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 2xq3_1_A DATA FIRST_RESID 7 DATA SEQUENCE PPPIADEPLT VNTGIYLIEC YSLDDKAETF KVNAFLSLSW KDRRLAFDPV DATA SEQUENCE RSGVRVKTYE PEAIWIPEIR FVNVENARDA DVVDISVSPD GTVQYLERFS DATA SEQUENCE ARVLSPLDFR RYPFDSQTLH IYLIVRSVDT RNIVLAVDLE KVGKNDDVFL DATA SEQUENCE TGWDIESFTA VVKPANFALE DRLESKLDYQ LRISRQYFSY IPNIILPMLF DATA SEQUENCE ILFISWTAFW STSYEANVTL VVSTLIAHIA FNILVETNLP KTPYMTYTGA DATA SEQUENCE IIFMIYLFYF VAVIEVTVQH YLKVESQPAR AASITRASRI AFPVVFLLAN DATA SEQUENCE IILAFLFFGF 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.197 177.300 -0.172 0.000 1.155 7 P CA 0.000 63.135 63.100 0.058 0.000 0.800 7 P CB 0.000 31.752 31.700 0.086 0.000 0.726 8 P HA 0.215 nan 4.420 nan 0.000 0.271 8 P C -2.376 174.439 177.300 -0.808 0.000 1.218 8 P CA -1.296 60.985 63.100 -1.365 0.000 0.780 8 P CB -0.204 30.902 31.700 -0.990 0.000 0.901 9 P HA 0.206 nan 4.420 nan 0.000 0.274 9 P C 0.143 177.273 177.300 -0.284 0.000 1.291 9 P CA -0.134 62.729 63.100 -0.396 0.000 0.815 9 P CB -0.012 31.532 31.700 -0.261 0.000 0.897 10 I N 2.502 122.955 120.570 -0.194 0.000 2.872 10 I HA 0.058 4.234 4.170 0.010 0.000 0.287 10 I C 1.176 177.232 176.117 -0.102 0.000 1.197 10 I CA 0.242 61.460 61.300 -0.138 0.000 1.390 10 I CB -0.321 37.621 38.000 -0.097 0.000 1.400 10 I HN 0.338 nan 8.210 nan 0.000 0.544 11 A N 5.569 128.329 122.820 -0.100 0.000 2.352 11 A HA 0.512 4.838 4.320 0.010 0.000 0.299 11 A C 0.453 178.006 177.584 -0.052 0.000 1.160 11 A CA -0.580 51.416 52.037 -0.068 0.000 0.933 11 A CB 0.791 19.749 19.000 -0.070 0.000 1.387 11 A HN 0.691 nan 8.150 nan 0.000 0.487 12 D N -0.925 119.453 120.400 -0.037 0.000 2.454 12 D HA 0.203 4.849 4.640 0.010 0.000 0.214 12 D C -0.127 176.156 176.300 -0.028 0.000 1.088 12 D CA 0.591 54.573 54.000 -0.030 0.000 0.855 12 D CB 0.741 41.528 40.800 -0.022 0.000 1.025 12 D HN 0.450 nan 8.370 nan 0.000 0.502 13 E N -0.203 119.980 120.200 -0.028 0.000 2.460 13 E HA 0.355 4.711 4.350 0.010 0.000 0.277 13 E C -2.647 173.937 176.600 -0.027 0.000 1.010 13 E CA -1.956 54.429 56.400 -0.025 0.000 0.838 13 E CB 0.732 30.421 29.700 -0.018 0.000 1.448 13 E HN -0.298 nan 8.360 nan 0.000 0.462 14 P HA -0.023 nan 4.420 nan 0.000 0.253 14 P C -0.219 177.075 177.300 -0.011 0.000 1.170 14 P CA 0.062 63.149 63.100 -0.022 0.000 0.806 14 P CB -0.250 31.439 31.700 -0.019 0.000 0.775 15 L N 4.296 125.510 121.223 -0.015 0.000 2.513 15 L HA 0.133 4.478 4.340 0.010 0.000 0.272 15 L C 0.127 177.020 176.870 0.038 0.000 1.187 15 L CA 0.934 55.782 54.840 0.013 0.000 0.895 15 L CB 0.011 42.066 42.059 -0.007 0.000 1.147 15 L HN 0.171 nan 8.230 nan 0.000 0.483 16 T N 5.141 119.733 114.554 0.064 0.000 2.780 16 T HA 0.431 4.787 4.350 0.010 0.000 0.294 16 T C -0.381 174.399 174.700 0.133 0.000 0.949 16 T CA -0.303 61.842 62.100 0.075 0.000 1.074 16 T CB 0.659 69.564 68.868 0.061 0.000 0.910 16 T HN 0.456 nan 8.240 nan 0.000 0.501 17 V N 6.245 126.229 119.914 0.116 0.000 2.370 17 V HA 0.343 4.469 4.120 0.010 0.000 0.283 17 V C 0.273 176.458 176.094 0.150 0.000 1.023 17 V CA -1.043 61.357 62.300 0.167 0.000 0.857 17 V CB 1.366 33.238 31.823 0.082 0.000 0.985 17 V HN 0.781 nan 8.190 nan 0.000 0.443 18 N N 3.572 122.385 118.700 0.189 0.000 2.426 18 N HA 0.353 5.099 4.740 0.010 0.000 0.257 18 N C 0.102 175.710 175.510 0.165 0.000 1.002 18 N CA -0.136 53.003 53.050 0.148 0.000 0.942 18 N CB 1.987 40.548 38.487 0.124 0.000 1.112 18 N HN 0.820 nan 8.380 nan 0.000 0.499 19 T N -0.966 113.683 114.554 0.159 0.000 2.952 19 T HA 0.853 5.208 4.350 0.010 0.000 0.286 19 T C 0.403 175.236 174.700 0.222 0.000 1.024 19 T CA -0.949 61.265 62.100 0.190 0.000 1.029 19 T CB 2.236 71.227 68.868 0.205 0.000 1.094 19 T HN 0.419 nan 8.240 nan 0.000 0.515 20 G N 0.140 109.064 108.800 0.207 0.000 2.655 20 G HA2 0.559 4.525 3.960 0.010 0.000 0.296 20 G HA3 0.559 4.525 3.960 0.010 0.000 0.296 20 G C -1.729 173.247 174.900 0.126 0.000 1.485 20 G CA -0.946 44.278 45.100 0.207 0.000 0.869 20 G HN 0.894 nan 8.290 nan 0.000 0.540 21 I N 1.152 121.776 120.570 0.091 0.000 2.468 21 I HA 0.259 4.435 4.170 0.010 0.000 0.285 21 I C -1.455 174.886 176.117 0.374 0.000 1.039 21 I CA -0.792 60.618 61.300 0.184 0.000 1.074 21 I CB 2.444 40.441 38.000 -0.007 0.000 1.228 21 I HN 0.544 nan 8.210 nan 0.000 0.436 22 Y N 7.391 127.889 120.300 0.329 0.000 2.717 22 Y HA 0.469 5.025 4.550 0.010 0.000 0.329 22 Y C -0.078 175.926 175.900 0.173 0.000 1.017 22 Y CA -0.612 57.654 58.100 0.278 0.000 1.275 22 Y CB 0.566 39.209 38.460 0.305 0.000 1.109 22 Y HN 0.406 nan 8.280 nan 0.000 0.511 23 L N 7.034 128.251 121.223 -0.011 0.000 2.628 23 L HA -0.082 4.264 4.340 0.010 0.000 0.274 23 L C 0.886 177.616 176.870 -0.233 0.000 1.209 23 L CA 0.744 55.517 54.840 -0.112 0.000 0.930 23 L CB 0.357 42.324 42.059 -0.153 0.000 1.183 