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 2aq9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIDKSAFVHP TAIVEEGASI GANAHIGPFC IVGPHVEIGE GTVLKSHVVV DATA SEQUENCE NGHTKIGRDN EIYQFASIGE VNQDLKYAGE PTRVEIGDRN RIRESVTIHR DATA SEQUENCE GTVQGGGLTK VGSDNLLMIN AHIAHDCTVG NRCILANNAT LAGHVSVDDF DATA SEQUENCE AIIGGMTAVH QFCIIGAHVM VGGCSGVAQD VPPYVIAQGN HATPFGVNIE DATA SEQUENCE GLKRRGFSRE AITAIRNAYK LIYRSGKTLD EVKPEIAELA ETYPEVKAFT DATA SEQUENCE DFFARSTRGL IR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.287 176.300 -0.021 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 I N 2.654 123.207 120.570 -0.029 0.000 2.312 2 I HA 0.314 4.484 4.170 0.000 0.000 0.290 2 I C 0.330 176.432 176.117 -0.025 0.000 1.008 2 I CA -0.726 60.553 61.300 -0.034 0.000 1.226 2 I CB 1.235 39.203 38.000 -0.055 0.000 1.371 2 I HN 0.895 nan 8.210 nan 0.000 0.468 3 D N 6.470 126.861 120.400 -0.015 0.000 2.506 3 D HA -0.074 4.566 4.640 0.000 0.000 0.234 3 D C 1.154 177.449 176.300 -0.008 0.000 1.143 3 D CA 0.220 54.216 54.000 -0.007 0.000 0.871 3 D CB 1.175 41.976 40.800 0.002 0.000 1.190 3 D HN 0.651 nan 8.370 nan 0.000 0.459 4 K N 0.631 121.028 120.400 -0.004 0.000 2.209 4 K HA -0.145 4.175 4.320 0.000 0.000 0.204 4 K C 1.559 178.165 176.600 0.010 0.000 1.048 4 K CA 1.385 57.670 56.287 -0.003 0.000 0.940 4 K CB -0.112 32.387 32.500 -0.002 0.000 0.729 4 K HN 0.263 nan 8.250 nan 0.000 0.451 5 S N 0.085 115.795 115.700 0.017 0.000 2.558 5 S HA 0.271 4.741 4.470 0.000 0.000 0.217 5 S C 0.898 175.531 174.600 0.055 0.000 0.975 5 S CA -0.342 57.878 58.200 0.033 0.000 0.912 5 S CB 0.048 63.264 63.200 0.027 0.000 0.776 5 S HN 0.405 nan 8.310 nan 0.000 0.526 6 A N 1.621 124.466 122.820 0.041 0.000 2.351 6 A HA 0.620 4.940 4.320 0.000 0.000 0.257 6 A C -0.633 176.998 177.584 0.078 0.000 1.087 6 A CA -0.506 51.565 52.037 0.056 0.000 0.798 6 A CB 0.036 19.043 19.000 0.012 0.000 1.033 6 A HN 0.538 nan 8.150 nan 0.000 0.488 7 F N 2.321 122.234 119.950 -0.063 0.000 2.444 7 F HA 0.587 5.114 4.527 0.000 0.000 0.342 7 F C -0.746 174.929 175.800 -0.209 0.000 1.121 7 F CA -0.651 57.276 58.000 -0.121 0.000 0.997 7 F CB 1.701 40.641 39.000 -0.100 0.000 1.130 7 F HN 0.270 nan 8.300 nan 0.000 0.454 8 V N 6.368 125.699 119.914 -0.972 0.000 2.409 8 V HA 0.180 4.300 4.120 0.000 0.000 0.290 8 V C -0.106 175.362 176.094 -1.043 0.000 1.017 8 V CA -0.800 61.050 62.300 -0.750 0.000 0.841 8 V CB 0.966 32.547 31.823 -0.402 0.000 1.003 8 V HN 0.740 nan 8.190 nan 0.000 0.426 9 H N 7.094 125.617 119.070 -0.912 0.000 2.897 9 H HA 0.087 4.643 4.556 0.000 0.000 0.347 9 H C -1.773 173.308 175.328 -0.411 0.000 1.068 9 H CA -0.891 54.793 56.048 -0.607 0.000 1.426 9 H CB 1.992 31.582 29.762 -0.287 0.000 1.410 9 H HN 0.345 nan 8.280 nan 0.000 0.597 10 P HA -0.141 nan 4.420 nan 0.000 0.218 10 P C 1.278 178.522 177.300 -0.093 0.000 1.146 10 P CA 2.191 65.115 63.100 -0.293 0.000 0.813 10 P CB 0.129 31.639 31.700 -0.316 0.000 0.778 11 T N -4.399 110.208 114.554 0.088 0.000 3.081 11 T HA 0.310 4.660 4.350 0.000 0.000 0.255 11 T C 0.939 175.604 174.700 -0.059 0.000 1.113 11 T CA 0.007 62.103 62.100 -0.006 0.000 1.082 11 T CB -0.556 68.167 68.868 -0.242 0.000 0.939 11 T HN -0.001 nan 8.240 nan 0.000 0.506 12 A N 1.293 124.061 122.820 -0.088 0.000 2.366 12 A HA 0.646 4.966 4.320 0.000 0.000 0.249 12 A C 0.002 177.541 177.584 -0.074 0.000 1.084 12 A CA -0.572 51.404 52.037 -0.102 0.000 0.794 12 A CB -0.031 18.886 19.000 -0.138 0.000 1.034 12 A HN 0.588 nan 8.150 nan 0.000 0.491 13 I N 2.035 122.573 120.570 -0.054 0.000 2.420 13 I HA 0.262 4.432 4.170 0.000 0.000 0.282 13 I C -0.977 175.106 176.117 -0.058 0.000 1.019 13 I CA -0.442 60.829 61.300 -0.047 0.000 1.130 13 I CB 1.658 39.645 38.000 -0.021 0.000 1.262 13 I HN 0.229 nan 8.210 nan 0.000 0.454 14 V N 6.197 126.067 119.914 -0.073 0.000 2.334 14 V HA 0.244 4.364 4.120 0.000 0.000 0.281 14 V C 0.281 176.333 176.094 -0.070 0.000 1.016 14 V CA -0.710 61.547 62.300 -0.073 0.000 0.832 14 V CB 1.241 33.013 31.823 -0.086 0.000 0.999 14 V HN 0.661 nan 8.190 nan 0.000 0.439 15 E N 2.665 122.822 120.200 -0.071 0.000 2.373 15 E HA 0.155 4.505 4.350 0.000 0.000 0.267 15 E C -0.033 176.520 176.600 -0.078 0.000 1.032 15 E CA -0.397 55.956 56.400 -0.077 0.000 0.889 15 E CB 0.996 30.639 29.700 -0.095 0.000 0.984 15 E HN 0.638 nan 8.360 nan 0.000 0.425 16 E N 0.823 120.982 120.200 -0.068 0.000 2.558 16 E HA -0.004 4.346 4.350 0.000 0.000 0.255 16 E C 0.719 177.281 176.600 -0.064 0.000 0.968 16 E CA 1.582 57.947 56.400 -0.057 0.000 0.939 16 E CB 0.139 29.812 29.700 -0.045 0.000 0.921 16 E HN 0.668 nan 8.360 nan 0.000 0.477 17 G N 2.600 111.372 108.800 -0.046 0.000 2.352 17 G HA2 -0.181 3.779 3.960 0.000 0.000 0.204 17 G HA3 -0.181 3.779 3.960 0.000 0.000 0.204 17 G C 0.397 175.281 174.900 -0.028 0.000 1.004 17 G CA -0.029 45.051 45.100 -0.033 0.000 0.648 17 G HN 0.969 nan 8.290 nan 0.000 0.491 18 A N 0.301 123.092 122.820 -0.048 0.000 2.483 18 A HA 0.647 4.967 4.320 0.000 0.000 0.238 18 A C 0.694 178.265 177.584 -0.021 0.000 1.070 18 A CA 1.328 53.343 52.037 -0.037 0.000 0.770 18 A CB 0.676 19.645 19.000 -0.051 0.000 1.008 18 A HN 1.553 nan 8.150 nan 0.000 0.497 19 S N 1.777 117.472 115.700 -0.008 0.000 2.566 19 S HA 0.557 5.027 4.470 0.000 0.000 0.324 19 S C -0.674 173.922 174.600 -0.006 0.000 1.081 19 S CA -0.652 57.546 58.200 -0.004 0.000 1.105 19 S CB -0.168 63.037 63.200 0.009 0.000 0.981 19 S HN 0.453 nan 8.310 nan 0.000 0.464 20 I N 4.781 125.344 120.570 -0.012 0.000 2.355 20 I HA 0.382 4.552 4.170 0.000 0.000 0.288 20 I C 1.244 177.360 176.117 -0.003 0.000 0.999 20 I CA -0.514 60.779 61.300 -0.011 0.000 1.163 20 I CB 0.542 38.526 38.000 -0.026 0.000 1.316 20 I HN 0.716 nan 8.210 nan 0.000 0.454 21 G N 4.274 113.077 108.800 0.005 0.000 2.684 21 G HA2 0.425 4.385 3.960 0.000 0.000 0.255 21 G HA3 0.425 4.385 3.960 0.000 0.000 0.255 21 G C 0.143 175.052 174.900 0.014 0.000 1.219 21 G CA -0.369 44.736 45.100 0.009 0.000 0.901 21 G HN 0.799 nan 8.290 nan 0.000 0.548 22 A N 0.168 122.997 122.820 0.015 0.000 2.511 22 A HA 0.330 4.650 4.320 0.000 0.000 0.242 22 A C 1.185 178.786 177.584 0.028 0.000 1.069 22 A CA 0.387 52.435 52.037 0.019 0.000 0.763 22 A CB -0.144 18.864 19.000 0.015 0.000 1.001 22 A HN 1.005 nan 8.150 nan 0.000 0.498 23 N N -1.377 117.347 118.700 0.039 0.000 2.713 23 N HA -0.211 4.529 4.740 0.000 0.000 0.251 23 N C 0.357 175.911 175.510 0.074 0.000 1.117 23 N CA 1.164 54.247 53.050 0.054 0.000 0.770 23 N CB -1.573 36.935 38.487 0.035 0.000 1.137 23 N HN 1.160 nan 8.380 nan 0.000 0.566 24 A N -0.090 122.773 122.820 0.071 0.000 2.313 24 A HA 0.445 4.765 4.320 0.000 0.000 0.261 24 A C 0.133 177.811 177.584 0.157 0.000 1.090 24 A CA 0.145 52.233 52.037 0.084 0.000 0.807 24 A CB 0.415 19.443 19.000 0.047 0.000 1.055 24 A HN 0.454 nan 8.150 nan 0.000 0.492 25 H N 0.255 119.360 119.070 0.059 0.000 2.924 25 H HA 0.493 5.049 4.556 0.000 0.000 0.333 25 H C -1.435 173.947 175.328 0.090 0.000 0.979 25 H CA -0.693 55.432 56.048 0.128 0.000 1.326 25 H CB 0.691 30.501 29.762 0.080 0.000 1.600 25 H HN 0.365 nan 8.280 nan 0.000 0.520 26 I N 5.385 125.850 120.570 -0.176 0.000 2.337 26 I HA 0.285 4.456 4.170 0.000 0.000 0.285 26 I C 1.323 177.323 176.117 -0.196 0.000 1.041 26 I CA -0.160 61.059 61.300 -0.135 0.000 1.199 26 I CB 0.462 38.375 38.000 -0.146 0.000 1.370 26 I HN 0.787 nan 8.210 nan 0.000 0.470 27 G N 8.242 117.014 108.800 -0.048 0.000 2.683 27 G HA2 0.295 4.256 3.960 0.000 0.000 0.260 27 G HA3 0.295 4.256 3.960 0.000 0.000 0.260 27 G C -2.438 172.329 174.900 -0.222 0.000 1.238 27 G CA -0.670 44.418 45.100 -0.019 0.000 0.934 27 G HN 0.399 nan 8.290 nan 0.000 0.534 28 P HA 0.043 nan 4.420 nan 0.000 0.266 28 P C -0.387 176.432 177.300 -0.801 0.000 1.195 28 P CA 0.229 62.690 63.100 -1.064 0.000 0.768 28 P CB 0.206 30.926 31.700 -1.633 0.000 0.838 29 F N -1.763 118.007 119.950 -0.299 0.000 3.006 29 F HA -0.227 4.300 4.527 0.000 0.000 0.289 29 F C 0.801 176.478 175.800 -0.205 0.000 0.772 29 F CA -0.132 57.699 58.000 -0.282 0.000 1.162 29 F CB -2.839 35.851 39.000 -0.517 0.000 1.382 29 F HN 0.229 nan 8.300 nan 0.000 0.406 30 C N 1.526 120.784 119.300 -0.070 0.000 2.459 30 C HA 0.726 5.186 4.460 0.000 0.000 0.374 30 C C 0.991 175.973 174.990 -0.013 0.000 1.241 30 C CA -0.632 58.367 59.018 -0.031 0.000 2.352 30 C CB 0.873 28.578 27.740 -0.057 0.000 2.490 30 C HN 0.279 nan 8.230 nan 0.000 0.583 31 I N 2.134 122.706 120.570 0.004 0.000 2.466 31 I HA 0.429 4.599 4.170 0.000 0.000 0.289 31 I C -0.888 175.222 176.117 -0.011 0.000 1.026 31 I CA -0.289 61.010 61.300 -0.001 0.000 1.078 31 I CB 1.526 39.537 38.000 0.017 0.000 1.249 31 I HN 0.245 nan 8.210 nan 0.000 0.429 32 V N 5.138 125.034 119.914 -0.030 0.000 2.407 32 V HA 0.491 4.611 4.120 0.000 0.000 0.291 32 V C 0.709 176.771 176.094 -0.054 0.000 1.018 32 V CA -0.612 61.667 62.300 -0.035 0.000 0.842 32 V CB 1.495 33.293 31.823 -0.041 0.000 0.996 32 V HN 0.889 nan 8.190 nan 0.000 0.426 33 G N 5.138 113.903 108.800 -0.059 0.000 2.636 33 G HA2 0.325 4.285 3.960 0.000 0.000 0.246 33 G HA3 0.325 4.285 3.960 0.000 0.000 0.246 33 G C -0.906 173.903 174.900 -0.151 0.000 1.216 33 G CA -0.750 44.287 45.100 -0.105 0.000 0.854 33 G HN 0.571 nan 8.290 nan 0.000 0.572 34 P HA -0.088 nan 4.420 nan 0.000 0.226 34 P C 0.424 177.546 177.300 -0.296 0.000 1.153 34 P CA 1.267 64.182 63.100 -0.309 0.000 0.777 34 P CB 0.068 31.518 31.700 -0.418 0.000 0.794 35 H N -1.449 117.537 119.070 -0.140 0.000 2.505 35 H HA 0.249 4.805 4.556 0.000 0.000 0.286 35 H C 0.194 175.461 175.328 -0.101 0.000 1.072 35 H CA -0.744 55.195 56.048 -0.181 0.000 1.141 35 H CB 0.391 29.837 29.762 -0.525 0.000 1.550 35 H HN -0.093 nan 8.280 nan 0.000 0.547 36 V N 1.378 121.297 119.914 0.008 0.000 2.539 36 V HA 0.149 4.269 4.120 0.000 0.000 0.292 36 V C 0.152 176.257 176.094 0.017 0.000 1.045 36 V CA -0.550 61.758 62.300 0.014 0.000 0.945 36 V CB 1.935 33.754 31.823 -0.007 0.000 0.993 36 V HN 0.370 nan 8.190 nan 0.000 0.464 37 E N 4.215 124.430 120.200 0.025 0.000 2.185 37 E HA 0.488 4.838 4.350 0.000 0.000 0.261 37 E C -1.358 175.252 176.600 0.015 0.000 0.879 37 E CA -0.617 55.795 56.400 0.021 0.000 0.756 37 E CB 1.972 31.689 29.700 0.029 0.000 1.152 37 E HN 0.372 nan 8.360 nan 0.000 0.416 38 I N 2.825 123.401 120.570 0.009 0.000 2.355 38 I HA 0.273 4.443 4.170 0.000 0.000 0.288 38 I C 0.932 177.055 176.117 0.011 0.000 0.999 38 I CA -0.343 60.963 61.300 0.009 0.000 1.163 38 I CB 0.903 38.906 38.000 0.005 0.000 1.316 38 I HN 0.550 nan 8.210 nan 0.000 0.454 39 G N 4.712 113.520 108.800 0.012 0.000 2.667 39 G HA2 0.074 4.034 3.960 0.000 0.000 0.250 39 G HA3 0.074 4.034 3.960 0.000 0.000 0.250 39 G C 0.088 174.997 174.900 0.014 0.000 1.212 39 G CA -0.403 44.704 45.100 0.012 0.000 0.874 39 G HN 0.726 nan 8.290 nan 0.000 0.561 40 E N -0.446 119.762 120.200 0.014 0.000 2.529 40 E HA 0.265 4.615 4.350 0.000 0.000 0.259 40 E C 1.485 178.096 176.600 0.017 0.000 0.966 40 E CA 0.882 57.291 56.400 0.016 0.000 0.937 40 E CB -0.138 29.569 29.700 0.012 0.000 0.923 40 E HN 1.104 nan 8.360 nan 0.000 0.468 41 G N 3.404 112.218 108.800 0.024 0.000 2.189 41 G HA2 -0.301 3.659 3.960 0.000 0.000 0.267 41 G HA3 -0.301 3.659 3.960 0.000 0.000 0.267 41 G C 0.449 175.364 174.900 0.024 0.000 0.975 41 G CA 0.563 45.677 45.100 0.023 0.000 0.644 41 G HN 0.627 nan 8.290 nan 0.000 0.537 42 T N 0.692 115.262 114.554 0.027 0.000 2.901 42 T HA 0.466 4.816 4.350 0.000 0.000 0.301 42 T C 0.371 175.096 174.700 0.041 0.000 1.012 42 T CA 0.205 62.319 62.100 0.024 0.000 1.135 42 T CB 1.927 70.807 68.868 0.020 0.000 0.936 42 T HN 0.435 nan 8.240 nan 0.000 0.539 43 V N 4.894 124.820 119.914 0.021 0.000 2.495 43 V HA 0.433 4.553 4.120 0.000 0.000 0.298 43 V C -0.615 175.480 176.094 0.001 0.000 1.031 43 V CA -0.852 61.467 62.300 0.033 0.000 0.871 43 V CB 1.642 33.432 31.823 -0.055 0.000 0.988 43 V HN 0.574 nan 8.190 nan 0.000 0.432 44 L N 6.190 127.443 121.223 0.051 0.000 2.324 44 L HA 0.492 4.832 4.340 0.000 0.000 0.274 44 L C 1.302 178.180 176.870 0.013 0.000 1.012 44 L CA -0.126 54.716 54.840 0.003 0.000 0.859 44 L CB 1.285 43.348 42.059 0.007 0.000 1.224 44 L HN 0.476 nan 8.230 nan 0.000 0.429 45 K N 1.308 121.644 120.400 -0.107 0.000 2.000 45 K HA -0.067 4.253 4.320 0.000 0.000 0.218 45 K C 0.638 177.210 176.600 -0.048 0.000 1.053 45 K CA 1.432 57.642 56.287 -0.127 0.000 0.946 45 K CB -0.242 32.081 32.500 -0.295 0.000 0.723 45 K HN 0.742 nan 8.250 nan 0.000 0.446 46 S N -2.670 112.991 115.700 -0.064 0.000 2.633 46 S HA 0.262 4.732 4.470 0.000 0.000 0.271 46 S C -0.915 173.682 174.600 -0.004 0.000 1.112 46 S CA -0.548 57.619 58.200 -0.055 0.000 0.828 46 S CB 0.618 63.834 63.200 0.027 0.000 1.086 46 S HN 0.444 nan 8.310 nan 0.000 0.461 47 H N -1.640 117.425 119.070 -0.009 0.000 2.655 47 H HA -0.090 4.466 4.556 0.000 0.000 0.313 47 H C -0.253 175.061 175.328 -0.024 0.000 1.141 47 H CA 0.935 56.985 56.048 0.003 0.000 1.138 47 H CB -2.025 27.653 29.762 -0.140 0.000 1.446 47 H HN 0.665 nan 8.280 nan 0.000 0.415 48 V N 0.563 120.511 119.914 0.058 0.000 2.483 48 V HA 0.436 4.556 4.120 0.000 0.000 0.295 48 V C 0.419 176.550 176.094 0.062 0.000 1.035 48 V CA -0.828 61.505 62.300 0.056 0.000 0.896 48 V CB 2.281 34.116 31.823 0.021 0.000 0.986 48 V HN 0.097 nan 8.190 nan 0.000 0.447 49 V N 5.404 125.365 119.914 0.079 0.000 2.384 49 V HA 0.532 4.652 4.120 0.000 0.000 0.287 49 V C -0.429 175.698 176.094 0.054 0.000 1.020 49 V CA -0.396 61.944 62.300 0.066 0.000 0.850 49 V CB 1.878 33.751 31.823 0.083 0.000 0.987 49 V HN 0.628 nan 8.190 nan 0.000 0.436 50 V N 5.792 125.726 119.914 0.033 0.000 2.525 50 V HA 0.626 4.746 4.120 0.000 0.000 0.299 50 V C -0.446 175.657 176.094 0.014 0.000 1.034 50 V CA -0.634 61.682 62.300 0.028 0.000 0.863 50 V CB 1.706 33.540 31.823 0.018 0.000 0.999 50 V HN 1.078 nan 8.190 nan 0.000 0.423 51 N N 2.925 121.637 118.700 0.020 0.000 3.278 51 N HA 0.888 5.628 4.740 0.000 0.000 0.307 51 N C 0.083 175.605 175.510 0.019 0.000 1.551 51 N CA 0.034 53.087 53.050 0.005 0.000 0.794 51 N CB 1.096 39.586 38.487 0.005 0.000 1.770 51 N HN 1.196 nan 8.380 nan 0.000 0.612 52 G N -1.498 107.312 108.800 0.017 0.000 2.796 52 G HA2 -0.183 3.777 3.960 0.000 0.000 0.226 52 G HA3 -0.183 3.777 3.960 0.000 0.000 0.226 52 G C -1.278 173.627 174.900 0.008 0.000 1.381 52 G CA -0.303 44.828 45.100 0.051 0.000 0.867 52 G HN 1.004 nan 8.290 nan 0.000 0.552 53 H N 0.804 119.936 119.070 0.103 0.000 3.109 53 H HA 0.532 5.088 4.556 0.000 0.000 0.266 53 H C 0.420 175.779 175.328 0.051 0.000 1.334 53 H CA 0.956 57.048 56.048 0.072 0.000 1.456 53 H CB 0.447 30.207 29.762 -0.004 0.000 1.587 53 H HN 0.554 nan 8.280 nan 0.000 0.500 54 T N 3.591 118.209 114.554 0.107 0.000 2.848 54 T HA 0.377 4.727 4.350 0.000 0.000 0.285 54 T C -0.152 174.581 174.700 0.055 0.000 0.995 54 T CA -1.059 61.084 62.100 0.072 0.000 0.970 54 T CB 1.342 70.240 68.868 0.050 0.000 0.976 54 T HN 0.414 nan 8.240 nan 0.000 0.441 55 K N 3.029 123.456 120.400 0.046 0.000 2.358 55 K HA 0.615 4.935 4.320 0.000 0.000 0.260 55 K C -0.878 175.735 176.600 0.023 0.000 0.956 55 K CA -0.535 55.772 56.287 0.034 0.000 0.834 55 K CB 1.804 34.324 32.500 0.033 0.000 1.102 55 K HN 0.495 nan 8.250 nan 0.000 0.431 56 I N 1.994 122.575 120.570 0.019 0.000 2.433 56 I HA 0.268 4.438 4.170 0.000 0.000 0.292 56 I C 0.969 177.093 176.117 0.011 0.000 1.001 56 I CA -0.635 60.673 61.300 0.014 0.000 1.119 56 I CB 1.923 39.931 38.000 0.015 0.000 1.289 56 I HN 0.723 nan 8.210 nan 0.000 0.438 57 G N 5.723 114.528 108.800 0.007 0.000 2.441 57 G HA2 0.284 4.244 3.960 0.000 0.000 0.258 57 G HA3 0.284 4.244 3.960 0.000 0.000 0.258 57 G C 0.027 174.931 174.900 0.007 0.000 1.487 57 G CA -0.474 44.629 45.100 0.006 0.000 1.058 57 G HN 0.560 nan 8.290 nan 0.000 0.552 58 R N -0.722 119.781 120.500 0.006 0.000 2.536 58 R HA 0.323 4.663 4.340 0.000 0.000 0.279 58 R C -0.539 175.765 176.300 0.006 0.000 1.001 58 R CA -0.475 55.629 56.100 0.007 0.000 1.027 58 R CB 0.860 31.164 30.300 0.006 0.000 1.096 58 R HN 0.451 nan 8.270 nan 0.000 0.502 59 D N 0.718 121.123 120.400 0.008 0.000 2.811 59 D HA -0.186 4.454 4.640 0.000 0.000 0.231 59 D C -0.689 175.616 176.300 0.008 0.000 1.157 59 D CA 1.070 55.074 54.000 0.006 0.000 0.716 59 D CB -0.915 39.888 40.800 0.004 0.000 1.077 59 D HN 0.503 nan 8.370 nan 0.000 0.428 60 N N 0.827 119.533 118.700 0.010 0.000 2.515 60 N HA 0.258 4.998 4.740 0.000 0.000 0.279 60 N C 0.097 175.614 175.510 0.012 0.000 1.164 60 N CA 0.100 53.159 53.050 0.015 0.000 0.982 60 N CB 0.981 39.477 38.487 0.016 0.000 1.170 60 N HN 0.135 nan 8.380 nan 0.000 0.474 61 E N 1.457 121.675 120.200 0.030 0.000 2.220 61 E HA 0.397 4.747 4.350 0.000 0.000 0.256 61 E C -0.670 175.961 176.600 0.052 0.000 0.881 61 E CA -0.320 56.081 56.400 0.002 0.000 0.766 61 E CB 1.434 31.163 29.700 0.048 0.000 1.187 61 E HN 0.396 nan 8.360 nan 0.000 0.419 62 I N 3.687 124.244 120.570 -0.021 0.000 2.362 62 I HA 0.282 4.452 4.170 0.000 0.000 0.289 62 I C -0.569 175.529 176.117 -0.033 0.000 0.994 62 I CA -0.777 60.552 61.300 0.049 0.000 1.158 62 I CB 0.558 38.577 38.000 0.032 0.000 1.315 62 I HN 0.398 nan 8.210 nan 0.000 0.451 63 Y N 4.321 124.613 120.300 -0.014 0.000 2.326 63 Y HA 0.158 4.709 4.550 0.000 0.000 0.324 63 Y C 0.742 176.591 175.900 -0.085 0.000 1.291 63 Y CA -0.590 57.486 58.100 -0.040 0.000 1.348 63 Y CB 0.613 39.057 38.460 -0.026 0.000 1.294 63 Y HN 0.474 nan 8.280 nan 0.000 0.525 64 Q N 0.870 120.628 119.800 -0.070 0.000 2.369 64 Q HA -0.078 4.262 4.340 0.000 0.000 0.295 64 Q C -0.576 175.182 176.000 -0.402 0.000 1.075 64 Q CA 0.274 55.804 55.803 -0.454 0.000 0.941 64 Q CB -0.146 28.008 28.738 -0.972 0.000 1.260 64 Q HN 0.824 nan 8.270 nan 0.000 0.417 65 F N -2.869 117.164 119.950 0.137 0.000 2.884 65 F HA -0.238 4.289 4.527 0.000 0.000 0.294 65 F C 0.541 176.393 175.800 0.087 0.000 0.723 65 F CA 0.683 58.739 58.000 0.093 0.000 1.294 65 F CB -2.202 36.823 39.000 0.042 0.000 1.551 65 F HN 0.761 nan 8.300 nan 0.000 0.363 66 A N -0.156 122.772 122.820 0.180 0.000 2.302 66 A HA 0.764 5.084 4.320 0.000 0.000 0.285 66 A C 0.527 178.189 177.584 0.131 0.000 1.105 66 A CA 0.088 52.210 52.037 0.142 0.000 0.816 66 A CB 0.730 19.795 19.000 0.109 0.000 1.067 66 A HN 0.273 nan 8.150 