112 0.000 1.125 158 T CB -0.238 68.740 68.868 0.185 0.000 0.848 158 T HN 0.346 nan 8.240 nan 0.000 0.503 159 M N 1.419 120.785 119.600 -0.391 0.000 2.229 159 M HA 0.152 4.638 4.480 0.010 0.000 0.264 159 M C 2.306 178.212 176.300 -0.656 0.000 1.063 159 M CA 1.079 55.992 55.300 -0.645 0.000 1.114 159 M CB -1.136 30.877 32.600 -0.979 0.000 1.387 159 M HN 0.228 nan 8.290 nan 0.000 0.420 160 G N -1.041 107.414 108.800 -0.575 0.000 2.402 160 G HA2 -0.100 3.866 3.960 0.010 0.000 0.216 160 G HA3 -0.100 3.866 3.960 0.010 0.000 0.216 160 G C 1.430 176.277 174.900 -0.089 0.000 1.162 160 G CA 1.063 46.126 45.100 -0.063 0.000 0.777 160 G HN 0.388 nan 8.290 nan 0.000 0.539 161 V N 1.854 121.667 119.914 -0.169 0.000 2.233 161 V HA -0.172 3.954 4.120 0.010 0.000 0.247 161 V C 3.363 179.291 176.094 -0.277 0.000 1.050 161 V CA 2.126 64.355 62.300 -0.118 0.000 1.010 161 V CB -1.209 30.611 31.823 -0.004 0.000 0.637 161 V HN 0.457 nan 8.190 nan 0.000 0.444 162 A N -0.463 122.059 122.820 -0.496 0.000 1.948 162 A HA -0.265 4.061 4.320 0.010 0.000 0.220 162 A C 2.256 179.619 177.584 -0.368 0.000 1.177 162 A CA 2.007 53.589 52.037 -0.758 0.000 0.636 162 A CB -0.476 18.201 19.000 -0.539 0.000 0.815 162 A HN 0.421 nan 8.150 nan 0.000 0.449 163 K N -0.315 119.978 120.400 -0.178 0.000 2.057 163 K HA 0.034 4.360 4.320 0.010 0.000 0.206 163 K C 2.276 178.846 176.600 -0.051 0.000 1.050 163 K CA 1.294 57.554 56.287 -0.044 0.000 0.935 163 K CB -0.931 31.645 32.500 0.126 0.000 0.715 163 K HN 0.458 nan 8.250 nan 0.000 0.439 164 A N 0.758 123.549 122.820 -0.048 0.000 1.940 164 A HA -0.187 4.139 4.320 0.010 0.000 0.219 164 A C 2.453 180.022 177.584 -0.025 0.000 1.176 164 A CA 2.290 54.317 52.037 -0.018 0.000 0.631 164 A CB -0.755 18.251 19.000 0.009 0.000 0.814 164 A HN 0.315 nan 8.150 nan 0.000 0.446 165 S N -0.835 114.816 115.700 -0.081 0.000 2.359 165 S HA -0.164 4.312 4.470 0.010 0.000 0.224 165 S C 1.917 176.491 174.600 -0.043 0.000 1.035 165 S CA 1.580 59.748 58.200 -0.052 0.000 1.018 165 S CB -0.475 62.619 63.200 -0.176 0.000 0.876 165 S HN 0.484 nan 8.310 nan 0.000 0.448 166 L N 1.846 123.010 121.223 -0.099 0.000 1.989 166 L HA -0.101 4.245 4.340 0.010 0.000 0.211 166 L C 2.270 179.052 176.870 -0.146 0.000 1.071 166 L CA 2.220 56.979 54.840 -0.134 0.000 0.749 166 L CB -0.927 41.036 42.059 -0.159 0.000 0.890 166 L HN 0.350 nan 8.230 nan 0.000 0.431 167 E N -0.842 119.295 120.200 -0.104 0.000 2.097 167 E HA -0.277 4.078 4.350 0.010 0.000 0.196 167 E C 2.141 178.723 176.600 -0.030 0.000 1.000 167 E CA 1.314 57.661 56.400 -0.087 0.000 0.804 167 E CB -0.308 29.359 29.700 -0.055 0.000 0.740 167 E HN 0.676 nan 8.360 nan 0.000 0.454 168 A N 0.291 123.130 122.820 0.033 0.000 1.902 168 A HA -0.174 4.152 4.320 0.010 0.000 0.217 168 A C 2.345 180.069 177.584 0.233 0.000 1.181 168 A CA 1.863 53.987 52.037 0.144 0.000 0.623 168 A CB -0.769 18.333 19.000 0.169 0.000 0.818 168 A HN 0.206 nan 8.150 nan 0.000 0.443 169 T N -0.431 114.201 114.554 0.129 0.000 2.833 169 T HA -0.093 4.263 4.350 0.010 0.000 0.269 169 T C 1.840 176.619 174.700 0.132 0.000 1.054 169 