23 L HN 0.744 nan 8.230 nan 0.000 0.492 24 I N 0.617 121.092 120.570 -0.157 0.000 3.039 24 I HA 0.116 4.292 4.170 0.010 0.000 0.270 24 I C 0.627 176.703 176.117 -0.068 0.000 1.150 24 I CA 0.608 61.833 61.300 -0.125 0.000 1.448 24 I CB 0.285 38.176 38.000 -0.180 0.000 1.197 24 I HN 0.559 nan 8.210 nan 0.000 0.450 25 E N 0.034 120.212 120.200 -0.036 0.000 2.292 25 E HA 0.426 4.782 4.350 0.010 0.000 0.272 25 E C -1.743 174.946 176.600 0.149 0.000 0.881 25 E CA -0.384 56.068 56.400 0.087 0.000 0.754 25 E CB 2.785 32.548 29.700 0.105 0.000 1.201 25 E HN -0.037 nan 8.360 nan 0.000 0.425 26 C N 3.120 122.549 119.300 0.215 0.000 2.498 26 C HA 0.855 5.321 4.460 0.010 0.000 0.316 26 C C -1.123 174.028 174.990 0.269 0.000 1.209 26 C CA -0.567 58.532 59.018 0.136 0.000 1.518 26 C CB -0.065 27.681 27.740 0.010 0.000 2.147 26 C HN 0.776 nan 8.230 nan 0.000 0.483 27 Y N -0.987 119.308 120.300 -0.008 0.000 2.818 27 Y HA 0.552 5.107 4.550 0.010 0.000 0.341 27 Y C 0.399 176.278 175.900 -0.034 0.000 1.283 27 Y CA -0.803 57.254 58.100 -0.071 0.000 1.075 27 Y CB 0.109 38.515 38.460 -0.091 0.000 1.370 27 Y HN 0.419 nan 8.280 nan 0.000 0.448 28 S N 0.693 116.464 115.700 0.119 0.000 3.427 28 S HA -0.234 4.242 4.470 0.010 0.000 0.373 28 S C -0.279 174.334 174.600 0.022 0.000 0.973 28 S CA 0.776 59.019 58.200 0.071 0.000 1.218 28 S CB -1.232 62.045 63.200 0.128 0.000 0.912 28 S HN 0.657 nan 8.310 nan 0.000 0.483 29 L N 1.893 123.125 121.223 0.015 0.000 2.500 29 L HA 0.125 4.471 4.340 0.010 0.000 0.272 29 L C 0.359 177.292 176.870 0.105 0.000 1.149 29 L CA 0.303 55.146 54.840 0.005 0.000 0.897 29 L CB 0.382 42.301 42.059 -0.233 0.000 1.178 29 L HN 0.173 nan 8.230 nan 0.000 0.473 30 D N 3.870 124.334 120.400 0.107 0.000 2.473 30 D HA 0.076 4.722 4.640 0.010 0.000 0.226 30 D C 0.373 176.783 176.300 0.184 0.000 1.089 30 D CA -0.330 53.749 54.000 0.131 0.000 0.883 30 D CB 1.161 42.011 40.800 0.084 0.000 1.029 30 D HN 0.642 nan 8.370 nan 0.000 0.517 31 D N 1.908 122.470 120.400 0.270 0.000 2.149 31 D HA -0.168 4.478 4.640 0.010 0.000 0.198 31 D C 1.909 178.379 176.300 0.284 0.000 0.990 31 D CA 0.982 55.232 54.000 0.417 0.000 0.839 31 D CB 0.514 41.616 40.800 0.503 0.000 0.948 31 D HN 0.249 nan 8.370 nan 0.000 0.460 32 K N 0.284 120.756 120.400 0.120 0.000 2.002 32 K HA -0.026 4.299 4.320 0.010 0.000 0.209 32 K C 2.016 178.661 176.600 0.074 0.000 1.048 32 K CA 1.219 57.529 56.287 0.039 0.000 0.930 32 K CB -0.257 32.247 32.500 0.006 0.000 0.714 32 K HN 0.140 nan 8.250 nan 0.000 0.438 33 A N 0.724 123.595 122.820 0.085 0.000 2.123 33 A HA -0.037 4.289 4.320 0.010 0.000 0.214 33 A C -0.054 177.589 177.584 0.097 0.000 1.152 33 A CA 0.387 52.467 52.037 0.072 0.000 0.728 33 A CB -0.058 18.971 19.000 0.048 0.000 0.814 33 A HN 0.446 nan 8.150 nan 0.000 0.464 34 E N 0.339 120.625 120.200 0.144 0.000 2.287 34 E HA -0.159 4.197 4.350 0.010 0.000 0.229 34 E C -0.065 176.596 176.600 0.102 0.000 1.194 34 E CA 0.668 57.157 56.400 0.148 0.000 0.704 34 E CB -2.580 27.216 29.700 0.160 0.000 1.216 34 E HN 0.807 nan 8.360 nan 0.000 0.381 35 T N -1.817 112.795 114.554 0.096 0.000 2.865 35 T HA 0.825 5.181 4.350 0.010 0.000 0.294 35 T C -0.544 174.236 174.700 0.133 0.000 1.119 35 T CA -0.916 61.230 62.100 0.077 0.000 1.007 35 T CB 2.182 71.049 68.868 -0.002 0.000 1.225 35 T HN 0.385 nan 8.240 nan 0.000 0.515 36 F N -1.304 118.550 119.950 -0.159 0.000 2.668 36 F HA 0.837 5.370 4.527 0.010 0.000 0.309 36 F C -1.459 174.158 175.800 -0.306 0.000 1.117 36 F CA -1.374 56.481 58.000 -0.242 0.000 0.951 36 F CB 1.508 40.330 39.000 -0.297 0.000 1.323 36 F HN 0.653 nan 8.300 nan 0.000 0.451 37 K N 2.219 122.286 120.400 -0.556 0.000 2.185 37 K HA 0.719 5.045 4.320 0.010 0.000 0.269 37 K C -1.469 174.565 176.600 -0.943 0.000 0.987 37 K CA -1.053 54.734 56.287 -0.833 0.000 0.865 37 K CB 2.294 34.260 32.500 -0.890 0.000 1.090 37 K HN 0.638 nan 8.250 nan 0.000 0.450 38 V N 2.694 122.216 119.914 -0.653 0.000 2.823 38 V HA 0.470 4.596 4.120 0.010 0.000 0.312 38 V C -1.579 174.306 176.094 -0.349 0.000 1.072 38 V CA -0.676 61.391 62.300 -0.389 0.000 0.937 38 V CB 2.080 33.768 31.823 -0.225 0.000 1.013 38 V HN 0.833 nan 8.190 nan 0.000 0.430 39 N N 4.161 122.714 118.700 -0.244 0.000 2.448 39 N HA 0.850 5.596 4.740 0.010 0.000 0.279 39 N C -0.894 174.378 175.510 -0.396 0.000 1.025 39 N CA 0.327 53.164 53.050 -0.354 0.000 0.898 39 N CB 1.929 40.356 38.487 -0.100 0.000 1.303 39 N HN 1.071 nan 8.380 nan 0.000 0.495 40 A N 1.964 124.391 122.820 -0.655 0.000 2.588 40 A HA 0.679 5.005 4.320 0.010 0.000 0.290 40 A C -1.587 176.020 177.584 0.038 0.000 1.136 40 A CA -0.559 51.315 52.037 -0.271 0.000 0.681 40 A CB 0.609 19.593 19.000 -0.026 0.000 1.282 40 A HN 0.374 nan 8.150 nan 0.000 0.421 41 F N 0.007 120.116 119.950 0.265 0.000 2.384 41 F HA 