nan 0.000 0.489 67 S N 0.867 116.641 115.700 0.123 0.000 2.707 67 S HA 0.540 5.010 4.470 0.000 0.000 0.312 67 S C -0.892 173.780 174.600 0.119 0.000 1.116 67 S CA -0.152 58.125 58.200 0.129 0.000 1.078 67 S CB 0.381 63.679 63.200 0.163 0.000 0.997 67 S HN 0.491 nan 8.310 nan 0.000 0.477 68 I N 1.943 122.569 120.570 0.094 0.000 2.406 68 I HA 0.623 4.793 4.170 0.000 0.000 0.290 68 I C 1.036 177.197 176.117 0.074 0.000 0.999 68 I CA 0.048 61.394 61.300 0.077 0.000 1.124 68 I CB 1.471 39.500 38.000 0.050 0.000 1.289 68 I HN 0.822 nan 8.210 nan 0.000 0.441 69 G N 3.523 112.371 108.800 0.080 0.000 2.176 69 G HA2 -0.269 3.691 3.960 0.000 0.000 0.253 69 G HA3 -0.269 3.691 3.960 0.000 0.000 0.253 69 G C 0.302 175.230 174.900 0.047 0.000 0.979 69 G CA 0.103 45.239 45.100 0.061 0.000 0.641 69 G HN 0.616 nan 8.290 nan 0.000 0.530 70 E N 0.474 120.716 120.200 0.070 0.000 2.422 70 E HA 0.423 4.773 4.350 0.000 0.000 0.260 70 E C 1.133 177.615 176.600 -0.197 0.000 1.108 70 E CA -0.119 56.270 56.400 -0.019 0.000 0.943 70 E CB 0.641 30.353 29.700 0.021 0.000 0.961 70 E HN 0.521 nan 8.360 nan 0.000 0.443 71 V N 4.233 124.022 119.914 -0.208 0.000 2.752 71 V HA -0.128 3.992 4.120 0.000 0.000 0.306 71 V C 0.616 176.372 176.094 -0.564 0.000 1.099 71 V CA 0.716 62.843 62.300 -0.289 0.000 1.240 71 V CB -0.523 31.264 31.823 -0.060 0.000 0.887 71 V HN 0.852 nan 8.190 nan 0.000 0.499 72 N N 4.292 122.652 118.700 -0.566 0.000 2.327 72 N HA 0.157 4.897 4.740 0.000 0.000 0.257 72 N C 0.200 175.621 175.510 -0.148 0.000 1.281 72 N CA -0.464 52.386 53.050 -0.333 0.000 0.942 72 N CB 0.403 38.799 38.487 -0.152 0.000 1.199 72 N HN 0.627 nan 8.380 nan 0.000 0.532 73 Q N -1.678 118.193 119.800 0.118 0.000 2.247 73 Q HA 0.099 4.439 4.340 0.000 0.000 0.204 73 Q C -0.692 175.358 176.000 0.084 0.000 0.872 73 Q CA -0.178 55.696 55.803 0.117 0.000 0.951 73 Q CB 0.143 28.996 28.738 0.192 0.000 1.099 73 Q HN 0.588 nan 8.270 nan 0.000 0.501 74 D N 0.843 121.227 120.400 -0.027 0.000 2.383 74 D HA 0.007 4.647 4.640 0.000 0.000 0.252 74 D C 0.843 177.149 176.300 0.010 0.000 1.166 74 D CA 0.128 54.068 54.000 -0.101 0.000 0.879 74 D CB 1.137 41.641 40.800 -0.493 0.000 1.164 74 D HN 0.171 nan 8.370 nan 0.000 0.462 75 L N 3.581 124.825 121.223 0.036 0.000 2.353 75 L HA -0.130 4.210 4.340 0.000 0.000 0.220 75 L C 2.180 179.075 176.870 0.041 0.000 1.133 75 L CA 0.889 55.756 54.840 0.044 0.000 0.798 75 L CB -0.063 42.021 42.059 0.042 0.000 0.922 75 L HN 0.335 nan 8.230 nan 0.000 0.445 76 K N -0.982 119.442 120.400 0.040 0.000 2.305 76 K HA -0.081 4.239 4.320 0.000 0.000 0.199 76 K C 0.383 177.010 176.600 0.045 0.000 1.047 76 K CA -0.022 56.288 56.287 0.038 0.000 0.976 76 K CB 0.052 32.579 32.500 0.046 0.000 0.765 76 K HN 0.015 nan 8.250 nan 0.000 0.474 77 Y N 1.287 121.547 120.300 -0.065 0.000 2.620 77 Y HA -0.011 4.539 4.550 0.000 0.000 0.330 77 Y C 0.547 176.427 175.900 -0.034 0.000 1.186 77 Y CA -0.469 57.595 58.100 -0.060 0.000 1.467 77 Y CB 0.624 39.032 38.460 -0.088 0.000 1.262 77 Y HN 0.004 nan 8.280 nan 0.000 0.550 78 A N 4.109 126.513 122.820 -0.693 0.000 2.610 78 A HA 0.489 4.809 4.320 0.000 0.000 0.291 78 A C 1.197 178.406 177.584 -0.626 0.000 1.116 78 A CA 0.190 51.930 52.037 -0.495 0.000 0.963 78 A CB -0.793 18.057 19.000 -0.249 0.000 1.220 78 A HN 1.701 nan 8.150 nan 0.000 0.530 79 G N -0.201 107.831 108.800 -1.280 0.000 2.157 79 G HA2 -0.200 3.760 3.960 0.000 0.000 0.239 79 G HA3 -0.200 3.760 3.960 0.000 0.000 0.239 79 G C -0.131 174.593 174.900 -0.292 0.000 0.982 79 G CA 0.149 44.885 45.100 -0.607 0.000 0.650 79 G HN 0.555 nan 8.290 nan 0.000 0.527 80 E N 1.356 121.333 120.200 -0.370 0.000 2.437 80 E HA 0.350 4.700 4.350 0.000 0.000 0.263 80 E C -1.691 174.992 176.600 0.139 0.000 1.030 80 E CA -0.602 55.771 56.400 -0.046 0.000 0.934 80 E CB 0.623 30.315 29.700 -0.013 0.000 0.943 80 E HN 0.234 nan 8.360 nan 0.000 0.444 81 P HA -0.020 nan 4.420 nan 0.000 0.249 81 P C -0.661 176.628 177.300 -0.019 0.000 1.737 81 P CA -0.096 63.028 63.100 0.039 0.000 1.128 81 P CB -0.294 31.323 31.700 -0.138 0.000 1.942 82 T N 1.170 115.794 114.554 0.117 0.000 2.814 82 T HA 0.574 4.924 4.350 0.000 0.000 0.284 82 T C 0.442 175.182 174.700 0.066 0.000 0.998 82 T CA -0.678 61.463 62.100 0.069 0.000 0.935 82 T CB 1.377 70.300 68.868 0.092 0.000 1.167 82 T HN 0.234 nan 8.240 nan 0.000 0.545 83 R N -1.269 119.258 120.500 0.045 0.000 2.869 83 R HA 0.796 5.136 4.340 0.000 0.000 0.263 83 R C -1.667 174.658 176.300 0.041 0.000 1.066 83 R CA -1.086 55.053 56.100 0.064 0.000 0.960 83 R CB 2.097 32.426 30.300 0.047 0.000 1.221 83 R HN 0.453 nan 8.270 nan 0.000 0.474 84 V N 0.969 120.912 119.914 0.048 0.000 2.760 84 V HA 0.357 4.477 4.120 0.000 0.000 0.309 84 V C -1.041 175.068 176.094 0.026 0.000 1.077 84 V CA -0.766 61.549 62.300 0.026 0.000 0.910 84 V CB 2.238 34.078 31.823 0.028 0.000 1.008 84 V HN 0.708 nan 8.190 nan 0.000 0.424 85 E N 4.449 124.655 120.200 0.010 0.000 2.246 85 E HA 0.660 5.011 4.350 0.000 0.000 0.266 85 E C -1.456 175.143 176.600 -0.003 0.000 0.880 85 E CA -0.524 55.881 56.400 0.008 0.000 0.762 85 E CB 2.926 32.630 29.700 0.006 0.000 1.180 85 E HN 0.506 nan 8.360 nan 0.000 0.416 86 I N 1.868 122.438 120.570 -0.001 0.000 2.545 86 I HA 0.368 4.538 4.170 0.000 0.000 0.292 86 I C 0.812 176.925 176.117 -0.007 0.000 1.040 86 I CA -0.655 60.640 61.300 -0.008 0.000 1.068 86 I CB 1.960 39.958 38.000 -0.003 0.000 1.251 86 I HN 0.633 nan 8.210 nan 0.000 0.424 87 G N 4.246 113.037 108.800 -0.015 0.000 2.679 87 G HA2 0.184 4.144 3.960 0.000 0.000 0.202 87 G HA3 0.184 4.144 3.960 0.000 0.000 0.202 87 G C -0.509 174.385 174.900 -0.011 0.000 1.566 87 G CA -0.188 44.903 45.100 -0.015 0.000 1.074 87 G HN 0.565 nan 8.290 nan 0.000 0.564 88 D N -0.631 119.761 120.400 -0.014 0.000 2.228 88 D HA 0.421 5.061 4.640 0.000 0.000 0.247 88 D C 0.161 176.454 176.300 -0.011 0.000 0.995 88 D CA -0.524 53.471 54.000 -0.009 0.000 0.903 88 D CB 1.510 42.305 40.800 -0.007 0.000 1.205 88 D HN 0.420 nan 8.370 nan 0.000 0.459 89 R N 0.075 120.574 120.500 -0.003 0.000 3.627 89 R HA -0.151 4.189 4.340 0.000 0.000 0.281 89 R C -0.254 176.046 176.300 0.000 0.000 1.140 89 R CA 0.412 56.513 56.100 0.000 0.000 0.761 89 R CB -1.571 28.727 30.300 -0.003 0.000 1.181 89 R HN 0.414 nan 8.270 nan 0.000 0.472 90 N N 1.207 119.909 118.700 0.002 0.000 2.524 90 N HA 0.209 4.949 4.740 0.000 0.000 0.283 90 N C -0.131 175.398 175.510 0.031 0.000 1.142 90 N CA -0.180 52.872 53.050 0.004 0.000 0.984 90 N CB 0.858 39.343 38.487 -0.003 0.000 1.155 90 N HN 0.124 nan 8.380 nan 0.000 0.467 91 R N 1.755 122.277 120.500 0.037 0.000 2.320 91 R HA 0.466 4.806 4.340 0.000 0.000 0.319 91 R C -0.452 175.889 176.300 0.068 0.000 0.969 91 R CA -0.396 55.754 56.100 0.083 0.000 0.857 91 R CB 0.850 31.189 30.300 0.066 0.000 1.160 91 R HN 0.467 nan 8.270 nan 0.000 0.491 92 I N 4.555 125.198 120.570 0.121 0.000 2.330 92 I HA 0.302 4.472 4.170 0.000 0.000 0.286 92 I C 0.469 176.680 176.117 0.156 0.000 1.025 92 I CA -0.835 60.522 61.300 0.096 0.000 1.197 92 I CB 0.592 38.639 38.000 0.079 0.000 1.358 92 I HN 0.275 nan 8.210 nan 0.000 0.467 93 R N 3.715 124.228 120.500 0.023 0.000 2.652 93 R HA 0.258 4.598 4.340 0.000 0.000 0.272 93 R C -0.015 176.315 176.300 0.050 0.000 1.162 93 R CA -0.820 55.234 56.100 -0.077 0.000 1.199 93 R CB 0.200 30.384 30.300 -0.194 0.000 1.166 93 R HN 0.453 nan 8.270 nan 0.000 0.597 94 E N 0.551 120.777 120.200 0.043 0.000 2.608 94 E HA -0.052 4.299 4.350 0.000 0.000 0.259 94 E C 0.087 176.772 176.600 0.142 0.000 0.951 94 E CA 0.852 57.342 56.400 0.149 0.000 0.945 94 E CB 0.075 29.883 29.700 0.180 0.000 0.916 94 E HN 0.540 nan 8.360 nan 0.000 0.477 95 S N -0.643 115.179 115.700 0.203 0.000 3.261 95 S HA -0.177 4.293 4.470 0.000 0.000 0.287 95 S C 0.381 175.040 174.600 0.099 0.000 1.281 95 S CA 0.514 58.809 58.200 0.158 0.000 1.053 95 S CB -1.429 61.838 63.200 0.113 0.000 1.251 95 S HN 0.352 nan 8.310 nan 0.000 0.659 96 V N 2.624 122.589 119.914 0.085 0.000 2.843 96 V HA 0.420 4.540 4.120 0.000 0.000 0.305 96 V C 0.963 177.089 176.094 0.053 0.000 1.065 96 V CA 0.808 63.139 62.300 0.052 0.000 1.116 96 V CB 1.347 33.191 31.823 0.035 0.000 0.968 96 V HN 0.608 nan 8.190 nan 0.000 0.487 97 T N 2.973 117.540 114.554 0.022 0.000 2.841 97 T HA 0.755 5.105 4.350 0.000 0.000 0.285 97 T C -0.857 173.748 174.700 -0.158 0.000 0.991 97 T CA -0.497 61.594 62.100 -0.015 0.000 0.966 97 T CB 1.206 70.072 68.868 -0.004 0.000 0.962 97 T HN 0.346 nan 8.240 nan 0.000 0.438 98 I N 3.178 123.686 120.570 -0.103 0.000 2.439 98 I HA 0.335 4.505 4.170 0.000 0.000 0.283 98 I C -0.107 176.026 176.117 0.027 0.000 1.023 98 I CA -0.835 60.389 61.300 -0.128 0.000 1.100 98 I CB 1.391 39.356 38.000 -0.057 0.000 1.238 98 I HN 0.700 nan 8.210 nan 0.000 0.445 99 H N 4.938 123.949 119.070 -0.097 0.000 2.483 99 H HA 0.441 4.997 4.556 0.000 0.000 0.338 99 H C -0.003 175.274 175.328 -0.085 0.000 1.152 99 H CA -1.097 54.912 56.048 -0.066 0.000 1.264 99 H CB 1.459 31.202 29.762 -0.031 0.000 1.510 99 H HN 0.532 nan 8.280 nan 0.000 0.530 100 R N 1.320 121.830 120.500 0.016 0.000 2.738 100 R HA 0.256 