T CA 1.362 63.553 62.100 0.151 0.000 1.135 169 T CB -0.349 68.573 68.868 0.089 0.000 0.869 169 T HN 0.141 nan 8.240 nan 0.000 0.466 170 V N 1.550 121.439 119.914 -0.041 0.000 2.295 170 V HA -0.203 3.923 4.120 0.010 0.000 0.246 170 V C 2.666 178.782 176.094 0.037 0.000 1.049 170 V CA 1.687 63.948 62.300 -0.065 0.000 1.024 170 V CB -0.487 31.202 31.823 -0.224 0.000 0.648 170 V HN 0.404 nan 8.190 nan 0.000 0.447 171 R N -1.364 119.139 120.500 0.005 0.000 2.091 171 R HA -0.189 4.156 4.340 0.010 0.000 0.238 171 R C 2.283 178.522 176.300 -0.102 0.000 1.136 171 R CA 2.083 58.139 56.100 -0.074 0.000 0.959 171 R CB -0.484 29.728 30.300 -0.148 0.000 0.856 171 R HN 0.536 nan 8.270 nan 0.000 0.437 172 Y N 0.268 120.587 120.300 0.031 0.000 2.263 172 Y HA -0.126 4.428 4.550 0.008 0.000 0.292 172 Y C 2.646 178.574 175.900 0.046 0.000 1.130 172 Y CA 1.378 59.501 58.100 0.038 0.000 1.179 172 Y CB -0.265 38.223 38.460 0.046 0.000 0.998 172 Y HN 0.025 nan 8.280 nan 0.000 0.532 173 T N -0.255 114.428 114.554 0.215 0.000 2.821 173 T HA -0.198 4.157 4.350 0.010 0.000 0.267 173 T C 2.243 176.998 174.700 0.092 0.000 1.046 173 T CA 1.152 63.347 62.100 0.157 0.000 1.139 173 T CB -0.591 68.421 68.868 0.239 0.000 0.871 173 T HN 0.433 nan 8.240 nan 0.000 0.454 174 A N 1.252 124.115 122.820 0.071 0.000 1.948 174 A HA -0.064 4.262 4.320 0.010 0.000 0.220 174 A C 2.228 179.813 177.584 0.001 0.000 1.177 174 A CA 1.460 53.512 52.037 0.024 0.000 0.636 174 A CB -0.691 18.305 19.000 -0.005 0.000 0.815 174 A HN 0.436 nan 8.150 nan 0.000 0.449 175 L N -1.063 120.157 121.223 -0.006 0.000 2.162 175 L HA 0.222 4.568 4.340 0.010 0.000 0.205 175 L C 2.538 179.416 176.870 0.015 0.000 1.086 175 L CA 1.849 56.682 54.840 -0.012 0.000 0.778 175 L CB -0.582 41.452 42.059 -0.042 0.000 0.928 175 L HN 0.273 nan 8.230 nan 0.000 0.446 176 A N -0.571 122.273 122.820 0.041 0.000 1.929 176 A HA -0.020 4.306 4.320 0.010 0.000 0.216 176 A C 2.034 179.624 177.584 0.011 0.000 1.176 176 A CA 1.569 53.629 52.037 0.038 0.000 0.628 176 A CB -0.601 18.433 19.000 0.057 0.000 0.816 176 A HN 0.448 nan 8.150 nan 0.000 0.444 177 L N -0.983 120.243 121.223 0.005 0.000 2.607 177 L HA 0.133 4.479 4.340 0.010 0.000 0.228 177 L C 2.377 179.238 176.870 -0.016 0.000 1.123 177 L CA 0.431 55.263 54.840 -0.013 0.000 0.890 177 L CB -0.350 41.697 42.059 -0.021 0.000 1.103 177 L HN 0.460 nan 8.230 nan 0.000 0.468 178 G N 1.416 110.209 108.800 -0.011 0.000 2.404 178 G HA2 -0.254 3.712 3.960 0.010 0.000 0.215 178 G HA3 -0.254 3.712 3.960 0.010 0.000 0.215 178 G C 1.349 176.239 174.900 -0.018 0.000 1.174 178 G CA 0.824 45.915 45.100 -0.016 0.000 0.780 178 G HN 0.600 nan 8.290 nan 0.000 0.537 179 E N 0.585 120.776 120.200 -0.015 0.000 2.147 179 E HA -0.182 4.174 4.350 0.010 0.000 0.199 179 E C 1.252 177.841 176.600 -0.019 0.000 1.005 179 E CA 1.418 57.809 56.400 -0.015 0.000 0.810 179 E CB -0.285 29.408 29.700 -0.012 0.000 0.736 179 E HN 0.282 nan 8.360 nan 0.000 0.460 180 D N 0.018 120.405 120.400 -0.022 0.000 2.349 180 D HA 0.051 4.697 4.640 0.010 0.000 0.224 180 D C 1.118 177.400 176.300 -0.030 