0.582 5.115 4.527 0.010 0.000 0.338 41 F C 0.079 176.112 175.800 0.390 0.000 1.103 41 F CA -0.858 57.317 58.000 0.291 0.000 1.157 41 F CB 1.586 40.723 39.000 0.228 0.000 1.167 41 F HN 0.342 nan 8.300 nan 0.000 0.529 42 L N 2.815 124.345 121.223 0.511 0.000 2.319 42 L HA 0.482 4.828 4.340 0.010 0.000 0.281 42 L C -0.672 176.290 176.870 0.154 0.000 1.005 42 L CA -0.199 54.816 54.840 0.292 0.000 0.828 42 L CB 1.281 43.455 42.059 0.193 0.000 1.227 42 L HN 0.424 nan 8.230 nan 0.000 0.415 43 S N 6.422 122.217 115.700 0.159 0.000 2.520 43 S HA 0.687 5.163 4.470 0.010 0.000 0.324 43 S C -0.365 174.358 174.600 0.204 0.000 1.069 43 S CA -0.479 57.795 58.200 0.123 0.000 1.121 43 S CB 0.481 63.739 63.200 0.096 0.000 0.971 43 S HN 0.521 nan 8.310 nan 0.000 0.463 44 L N 2.644 124.058 121.223 0.319 0.000 2.322 44 L HA 0.838 5.184 4.340 0.010 0.000 0.269 44 L C 0.068 177.153 176.870 0.359 0.000 1.012 44 L CA -0.575 54.487 54.840 0.370 0.000 0.815 44 L CB 1.925 44.254 42.059 0.451 0.000 1.295 44 L HN 0.737 nan 8.230 nan 0.000 0.438 45 S N 0.194 116.128 115.700 0.390 0.000 2.556 45 S HA 0.696 5.172 4.470 0.010 0.000 0.280 45 S C -1.789 173.057 174.600 0.409 0.000 1.141 45 S CA -0.906 57.453 58.200 0.264 0.000 0.883 45 S CB 1.228 64.475 63.200 0.077 0.000 1.103 45 S HN 0.768 nan 8.310 nan 0.000 0.453 46 W N 1.248 122.581 121.300 0.056 0.000 3.153 46 W HA 0.662 5.328 4.660 0.010 0.000 0.316 46 W C -1.635 174.907 176.519 0.038 0.000 1.255 46 W CA -0.984 56.397 57.345 0.060 0.000 1.192 46 W CB 0.719 30.245 29.460 0.110 0.000 1.400 46 W HN 0.893 nan 8.180 nan 0.000 0.568 47 K N 2.125 122.627 120.400 0.171 0.000 2.285 47 K HA 0.254 4.579 4.320 0.010 0.000 0.286 47 K C -0.838 175.854 176.600 0.153 0.000 1.072 47 K CA -0.202 56.113 56.287 0.047 0.000 0.913 47 K CB 1.372 33.890 32.500 0.029 0.000 1.067 47 K HN 0.459 nan 8.250 nan 0.000 0.479 48 D N 4.938 125.364 120.400 0.042 0.000 2.551 48 D HA 0.102 4.748 4.640 0.010 0.000 0.294 48 D C 1.012 177.304 176.300 -0.014 0.000 1.201 48 D CA -0.634 53.426 54.000 0.100 0.000 0.941 48 D CB 0.473 41.390 40.800 0.196 0.000 0.995 48 D HN 0.713 nan 8.370 nan 0.000 0.502 49 R N 0.992 121.482 120.500 -0.015 0.000 2.204 49 R HA -0.214 4.132 4.340 0.010 0.000 0.253 49 R C 1.805 178.086 176.300 -0.032 0.000 1.172 49 R CA 0.742 56.824 56.100 -0.031 0.000 0.994 49 R CB -0.390 29.899 30.300 -0.018 0.000 0.874 49 R HN 0.180 nan 8.270 nan 0.000 0.462 50 R N 1.786 122.270 120.500 -0.025 0.000 2.159 50 R HA -0.076 4.269 4.340 0.010 0.000 0.237 50 R C 1.367 177.655 176.300 -0.020 0.000 1.131 50 R CA 1.515 57.602 56.100 -0.021 0.000 0.982 50 R CB -0.097 30.189 30.300 -0.023 0.000 0.868 50 R HN 0.505 nan 8.270 nan 0.000 0.453 51 L N -2.785 118.406 121.223 -0.053 0.000 3.209 51 L HA 0.593 4.939 4.340 0.010 0.000 0.279 51 L C -0.175 176.607 176.870 -0.146 0.000 1.301 51 L CA -0.837 53.965 54.840 -0.065 0.000 1.004 51 L CB 0.867 42.858 42.059 -0.114 0.000 1.402 51 L HN -0.142 nan 8.230 nan 0.000 0.577 52 A N 1.500 124.262 122.820 -0.095 0.000 2.425 52 A HA 0.572 4.898 4.320 0.010 0.000 0.242 52 A C -0.116 177.529 177.584 0.102 0.000 1.077 52 A CA 0.037 52.019 52.037 -0.092 0.000 0.781 52 A CB 0.193 19.179 19.000 -0.022 0.000 1.020 52 A HN 0.629 nan 8.150 nan 0.000 0.494 53 F N 0.135 120.102 119.950 0.029 0.000 2.946 53 F HA 0.351 4.884 4.527 0.010 0.000 0.399 53 F C -0.515 175.296 175.800 0.019 0.000 1.269 53 F CA -1.974 56.045 58.000 0.032 0.000 1.165 53 F CB -1.568 37.464 39.000 0.053 0.000 2.380 53 F HN 0.729 nan 8.300 nan 0.000 0.589 54 D N 1.505 122.045 120.400 0.234 0.000 3.060 54 D HA -0.219 4.427 4.640 0.010 0.000 0.209 54 D C -1.768 174.501 176.300 -0.052 0.000 1.232 54 D CA 0.639 54.679 54.000 0.067 0.000 0.841 54 D CB -0.564 40.256 40.800 0.034 0.000 0.863 54 D HN 0.361 nan 8.370 nan 0.000 0.389 55 P HA -0.296 nan 4.420 nan 0.000 0.213 55 P C 1.659 178.888 177.300 -0.117 0.000 1.176 55 P CA 1.296 64.328 63.100 -0.114 0.000 0.919 55 P CB 0.060 31.751 31.700 -0.016 0.000 0.791 56 V N 1.390 121.268 119.914 -0.060 0.000 2.255 56 V HA -0.242 3.883 4.120 0.010 0.000 0.247 56 V C 2.804 178.861 176.094 -0.061 0.000 1.051 56 V CA 2.085 64.354 62.300 -0.052 0.000 1.018 56 V CB -1.383 30.423 31.823 -0.028 0.000 0.641 56 V HN 0.030 nan 8.190 nan 0.000 0.445 57 R N 1.261 121.730 120.500 -0.052 0.000 2.185 57 R HA -0.103 4.243 4.340 0.010 0.000 0.247 57 R C 1.122 177.382 176.300 -0.066 0.000 1.159 57 R CA 1.593 57.666 56.100 -0.045 0.000 0.988 57 R CB -0.680 29.604 30.300 -0.026 0.000 0.871 57 R HN 0.744 nan 8.270 nan 0.000 0.458 58 S N -3.005 112.628 115.700 -0.110 0.000 2.672 58 S HA 0.517 4.993 4.470 0.010 0.000 0.271 58 S C 0.578 175.062 174.600 -0.192 0.000 1.171 58 S CA -0.209 57.914 58.200 -0.128 0.000 0.817 58 S CB 1.452 64.584 63.200 -0.114 0.000 1.150 58 S HN 0.337 