4.596 4.340 0.000 0.000 0.268 100 R C 0.347 176.599 176.300 -0.079 0.000 1.062 100 R CA -0.300 55.771 56.100 -0.048 0.000 1.158 100 R CB 0.279 30.526 30.300 -0.087 0.000 1.046 100 R HN 0.616 nan 8.270 nan 0.000 0.493 101 G N 0.132 108.906 108.800 -0.043 0.000 2.588 101 G HA2 0.332 4.292 3.960 0.000 0.000 0.278 101 G HA3 0.332 4.292 3.960 0.000 0.000 0.278 101 G C -0.547 174.326 174.900 -0.044 0.000 1.307 101 G CA -0.295 44.796 45.100 -0.015 0.000 1.016 101 G HN 0.810 nan 8.290 nan 0.000 0.503 102 T N -3.418 111.153 114.554 0.028 0.000 2.932 102 T HA 0.418 4.769 4.350 0.000 0.000 0.289 102 T C 1.152 175.930 174.700 0.129 0.000 1.039 102 T CA -0.523 61.634 62.100 0.095 0.000 1.024 102 T CB 1.681 70.574 68.868 0.042 0.000 1.090 102 T HN 0.165 nan 8.240 nan 0.000 0.496 103 V N 1.671 121.670 119.914 0.142 0.000 2.343 103 V HA -0.174 3.946 4.120 0.000 0.000 0.247 103 V C 2.818 178.974 176.094 0.103 0.000 1.051 103 V CA 1.828 64.187 62.300 0.099 0.000 1.036 103 V CB -1.051 30.814 31.823 0.070 0.000 0.654 103 V HN 0.871 nan 8.190 nan 0.000 0.451 104 Q N 0.633 120.504 119.800 0.119 0.000 2.181 104 Q HA -0.101 4.239 4.340 0.000 0.000 0.205 104 Q C 2.156 178.266 176.000 0.185 0.000 0.980 104 Q CA 1.691 57.573 55.803 0.131 0.000 0.862 104 Q CB -0.592 28.226 28.738 0.134 0.000 0.905 104 Q HN 0.665 nan 8.270 nan 0.000 0.429 105 G N -1.913 107.039 108.800 0.253 0.000 3.042 105 G HA2 0.345 4.305 3.960 0.000 0.000 0.212 105 G HA3 0.345 4.305 3.960 0.000 0.000 0.212 105 G C 0.792 175.820 174.900 0.214 0.000 1.166 105 G CA 0.264 45.571 45.100 0.345 0.000 0.767 105 G HN 0.476 nan 8.290 nan 0.000 0.546 106 G N -1.535 107.349 108.800 0.140 0.000 2.260 106 G HA2 0.253 4.213 3.960 0.000 0.000 0.179 106 G HA3 0.253 4.213 3.960 0.000 0.000 0.179 106 G C 1.106 176.047 174.900 0.068 0.000 1.002 106 G CA 0.727 45.884 45.100 0.095 0.000 0.677 106 G HN 1.720 nan 8.290 nan 0.000 0.486 107 G N -1.106 107.738 108.800 0.074 0.000 2.153 107 G HA2 0.078 4.038 3.960 0.000 0.000 0.252 107 G HA3 0.078 4.038 3.960 0.000 0.000 0.252 107 G C 0.134 175.055 174.900 0.034 0.000 0.994 107 G CA 1.065 46.197 45.100 0.053 0.000 0.698 107 G HN 1.991 nan 8.290 nan 0.000 0.521 108 L N 0.075 121.317 121.223 0.032 0.000 2.493 108 L HA 0.776 5.116 4.340 0.000 0.000 0.265 108 L C -0.426 176.444 176.870 0.000 0.000 0.954 108 L CA -0.313 54.537 54.840 0.016 0.000 0.844 108 L CB 2.169 44.238 42.059 0.016 0.000 1.302 108 L HN 0.050 nan 8.230 nan 0.000 0.405 109 T N 4.370 118.917 114.554 -0.013 0.000 2.770 109 T HA 0.489 4.839 4.350 0.000 0.000 0.283 109 T C -0.825 173.856 174.700 -0.032 0.000 0.988 109 T CA -0.461 61.615 62.100 -0.040 0.000 0.957 109 T CB 1.014 69.851 68.868 -0.052 0.000 0.930 109 T HN 0.565 nan 8.240 nan 0.000 0.443 110 K N 2.763 123.140 120.400 -0.039 0.000 2.378 110 K HA 0.736 5.056 4.320 0.000 0.000 0.252 110 K C -1.600 174.974 176.600 -0.045 0.000 0.931 110 K CA -0.692 55.576 56.287 -0.032 0.000 0.794 110 K CB 1.540 34.028 32.500 -0.020 0.000 1.181 110 K HN 0.349 nan 8.250 nan 0.000 0.425 111 V N 2.818 122.708 119.914 -0.041 0.000 2.656 111 V HA 0.433 4.553 4.120 0.000 0.000 0.307 111 V C 0.721 176.788 176.094 -0.044 0.000 1.051 111 V CA -0.615 61.655 62.300 -0.049 0.000 0.893 111 V CB 1.628 33.422 31.823 -0.049 0.000 0.999 111 V HN 1.053 nan 8.190 nan 0.000 0.426 112 G N 2.938 111.704 108.800 -0.057 0.000 2.873 112 G HA2 0.435 4.395 3.960 0.000 0.000 0.170 112 G HA3 0.435 4.395 3.960 0.000 0.000 0.170 112 G C 0.017 174.883 174.900 -0.057 0.000 1.608 112 G CA -0.125 44.941 45.100 -0.058 0.000 1.084 112 G HN 0.667 nan 8.290 nan 0.000 0.563 113 S N -0.518 115.139 115.700 -0.071 0.000 2.600 113 S HA 0.475 4.945 4.470 0.000 0.000 0.300 113 S C -0.773 173.777 174.600 -0.084 0.000 1.087 113 S CA -0.345 57.818 58.200 -0.062 0.000 0.965 113 S CB 1.759 64.929 63.200 -0.049 0.000 1.089 113 S HN 0.592 nan 8.310 nan 0.000 0.496 114 D N 1.049 121.413 120.400 -0.060 0.000 2.837 114 D HA -0.136 4.504 4.640 0.000 0.000 0.230 114 D C -0.582 175.673 176.300 -0.076 0.000 1.152 114 D CA 0.813 54.776 54.000 -0.062 0.000 0.736 114 D CB -1.120 39.635 40.800 -0.075 0.000 1.084 114 D HN 0.425 nan 8.370 nan 0.000 0.429 115 N N 0.430 119.090 118.700 -0.066 0.000 2.489 115 N HA 0.507 5.247 4.740 0.000 0.000 0.284 115 N C -0.203 175.283 175.510 -0.039 0.000 1.158 115 N CA -0.519 52.491 53.050 -0.067 0.000 0.965 115 N CB 1.876 40.321 38.487 -0.070 0.000 1.195 115 N HN 0.082 nan 8.380 nan 0.000 0.506 116 L N 1.923 123.123 121.223 -0.039 0.000 2.342 116 L HA 0.454 4.794 4.340 0.000 0.000 0.276 116 L C -1.367 175.483 176.870 -0.034 0.000 0.997 116 L CA -0.324 54.499 54.840 -0.029 0.000 0.838 116 L CB 0.623 42.665 42.059 -0.028 0.000 1.224 116 L HN 0.362 nan 8.230 nan 0.000 0.416 117 L N 6.272 127.476 121.223 -0.030 0.000 2.283 117 L HA 0.451 4.791 4.340 0.000 0.000 0.281 117 L C 0.178 177.026 176.870 -0.036 0.000 1.033 117 L CA -0.328 54.493 54.840 -0.031 0.000 0.848 117 L CB 1.133 43.177 42.059 -0.025 0.000 1.226 117 L HN 0.676 nan 8.230 nan 0.000 0.429 118 M N 2.219 121.795 119.600 -0.041 0.000 2.103 118 M HA 0.292 4.772 4.480 0.000 0.000 0.291 118 M C 0.378 176.656 176.300 -0.037 0.000 1.216 118 M CA -0.410 54.859 55.300 -0.052 0.000 1.132 118 M CB 0.783 33.355 32.600 -0.047 0.000 1.396 118 M HN 0.329 nan 8.290 nan 0.000 0.479 119 I N 1.993 122.538 120.570 -0.043 0.000 3.089 119 I HA -0.280 3.890 4.170 0.000 0.000 0.321 119 I C 0.543 176.660 176.117 -0.000 0.000 1.222 119 I CA 1.022 62.312 61.300 -0.017 0.000 1.452 119 I CB -0.654 37.335 38.000 -0.018 0.000 1.321 119 I HN 0.841 nan 8.210 nan 0.000 0.539 120 N N 2.301 121.011 118.700 0.018 0.000 2.753 120 N HA -0.188 4.552 4.740 0.000 0.000 0.251 120 N C 0.070 175.593 175.510 0.022 0.000 1.097 120 N CA 0.331 53.393 53.050 0.020 0.000 0.786 120 N CB -0.527 37.964 38.487 0.007 0.000 1.137 120 N HN 0.791 nan 8.380 nan 0.000 0.566 121 A N 0.543 123.372 122.820 0.016 0.000 2.407 121 A HA 0.380 4.700 4.320 0.000 0.000 0.248 121 A C 0.011 177.619 177.584 0.041 0.000 1.082 121 A CA 0.362 52.408 52.037 0.014 0.000 0.785 121 A CB 0.342 19.335 19.000 -0.013 0.000 1.020 121 A HN 0.431 nan 8.150 nan 0.000 0.489 122 H N 0.627 119.648 119.070 -0.083 0.000 2.609 122 H HA 0.626 5.182 4.556 0.000 0.000 0.344 122 H C -1.275 173.968 175.328 -0.142 0.000 1.040 122 H CA -0.703 55.267 56.048 -0.130 0.000 1.216 122 H CB 0.869 30.553 29.762 -0.130 0.000 1.529 122 H HN 0.451 nan 8.280 nan 0.000 0.519 123 I N 5.155 125.293 120.570 -0.720 0.000 2.405 123 I HA 0.439 4.609 4.170 0.000 0.000 0.280 123 I C 0.309 175.931 176.117 -0.825 0.000 1.027 123 I CA -0.702 60.244 61.300 -0.590 0.000 1.161 123 I CB 1.090 38.904 38.000 -0.310 0.000 1.300 123 I HN 0.709 nan 8.210 nan 0.000 0.463 124 A N 4.781 127.107 122.820 -0.823 0.000 2.310 124 A HA 0.295 4.615 4.320 0.000 0.000 0.260 124 A C 0.028 177.370 177.584 -0.403 0.000 1.112 124 A CA -0.198 51.510 52.037 -0.549 0.000 0.804 124 A CB -0.035 18.730 19.000 -0.391 0.000 1.081 124 A HN 0.848 nan 8.150 nan 0.000 0.499 125 H N -0.917 118.056 119.070 -0.161 0.000 3.092 125 H HA 0.226 4.782 4.556 0.000 0.000 0.332 125 H C -0.196 174.948 175.328 -0.307 0.000 1.029 125 H CA 0.407 56.335 56.048 -0.200 0.000 1.376 125 H CB -0.136 29.503 29.762 -0.204 0.000 1.329 125 H HN 0.672 nan 8.280 nan 0.000 0.598 126 D N -0.494 119.829 120.400 -0.128 0.000 3.079 126 D HA -0.230 4.410 4.640 0.000 0.000 0.214 126 D C -0.402 175.803 176.300 -0.158 0.000 1.145 126 D CA 0.957 54.880 54.000 -0.127 0.000 0.958 126 D CB -1.815 38.904 40.800 -0.135 0.000 1.117 126 D HN 0.530 nan 8.370 nan 0.000 0.416 127 C N 0.462 119.644 119.300 -0.198 0.000 2.520 127 C HA 0.519 4.979 4.460 0.000 0.000 0.376 127 C C 1.092 176.027 174.990 -0.093 0.000 1.268 127 C CA 0.066 58.988 59.018 -0.161 0.000 2.414 127 C CB 1.321 28.940 27.740 -0.202 0.000 2.521 127 C HN 0.229 nan 8.230 nan 0.000 0.618 128 T N 1.853 116.367 114.554 -0.067 0.000 2.930 128 T HA 0.407 4.757 4.350 0.000 0.000 0.313 128 T C -0.699 173.970 174.700 -0.051 0.000 1.019 128 T CA -0.209 61.863 62.100 -0.045 0.000 1.004 128 T CB 0.933 69.790 68.868 -0.018 0.000 0.987 128 T HN 0.412 nan 8.240 nan 0.000 0.456 129 V N 3.141 123.018 119.914 -0.062 0.000 2.435 129 V HA 0.681 4.801 4.120 0.000 0.000 0.290 129 V C 1.152 177.203 176.094 -0.071 0.000 1.030 129 V CA -0.342 61.917 62.300 -0.069 0.000 0.881 129 V CB 1.692 33.468 31.823 -0.078 0.000 0.983 129 V HN 0.960 nan 8.190 nan 0.000 0.445 130 G N 4.121 112.871 108.800 -0.083 0.000 2.935 130 G HA2 0.152 4.112 3.960 0.000 0.000 0.157 130 G HA3 0.152 4.112 3.960 0.000 0.000 0.157 130 G C -0.023 174.796 174.900 -0.134 0.000 1.712 130 G CA -0.370 44.669 45.100 -0.100 0.000 1.071 130 G HN 0.634 nan 8.290 nan 0.000 0.539 131 N N -0.049 118.529 118.700 -0.203 0.000 2.292 131 N HA 0.367 5.107 4.740 0.000 0.000 0.303 131 N C -0.297 174.957 175.510 -0.427 0.000 1.140 131 N CA -0.771 52.124 53.050 -0.259 0.000 0.788 131 N CB 1.948 40.287 38.487 -0.246 0.000 1.361 131 N HN 0.287 nan 8.380 nan 0.000 0.489 132 R N -1.209 119.075 120.500 -0.359 0.000 3.770 132 R HA -0.140 4.200 4.340 0.000 0.000 0.305 132 R