0.000 1.029 180 D CA 0.973 54.957 54.000 -0.027 0.000 0.879 180 D CB 0.587 41.367 40.800 -0.033 0.000 0.906 180 D HN 0.442 nan 8.370 nan 0.000 0.528 181 G N 1.329 110.112 108.800 -0.028 0.000 2.147 181 G HA2 -0.271 3.695 3.960 0.010 0.000 0.244 181 G HA3 -0.271 3.695 3.960 0.010 0.000 0.244 181 G C 0.260 175.139 174.900 -0.035 0.000 1.005 181 G CA -0.231 44.850 45.100 -0.031 0.000 0.713 181 G HN 0.361 nan 8.290 nan 0.000 0.515 182 I N 1.403 121.953 120.570 -0.033 0.000 2.304 182 I HA 0.276 4.452 4.170 0.010 0.000 0.291 182 I C 0.920 177.021 176.117 -0.026 0.000 1.018 182 I CA -0.733 60.546 61.300 -0.034 0.000 1.260 182 I CB 0.998 38.975 38.000 -0.039 0.000 1.390 182 I HN 0.223 nan 8.210 nan 0.000 0.475 183 K N 5.848 126.231 120.400 -0.029 0.000 2.185 183 K HA 0.652 4.978 4.320 0.010 0.000 0.271 183 K C -0.984 175.623 176.600 0.011 0.000 1.013 183 K CA -0.661 55.614 56.287 -0.021 0.000 0.943 183 K CB 1.685 34.158 32.500 -0.044 0.000 0.998 183 K HN 0.330 nan 8.250 nan 0.000 0.468 184 V N 2.358 122.290 119.914 0.030 0.000 2.483 184 V HA 0.387 4.513 4.120 0.010 0.000 0.297 184 V C -0.759 175.362 176.094 0.047 0.000 1.027 184 V CA -0.930 61.424 62.300 0.091 0.000 0.855 184 V CB 1.229 33.142 31.823 0.149 0.000 0.995 184 V HN 0.879 nan 8.190 nan 0.000 0.424 185 N N 1.912 120.638 118.700 0.043 0.000 2.732 185 N HA 0.850 5.595 4.740 0.010 0.000 0.259 185 N C -1.025 174.458 175.510 -0.045 0.000 1.402 185 N CA -0.433 52.608 53.050 -0.015 0.000 0.829 185 N CB 2.764 41.242 38.487 -0.014 0.000 1.495 185 N HN 0.814 nan 8.380 nan 0.000 0.511 186 A N 0.437 123.209 122.820 -0.080 0.000 2.414 186 A HA 0.673 4.998 4.320 0.010 0.000 0.306 186 A C -0.994 176.541 177.584 -0.082 0.000 1.054 186 A CA -0.518 51.458 52.037 -0.102 0.000 0.724 186 A CB 1.270 20.173 19.000 -0.161 0.000 1.267 186 A HN 0.280 nan 8.150 nan 0.000 0.418 187 V N 1.510 121.397 119.914 -0.045 0.000 2.398 187 V HA 0.513 4.639 4.120 0.010 0.000 0.286 187 V C 0.473 176.542 176.094 -0.041 0.000 1.026 187 V CA -0.330 61.947 62.300 -0.038 0.000 0.868 187 V CB 1.710 33.546 31.823 0.021 0.000 0.982 187 V HN 0.884 nan 8.190 nan 0.000 0.443 188 S N 4.405 120.045 115.700 -0.099 0.000 2.423 188 S HA 0.706 5.181 4.470 0.010 0.000 0.317 188 S C 0.163 174.810 174.600 0.078 0.000 1.065 188 S CA -0.291 57.881 58.200 -0.046 0.000 1.111 188 S CB 0.436 63.485 63.200 -0.252 0.000 0.968 188 S HN 0.992 nan 8.310 nan 0.000 0.474 189 A N 3.925 126.825 122.820 0.133 0.000 2.271 189 A HA 0.839 5.164 4.320 0.010 0.000 0.288 189 A C 0.707 178.412 177.584 0.201 0.000 1.094 189 A CA -0.290 51.831 52.037 0.139 0.000 0.828 189 A CB 0.309 19.370 19.000 0.102 0.000 1.091 189 A HN 0.881 nan 8.150 nan 0.000 0.493 190 G N -0.542 108.342 108.800 0.140 0.000 2.521 190 G HA2 0.636 4.602 3.960 0.010 0.000 0.323 190 G HA3 0.636 4.602 3.960 0.010 0.000 0.323 190 G C -2.676 172.258 174.900 0.057 0.000 1.211 190 G CA -1.522 43.647 45.100 0.115 0.000 0.979 190 G HN 0.600 nan 8.290 nan 0.000 0.490 191 P HA 0.271 nan 4.420 nan 0.000 0.272 191 P C -0.317 176.964 177.300 -0.031 0.000 1.230 191 P CA -0.244 62.820 63.100 -0.060 0.000 0.788 191 P CB 1.255 32.905 31.700 -0.084 0.000 0.949 206 M N 2.395 121.999 119.600 0.006 0.000 2.637 206 M HA 0.166 4.651 4.480 0.010 0.000 0.286 206 M C 1.162 177.484 176.300 0.037 0.000 1.246 206 M CA 0.022 55.340 55.300 0.031 0.000 0.978 206 M CB -0.398 32.219 32.600 0.028 0.000 1.417 206 M HN 0.308 nan 8.290 nan 0.000 0.487 207 L N -2.675 118.552 121.223 0.008 0.000 2.291 207 L HA -0.020 4.326 4.340 0.010 0.000 0.214 207 L C 1.069 177.948 176.870 0.015 0.000 1.120 207 L CA 0.988 55.822 54.840 -0.010 0.000 0.799 207 L CB -0.807 41.239 42.059 -0.021 0.000 0.925 207 L HN 0.064 nan 8.230 nan 0.000 0.446 208 D N 0.619 121.044 120.400 0.042 0.000 2.108 208 D HA -0.276 4.369 4.640 0.010 0.000 0.190 208 D C 1.945 178.301 176.300 0.093 0.000 0.995 208 D CA 2.237 56.271 54.000 0.057 0.000 0.834 208 D CB -0.461 40.378 40.800 0.064 0.000 0.967 208 D HN 0.452 nan 8.370 nan 0.000 0.446 209 Y N 1.383 121.686 120.300 0.006 0.000 2.030 209 Y HA -0.404 4.152 4.550 0.010 0.000 0.272 209 Y C 1.953 177.884 175.900 0.052 0.000 1.185 209 Y CA 2.052 60.172 58.100 0.035 0.000 1.120 209 Y CB -0.320 38.168 38.460 0.047 0.000 0.955 209 Y HN -0.033 nan 8.280 nan 0.000 0.495 210 N N 0.277 118.953 118.700 -0.040 0.000 2.011 210 N HA -0.306 4.440 4.740 0.010 0.000 0.199 210 N C 1.987 177.444 175.510 -0.088 0.000 1.047 210 N CA 2.062 55.022 53.050 -0.150 0.000 0.863 210 N CB -0.827 37.530 38.487 -0.217 0.000 1.056 210 N HN 0.532 nan 8.380 nan 0.000 0.427 211 A N 0.737 123.527 122.820 -0.050 0.000 1.997 211 A HA -0.218 4.107 4.320 0.010 0.000 0.221 211 A C 2.038 179.595 177.584 -0.044 0.000 1.172 211 A CA 1.640 53.658 52.037 -0.032 0.000 0.645 211 A CB -0.513 18.480 19.000 -0.012 0.000 0.813 211 A HN 0.247 nan 8.150 nan 0.000 0.454 212 M N -0.587 118.973 119.600 -0.067 0.000 2.287 212 M HA -0.042 4.444 4.480 0.010 0.000 0.266 212 M C 2.176 178.407 176.300 -0.116 0.000 1.079 212 M CA 1.750 57.010 55.300 -0.067 0.000 1.146 212 M CB -0.897 31.687 32.600 -0.027 0.000 1.374 212 M HN 0.416 nan 8.290 nan 0.000 0.435 213 V N -1.625 118.156 119.914 -0.223 0.000 2.500 213 V HA 0.057 4.183 4.120 0.010 0.000 0.243 213 V C 1.348 177.349 176.094 -0.154 0.000 1.039 213 V CA 0.271 62.422 62.300 -0.248 0.000 1.053 213 V CB -1.295 30.233 31.823 -0.491 0.000 0.695 213 V HN 0.383 nan 8.190 nan 0.000 0.463 214 S N 1.292 116.941 115.700 -0.085 0.000 2.549 214 S HA 0.275 4.750 4.470 0.010 0.000 0.283 214 S C -1.518 173.049 174.600 -0.055 0.000 1.320 214 S CA -0.654 57.521 58.200 -0.042 0.000 1.058 214 S CB 0.658 63.898 63.200 0.066 0.000 0.882 214 S HN 0.254 nan 8.310 nan 0.000 0.498 215 P HA -0.072 nan 4.420 nan 0.000 0.218 215 P C 0.901 178.178 177.300 -0.038 0.000 1.146 215 P CA 0.987 64.050 63.100 -0.062 0.000 0.813 215 P CB 0.038 31.693 31.700 -0.076 0.000 0.778 216 L N -1.326 119.883 121.223 -0.024 0.000 2.591 216 L HA 0.111 4.457 4.340 0.010 0.000 0.228 216 L C 0.333 177.197 176.870 -0.010 0.000 1.133 216 L CA 0.130 54.963 54.840 -0.012 0.000 0.880 216 L CB -0.551 41.508 42.059 0.001 0.000 1.033 216 L HN -0.046 nan 8.230 nan 0.000 0.450 217 K