nan 8.310 nan 0.000 0.478 59 G N 0.637 109.334 108.800 -0.172 0.000 2.648 59 G HA2 -0.127 3.839 3.960 0.010 0.000 0.357 59 G HA3 -0.127 3.839 3.960 0.010 0.000 0.357 59 G C 0.591 175.377 174.900 -0.190 0.000 1.342 59 G CA 2.448 47.434 45.100 -0.191 0.000 0.978 59 G HN 2.187 nan 8.290 nan 0.000 0.532 60 V N -3.720 116.058 119.914 -0.227 0.000 3.204 60 V HA 0.761 4.887 4.120 0.010 0.000 0.308 60 V C 1.727 177.731 176.094 -0.151 0.000 1.324 60 V CA 0.610 62.819 62.300 -0.152 0.000 1.042 60 V CB 1.017 32.788 31.823 -0.088 0.000 1.167 60 V HN 0.972 nan 8.190 nan 0.000 0.478 61 R N -0.547 119.922 120.500 -0.052 0.000 2.080 61 R HA 0.059 4.405 4.340 0.010 0.000 0.236 61 R C -0.005 176.369 176.300 0.122 0.000 1.137 61 R CA 2.109 58.219 56.100 0.017 0.000 0.943 61 R CB -0.064 30.248 30.300 0.019 0.000 0.846 61 R HN 0.672 nan 8.270 nan 0.000 0.431 62 V N 0.564 120.557 119.914 0.133 0.000 2.841 62 V HA 0.241 4.367 4.120 0.010 0.000 0.310 62 V C -1.261 174.978 176.094 0.241 0.000 1.090 62 V CA -1.074 61.383 62.300 0.262 0.000 0.930 62 V CB 1.870 33.768 31.823 0.125 0.000 1.014 62 V HN 0.073 nan 8.190 nan 0.000 0.425 63 K N 1.684 122.327 120.400 0.404 0.000 2.307 63 K HA 0.521 4.847 4.320 0.010 0.000 0.263 63 K C -0.342 176.274 176.600 0.027 0.000 0.973 63 K CA 0.014 56.435 56.287 0.223 0.000 0.846 63 K CB 1.421 34.221 32.500 0.499 0.000 1.100 63 K HN 0.717 nan 8.250 nan 0.000 0.438 64 T N 4.896 119.410 114.554 -0.066 0.000 2.779 64 T HA 0.226 4.582 4.350 0.010 0.000 0.296 64 T C -0.834 173.771 174.700 -0.158 0.000 0.938 64 T CA 0.327 62.398 62.100 -0.048 0.000 1.119 64 T CB -0.203 68.649 68.868 -0.026 0.000 0.891 64 T HN 0.356 nan 8.240 nan 0.000 0.526 65 Y N 1.632 121.963 120.300 0.051 0.000 2.528 65 Y HA 0.503 5.059 4.550 0.010 0.000 0.335 65 Y C 0.664 176.600 175.900 0.060 0.000 1.093 65 Y CA -1.220 56.915 58.100 0.057 0.000 1.134 65 Y CB 1.222 39.718 38.460 0.060 0.000 1.253 65 Y HN 0.468 nan 8.280 nan 0.000 0.478 66 E N 2.147 122.496 120.200 0.247 0.000 2.318 66 E HA 0.247 4.602 4.350 0.010 0.000 0.265 66 E C -1.841 174.862 176.600 0.171 0.000 1.069 66 E CA -1.965 54.536 56.400 0.168 0.000 0.893 66 E CB 0.848 30.622 29.700 0.122 0.000 1.076 66 E HN 0.241 nan 8.360 nan 0.000 0.414 67 P HA -0.241 nan 4.420 nan 0.000 0.216 67 P C 0.544 177.880 177.300 0.061 0.000 1.154 67 P CA 1.463 64.624 63.100 0.102 0.000 0.865 67 P CB 0.155 31.911 31.700 0.093 0.000 0.789 68 E N -0.175 120.065 120.200 0.067 0.000 2.110 68 E HA -0.180 4.176 4.350 0.010 0.000 0.193 68 E C 1.957 178.594 176.600 0.062 0.000 0.988 68 E CA 1.570 58.002 56.400 0.053 0.000 0.804 68 E CB -1.348 28.386 29.700 0.056 0.000 0.745 68 E HN 0.198 nan 8.360 nan 0.000 0.458 69 A N 2.575 125.450 122.820 0.093 0.000 1.829 69 A HA -0.076 4.250 4.320 0.010 0.000 0.216 69 A C 1.388 178.976 177.584 0.007 0.000 1.207 69 A CA 0.812 52.901 52.037 0.087 0.000 0.622 69 A CB -0.629 18.500 19.000 0.216 0.000 0.846 69 A HN 0.150 nan 8.150 nan 0.000 0.447 70 I N -1.630 118.900 120.570 -0.066 0.000 2.892 70 I HA -0.025 4.151 4.170 0.010 0.000 0.287 70 I C 0.291 176.472 176.117 0.108 0.000 1.205 70 I CA -1.019 60.259 61.300 -0.037 0.000 1.409 70 I CB -0.676 37.303 38.000 -0.035 0.000 1.367 70 I HN 0.606 nan 8.210 nan 0.000 0.597 71 W N 6.919 128.225 121.300 0.011 0.000 2.304 71 W HA 0.468 5.133 4.660 0.010 0.000 0.313 71 W C -0.542 175.973 176.519 -0.007 0.000 1.323 71 W CA -0.331 57.007 57.345 -0.013 0.000 1.223 71 W CB 0.426 29.865 29.460 -0.035 0.000 1.237 71 W HN 0.266 nan 8.180 nan 0.000 0.535 72 I N 7.313 127.270 120.570 -1.023 0.000 2.569 72 I HA 0.409 4.585 4.170 0.010 0.000 0.296 72 I C -2.258 172.811 176.117 -1.746 0.000 1.028 72 I CA -2.642 57.919 61.300 -1.231 0.000 1.082 72 I CB 1.481 39.096 38.000 -0.640 0.000 1.264 72 I HN 0.263 nan 8.210 nan 0.000 0.429 73 P HA 0.271 nan 4.420 nan 0.000 0.281 73 P C -0.817 176.109 177.300 -0.623 0.000 1.252 73 P CA -0.307 62.112 63.100 -1.135 0.000 0.778 73 P CB 0.544 31.745 31.700 -0.831 0.000 0.895 74 E N 2.452 122.410 120.200 -0.404 0.000 2.159 74 E HA 0.126 4.481 4.350 0.010 0.000 0.272 74 E C -0.193 176.313 176.600 -0.156 0.000 1.138 74 E CA 0.048 56.305 56.400 -0.239 0.000 0.915 74 E CB 0.023 29.631 29.700 -0.153 0.000 1.028 74 E HN 0.283 nan 8.360 nan 0.000 0.423 75 I N 4.942 125.437 120.570 -0.126 0.000 2.347 75 I HA 0.187 4.363 4.170 0.010 0.000 0.283 75 I C 0.130 176.271 176.117 0.040 0.000 1.058 75 I CA -0.315 60.959 61.300 -0.044 0.000 1.202 75 I CB 0.472 38.455 38.000 -0.029 0.000 1.386 75 I HN 0.336 nan 8.210 nan 0.000 0.475 76 R N 4.772 125.301 120.500 0.049 0.000 2.428 76 R HA 0.512 4.858 4.340 0.010 0.000 0.294 76 R C -0.828 175.588 176.300 0.194 0.000 1.000 76 R CA -0.690 55.477 56.100 0.112 0.000 0.960 76 R CB 1.309 31.640 30.300 0.052 0.000 1.076 76 R HN 0.110 nan 8.270 