C -0.589 175.553 176.300 -0.263 0.000 1.184 132 R CA 0.253 56.121 56.100 -0.387 0.000 0.823 132 R CB -2.707 27.094 30.300 -0.832 0.000 1.285 132 R HN 0.627 nan 8.270 nan 0.000 0.499 133 C N 0.312 119.499 119.300 -0.187 0.000 2.362 133 C HA 0.713 5.173 4.460 0.000 0.000 0.363 133 C C 1.274 176.225 174.990 -0.065 0.000 1.220 133 C CA -0.585 58.366 59.018 -0.111 0.000 2.379 133 C CB 1.131 28.807 27.740 -0.105 0.000 2.351 133 C HN 0.323 nan 8.230 nan 0.000 0.582 134 I N 1.924 122.469 120.570 -0.042 0.000 2.512 134 I HA 0.316 4.486 4.170 0.000 0.000 0.287 134 I C -1.269 174.829 176.117 -0.031 0.000 1.069 134 I CA -0.307 60.974 61.300 -0.031 0.000 1.056 134 I CB 1.324 39.315 38.000 -0.015 0.000 1.229 134 I HN 0.273 nan 8.210 nan 0.000 0.429 135 L N 5.944 127.146 121.223 -0.034 0.000 2.294 135 L HA 0.625 4.965 4.340 0.000 0.000 0.283 135 L C 0.575 177.429 176.870 -0.027 0.000 1.015 135 L CA 0.025 54.846 54.840 -0.031 0.000 0.831 135 L CB 1.431 43.469 42.059 -0.036 0.000 1.217 135 L HN 0.681 nan 8.230 nan 0.000 0.420 136 A N 3.001 125.808 122.820 -0.022 0.000 2.310 136 A HA 0.387 4.707 4.320 0.000 0.000 0.260 136 A C 0.219 177.792 177.584 -0.019 0.000 1.112 136 A CA -0.524 51.499 52.037 -0.022 0.000 0.804 136 A CB -0.019 18.968 19.000 -0.020 0.000 1.081 136 A HN 0.728 nan 8.150 nan 0.000 0.499 137 N N 1.909 120.597 118.700 -0.021 0.000 2.217 137 N HA -0.019 4.721 4.740 0.000 0.000 0.268 137 N C 0.264 175.768 175.510 -0.010 0.000 1.290 137 N CA 1.218 54.258 53.050 -0.017 0.000 0.831 137 N CB -0.262 38.214 38.487 -0.019 0.000 1.057 137 N HN 0.568 nan 8.380 nan 0.000 0.481 138 N N -1.844 116.853 118.700 -0.005 0.000 2.778 138 N HA -0.235 4.505 4.740 0.000 0.000 0.249 138 N C -0.616 174.899 175.510 0.008 0.000 1.069 138 N CA 1.065 54.115 53.050 0.001 0.000 0.831 138 N CB -1.423 37.062 38.487 -0.004 0.000 1.142 138 N HN 0.709 nan 8.380 nan 0.000 0.573 139 A N 0.604 123.427 122.820 0.005 0.000 2.520 139 A HA 0.424 4.744 4.320 0.000 0.000 0.245 139 A C 0.574 178.173 177.584 0.025 0.000 1.072 139 A CA 0.724 52.766 52.037 0.007 0.000 0.761 139 A CB 0.345 19.341 19.000 -0.006 0.000 1.004 139 A HN 0.171 nan 8.150 nan 0.000 0.499 140 T N 3.777 118.353 114.554 0.036 0.000 2.840 140 T HA 0.499 4.849 4.350 0.000 0.000 0.287 140 T C -0.441 174.293 174.700 0.057 0.000 0.991 140 T CA -0.226 61.919 62.100 0.075 0.000 0.964 140 T CB 0.639 69.549 68.868 0.070 0.000 0.954 140 T HN 0.463 nan 8.240 nan 0.000 0.438 141 L N 2.987 124.224 121.223 0.023 0.000 2.265 141 L HA 0.677 5.017 4.340 0.000 0.000 0.289 141 L C 0.922 177.761 176.870 -0.052 0.000 1.033 141 L CA -0.984 53.831 54.840 -0.042 0.000 0.814 141 L CB 0.972 42.959 42.059 -0.121 0.000 1.203 141 L HN 0.709 nan 8.230 nan 0.000 0.423 142 A N 2.820 125.620 122.820 -0.033 0.000 2.292 142 A HA 0.571 4.891 4.320 0.000 0.000 0.265 142 A C 0.756 178.175 177.584 -0.276 0.000 1.133 142 A CA 0.216 52.206 52.037 -0.078 0.000 0.807 142 A CB 0.059 19.046 19.000 -0.022 0.000 1.102 142 A HN 0.752 nan 8.150 nan 0.000 0.502 143 G N -1.897 106.624 108.800 -0.465 0.000 2.554 143 G HA2 0.400 4.360 3.960 0.000 0.000 0.238 143 G HA3 0.400 4.360 3.960 0.000 0.000 0.238 143 G C 0.186 174.676 174.900 -0.683 0.000 1.259 143 G CA 0.599 45.123 45.100 -0.960 0.000 0.843 143 G HN 1.129 nan 8.290 nan 0.000 0.582 144 H N -2.015 116.767 119.070 -0.481 0.000 2.992 144 H HA -0.174 4.382 4.556 0.000 0.000 0.266 144 H C 0.271 175.443 175.328 -0.259 0.000 1.200 144 H CA 0.691 56.491 56.048 -0.414 0.000 1.135 144 H CB -2.231 26.961 29.762 -0.951 0.000 1.282 144 H HN 0.312 nan 8.280 nan 0.000 0.351 145 V N 1.144 120.971 119.914 -0.145 0.000 2.607 145 V HA 0.321 4.441 4.120 0.000 0.000 0.289 145 V C 0.856 176.930 176.094 -0.034 0.000 1.053 145 V CA -0.119 62.146 62.300 -0.057 0.000 0.996 145 V CB 2.029 33.811 31.823 -0.069 0.000 0.995 145 V HN 0.274 nan 8.190 nan 0.000 0.476 146 S N 2.872 118.578 115.700 0.011 0.000 2.454 146 S HA 0.638 5.108 4.470 0.000 0.000 0.306 146 S C -0.607 173.999 174.600 0.009 0.000 1.100 146 S CA -0.496 57.711 58.200 0.012 0.000 1.087 146 S CB 1.688 64.913 63.200 0.042 0.000 1.019 146 S HN 0.443 nan 8.310 nan 0.000 0.480 147 V N 4.074 123.977 119.914 -0.018 0.000 2.376 147 V HA 0.332 4.452 4.120 0.000 0.000 0.287 147 V C -0.494 175.575 176.094 -0.042 0.000 1.015 147 V CA -0.928 61.355 62.300 -0.028 0.000 0.834 147 V CB 1.579 33.374 31.823 -0.046 0.000 1.001 147 V HN 0.743 nan 8.190 nan 0.000 0.428 148 D N 2.273 122.649 120.400 -0.040 0.000 2.377 148 D HA 0.199 4.839 4.640 0.000 0.000 0.245 148 D C -0.087 176.152 176.300 -0.101 0.000 1.196 148 D CA -0.370 53.595 54.000 -0.059 0.000 0.962 148 D CB 0.637 41.407 40.800 -0.050 0.000 1.127 148 D HN 0.455 nan 8.370 nan 0.000 0.471 149 D N -0.222 120.106 120.400 -0.119 0.000 2.548 149 D HA -0.088 4.552 4.640 0.000 0.000 0.231 149 D C 0.689 176.879 176.300 -0.184 0.000 1.142 149 D CA 0.496 54.365 54.000 -0.218 0.000 0.866 149 D CB 0.045 40.739 40.800 -0.177 0.000 1.190 149 D HN 0.328 nan 8.370 nan 0.000 0.469 150 F N -1.889 117.916 119.950 -0.241 0.000 2.825 150 F HA -0.312 4.215 4.527 0.000 0.000 0.358 150 F C 1.137 176.830 175.800 -0.179 0.000 0.639 150 F CA 0.668 58.519 58.000 -0.249 0.000 1.153 150 F CB -1.872 36.824 39.000 -0.507 0.000 1.610 150 F HN 0.435 nan 8.300 nan 0.000 0.305 151 A N 0.973 123.774 122.820 -0.033 0.000 2.462 151 A HA 0.549 4.869 4.320 0.000 0.000 0.243 151 A C 0.220 177.797 177.584 -0.012 0.000 1.076 151 A CA 0.237 52.260 52.037 -0.024 0.000 0.773 151 A CB 0.260 19.232 19.000 -0.047 0.000 1.010 151 A HN 0.327 nan 8.150 nan 0.000 0.493 152 I N 2.989 123.558 120.570 -0.001 0.000 2.436 152 I HA 0.273 4.444 4.170 0.000 0.000 0.289 152 I C -0.840 175.271 176.117 -0.010 0.000 1.010 152 I CA -0.482 60.816 61.300 -0.004 0.000 1.098 152 I CB 1.649 39.654 38.000 0.007 0.000 1.266 152 I HN 0.385 nan 8.210 nan 0.000 0.434 153 I N 5.358 125.919 120.570 -0.016 0.000 2.330 153 I HA 0.329 4.499 4.170 0.000 0.000 0.289 153 I C 0.961 177.069 176.117 -0.015 0.000 1.001 153 I CA -0.238 61.054 61.300 -0.015 0.000 1.193 153 I CB 0.914 38.904 38.000 -0.017 0.000 1.345 153 I HN 0.594 nan 8.210 nan 0.000 0.461 154 G N 4.290 113.081 108.800 -0.015 0.000 2.690 154 G HA2 0.313 4.273 3.960 0.000 0.000 0.239 154 G HA3 0.313 4.273 3.960 0.000 0.000 0.239 154 G C 0.529 175.420 174.900 -0.014 0.000 1.233 154 G CA -0.302 44.788 45.100 -0.018 0.000 0.847 154 G HN 0.789 nan 8.290 nan 0.000 0.588 155 G N -0.916 107.875 108.800 -0.016 0.000 2.432 155 G HA2 0.368 4.328 3.960 0.000 0.000 0.239 155 G HA3 0.368 4.328 3.960 0.000 0.000 0.239 155 G C 0.847 175.743 174.900 -0.007 0.000 1.291 155 G CA 0.085 45.177 45.100 -0.012 0.000 0.863 155 G HN 0.942 nan 8.290 nan 0.000 0.560 156 M N -0.292 119.307 119.600 -0.002 0.000 2.762 156 M HA -0.180 4.300 4.480 0.000 0.000 0.190 156 M C 0.392 176.700 176.300 0.013 0.000 0.586 156 M CA 0.802 56.105 55.300 0.005 0.000 0.620 156 M CB -2.052 30.550 32.600 0.003 0.000 2.269 156 M HN 0.471 nan 8.290 nan 0.000 0.563 157 T N 0.749 115.310 114.554 0.011 0.000 2.845 157 T HA 0.673 5.023 4.350 0.000 0.000 0.288 157 T C 0.180 174.898 174.700 0.030 0.000 0.980 157 T CA -0.043 62.068 62.100 0.018 0.000 1.071 157 T CB 1.495 70.366 68.868 0.005 0.000 0.941 157 T HN 0.372 nan 8.240 nan 0.000 0.487 158 A N 2.924 125.775 122.820 0.051 0.000 2.331 158 A HA 0.714 5.034 4.320 0.000 0.000 0.320 158 A C -0.574 177.066 177.584 0.093 0.000 1.138 158 A CA -0.639 51.449 52.037 0.085 0.000 0.790 158 A CB 0.965 20.039 19.000 0.124 0.000 1.206 158 A HN 0.662 nan 8.150 nan 0.000 0.470 159 V N 3.969 123.935 119.914 0.087 0.000 2.370 159 V HA 0.245 4.365 4.120 0.000 0.000 0.283 159 V C 0.221 176.415 176.094 0.167 0.000 1.023 159 V CA -0.457 61.880 62.300 0.062 0.000 0.857 159 V CB 0.723 32.558 31.823 0.021 0.000 0.985 159 V HN 0.986 nan 8.190 nan 0.000 0.443 160 H N 2.710 121.773 119.070 -0.012 0.000 2.757 160 H HA 0.185 4.741 4.556 0.000 0.000 0.370 160 H C 0.269 175.615 175.328 0.029 0.000 1.172 160 H CA -0.664 55.388 56.048 0.006 0.000 1.426 160 H CB 0.749 30.508 29.762 -0.004 0.000 1.438 160 H HN 0.616 nan 8.280 nan 0.000 0.612 161 Q N 0.694 120.590 119.800 0.159 0.000 2.333 161 Q HA -0.137 4.203 4.340 0.000 0.000 0.299 161 Q C -0.140 175.987 176.000 0.211 0.000 1.067 161 Q CA 0.521 56.360 55.803 0.061 0.000 0.943 161 Q CB 0.237 29.020 28.738 0.075 0.000 1.233 161 Q HN 0.607 nan 8.270 nan 0.000 0.401 162 F N -2.263 117.774 119.950 0.145 0.000 2.748 162 F HA -0.308 4.219 4.527 0.000 0.000 0.370 162 F C 0.497 176.342 175.800 0.076 0.000 0.620 162 F CA 0.112 58.173 58.000 0.103 0.000 1.233 162 F CB -2.089 36.940 39.000 0.049 0.000 1.708 162 F HN 0.496 nan 8.300 nan 0.000 0.298 163 C N 1.790 121.209 119.300 0.199 0.000 2.595 163 C HA 0.588 5.048 4.460 0.000 0.000 0.384 163 C C 1.040 176.106 174.990 0.127 0.000 1.289 163 C CA -0.469 58.640 59.018 0.152 0.000 2.372 163 C CB 0.348 28.154 27.740 0.110 0.000 2.593 163 C HN 0.199 nan 8.230 nan 0.000 0.639 164 I N 3.406 124.069 120.570 0.155 0.000 2.406 164 I HA 0.356 4.526 4.170 0.000 0.000 0.290 164 I C -0.528 175.702 176.117 0.189 0.000 0.999 164 I CA -0.235 61.170 61.300 0.176 0.000 1.124 164 I CB 1.140 39.284 38.000 0.240 0.000 1.289 164 I HN 0.344 nan 8.210 nan 0.000 0.441 165 I N 5.522 126.154 120.570 0.102 0.000 2.337 165 I HA 0.271 4.441 4.170 0.000 0.000 0.285 165 I C 0.999 177.114 176.117 -0.003 0.000 1.041 165 I CA -0.111 61.214 61.300 0.043 0.000 1.199 165 I CB 0.604 38.609 38.000 0.009 0.000 1.370 165 I HN 0.613 nan 8.210 nan 0.000 0.470 166 G N 4.681 113.430 108.800 -0.085 0.000 2.690 166 G HA2 0.297 4.257 3.960 0.000 0.000 0.239 166 G HA3 0.297 4.257 3.960 0.000 0.000 0.239 166 G C 0.347 175.125 174.900 -0.202 0.000 1.233 166 G CA -0.268 44.701 45.100 -0.219 0.000 0.847 166 G HN 0.791 nan 8.290 nan 0.000 0.588 167 A N 0.123 122.792 122.820 -0.250 0.000 2.498 167 A HA 0.405 4.725 4.320 0.000 0.000 0.239 167 A C 1.033 178.513 177.584 -0.173 0.000 1.068 167 A CA 0.490 52.402 52.037 -0.208 0.000 0.766 167 A CB -0.221 18.688 19.000 -0.153 0.000 1.003 167 A HN 1.239 nan 8.150 nan 0.000 0.497 168 H N -1.293 117.761 119.070 -0.026 0.000 3.179 168 H HA -0.159 4.397 4.556 0.000 0.000 0.250 168 H C 0.165 175.465 175.328 -0.048 0.000 1.142 168 H CA 0.808 56.846 56.048 -0.018 0.000 1.165 168 H CB -2.169 27.560 29.762 -0.054 0.000 1.253 168 H HN 0.415 nan 8.280 nan 0.000 0.325 169 V N 1.203 121.115 119.914 -0.002 0.000 2.881 169 V HA 0.173 4.293 4.120 0.000 0.000 0.303 169 V C 0.842 176.941 176.094 0.009 0.000 1.070 169 V CA 0.109 62.404 62.300 -0.008 0.000 1.074 169 V CB 1.507 33.304 31.823 -0.044 0.000 1.012 169 V HN 0.238 nan 8.190 nan 0.000 0.482 170 M N 5.315 124.923 119.600 0.013 0.000 2.093 170 M HA 0.528 5.008 4.480 0.000 0.000 0.297 170 M C -1.314 174.988 176.300 0.003 0.000 0.938 170 M CA -0.012 55.291 55.300 0.005 0.000 0.920 170 M CB 1.476 34.076 32.600 -0.001 0.000 1.517 170 M HN 0.306 nan 8.290 nan 0.000 0.427 171 V N 4.983 124.895 119.914 -0.003 0.000 2.370 171 V HA 0.728 4.848 4.120 0.000 0.000 0.283 171 V C 0.933 177.014 176.094 -0.021 0.000 1.023 171 V CA -0.756 61.542 62.300 -0.004 0.000 0.857 171 V CB 1.010 32.833 31.823 -0.001 0.000 0.985 171 V HN 0.973 nan 8.190 nan 0.000 0.443 172 G N 3.334 112.110 108.800 -0.039 0.000 2.614 172 G HA2 0.433 4.393 3.960 0.000 0.000 0.239 172 G HA3 0.433 4.393 3.960 0.000 0.000 0.239 172 G C 0.611 175.487 174.900 -0.039 0.000 1.240 172 G CA 0.221 45.285 45.100 -0.060 0.000 0.842 172 G HN 1.043 nan 8.290 nan 0.000 0.584 173 G N -1.629 107.147 108.800 -0.039 0.000 2.667 173 G HA2 0.343 4.303 3.960 0.000 0.000 0.250 173 G HA3 0.343 4.303 3.960 0.000 0.000 0.250 173 G C 0.789 175.678 174.900 -0.019 0.000 1.212 173 G CA 0.376 45.461 45.100 -0.025 0.000 0.874 173 G HN 1.544 nan 8.290 nan 0.000 0.561 174 C N -0.158 119.138 119.300 -0.006 0.000 4.235 174 C HA -0.100 4.360 4.460 0.000 0.000 0.301 174 C C 1.133 176.132 174.990 0.015 0.000 1.409 174 C CA 0.282 59.303 59.018 0.005 0.000 2.024 174 C CB -3.096 24.643 27.740 -0.001 0.000 1.286 174 C HN 0.759 nan 8.230 nan 0.000 0.746 175 S N -0.629 115.082 115.700 0.017 0.000 2.648 175 S HA 0.823 5.293 4.470 0.000 0.000 0.305 175 S C 0.374 174.995 174.600 0.035 0.000 1.094 175 S CA 0.153 58.369 58.200 0.027 0.000 0.983 175 S CB 1.996 65.203 63.200 0.012 0.000 1.101 175 S HN 0.932 nan 8.310 nan 0.000 0.514 176 G N 0.792 109.611 108.800 0.031 0.000 2.814 176 G HA2 0.521 4.481 3.960 0.000 0.000 0.300 176 G HA3 0.521 4.481 3.960 0.000 0.000 0.300 176 G C -1.113 173.641 174.900 -0.244 0.000 1.406 176 G CA -0.354 44.731 45.100 -0.025 0.000 1.041 176 G HN 0.549 nan 8.290 nan 0.000 0.532 177 V N 2.502 122.225 119.914 -0.318 0.000 2.353 177 V HA 0.422 4.542 4.120 0.000 0.000 0.264 177 V C 1.071 176.779 176.094 -0.643 0.000 1.049 177 V CA 0.278 62.383 62.300 -0.326 0.000 0.896 177 V CB 0.987 32.733 31.823 -0.128 0.000 1.025 177 V HN 0.880 nan 8.190 nan 0.000 0.475 178 A N 4.359 126.796 122.820 -0.638 0.000 2.348 178 A HA 0.359 4.679 4.320 0.000 0.000 0.224 178 A C 0.733 178.250 177.584 -0.112 0.000 1.227 178 A CA 0.199 51.908 52.037 -0.546 0.000 0.885 178 A CB 0.260 18.842 19.000 -0.698 0.000 0.933 178 A HN 0.744 nan 8.150 nan 0.000 0.506 179 Q N -0.457 119.316 119.800 -0.045 0.000 2.687 179 Q HA 0.276 4.616 4.340 0.000 0.000 0.305 179 Q C -1.636 174.433 176.000 0.116 0.000 1.006 179 Q CA -1.128 54.715 55.803 0.067 0.000 0.763 179 Q CB 1.039 29.836 28.738 0.098 0.000 1.506 179 Q HN 0.267 nan 8.270 nan 0.000 0.459 180 D N 0.961 121.475 120.400 0.190 0.000 2.345 180 D HA 0.209 4.849 4.640 0.000 0.000 0.247 180 D C -0.796 175.720 176.300 0.360 0.000 1.108 180 D CA 0.139 54.323 54.000 0.307 0.000 0.894 180 D CB 1.220 42.238 40.800 0.364 0.000 1.203 180 D HN 0.057 nan 8.370 nan 0.000 0.430 181 V N 3.945 124.028 119.914 0.283 0.000 2.357 181 V HA 0.242 4.362 4.120 0.000 0.000 0.284 181 V C -2.135 173.794 176.094 -0.276 0.000 1.018 181 V CA -1.760 60.601 62.300 0.102 0.000 0.841 181 V CB 1.545 33.398 31.823 0.051 0.000 0.991 181 V HN 0.346 nan 8.190 nan 0.000 0.437 182 P HA 0.134 nan 4.420 nan 0.000 0.269 182 P C -2.469 174.411 177.300 -0.699 0.000 1.217 182 P CA -0.870 61.591 63.100 -1.065 0.000 0.783 182 P CB -0.109 31.531 31.700 -0.100 0.000 0.898 183 P HA -0.052 nan 4.420 nan 0.000 0.272 183 P C -0.475 176.467 177.300 -0.597 0.000 1.230 183 P CA 0.371 62.963 63.100 -0.848 0.000 0.788 183 P CB 0.074 31.042 31.700 -1.219 0.000 0.949 184 Y N -3.021 117.174 120.300 -0.175 0.000 4.929 184 Y HA -0.207 4.343 4.550 0.000 0.000 0.253 184 Y C 0.575 176.455 175.900 -0.033 0.000 0.946 184 Y CA 0.142 58.165 58.100 -0.127 0.000 1.905 184 Y CB -2.575 35.782 38.460 -0.171 0.000 1.400 184 Y HN 0.043 nan 8.280 nan 0.000 0.531 185 V N 2.074 122.062 119.914 0.124 0.000 2.617 185 V HA 0.406 4.526 4.120 0.000 0.000 0.298 185 V C 0.687 176.834 176.094 0.088 0.000 1.048 185 V CA -0.964 61.431 62.300 0.158 0.000 0.964 185 V CB 2.086 34.064 31.823 0.259 0.000 1.004 185 V HN 0.116 nan 8.190 nan 0.000 0.466 186 I N 3.295 123.918 120.570 0.088 0.000 2.354 186 I HA 0.685 4.855 4.170 0.000 0.000 0.292 186 I C 0.222 176.432 176.117 0.155 0.000 0.989 186 I CA -0.139 61.207 61.300 0.076 0.000 1.188 186 I CB 1.503 39.529 38.000 0.044 0.000 1.342 186 I HN 0.726 nan 8.210 nan 0.000 0.457 187 A N 6.510 129.404 122.820 0.124 0.000 2.413 187 A HA 0.873 5.194 4.320 0.000 0.000 0.307 187 A C -1.008 176.639 177.584 0.104 0.000 1.087 187 A CA -0.442 51.705 52.037 0.184 0.000 0.750 187 A CB 2.377 21.450 19.000 0.121 0.000 1.296 187 A HN 0.593 nan 8.150 nan 0.000 0.423 188 Q N 0.232 120.128 119.800 0.159 0.000 2.594 188 Q HA 0.521 4.861 4.340 0.000 0.000 0.278 188 Q C -0.518 175.545 176.000 0.105 0.000 0.961 188 Q CA 0.486 56.295 55.803 0.010 0.000 0.844 188 Q CB 1.708 30.290 28.738 -0.260 0.000 1.475 188 Q HN 2.764 nan 8.270 nan 0.000 0.389 189 G N 2.614 111.443 108.800 0.048 0.000 2.699 189 G HA2 -0.173 3.787 3.960 0.000 0.000 0.686 189 G HA3 -0.173 3.787 3.960 0.000 0.000 0.686 189 G C -1.255 173.709 174.900 0.107 0.000 1.301 189 G CA -0.357 44.793 45.100 0.084 0.000 0.816 189 G HN 0.579 nan 8.290 nan 0.000 0.595 190 N N 0.264 119.033 118.700 0.116 0.000 2.417 190 N HA 0.485 5.225 4.740 0.000 0.000 0.274 190 N C 0.125 175.739 175.510 0.174 0.000 0.987 190 N CA -0.554 52.606 53.050 0.183 0.000 0.912 190 N CB 0.509 39.100 38.487 0.175 0.000 1.177 190 N HN 0.522 nan 8.380 nan 0.000 0.490 191 H N 0.730 119.827 119.070 0.045 0.000 2.757 191 H HA 0.244 4.800 4.556 0.000 0.000 0.370 191 H C 0.220 175.569 175.328 0.034 0.000 1.172 191 H CA -0.331 55.730 56.048 0.022 0.000 1.426 191 H CB 0.409 30.179 29.762 0.015 0.000 1.438 191 H HN 0.551 nan 8.280 nan 0.000 0.612 192 A N 1.770 124.667 122.820 0.129 0.000 2.425 192 A HA 0.461 4.781 4.320 0.000 0.000 0.249 192 A C 0.452 178.109 177.584 0.122 0.000 1.084 192 A CA 0.218 52.325 52.037 0.117 0.000 0.781 192 A CB -0.185 18.851 19.000 0.061 0.000 1.019 192 A HN 0.803 nan 8.150 nan 0.000 0.490 193 T N 0.177 114.830 114.554 0.164 0.000 2.906 193 T HA 0.783 5.133 4.350 0.000 0.000 0.295 193 T C -3.198 171.515 174.700 0.022 0.000 1.075 193 T CA -2.035 60.083 62.100 0.030 0.000 1.005 193 T CB 2.121 70.935 68.868 -0.089 0.000 1.136 193 T HN 0.456 nan 8.240 nan 0.000 0.498 194 P HA 0.357 nan 4.420 nan 0.000 0.279 194 P C -1.043 176.085 177.300 -0.287 0.000 1.239 194 P CA -0.492 62.517 63.100 -0.151 0.000 0.789 194 P CB 0.433 31.859 31.700 -0.457 0.000 0.933 195 F N 1.666 121.607 119.950 -0.014 0.000 2.810 195 F HA 0.462 4.989 4.527 0.000 0.000 0.353 195 F C 1.294 177.037 175.800 -0.096 0.000 1.227 195 F CA 0.315 58.297 58.000 -0.030 0.000 1.210 195 F CB 0.483 39.462 39.000 -0.036 0.000 1.039 195 F HN 0.640 nan 8.300 nan 0.000 0.509 196 G N -0.227 108.516 108.800 -0.095 0.000 2.466 196 G HA2 0.031 3.991 3.960 0.000 0.000 0.316 196 G HA3 0.031 3.991 3.960 0.000 0.000 0.316 196 G C -1.513 173.079 174.900 -0.513 0.000 1.270 196 G CA -0.971 43.805 45.100 -0.541 0.000 0.982 196 G HN -0.011 nan 8.290 nan 0.000 0.506 197 V N 0.758 120.404 119.914 -0.447 0.000 2.617 197 V HA 0.503 4.623 4.120 0.000 0.000 0.298 197 V C 0.763 176.777 176.094 -0.132 0.000 1.048 197 V CA -0.271 61.893 62.300 -0.227 0.000 0.964 197 V CB 1.709 33.407 31.823 -0.208 