N 1.543 121.933 120.400 -0.017 0.000 3.257 217 K HA -0.220 4.106 4.320 0.010 0.000 0.270 217 K C -0.498 176.096 176.600 -0.010 0.000 0.984 217 K CA 0.710 56.986 56.287 -0.018 0.000 0.739 217 K CB -1.660 30.829 32.500 -0.018 0.000 1.351 217 K HN 0.535 nan 8.250 nan 0.000 0.463 218 K N -1.653 118.743 120.400 -0.007 0.000 2.685 218 K HA 0.339 4.665 4.320 0.010 0.000 0.290 218 K C -1.235 175.365 176.600 0.000 0.000 1.018 218 K CA -1.136 55.150 56.287 -0.001 0.000 0.860 218 K CB 0.658 33.161 32.500 0.005 0.000 1.498 218 K HN -0.093 nan 8.250 nan 0.000 0.390 219 N N 0.503 119.204 118.700 0.001 0.000 2.493 219 N HA 0.320 5.066 4.740 0.010 0.000 0.275 219 N C -0.191 175.329 175.510 0.015 0.000 1.186 219 N CA -0.415 52.636 53.050 0.002 0.000 0.978 219 N CB 1.497 39.982 38.487 -0.002 0.000 1.184 219 N HN 0.539 nan 8.380 nan 0.000 0.487 220 V N -1.535 118.393 119.914 0.024 0.000 3.170 220 V HA 0.580 4.706 4.120 0.010 0.000 0.309 220 V C -0.010 176.105 176.094 0.035 0.000 1.071 220 V CA -0.656 61.665 62.300 0.035 0.000 1.063 220 V CB 1.198 33.051 31.823 0.050 0.000 1.123 220 V HN 0.816 nan 8.190 nan 0.000 0.464 221 D N 0.104 120.530 120.400 0.043 0.000 2.450 221 D HA 0.436 5.081 4.640 0.010 0.000 0.238 221 D C 0.887 177.223 176.300 0.061 0.000 1.020 221 D CA -0.355 53.674 54.000 0.049 0.000 1.010 221 D CB 1.440 42.268 40.800 0.048 0.000 1.342 221 D HN 0.649 nan 8.370 nan 0.000 0.530 222 I N -2.810 117.804 120.570 0.074 0.000 2.567 222 I HA -0.178 3.998 4.170 0.010 0.000 0.257 222 I C 1.504 177.673 176.117 0.087 0.000 1.184 222 I CA 0.861 62.216 61.300 0.092 0.000 1.451 222 I CB -0.497 37.582 38.000 0.132 0.000 1.089 222 I HN 0.236 nan 8.210 nan 0.000 0.441 223 M N 1.131 120.779 119.600 0.080 0.000 2.156 223 M HA -0.063 4.423 4.480 0.010 0.000 0.264 223 M C 2.201 178.541 176.300 0.068 0.000 1.067 223 M CA 1.560 56.902 55.300 0.071 0.000 1.131 223 M CB -1.069 31.571 32.600 0.067 0.000 1.368 223 M HN 0.335 nan 8.290 nan 0.000 0.416 224 E N -0.394 119.843 120.200 0.062 0.000 2.031 224 E HA -0.146 4.210 4.350 0.010 0.000 0.193 224 E C 2.082 178.723 176.600 0.067 0.000 0.994 224 E CA 1.422 57.857 56.400 0.058 0.000 0.800 224 E CB -0.128 29.602 29.700 0.051 0.000 0.752 224 E HN 0.228 nan 8.360 nan 0.000 0.447 225 V N 0.964 120.920 119.914 0.070 0.000 2.261 225 V HA -0.223 3.903 4.120 0.010 0.000 0.246 225 V C 2.415 178.558 176.094 0.082 0.000 1.047 225 V CA 2.025 64.370 62.300 0.075 0.000 1.015 225 V CB -1.302 30.565 31.823 0.073 0.000 0.642 225 V HN 0.443 nan 8.190 nan 0.000 0.446 226 G N 0.829 109.675 108.800 0.078 0.000 2.556 226 G HA2 -0.352 3.614 3.960 0.010 0.000 0.220 226 G HA3 -0.352 3.614 3.960 0.010 0.000 0.220 226 G C 1.414 176.372 174.900 0.097 0.000 1.156 226 G CA 1.363 46.507 45.100 0.072 0.000 0.766 226 G HN 0.549 nan 8.290 nan 0.000 0.583 227 N N 0.327 119.093 118.700 0.110 0.000 2.166 227 N HA -0.100 4.646 4.740 0.010 0.000 0.186 227 N C 2.380 178.013 175.510 0.206 0.000 1.019 227 N CA 1.756 54.904 53.050 0.164 0.000 0.856 227 N CB -0.715 37.855 38.487 0.139 0.000 0.993 227 N HN 0.315 nan 8.380 nan 0.000 0.426 228 