nan 0.000 0.475 77 F N 1.151 121.078 119.950 -0.038 0.000 2.412 77 F HA 0.068 4.601 4.527 0.010 0.000 0.348 77 F C 1.453 177.273 175.800 0.034 0.000 1.102 77 F CA -0.544 57.453 58.000 -0.005 0.000 1.196 77 F CB 1.083 40.059 39.000 -0.039 0.000 1.144 77 F HN 0.258 nan 8.300 nan 0.000 0.541 78 V N 2.021 122.057 119.914 0.204 0.000 2.331 78 V HA -0.195 3.930 4.120 0.010 0.000 0.242 78 V C 0.641 176.833 176.094 0.162 0.000 1.034 78 V CA 1.375 63.779 62.300 0.174 0.000 1.027 78 V CB -0.565 31.397 31.823 0.231 0.000 0.667 78 V HN 0.784 nan 8.190 nan 0.000 0.457 79 N N 0.863 119.669 118.700 0.176 0.000 3.083 79 N HA 0.395 5.141 4.740 0.010 0.000 0.260 79 N C -1.088 174.465 175.510 0.073 0.000 1.163 79 N CA -0.046 53.065 53.050 0.101 0.000 1.060 79 N CB 0.870 39.386 38.487 0.048 0.000 1.345 79 N HN 0.153 nan 8.380 nan 0.000 0.515 80 V N 0.952 120.905 119.914 0.065 0.000 2.808 80 V HA 0.167 4.293 4.120 0.010 0.000 0.308 80 V C 0.891 176.986 176.094 0.002 0.000 1.099 80 V CA -0.818 61.498 62.300 0.027 0.000 0.920 80 V CB 1.970 33.821 31.823 0.046 0.000 1.014 80 V HN 0.459 nan 8.190 nan 0.000 0.425 81 E N 2.768 122.953 120.200 -0.025 0.000 2.035 81 E HA -0.179 4.177 4.350 0.010 0.000 0.204 81 E C 0.159 176.749 176.600 -0.017 0.000 1.025 81 E CA 1.754 58.140 56.400 -0.022 0.000 0.835 81 E CB 0.133 29.812 29.700 -0.036 0.000 0.764 81 E HN 0.816 nan 8.360 nan 0.000 0.457 82 N N -1.156 117.528 118.700 -0.027 0.000 2.469 82 N HA 0.445 5.191 4.740 0.010 0.000 0.286 82 N C -1.177 174.316 175.510 -0.028 0.000 1.275 82 N CA -0.302 52.734 53.050 -0.023 0.000 0.790 82 N CB 1.277 39.749 38.487 -0.024 0.000 1.446 82 N HN 0.119 nan 8.380 nan 0.000 0.501 83 A N 1.022 123.829 122.820 -0.023 0.000 2.592 83 A HA -0.109 4.217 4.320 0.010 0.000 0.250 83 A C 0.423 177.974 177.584 -0.054 0.000 1.017 83 A CA 0.381 52.401 52.037 -0.030 0.000 0.794 83 A CB -0.512 18.475 19.000 -0.021 0.000 0.917 83 A HN 0.608 nan 8.150 nan 0.000 0.515 84 R N 2.321 122.762 120.500 -0.099 0.000 2.829 84 R HA -0.000 4.345 4.340 0.010 0.000 0.267 84 R C -0.316 175.945 176.300 -0.064 0.000 0.985 84 R CA 0.410 56.417 56.100 -0.155 0.000 1.128 84 R CB 0.370 30.466 30.300 -0.339 0.000 1.010 84 R HN 0.725 nan 8.270 nan 0.000 0.449 85 D N 0.091 120.481 120.400 -0.017 0.000 2.441 85 D HA 0.307 4.953 4.640 0.010 0.000 0.287 85 D C -1.366 174.969 176.300 0.057 0.000 1.198 85 D CA -0.189 53.818 54.000 0.011 0.000 0.894 85 D CB 0.898 41.693 40.800 -0.008 0.000 1.070 85 D HN 0.606 nan 8.370 nan 0.000 0.499 86 A N 2.317 125.184 122.820 0.078 0.000 2.317 86 A HA 0.572 4.898 4.320 0.010 0.000 0.327 86 A C -0.484 177.155 177.584 0.092 0.000 1.178 86 A CA -0.693 51.418 52.037 0.124 0.000 0.817 86 A CB 1.250 20.353 19.000 0.172 0.000 1.189 86 A HN 0.294 nan 8.150 nan 0.000 0.489 87 D N 1.006 121.460 120.400 0.090 0.000 2.163 87 D HA 0.457 5.103 4.640 0.010 0.000 0.248 87 D C -0.267 176.074 176.300 0.068 0.000 1.035 87 D CA -0.130 53.912 54.000 0.071 0.000 0.872 87 D CB 1.838 42.672 40.800 0.057 0.000 1.183 87 D HN 0.181 nan 8.370 nan 0.000 0.445 88 V N 2.073 122.020 119.914 0.054 0.000 2.546 88 V HA 0.081 4.207 4.120 0.010 0.000 0.284 88 V C 1.228 177.308 176.094 -0.023 0.000 1.050 88 V CA -0.299 62.003 62.300 0.003 0.000 0.981 88 V CB 1.830 33.695 31.823 0.070 0.000 0.990 88 V HN 0.398 nan 8.190 nan 0.000 0.474 89 V N 2.519 122.372 119.914 -0.103 0.000 2.795 89 V HA 0.228 4.354 4.120 0.010 0.000 0.243 89 V C 0.130 176.170 176.094 -0.090 0.000 1.069 89 V CA 1.212 63.462 62.300 -0.083 0.000 1.089 89 V CB 0.549 32.301 31.823 -0.118 0.000 0.756 89 V HN 1.072 nan 8.190 nan 0.000 0.471 90 D N -1.813 118.513 120.400 -0.124 0.000 2.738 90 D HA 0.328 4.974 4.640 0.010 0.000 0.229 90 D C -1.469 174.809 176.300 -0.037 0.000 1.200 90 D CA -0.293 53.669 54.000 -0.063 0.000 0.746 90 D CB 1.145 41.901 40.800 -0.073 0.000 1.597 90 D HN 0.056 nan 8.370 nan 0.000 0.471 91 I N 1.685 122.282 120.570 0.044 0.000 2.436 91 I HA 0.512 4.688 4.170 0.010 0.000 0.289 91 I C -0.552 175.615 176.117 0.083 0.000 1.010 91 I CA -0.614 60.745 61.300 0.099 0.000 1.098 91 I CB 2.111 40.228 38.000 0.195 0.000 1.266 91 I HN 0.158 nan 8.210 nan 0.000 0.434 92 S N 4.809 120.533 115.700 0.041 0.000 2.779 92 S HA 0.378 4.854 4.470 0.010 0.000 0.293 92 S C -0.471 174.122 174.600 -0.011 0.000 1.150 92 S CA -0.509 57.712 58.200 0.035 0.000 1.057 92 S CB 1.800 65.004 63.200 0.007 0.000 1.021 92 S HN 0.262 nan 8.310 nan 0.000 0.485 93 V N 3.249 123.176 119.914 0.022 0.000 2.432 93 V HA 0.370 4.496 4.120 0.010 0.000 0.271 93 V C 0.824 176.797 176.094 -0.201 0.000 1.046 93 V CA -0.194 62.025 62.300 -0.135 0.000 0.945 93 V CB 1.510 33.246 31.823 -0.144 0.000 0.992 93 V HN 0.850 nan 8.190 nan 0.000 0.471 94 S N 6.109 121.686 115.700 -0.205 0.000 2.624 94 S HA 0.284 4.760 4.470 0.010 0.000 