0.000 1.004 197 V HN 0.826 nan 8.190 nan 0.000 0.466 198 N N 3.370 122.024 118.700 -0.078 0.000 3.103 198 N HA 0.165 4.905 4.740 0.000 0.000 0.305 198 N C 0.949 176.382 175.510 -0.129 0.000 1.232 198 N CA 0.194 53.199 53.050 -0.075 0.000 1.190 198 N CB -0.346 38.123 38.487 -0.030 0.000 1.461 198 N HN 0.667 nan 8.380 nan 0.000 0.538 199 I N -0.095 120.395 120.570 -0.133 0.000 2.163 199 I HA -0.268 3.902 4.170 0.000 0.000 0.243 199 I C 2.068 178.107 176.117 -0.130 0.000 1.085 199 I CA 1.050 62.262 61.300 -0.148 0.000 1.347 199 I CB -0.075 37.855 38.000 -0.117 0.000 1.044 199 I HN 0.390 nan 8.210 nan 0.000 0.408 200 E N 1.418 121.563 120.200 -0.092 0.000 2.110 200 E HA -0.163 4.187 4.350 0.000 0.000 0.193 200 E C 2.129 178.685 176.600 -0.073 0.000 0.988 200 E CA 1.634 57.992 56.400 -0.069 0.000 0.804 200 E CB -0.547 29.124 29.700 -0.048 0.000 0.745 200 E HN 0.428 nan 8.360 nan 0.000 0.458 201 G N 0.502 109.253 108.800 -0.082 0.000 2.418 201 G HA2 -0.213 3.747 3.960 0.000 0.000 0.217 201 G HA3 -0.213 3.747 3.960 0.000 0.000 0.217 201 G C 1.590 176.397 174.900 -0.156 0.000 1.158 201 G CA 0.877 45.934 45.100 -0.071 0.000 0.771 201 G HN 0.305 nan 8.290 nan 0.000 0.545 202 L N -0.161 120.882 121.223 -0.300 0.000 2.083 202 L HA -0.048 4.292 4.340 0.000 0.000 0.209 202 L C 2.938 179.702 176.870 -0.177 0.000 1.083 202 L CA 1.194 55.712 54.840 -0.537 0.000 0.752 202 L CB -0.362 41.236 42.059 -0.768 0.000 0.899 202 L HN 0.187 nan 8.230 nan 0.000 0.433 203 K N 0.268 120.601 120.400 -0.112 0.000 2.032 203 K HA -0.173 4.147 4.320 0.000 0.000 0.209 203 K C 2.192 178.791 176.600 -0.002 0.000 1.048 203 K CA 1.499 57.765 56.287 -0.034 0.000 0.927 203 K CB -0.126 32.349 32.500 -0.042 0.000 0.712 203 K HN 0.210 nan 8.250 nan 0.000 0.441 204 R N 0.323 120.815 120.500 -0.014 0.000 2.237 204 R HA -0.040 4.300 4.340 0.000 0.000 0.219 204 R C 1.417 177.732 176.300 0.025 0.000 1.080 204 R CA 0.856 56.960 56.100 0.007 0.000 0.995 204 R CB 0.029 30.334 30.300 0.008 0.000 0.875 204 R HN 0.050 nan 8.270 nan 0.000 0.462 205 R N -0.684 119.835 120.500 0.032 0.000 2.466 205 R HA 0.153 4.493 4.340 0.000 0.000 0.279 205 R C 0.558 176.919 176.300 0.102 0.000 0.976 205 R CA 0.454 56.583 56.100 0.048 0.000 1.081 205 R CB 1.054 31.334 30.300 -0.034 0.000 1.215 205 R HN 0.303 nan 8.270 nan 0.000 0.546 206 G N 0.307 109.159 108.800 0.088 0.000 2.159 206 G HA2 -0.288 3.672 3.960 0.000 0.000 0.256 206 G HA3 -0.288 3.672 3.960 0.000 0.000 0.256 206 G C -0.075 174.821 174.900 -0.006 0.000 0.977 206 G CA -0.445 44.668 45.100 0.021 0.000 0.652 206 G HN 0.190 nan 8.290 nan 0.000 0.531 207 F N 2.557 122.429 119.950 -0.130 0.000 2.529 207 F HA 0.480 5.007 4.527 0.000 0.000 0.365 207 F C 1.541 177.279 175.800 -0.102 0.000 1.102 207 F CA 0.033 57.950 58.000 -0.139 0.000 1.271 207 F CB 0.941 39.812 39.000 -0.216 0.000 1.120 207 F HN 0.311 nan 8.300 nan 0.000 0.579 208 S N 3.700 119.421 115.700 0.034 0.000 2.624 208 S HA 0.239 4.709 4.470 0.000 0.000 0.263 208 S C 1.453 176.064 174.600 0.019 0.000 1.287 208 S CA -0.734 57.476 58.200 0.017 0.000 0.990 208 S CB 0.970 64.173 63.200 0.004 0.000 0.950 208 S HN 0.789 nan 8.310 nan 0.000 0.561 209 R N 0.438 120.939 120.500 0.001 0.000 2.105 209 R HA -0.138 4.202 4.340 0.000 0.000 0.239 209 R C 1.640 177.916 176.300 -0.039 0.000 1.135 209 R CA 1.917 58.005 56.100 -0.019 0.000 0.967 209 R CB -0.482 29.808 30.300 -0.016 0.000 0.861 209 R HN 0.804 nan 8.270 nan 0.000 0.442 210 E N 0.309 120.497 120.200 -0.019 0.000 2.077 210 E HA -0.122 4.228 4.350 0.000 0.000 0.193 210 E C 1.824 178.331 176.600 -0.155 0.000 0.989 210 E CA 1.517 57.886 56.400 -0.052 0.000 0.800 210 E CB -0.276 29.478 29.700 0.091 0.000 0.746 210 E HN 0.455 nan 8.360 nan 0.000 0.452 211 A N 0.728 123.525 122.820 -0.039 0.000 1.898 211 A HA -0.146 4.174 4.320 0.000 0.000 0.216 211 A C 2.268 179.795 177.584 -0.096 0.000 1.181 211 A CA 1.228 53.251 52.037 -0.025 0.000 0.620 211 A CB -0.674 18.379 19.000 0.089 0.000 0.819 211 A HN 0.198 nan 8.150 nan 0.000 0.442 212 I N -0.425 120.095 120.570 -0.083 0.000 2.226 212 I HA -0.226 3.944 4.170 0.000 0.000 0.245 212 I C 2.523 178.547 176.117 -0.155 0.000 1.100 212 I CA 1.767 62.975 61.300 -0.153 0.000 1.374 212 I CB -0.738 37.186 38.000 -0.127 0.000 1.057 212 I HN 0.255 nan 8.210 nan 0.000 0.413 213 T N 0.807 115.269 114.554 -0.154 0.000 2.777 213 T HA -0.113 4.237 4.350 0.000 0.000 0.266 213 T C 2.088 176.671 174.700 -0.196 0.000 1.040 213 T CA 1.392 63.399 62.100 -0.155 0.000 1.141 213 T CB -0.264 68.514 68.868 -0.151 0.000 0.868 213 T HN 0.475 nan 8.240 nan 0.000 0.444 214 A N 1.182 123.805 122.820 -0.328 0.000 1.902 214 A HA -0.033 4.287 4.320 0.000 0.000 0.217 214 A C 2.277 179.799 177.584 -0.103 0.000 1.181 214 A CA 1.242 53.065 52.037 -0.357 0.000 0.623 214 A CB -0.799 17.807 19.000 -0.656 0.000 0.818 214 A HN 0.520 nan 8.150 nan 0.000 0.443 215 I N -0.928 119.597 120.570 -0.075 0.000 2.226 215 I HA -0.279 3.891 4.170 0.000 0.000 0.245 215 I C 2.776 178.952 176.117 0.100 0.000 1.100 215 I CA 1.415 62.748 61.300 0.056 0.000 1.374 215 I CB -0.311 37.559 38.000 -0.217 0.000 1.057 215 I HN 0.300 nan 8.210 nan 0.000 0.413 216 R N 0.532 121.033 120.500 0.002 0.000 2.096 216 R HA -0.126 4.214 4.340 0.000 0.000 0.235 216 R C 2.074 178.422 176.300 0.081 0.000 1.127 216 R CA 1.331 57.452 56.100 0.035 0.000 0.968 216 R CB -0.391 29.887 30.300 -0.036 0.000 0.861 216 R HN 0.401 nan 8.270 nan 0.000 0.440 217 N N 0.813 119.522 118.700 0.014 0.000 2.188 217 N HA -0.112 4.628 4.740 0.000 0.000 0.184 217 N C 1.636 177.143 175.510 -0.005 0.000 1.018 217 N CA 1.433 54.486 53.050 0.006 0.000 0.858 217 N CB -0.257 38.214 38.487 -0.028 0.000 0.989 217 N HN 0.218 nan 8.380 nan 0.000 0.426 218 A N 0.221 123.021 122.820 -0.033 0.000 1.898 218 A HA -0.171 4.149 4.320 0.000 0.000 0.216 218 A C 2.142 179.578 177.584 -0.247 0.000 1.181 218 A CA 0.973 52.889 52.037 -0.200 0.000 0.620 218 A CB -0.951 17.832 19.000 -0.361 0.000 0.819 218 A HN 0.399 nan 8.150 nan 0.000 0.442 219 Y N 0.857 121.060 120.300 -0.161 0.000 2.181 219 Y HA -0.224 4.326 4.550 0.000 0.000 0.288 219 Y C 2.245 178.157 175.900 0.020 0.000 1.146 219 Y CA 2.339 60.435 58.100 -0.007 0.000 1.164 219 Y CB -0.168 38.373 38.460 0.136 0.000 0.982 219 Y HN 0.268 nan 8.280 nan 0.000 0.515 220 K N 0.011 120.508 120.400 0.161 0.000 2.097 220 K HA -0.173 4.147 4.320 0.000 0.000 0.206 220 K C 2.050 178.617 176.600 -0.054 0.000 1.049 220 K CA 1.673 58.010 56.287 0.084 0.000 0.933 220 K CB -0.338 32.218 32.500 0.094 0.000 0.717 220 K HN 0.365 nan 8.250 nan 0.000 0.442 221 L N 0.807 121.972 121.223 -0.097 0.000 2.012 221 L HA -0.220 4.120 4.340 0.000 0.000 0.210 221 L C 2.360 179.103 176.870 -0.211 0.000 1.073 221 L CA 1.322 56.084 54.840 -0.130 0.000 0.748 221 L CB -0.421 41.561 42.059 -0.128 0.000 0.891 221 L HN 0.184 nan 8.230 nan 0.000 0.431 222 I N -1.728 118.638 120.570 -0.341 0.000 2.202 222 I HA -0.291 3.879 4.170 0.000 0.000 0.242 222 I C 1.679 177.418 176.117 -0.630 0.000 1.091 222 I CA 1.549 62.519 61.300 -0.550 0.000 1.368 222 I CB -0.136 37.382 38.000 -0.804 0.000 1.058 222 I HN 0.186 nan 8.210 nan 0.000 0.410 223 Y N -0.478 119.631 120.300 -0.319 0.000 2.467 223 Y HA 0.252 4.802 4.550 0.000 0.000 0.250 223 Y C 2.321 178.128 175.900 -0.155 0.000 1.155 223 Y CA 0.383 58.319 58.100 -0.274 0.000 1.249 223 Y CB -0.191 37.995 38.460 -0.457 0.000 1.146 223 Y HN -0.006 nan 8.280 nan 0.000 0.524 224 R N -0.256 120.241 120.500 -0.006 0.000 2.320 224 R HA 0.103 4.443 4.340 0.000 0.000 0.193 224 R C 2.137 178.432 176.300 -0.009 0.000 0.885 224 R CA 0.937 57.048 56.100 0.018 0.000 1.085 224 R CB -1.131 29.199 30.300 0.051 0.000 1.253 224 R HN 0.264 nan 8.270 nan 0.000 0.636 225 S N -0.709 114.970 115.700 -0.035 0.000 2.387 225 S HA 0.149 4.619 4.470 0.000 0.000 0.230 225 S C 2.087 176.665 174.600 -0.036 0.000 1.035 225 S CA 1.860 60.038 58.200 -0.037 0.000 1.014 225 S CB -0.393 62.774 63.200 -0.055 0.000 0.836 225 S HN 1.979 nan 8.310 nan 0.000 0.466 226 G N 0.753 109.526 108.800 -0.045 0.000 2.176 226 G HA2 -0.258 3.702 3.960 0.000 0.000 0.253 226 G HA3 -0.258 3.702 3.960 0.000 0.000 0.253 226 G C -0.077 174.794 174.900 -0.049 0.000 0.979 226 G CA 0.252 45.330 45.100 -0.038 0.000 0.641 226 G HN 0.686 nan 8.290 nan 0.000 0.530 227 K N 2.133 122.494 120.400 -0.065 0.000 2.298 227 K HA 0.471 4.791 4.320 0.000 0.000 0.280 227 K C 1.177 177.721 176.600 -0.092 0.000 1.032 227 K CA 0.244 56.489 56.287 -0.070 0.000 0.958 227 K CB 0.768 33.224 32.500 -0.072 0.000 0.978 227 K HN 0.410 nan 8.250 nan 0.000 0.472 228 T N 0.233 114.737 114.554 -0.082 0.000 2.908 228 T HA -0.078 4.272 4.350 0.000 0.000 0.325 228 T C 1.276 175.894 174.700 -0.137 0.000 1.092 228 T CA -0.627 61.416 62.100 -0.095 0.000 1.125 228 T CB 0.416 69.239 68.868 -0.076 0.000 1.016 228 T HN 0.501 nan 8.240 nan 0.000 0.550 229 L N 1.045 122.169 121.223 -0.165 0.000 2.043 229 L HA -0.097 4.243 4.340 0.000 0.000 0.212 229 L C 2.076 178.793 176.870 -0.255 0.000 1.075 229 L CA 2.024 56.714 54.840 -0.251 0.000 0.752 229 L CB -1.060 40.843 42.059 -0.260 0.000 0.891 229 L HN 0.764 