T N 1.461 116.106 114.554 0.151 0.000 2.708 228 T HA -0.064 4.291 4.350 0.010 0.000 0.266 228 T C 2.281 177.107 174.700 0.211 0.000 1.037 228 T CA 1.044 63.249 62.100 0.175 0.000 1.146 228 T CB -0.489 68.446 68.868 0.111 0.000 0.865 228 T HN -0.016 nan 8.240 nan 0.000 0.435 229 V N 1.947 121.950 119.914 0.148 0.000 2.332 229 V HA -0.201 3.925 4.120 0.010 0.000 0.248 229 V C 2.933 179.112 176.094 0.141 0.000 1.055 229 V CA 1.693 64.066 62.300 0.121 0.000 1.038 229 V CB -1.377 30.500 31.823 0.091 0.000 0.651 229 V HN 0.557 nan 8.190 nan 0.000 0.450 230 A N 0.018 122.953 122.820 0.192 0.000 1.858 230 A HA -0.251 4.075 4.320 0.010 0.000 0.216 230 A C 2.128 179.944 177.584 0.388 0.000 1.190 230 A CA 2.067 54.264 52.037 0.266 0.000 0.617 230 A CB -0.802 18.369 19.000 0.285 0.000 0.827 230 A HN 0.541 nan 8.150 nan 0.000 0.443 231 F N 0.785 120.859 119.950 0.206 0.000 2.120 231 F HA -0.155 4.377 4.527 0.009 0.000 0.300 231 F C 1.625 177.395 175.800 -0.050 0.000 1.095 231 F CA 1.752 59.711 58.000 -0.067 0.000 1.249 231 F CB -0.389 38.533 39.000 -0.130 0.000 0.995 231 F HN 0.122 nan 8.300 nan 0.000 0.480 232 L N -0.510 120.619 121.223 -0.157 0.000 2.633 232 L HA -0.160 4.186 4.340 0.010 0.000 0.235 232 L C 1.282 178.045 176.870 -0.178 0.000 1.163 232 L CA 0.215 54.902 54.840 -0.256 0.000 0.859 232 L CB -0.702 41.338 42.059 -0.031 0.000 0.973 232 L HN 0.274 nan 8.230 nan 0.000 0.451 233 C N -1.287 117.955 119.300 -0.098 0.000 3.000 233 C HA 0.219 4.685 4.460 0.010 0.000 0.286 233 C C 1.530 176.490 174.990 -0.050 0.000 1.343 233 C CA -0.593 58.394 59.018 -0.052 0.000 1.742 233 C CB -1.108 26.636 27.740 0.006 0.000 2.200 233 C HN 0.520 nan 8.230 nan 0.000 0.621 234 S N 0.093 115.718 115.700 -0.125 0.000 2.758 234 S HA 0.416 4.892 4.470 0.010 0.000 0.292 234 S C 0.079 174.581 174.600 -0.164 0.000 1.131 234 S CA -0.141 58.014 58.200 -0.076 0.000 0.997 234 S CB 0.942 64.086 63.200 -0.094 0.000 1.111 234 S HN 0.169 nan 8.310 nan 0.000 0.552 235 D N 0.203 120.543 120.400 -0.101 0.000 2.323 235 D HA 0.168 4.813 4.640 0.010 0.000 0.209 235 D C 1.593 177.817 176.300 -0.126 0.000 0.973 235 D CA 0.749 54.691 54.000 -0.097 0.000 0.874 235 D CB -0.327 40.446 40.800 -0.045 0.000 0.930 235 D HN 0.500 nan 8.370 nan 0.000 0.521 236 M N -0.067 119.427 119.600 -0.176 0.000 2.296 236 M HA -0.025 4.461 4.480 0.010 0.000 0.265 236 M C 1.371 177.532 176.300 -0.231 0.000 1.064 236 M CA 0.896 56.111 55.300 -0.142 0.000 1.109 236 M CB 0.185 32.758 32.600 -0.044 0.000 1.396 236 M HN -0.036 nan 8.290 nan 0.000 0.430 237 A N -0.193 122.351 122.820 -0.461 0.000 2.610 237 A HA 0.162 4.488 4.320 0.010 0.000 0.286 237 A C 1.517 178.961 177.584 -0.232 0.000 1.306 237 A CA 0.027 51.781 52.037 -0.473 0.000 0.942 237 A CB -0.818 17.636 19.000 -0.911 0.000 1.112 237 A HN 0.483 nan 8.150 nan 0.000 0.527 238 T N -4.450 110.011 114.554 -0.155 0.000 3.148 238 T HA 0.106 4.462 4.350 0.010 0.000 0.253 238 T C 1.408 176.067 174.700 -0.069 0.000 1.134 238 T CA 1.081 63.120 62.100 -0.102 0.000 1.051 238 T CB 0.127 68.947 68.868 -0.080 0.000 0.959 238 T HN 0.322 nan 8.240 