0.263 94 S C -1.403 173.042 174.600 -0.258 0.000 1.287 94 S CA -1.004 57.120 58.200 -0.126 0.000 0.990 94 S CB 1.168 64.317 63.200 -0.086 0.000 0.950 94 S HN 0.605 nan 8.310 nan 0.000 0.561 95 P HA -0.053 nan 4.420 nan 0.000 0.217 95 P C 0.569 177.844 177.300 -0.041 0.000 1.151 95 P CA 0.903 64.050 63.100 0.077 0.000 0.828 95 P CB -0.152 31.709 31.700 0.270 0.000 0.788 96 D N -0.904 119.471 120.400 -0.042 0.000 2.390 96 D HA 0.002 4.647 4.640 0.010 0.000 0.235 96 D C 1.235 177.483 176.300 -0.086 0.000 1.040 96 D CA 0.797 54.772 54.000 -0.043 0.000 0.923 96 D CB -1.290 39.494 40.800 -0.026 0.000 0.886 96 D HN 0.246 nan 8.370 nan 0.000 0.532 97 G N -0.798 107.904 108.800 -0.164 0.000 2.137 97 G HA2 -0.247 3.719 3.960 0.010 0.000 0.237 97 G HA3 -0.247 3.719 3.960 0.010 0.000 0.237 97 G C 0.168 174.937 174.900 -0.217 0.000 1.002 97 G CA 0.235 45.221 45.100 -0.190 0.000 0.702 97 G HN 0.479 nan 8.290 nan 0.000 0.515 98 T N 0.814 115.231 114.554 -0.228 0.000 2.743 98 T HA 0.520 4.876 4.350 0.010 0.000 0.293 98 T C 0.594 175.077 174.700 -0.362 0.000 0.945 98 T CA -0.159 61.788 62.100 -0.255 0.000 1.030 98 T CB 1.505 70.283 68.868 -0.149 0.000 0.912 98 T HN 0.467 nan 8.240 nan 0.000 0.483 99 V N 5.345 124.892 119.914 -0.611 0.000 2.539 99 V HA 0.433 4.559 4.120 0.010 0.000 0.292 99 V C 0.037 175.840 176.094 -0.486 0.000 1.045 99 V CA -0.842 61.030 62.300 -0.713 0.000 0.945 99 V CB 1.651 32.603 31.823 -1.452 0.000 0.993 99 V HN 0.686 nan 8.190 nan 0.000 0.464 100 Q N 3.158 122.804 119.800 -0.258 0.000 2.381 100 Q HA 0.387 4.733 4.340 0.010 0.000 0.263 100 Q C -1.484 174.524 176.000 0.014 0.000 1.030 100 Q CA -0.435 55.309 55.803 -0.099 0.000 0.772 100 Q CB 2.359 31.055 28.738 -0.071 0.000 1.232 100 Q HN 0.785 nan 8.270 nan 0.000 0.476 101 Y N 2.841 123.114 120.300 -0.044 0.000 2.420 101 Y HA 0.617 5.173 4.550 0.010 0.000 0.334 101 Y C -1.420 174.481 175.900 0.002 0.000 1.094 101 Y CA -1.196 56.921 58.100 0.028 0.000 1.126 101 Y CB 1.114 39.673 38.460 0.165 0.000 1.217 101 Y HN 0.546 nan 8.280 nan 0.000 0.462 102 L N 5.938 126.759 121.223 -0.670 0.000 2.661 102 L HA 0.348 4.693 4.340 0.010 0.000 0.263 102 L C -1.191 175.276 176.870 -0.671 0.000 0.956 102 L CA -0.238 54.245 54.840 -0.596 0.000 0.918 102 L CB 1.437 43.221 42.059 -0.458 0.000 1.280 102 L HN 0.827 nan 8.230 nan 0.000 0.416 103 E N 3.504 123.406 120.200 -0.497 0.000 2.405 103 E HA 0.650 5.006 4.350 0.010 0.000 0.249 103 E C -0.647 176.083 176.600 0.217 0.000 1.028 103 E CA -1.136 55.175 56.400 -0.148 0.000 0.897 103 E CB 1.561 31.242 29.700 -0.033 0.000 1.262 103 E HN 0.358 nan 8.360 nan 0.000 0.442 104 R N 1.156 121.833 120.500 0.294 0.000 2.855 104 R HA 0.163 4.509 4.340 0.010 0.000 0.261 104 R C -1.508 174.916 176.300 0.207 0.000 1.826 104 R CA -0.358 55.959 56.100 0.362 0.000 1.435 104 R CB 0.188 30.697 30.300 0.347 0.000 1.383 104 R HN 0.568 nan 8.270 nan 0.000 0.583 105 F N 0.695 120.678 119.950 0.054 0.000 2.362 105 F HA 0.722 5.255 4.527 0.010 0.000 0.311 105 F C -0.093 175.670 175.800 -0.061 0.000 1.161 105 F CA -1.062 56.915 58.000 -0.038 0.000 1.085 105 F CB 1.065 39.987 39.000 -0.129 0.000 1.311 105 F HN 0.192 nan 8.300 nan 0.000 0.524 106 S N 0.344 115.916 115.700 -0.212 0.000 2.382 106 S HA 0.764 5.240 4.470 0.010 0.000 0.228 106 S C -1.101 173.423 174.600 -0.126 0.000 0.996 106 S CA -0.270 57.757 58.200 -0.289 0.000 1.094 106 S CB 0.251 63.362 63.200 -0.149 0.000 1.209 106 S HN 1.375 nan 8.310 nan 0.000 0.420 107 A N 2.998 125.738 122.820 -0.134 0.000 2.384 107 A HA 0.932 5.258 4.320 0.010 0.000 0.312 107 A C -0.041 177.415 177.584 -0.213 0.000 1.113 107 A CA -1.288 50.668 52.037 -0.134 0.000 0.779 107 A CB 1.267 20.175 19.000 -0.154 0.000 1.307 107 A HN 1.024 nan 8.150 nan 0.000 0.436 108 R N 0.619 121.000 120.500 -0.199 0.000 2.297 108 R HA 0.627 4.973 4.340 0.010 0.000 0.308 108 R C -1.477 174.654 176.300 -0.281 0.000 1.029 108 R CA -0.389 55.539 56.100 -0.285 0.000 0.929 108 R CB 0.890 31.067 30.300 -0.205 0.000 1.046 108 R HN 0.274 nan 8.270 nan 0.000 0.461 109 V N 4.966 124.593 119.914 -0.479 0.000 2.435 109 V HA 0.274 4.400 4.120 0.010 0.000 0.290 109 V C 0.023 175.986 176.094 -0.218 0.000 1.030 109 V CA -0.941 61.117 62.300 -0.403 0.000 0.881 109 V CB 1.518 32.877 31.823 -0.774 0.000 0.983 109 V HN 0.716 nan 8.190 nan 0.000 0.445 110 L N 4.251 125.433 121.223 -0.069 0.000 2.314 110 L HA 0.486 4.832 4.340 0.010 0.000 0.275 110 L C 0.296 177.194 176.870 0.046 0.000 1.068 110 L CA 0.379 55.221 54.840 0.004 0.000 0.894 110 L CB 0.896 42.961 42.059 0.011 0.000 1.275 110 L HN 0.772 nan 8.230 nan 0.000 0.432 111 S N 5.751 121.515 115.700 0.106 0.000 2.472 111 S HA 0.692 5.168 4.470 0.010 0.000 0.303 111 S C -2.561 172.076 174.600 0.061 0.000 1.099 111 S CA -1.500 56.757 58.200 0.096 0.000 1.077 