nan 8.230 nan 0.000 0.432 230 D N -0.637 119.656 120.400 -0.178 0.000 2.264 230 D HA -0.141 4.499 4.640 0.000 0.000 0.208 230 D C 2.062 178.291 176.300 -0.119 0.000 0.966 230 D CA 1.007 54.919 54.000 -0.146 0.000 0.864 230 D CB 0.114 40.854 40.800 -0.100 0.000 0.933 230 D HN 0.585 nan 8.370 nan 0.000 0.499 231 E N -0.367 119.767 120.200 -0.111 0.000 2.230 231 E HA -0.021 4.329 4.350 0.000 0.000 0.192 231 E C 2.061 178.606 176.600 -0.093 0.000 0.987 231 E CA 0.203 56.552 56.400 -0.084 0.000 0.841 231 E CB 0.484 30.142 29.700 -0.071 0.000 0.783 231 E HN 0.098 nan 8.360 nan 0.000 0.481 232 V N 1.734 121.568 119.914 -0.134 0.000 2.591 232 V HA -0.181 3.939 4.120 0.000 0.000 0.249 232 V C 2.034 178.051 176.094 -0.128 0.000 1.053 232 V CA 1.344 63.560 62.300 -0.140 0.000 1.068 232 V CB -0.334 31.370 31.823 -0.197 0.000 0.689 232 V HN 0.150 nan 8.190 nan 0.000 0.462 233 K N 0.713 121.001 120.400 -0.186 0.000 2.015 233 K HA -0.179 4.141 4.320 0.000 0.000 0.216 233 K C -0.010 176.590 176.600 -0.001 0.000 1.052 233 K CA 2.150 58.359 56.287 -0.129 0.000 0.937 233 K CB -1.505 30.888 32.500 -0.178 0.000 0.719 233 K HN 0.462 nan 8.250 nan 0.000 0.446 234 P HA -0.155 nan 4.420 nan 0.000 0.220 234 P C 0.688 178.003 177.300 0.025 0.000 1.148 234 P CA 1.440 64.549 63.100 0.015 0.000 0.803 234 P CB 0.056 31.755 31.700 -0.002 0.000 0.782 235 E N -0.086 120.118 120.200 0.007 0.000 2.072 235 E HA -0.086 4.264 4.350 0.000 0.000 0.191 235 E C 2.281 178.907 176.600 0.043 0.000 0.985 235 E CA 0.846 57.254 56.400 0.014 0.000 0.801 235 E CB -0.385 29.307 29.700 -0.013 0.000 0.750 235 E HN 0.297 nan 8.360 nan 0.000 0.452 236 I N 1.111 121.715 120.570 0.056 0.000 2.315 236 I HA -0.221 3.949 4.170 0.000 0.000 0.248 236 I C 2.557 178.768 176.117 0.156 0.000 1.117 236 I CA 0.727 62.092 61.300 0.108 0.000 1.404 236 I CB -0.274 37.823 38.000 0.162 0.000 1.071 236 I HN 0.054 nan 8.210 nan 0.000 0.419 237 A N 0.310 123.218 122.820 0.146 0.000 1.933 237 A HA -0.267 4.053 4.320 0.000 0.000 0.218 237 A C 2.285 179.934 177.584 0.107 0.000 1.175 237 A CA 1.874 53.994 52.037 0.139 0.000 0.628 237 A CB -0.595 18.474 19.000 0.115 0.000 0.814 237 A HN 0.488 nan 8.150 nan 0.000 0.444 238 E N -0.603 119.647 120.200 0.085 0.000 2.038 238 E HA -0.221 4.129 4.350 0.000 0.000 0.195 238 E C 1.917 178.568 176.600 0.086 0.000 1.000 238 E CA 1.438 57.878 56.400 0.067 0.000 0.803 238 E CB -0.233 29.498 29.700 0.051 0.000 0.750 238 E HN 0.414 nan 8.360 nan 0.000 0.448 239 L N 1.005 122.298 121.223 0.117 0.000 2.079 239 L HA -0.140 4.201 4.340 0.000 0.000 0.210 239 L C 2.217 179.216 176.870 0.215 0.000 1.081 239 L CA 2.235 57.183 54.840 0.181 0.000 0.752 239 L CB -0.790 41.377 42.059 0.181 0.000 0.896 239 L HN 0.204 nan 8.230 nan 0.000 0.433 240 A N -0.802 122.130 122.820 0.188 0.000 2.125 240 A HA -0.100 4.220 4.320 0.000 0.000 0.219 240 A C 2.266 179.909 177.584 0.097 0.000 1.156 240 A CA 1.591 53.737 52.037 0.182 0.000 0.671 240 A CB -0.970 18.143 19.000 0.188 0.000 0.794 240 A HN 0.574 nan 8.150 nan 0.000 0.459 241 E N -0.795 119.440 120.200 0.058 0.000 2.204 241 E HA -0.112 4.238 4.350 0.000 0.000 0.195 241 E C 1.864 178.424 176.600 -0.066 0.000 0.990 241 E CA 1.897 58.301 56.400 0.007 0.000 0.821 241 E CB -1.056 28.648 29.700 0.007 0.000 0.750 241 E HN 0.618 nan 8.360 nan 0.000 0.477 242 T N -1.253 113.214 114.554 -0.146 0.000 3.046 242 T HA 0.206 4.556 4.350 0.000 0.000 0.242 242 T C -0.269 174.084 174.700 -0.578 0.000 1.018 242 T CA 0.342 62.188 62.100 -0.424 0.000 1.131 242 T CB 0.012 68.483 68.868 -0.661 0.000 0.904 242 T HN 0.458 nan 8.240 nan 0.000 0.459 243 Y N 2.089 122.417 120.300 0.047 0.000 2.575 243 Y HA 0.329 4.879 4.550 0.000 0.000 0.326 243 Y C -1.822 174.120 175.900 0.070 0.000 0.979 243 Y CA -3.156 54.974 58.100 0.049 0.000 1.286 243 Y CB 1.113 39.607 38.460 0.056 0.000 1.093 243 Y HN 0.006 nan 8.280 nan 0.000 0.501 244 P HA -0.216 nan 4.420 nan 0.000 0.216 244 P C 0.553 177.950 177.300 0.161 0.000 1.150 244 P CA 1.596 64.766 63.100 0.117 0.000 0.843 244 P CB 0.581 32.317 31.700 0.060 0.000 0.787 245 E N -0.219 120.085 120.200 0.173 0.000 2.267 245 E HA -0.105 4.245 4.350 0.000 0.000 0.197 245 E C 1.955 178.745 176.600 0.317 0.000 0.998 245 E CA 0.767 57.305 56.400 0.230 0.000 0.830 245 E CB -0.997 28.824 29.700 0.202 0.000 0.751 245 E HN 0.138 nan 8.360 nan 0.000 0.491 246 V N 0.796 120.901 119.914 0.318 0.000 3.041 246 V HA -0.150 3.970 4.120 0.000 0.000 0.260 246 V C 2.095 178.434 176.094 0.409 0.000 1.105 246 V CA 1.166 63.732 62.300 0.443 0.000 1.125 246 V CB -0.342 31.718 31.823 0.395 0.000 0.730 246 V HN 0.216 nan 8.190 nan 0.000 0.479 247 K N 0.905 121.467 120.400 0.270 0.000 2.280 247 K HA -0.129 4.191 4.320 0.000 0.000 0.202 247 K C 2.121 178.817 176.600 0.159 0.000 1.047 247 K CA 1.139 57.551 56.287 0.208 0.000 0.942 247 K CB -0.189 32.401 32.500 0.150 0.000 0.739 247 K HN 0.455 nan 8.250 nan 0.000 0.457 248 A N 0.719 123.609 122.820 0.117 0.000 1.948 248 A HA -0.169 4.151 4.320 0.000 0.000 0.220 248 A C 1.744 179.223 177.584 -0.174 0.000 1.177 248 A CA 1.330 53.327 52.037 -0.065 0.000 0.636 248 A CB -0.684 18.190 19.000 -0.209 0.000 0.815 248 A HN 0.343 nan 8.150 nan 0.000 0.449 249 F N 0.437 120.363 119.950 -0.040 0.000 2.113 249 F HA -0.120 4.407 4.527 0.000 0.000 0.297 249 F C 2.800 178.334 175.800 -0.444 0.000 1.103 249 F CA 1.857 59.667 58.000 -0.316 0.000 1.248 249 F CB -1.118 37.808 39.000 -0.123 0.000 0.999 249 F HN 0.135 nan 8.300 nan 0.000 0.475 250 T N -0.383 114.278 114.554 0.178 0.000 2.684 250 T HA -0.199 4.151 4.350 0.000 0.000 0.267 250 T C 1.445 176.241 174.700 0.161 0.000 1.036 250 T CA 1.813 64.074 62.100 0.267 0.000 1.148 250 T CB -0.434 68.580 68.868 0.242 0.000 0.863 250 T HN 0.149 nan 8.240 nan 0.000 0.436 251 D N 0.456 120.915 120.400 0.097 0.000 2.144 251 D HA -0.040 4.600 4.640 0.000 0.000 0.199 251 D C 1.685 178.019 176.300 0.057 0.000 0.984 251 D CA 0.606 54.651 54.000 0.074 0.000 0.834 251 D CB -0.480 40.356 40.800 0.059 0.000 0.955 251 D HN 0.389 nan 8.370 nan 0.000 0.465 252 F N 0.932 120.792 119.950 -0.149 0.000 2.113 252 F HA -0.179 4.348 4.527 0.000 0.000 0.297 252 F C 1.877 177.645 175.800 -0.054 0.000 1.103 252 F CA 1.120 59.016 58.000 -0.172 0.000 1.248 252 F CB -0.377 38.424 39.000 -0.332 0.000 0.999 252 F HN -0.208 nan 8.300 nan 0.000 0.475 253 F N 1.064 120.991 119.950 -0.040 0.000 2.161 253 F HA -0.093 4.434 4.527 0.000 0.000 0.300 253 F C 2.649 178.347 175.800 -0.171 0.000 1.089 253 F CA 0.925 58.828 58.000 -0.162 0.000 1.282 253 F CB -1.774 37.252 39.000 0.044 0.000 1.010 253 F HN 0.107 nan 8.300 nan 0.000 0.485 254 A N -0.092 122.780 122.820 0.087 0.000 2.067 254 A HA -0.135 4.186 4.320 0.000 0.000 0.219 254 A C 2.231 179.798 177.584 -0.029 0.000 1.158 254 A CA 1.309 53.368 52.037 0.037 0.000 0.661 254 A CB -0.521 18.511 19.000 0.054 0.000 0.801 254 A HN 0.377 nan 8.150 nan 0.000 0.452 255 R N -0.762 119.678 120.500 -0.100 0.000 2.237 255 R HA 0.146 4.486 4.340 0.000 0.000 0.195 255 R C 0.927 177.134 176.300 -0.154 0.000 0.956 255 R CA 0.456 56.494 56.100 -0.103 0.000 1.029 255 R CB -0.018 30.235 30.300 -0.079 0.000 0.972 255 R HN 0.332 nan 8.270 nan 0.000 0.493 256 S N 0.678 116.198 115.700 -0.300 0.000 2.537 256 S HA -0.009 4.461 4.470 0.000 0.000 0.286 256 S C 1.040 175.576 174.600 -0.107 0.000 1.299 256 S CA 0.481 58.516 58.200 -0.275 0.000 1.067 256 S CB 0.695 63.645 63.200 -0.416 0.000 0.864 256 S HN 0.451 nan 8.310 nan 0.000 0.494 257 T N 2.222 116.744 114.554 -0.052 0.000 3.080 257 T HA 0.342 4.692 4.350 0.000 0.000 0.280 257 T C 1.049 175.740 174.700 -0.015 0.000 0.926 257 T CA -0.544 61.534 62.100 -0.037 0.000 0.883 257 T CB 0.104 68.944 68.868 -0.047 0.000 1.194 257 T HN 0.495 nan 8.240 nan 0.000 0.541 258 R N 1.548 122.062 120.500 0.023 0.000 2.397 258 R HA 0.498 4.839 4.340 0.000 0.000 0.241 258 R C 1.245 177.584 176.300 0.066 0.000 0.914 258 R CA 0.692 56.823 56.100 0.052 0.000 1.071 258 R CB 0.318 30.676 30.300 0.096 0.000 1.116 258 R HN 0.668 nan 8.270 nan 0.000 0.524 259 G N 1.284 110.120 108.800 0.060 0.000 2.758 259 G HA2 -0.243 3.717 3.960 0.000 0.000 0.686 259 G HA3 -0.243 3.717 3.960 0.000 0.000 0.686 259 G C -1.036 173.956 174.900 0.153 0.000 1.389 259 G CA -0.914 44.235 45.100 0.083 0.000 0.845 259 G HN 0.048 nan 8.290 nan 0.000 0.572 260 L N 0.869 122.207 121.223 0.192 0.000 2.375 260 L HA 0.620 4.960 4.340 0.000 0.000 0.271 260 L C 1.492 178.509 176.870 0.246 0.000 1.107 260 L CA -0.622 54.391 54.840 0.287 0.000 0.806 260 L CB 1.270 43.528 42.059 0.332 0.000 1.146 260 L HN 0.748 nan 8.230 nan 0.000 0.447 261 I N 0.061 120.784 120.570 0.254 0.000 2.754 261 I HA 0.437 4.607 4.170 0.000 0.000 0.285 261 I C 0.133 176.372 176.117 0.203 0.000 1.166 261 I CA -0.257 61.149 61.300 0.177 0.000 1.417 261 I CB 0.445 38.521 38.000 0.127 0.000 1.382 261 I HN 0.590 nan 8.210 nan 0.000 0.588 262 R N 0.000 120.566 120.500 0.110 0.000 2.786 262 R HA 0.000 4.340 4.340 0.000 0.000 0.208 262 R CA 0.000 56.142 56.100 0.071 0.000 0.921 262 R CB 0.000 30.396 30.300 0.160 0.000 0.687 262 R HN 0.000 nan 8.270 nan 0.000 0.535