nan 0.000 0.525 239 G N 0.874 109.639 108.800 -0.059 0.000 2.986 239 G HA2 0.402 4.368 3.960 0.010 0.000 0.213 239 G HA3 0.402 4.368 3.960 0.010 0.000 0.213 239 G C 0.286 175.167 174.900 -0.031 0.000 1.156 239 G CA -0.403 44.676 45.100 -0.035 0.000 0.763 239 G HN 0.564 nan 8.290 nan 0.000 0.547 240 I N 0.600 121.144 120.570 -0.044 0.000 2.404 240 I HA 0.556 4.732 4.170 0.010 0.000 0.293 240 I C -0.306 175.787 176.117 -0.040 0.000 0.992 240 I CA -0.392 60.888 61.300 -0.033 0.000 1.149 240 I CB 2.458 40.446 38.000 -0.021 0.000 1.315 240 I HN -0.158 nan 8.210 nan 0.000 0.446 241 T N 3.341 117.876 114.554 -0.031 0.000 2.957 241 T HA 0.523 4.879 4.350 0.010 0.000 0.336 241 T C 0.188 174.870 174.700 -0.030 0.000 1.462 241 T CA 0.167 62.250 62.100 -0.028 0.000 1.073 241 T CB 1.343 70.195 68.868 -0.026 0.000 1.319 241 T HN 1.047 nan 8.240 nan 0.000 0.485 242 G N 2.418 111.200 108.800 -0.030 0.000 2.136 242 G HA2 -0.154 3.812 3.960 0.010 0.000 0.242 242 G HA3 -0.154 3.812 3.960 0.010 0.000 0.242 242 G C -0.203 174.666 174.900 -0.052 0.000 0.989 242 G CA 0.677 45.751 45.100 -0.043 0.000 0.682 242 G HN 0.868 nan 8.290 nan 0.000 0.522 243 E N -0.019 120.151 120.200 -0.049 0.000 2.191 243 E HA 0.614 4.970 4.350 0.010 0.000 0.274 243 E C 0.010 176.560 176.600 -0.084 0.000 0.948 243 E CA -0.753 55.614 56.400 -0.055 0.000 0.802 243 E CB 1.752 31.431 29.700 -0.035 0.000 1.137 243 E HN 0.310 nan 8.360 nan 0.000 0.397 244 V N 5.149 124.992 119.914 -0.117 0.000 2.348 244 V HA 0.259 4.385 4.120 0.010 0.000 0.270 244 V C -0.410 175.535 176.094 -0.248 0.000 1.037 244 V CA -0.747 61.430 62.300 -0.205 0.000 0.872 244 V CB 1.166 32.832 31.823 -0.262 0.000 1.002 244 V HN 0.555 nan 8.190 nan 0.000 0.464 245 V N 5.341 125.134 119.914 -0.202 0.000 2.383 245 V HA 0.308 4.434 4.120 0.010 0.000 0.275 245 V C -0.112 175.841 176.094 -0.235 0.000 1.036 245 V CA -0.698 61.510 62.300 -0.154 0.000 0.889 245 V CB 0.881 32.684 31.823 -0.032 0.000 0.985 245 V HN 0.861 nan 8.190 nan 0.000 0.459 246 H N 2.842 121.826 119.070 -0.142 0.000 2.668 246 H HA 0.404 4.965 4.556 0.009 0.000 0.303 246 H C -0.124 175.206 175.328 0.002 0.000 1.074 246 H CA -0.294 55.694 56.048 -0.100 0.000 1.406 246 H CB 1.203 30.813 29.762 -0.252 0.000 1.442 246 H HN 0.412 nan 8.280 nan 0.000 0.482 247 V N 4.254 124.252 119.914 0.139 0.000 2.205 247 V HA 0.091 4.217 4.120 0.010 0.000 0.263 247 V C -0.111 176.065 176.094 0.137 0.000 1.138 247 V CA -0.377 61.993 62.300 0.118 0.000 1.059 247 V CB -0.072 31.799 31.823 0.080 0.000 1.232 247 V HN 0.900 nan 8.190 nan 0.000 0.469 248 D N 2.143 122.648 120.400 0.176 0.000 2.865 248 D HA 0.302 4.948 4.640 0.010 0.000 0.347 248 D C 0.918 177.303 176.300 0.143 0.000 1.498 248 D CA 0.098 54.198 54.000 0.167 0.000 0.787 248 D CB 0.635 41.574 40.800 0.231 0.000 1.190 248 D HN 0.456 nan 8.370 nan 0.000 0.445 249 A N -0.299 122.583 122.820 0.104 0.000 3.408 249 A HA -0.062 4.264 4.320 0.010 0.000 0.269 249 A C 1.887 179.503 177.584 0.053 0.000 1.124 249 A CA 2.055 54.132 52.037 0.066 0.000 0.999 249 A CB -1.862 17.164 19.000 0.044 0.000 1.067 249 A