111 S CB 1.517 64.786 63.200 0.115 0.000 1.031 111 S HN 0.336 nan 8.310 nan 0.000 0.487 112 P HA 0.417 nan 4.420 nan 0.000 0.277 112 P C -1.273 175.998 177.300 -0.048 0.000 1.240 112 P CA -0.559 62.560 63.100 0.033 0.000 0.798 112 P CB 0.696 32.425 31.700 0.049 0.000 0.979 113 L N 0.896 122.056 121.223 -0.105 0.000 2.341 113 L HA 0.500 4.845 4.340 0.010 0.000 0.267 113 L C 0.163 176.835 176.870 -0.330 0.000 1.009 113 L CA -0.638 54.013 54.840 -0.315 0.000 0.819 113 L CB 1.506 43.219 42.059 -0.577 0.000 1.323 113 L HN 0.235 nan 8.230 nan 0.000 0.425 114 D N 0.249 120.461 120.400 -0.313 0.000 2.473 114 D HA 0.304 4.949 4.640 0.010 0.000 0.226 114 D C -0.104 176.155 176.300 -0.068 0.000 1.089 114 D CA -0.177 53.725 54.000 -0.164 0.000 0.883 114 D CB 0.402 41.108 40.800 -0.156 0.000 1.029 114 D HN 0.296 nan 8.370 nan 0.000 0.517 115 F N 1.831 121.987 119.950 0.343 0.000 2.725 115 F HA 0.227 4.760 4.527 0.010 0.000 0.303 115 F C 2.226 178.257 175.800 0.385 0.000 1.167 115 F CA -0.272 57.942 58.000 0.356 0.000 1.403 115 F CB 0.083 39.235 39.000 0.253 0.000 1.077 115 F HN 0.288 nan 8.300 nan 0.000 0.537 116 R N 0.671 121.432 120.500 0.435 0.000 2.091 116 R HA -0.085 4.260 4.340 0.010 0.000 0.238 116 R C 1.368 177.743 176.300 0.124 0.000 1.136 116 R CA 1.327 57.561 56.100 0.224 0.000 0.959 116 R CB -0.011 30.244 30.300 -0.076 0.000 0.856 116 R HN 0.232 nan 8.270 nan 0.000 0.437 117 R N -0.598 119.961 120.500 0.099 0.000 2.609 117 R HA 0.020 4.366 4.340 0.010 0.000 0.326 117 R C 0.467 176.973 176.300 0.343 0.000 1.090 117 R CA -0.221 55.931 56.100 0.087 0.000 1.072 117 R CB 0.054 30.111 30.300 -0.406 0.000 1.330 117 R HN 0.196 nan 8.270 nan 0.000 0.572 118 Y N 3.392 123.900 120.300 0.346 0.000 1.971 118 Y HA -0.353 4.203 4.550 0.010 0.000 0.181 118 Y C -1.104 174.899 175.900 0.172 0.000 1.167 118 Y CA 2.688 60.995 58.100 0.344 0.000 0.869 118 Y CB -1.612 37.071 38.460 0.372 0.000 0.693 118 Y HN 0.071 nan 8.280 nan 0.000 0.587 119 P HA -0.078 nan 4.420 nan 0.000 0.223 119 P C 0.111 176.809 177.300 -1.004 0.000 1.151 119 P CA 1.747 64.263 63.100 -0.973 0.000 0.787 119 P CB -0.214 31.027 31.700 -0.765 0.000 0.788 120 F N 0.516 120.383 119.950 -0.140 0.000 2.739 120 F HA 0.243 4.775 4.527 0.009 0.000 0.345 120 F C 0.303 175.979 175.800 -0.207 0.000 1.373 120 F CA -1.149 56.731 58.000 -0.200 0.000 1.160 120 F CB -0.033 38.926 39.000 -0.068 0.000 1.137 120 F HN -0.144 nan 8.300 nan 0.000 0.524 121 D N -0.846 119.509 120.400 -0.075 0.000 2.342 121 D HA 0.469 5.115 4.640 0.010 0.000 0.243 121 D C -0.501 175.803 176.300 0.007 0.000 1.019 121 D CA -0.612 53.365 54.000 -0.039 0.000 0.864 121 D CB 2.053 42.876 40.800 0.040 0.000 1.315 121 D HN -0.085 nan 8.370 nan 0.000 0.468 122 S N 0.583 116.285 115.700 0.004 0.000 2.578 122 S HA 0.512 4.988 4.470 0.010 0.000 0.301 122 S C -0.615 174.000 174.600 0.025 0.000 1.091 122 S CA -0.697 57.535 58.200 0.054 0.000 1.032 122 S CB 1.476 64.682 63.200 0.010 0.000 1.064 122 S HN 0.377 nan 8.310 nan 0.000 0.508 123 Q N 0.774 120.583 119.800 0.016 0.000 2.496 123 Q HA 0.539 4.884 4.340 0.010 0.000 0.286 123 Q C -0.734 175.160 176.000 -0.177 0.000 1.103 123 Q CA -0.560 55.178 55.803 -0.110 0.000 0.813 123 Q CB 1.900 30.509 28.738 -0.214 0.000 1.444 123 Q HN 0.665 nan 8.270 nan 0.000 0.443 124 T N 0.495 114.907 114.554 -0.238 0.000 3.135 124 T HA 0.474 4.830 4.350 0.010 0.000 0.357 124 T C -0.605 173.804 174.700 -0.486 0.000 1.112 124 T CA -0.377 61.542 62.100 -0.303 0.000 1.290 124 T CB -0.503 68.241 68.868 -0.207 0.000 1.018 124 T HN 0.367 nan 8.240 nan 0.000 0.527 125 L N 4.534 125.455 121.223 -0.503 0.000 2.452 125 L HA 0.486 4.832 4.340 0.010 0.000 0.267 125 L C 0.651 177.227 176.870 -0.490 0.000 1.188 125 L CA -0.596 53.950 54.840 -0.490 0.000 0.821 125 L CB 0.431 42.049 42.059 -0.735 0.000 1.102 125 L HN 0.547 nan 8.230 nan 0.000 0.470 126 H N 3.097 122.125 119.070 -0.070 0.000 2.637 126 H HA 0.600 5.162 4.556 0.010 0.000 0.363 126 H C -0.683 174.537 175.328 -0.179 0.000 1.131 126 H CA -0.527 55.422 56.048 -0.165 0.000 1.183 126 H CB 2.553 32.054 29.762 -0.436 0.000 1.637 126 H HN 0.383 nan 8.280 nan 0.000 0.531 127 I N 1.950 122.526 120.570 0.010 0.000 2.647 127 I HA 0.096 4.271 4.170 0.010 0.000 0.295 127 I C -0.396 175.743 176.117 0.037 0.000 1.078 127 I CA -0.579 60.727 61.300 0.009 0.000 1.048 127 I CB 2.056 40.173 38.000 0.195 0.000 1.239 127 I HN 0.459 nan 8.210 nan 0.000 0.421 128 Y N 3.817 124.069 120.300 -0.080 0.000 2.624 128 Y HA 0.392 4.948 4.550 0.010 0.000 0.260 128 Y C 0.118 175.915 175.900 -0.171 0.000 1.090 128 Y CA -0.305 57.755 58.100 -0.067 0.000 1.347 128 Y CB 0.112 38.568 38.460 -0.006 0.000 1.349 128 Y HN 0.287 nan 8.280 nan 0.000 0.502 129 L N 0.961 122.077 121.223 -0.178 0.000 2.895 129 L HA -0.195 4.151 4.340 0.010 0.000 