HN 1.690 nan 8.150 nan 0.000 0.815 250 G N -3.768 105.083 108.800 0.085 0.000 2.231 250 G HA2 -0.281 3.685 3.960 0.010 0.000 0.206 250 G HA3 -0.281 3.685 3.960 0.010 0.000 0.206 250 G C 0.797 175.602 174.900 -0.157 0.000 0.996 250 G CA 1.204 46.280 45.100 -0.040 0.000 0.645 250 G HN 1.719 nan 8.290 nan 0.000 0.498 251 Y N 2.075 122.295 120.300 -0.133 0.000 2.144 251 Y HA -0.373 4.183 4.550 0.009 0.000 0.277 251 Y C 2.695 178.467 175.900 -0.213 0.000 1.229 251 Y CA 3.370 61.378 58.100 -0.152 0.000 1.144 251 Y CB -0.343 38.073 38.460 -0.074 0.000 0.953 251 Y HN 0.769 nan 8.280 nan 0.000 0.515 252 H N -1.719 117.251 119.070 -0.167 0.000 2.456 252 H HA -0.142 4.419 4.556 0.009 0.000 0.296 252 H C 1.811 176.940 175.328 -0.332 0.000 1.079 252 H CA 1.363 57.190 56.048 -0.367 0.000 1.322 252 H CB -1.252 28.026 29.762 -0.807 0.000 1.388 252 H HN 0.391 nan 8.280 nan 0.000 0.538 253 C N -0.284 118.487 119.300 -0.882 0.000 2.778 253 C HA 0.716 5.182 4.460 0.010 0.000 0.294 253 C C 0.202 174.978 174.990 -0.356 0.000 1.331 253 C CA -0.849 57.834 59.018 -0.558 0.000 1.741 253 C CB -1.117 26.229 27.740 -0.655 0.000 2.106 253 C HN 0.304 nan 8.230 nan 0.000 0.603 254 V N 0.922 120.611 119.914 -0.374 0.000 2.914 254 V HA 0.735 4.861 4.120 0.010 0.000 0.314 254 V C -0.257 175.669 176.094 -0.279 0.000 1.084 254 V CA 0.095 62.216 62.300 -0.298 0.000 0.963 254 V CB 2.213 33.847 31.823 -0.315 0.000 1.025 254 V HN 0.340 nan 8.190 nan 0.000 0.432 255 S N 4.920 120.509 115.700 -0.185 0.000 2.440 255 S HA 0.470 4.946 4.470 0.010 0.000 0.142 255 S C -0.460 174.094 174.600 -0.077 0.000 1.578 255 S CA -0.662 57.458 58.200 -0.132 0.000 1.260 255 S CB -0.082 63.058 63.200 -0.100 0.000 1.407 255 S HN 0.575 nan 8.310 nan 0.000 0.392 256 M N 1.229 120.789 119.600 -0.067 0.000 2.245 256 M HA 0.576 5.062 4.480 0.010 0.000 0.292 256 M C 1.238 177.577 176.300 0.065 0.000 1.176 256 M CA -0.555 54.740 55.300 -0.008 0.000 1.035 256 M CB 0.143 32.733 32.600 -0.015 0.000 1.440 256 M HN 0.447 nan 8.290 nan 0.000 0.494 257 G N 0.108 108.958 108.800 0.083 0.000 2.887 257 G HA2 0.190 4.156 3.960 0.010 0.000 0.210 257 G HA3 0.190 4.156 3.960 0.010 0.000 0.210 257 G C -0.082 174.913 174.900 0.158 0.000 1.964 257 G CA -0.379 44.785 45.100 0.106 0.000 0.738 257 G HN 0.647 nan 8.290 nan 0.000 0.790 258 N N 0.382 119.136 118.700 0.090 0.000 2.407 258 N HA 0.327 5.073 4.740 0.010 0.000 0.250 258 N C -0.254 175.330 175.510 0.124 0.000 1.236 258 N CA 0.185 53.290 53.050 0.091 0.000 0.879 258 N CB 1.545 40.059 38.487 0.046 0.000 1.088 258 N HN 0.118 nan 8.380 nan 0.000 0.450 259 V N 1.565 121.568 119.914 0.148 0.000 3.001 259 V HA 0.578 4.704 4.120 0.010 0.000 0.314 259 V C -0.129 176.014 176.094 0.083 0.000 1.099 259 V CA -0.968 61.401 62.300 0.116 0.000 0.989 259 V CB 1.796 33.709 31.823 0.149 0.000 1.040 259 V HN 0.487 nan 8.190 nan 0.000 0.434 260 L N 0.000 121.257 121.223 0.056 0.000 2.949 260 L HA 0.000 4.346 4.340 0.010 0.000 0.249 260 L CA 0.000 54.866 54.840 0.043 0.000 0.813 260 L CB 0.000 42.077 42.059 0.030 0.000 0.961 260 L HN 0.000 nan 8.230 nan 0.000 0.502