0.661 129 L C -0.435 176.425 176.870 -0.017 0.000 1.020 129 L CA 0.158 54.895 54.840 -0.170 0.000 1.342 129 L CB -1.849 40.107 42.059 -0.172 0.000 1.851 129 L HN 0.214 nan 8.230 nan 0.000 0.881 130 I N -0.627 119.946 120.570 0.004 0.000 3.210 130 I HA 0.908 5.083 4.170 0.010 0.000 0.316 130 I C 0.342 176.463 176.117 0.007 0.000 1.067 130 I CA -1.165 60.147 61.300 0.020 0.000 1.047 130 I CB 1.920 39.929 38.000 0.015 0.000 1.352 130 I HN 0.204 nan 8.210 nan 0.000 0.565 131 V N 1.905 121.827 119.914 0.013 0.000 2.719 131 V HA 0.347 4.473 4.120 0.010 0.000 0.289 131 V C -0.807 175.291 176.094 0.007 0.000 1.167 131 V CA -0.425 61.872 62.300 -0.006 0.000 0.929 131 V CB 1.578 33.388 31.823 -0.022 0.000 1.050 131 V HN 0.882 nan 8.190 nan 0.000 0.448 132 R N 4.087 124.588 120.500 0.001 0.000 2.410 132 R HA 0.712 5.058 4.340 0.010 0.000 0.288 132 R C 0.074 176.382 176.300 0.014 0.000 1.051 132 R CA -0.027 56.078 56.100 0.009 0.000 1.021 132 R CB 1.425 31.726 30.300 0.000 0.000 1.032 132 R HN 0.816 nan 8.270 nan 0.000 0.481 133 S N 1.378 117.087 115.700 0.014 0.000 2.730 133 S HA 0.344 4.820 4.470 0.010 0.000 0.284 133 S C 0.529 175.135 174.600 0.009 0.000 1.153 133 S CA -1.014 57.194 58.200 0.013 0.000 0.995 133 S CB 1.874 65.075 63.200 0.002 0.000 1.058 133 S HN 0.501 nan 8.310 nan 0.000 0.552 134 V N 0.144 120.057 119.914 -0.001 0.000 3.671 134 V HA 0.149 4.274 4.120 0.010 0.000 0.202 134 V C 1.131 177.210 176.094 -0.025 0.000 1.188 134 V CA 0.533 62.828 62.300 -0.008 0.000 1.325 134 V CB -0.583 31.238 31.823 -0.004 0.000 1.470 134 V HN 0.966 nan 8.190 nan 0.000 0.520 135 D N -0.531 119.842 120.400 -0.045 0.000 2.602 135 D HA 0.050 4.696 4.640 0.010 0.000 0.284 135 D C 0.493 176.757 176.300 -0.060 0.000 1.065 135 D CA 0.619 54.589 54.000 -0.051 0.000 0.923 135 D CB 0.498 41.262 40.800 -0.060 0.000 1.373 135 D HN 0.419 nan 8.370 nan 0.000 0.492 136 T N 2.343 116.847 114.554 -0.084 0.000 2.767 136 T HA 0.323 4.679 4.350 0.010 0.000 0.288 136 T C 0.245 174.906 174.700 -0.064 0.000 0.963 136 T CA -0.669 61.379 62.100 -0.087 0.000 1.019 136 T CB 1.937 70.724 68.868 -0.135 0.000 0.923 136 T HN -0.061 nan 8.240 nan 0.000 0.468 137 R N 2.787 123.260 120.500 -0.045 0.000 2.694 137 R HA 0.251 4.597 4.340 0.010 0.000 0.268 137 R C -0.215 176.072 176.300 -0.021 0.000 1.061 137 R CA -0.279 55.805 56.100 -0.027 0.000 1.133 137 R CB -0.054 30.233 30.300 -0.023 0.000 1.020 137 R HN 0.611 nan 8.270 nan 0.000 0.475 138 N N 1.134 119.830 118.700 -0.007 0.000 2.443 138 N HA 0.385 5.131 4.740 0.010 0.000 0.269 138 N C -0.692 174.819 175.510 0.001 0.000 0.985 138 N CA -0.275 52.777 53.050 0.003 0.000 0.921 138 N CB 1.560 40.055 38.487 0.013 0.000 1.195 138 N HN 0.343 nan 8.380 nan 0.000 0.492 139 I N 2.504 123.075 120.570 0.002 0.000 2.377 139 I HA 0.354 4.530 4.170 0.010 0.000 0.293 139 I C 0.137 176.262 176.117 0.013 0.000 0.987 139 I CA -1.116 60.183 61.300 -0.002 0.000 1.185 139 I CB 1.285 39.279 38.000 -0.010 0.000 1.341 139 I HN 0.213 nan 8.210 nan 0.000 0.455 140 V N 5.198 125.118 119.914 0.012 0.000 2.997 140 V HA 0.685 4.810 4.120 0.010 0.000 0.311 140 V C -0.291 175.817 176.094 0.023 0.000 1.066 140 V CA -0.623 61.695 62.300 0.029 0.000 1.039 140 V CB 1.926 33.769 31.823 0.032 0.000 1.081 140 V HN 0.687 nan 8.190 nan 0.000 0.467 141 L N 0.422 121.669 121.223 0.041 0.000 2.775 141 L HA 0.772 5.118 4.340 0.010 0.000 0.263 141 L C -0.514 176.383 176.870 0.044 0.000 1.017 141 L CA -0.642 54.211 54.840 0.022 0.000 0.891 141 L CB 2.058 44.125 42.059 0.013 0.000 1.482 141 L HN 1.026 nan 8.230 nan 0.000 0.410 142 A N 1.379 124.207 122.820 0.013 0.000 2.309 142 A HA 0.675 5.001 4.320 0.010 0.000 0.298 142 A C -0.955 176.655 177.584 0.043 0.000 1.165 142 A CA -0.360 51.697 52.037 0.034 0.000 0.821 142 A CB 1.155 20.119 19.000 -0.060 0.000 1.102 142 A HN 0.320 nan 8.150 nan 0.000 0.500 143 V N 3.453 123.413 119.914 0.078 0.000 2.311 143 V HA 0.149 4.275 4.120 0.010 0.000 0.275 143 V C -0.145 175.989 176.094 0.066 0.000 1.022 143 V CA -0.354 61.985 62.300 0.064 0.000 0.830 143 V CB 1.015 32.881 31.823 0.071 0.000 1.012 143 V HN 0.927 nan 8.190 nan 0.000 0.452 144 D N 4.006 124.432 120.400 0.042 0.000 2.371 144 D HA 0.019 4.665 4.640 0.010 0.000 0.234 144 D C 1.471 177.803 176.300 0.054 0.000 1.049 144 D CA 0.597 54.620 54.000 0.037 0.000 0.907 144 D CB 0.501 41.308 40.800 0.012 0.000 0.891 144 D HN 0.491 nan 8.370 nan 0.000 0.531 145 L N -0.326 120.933 121.223 0.061 0.000 2.463 145 L HA 0.094 4.440 4.340 0.010 0.000 0.219 145 L C 1.444 178.368 176.870 0.090 0.000 1.088 145 L CA 0.513 55.392 54.840 0.065 0.000 0.849 145 L CB 0.299 42.384 42.059 0.044 0.000 1.012 145 L HN -0.218 nan 8.230 nan 0.000 0.468 146 E N -0.274 119.988 120.200 0.103 0.000 2.465 146 E HA -0.025 4.331 4.350 0.010 0.000 0.195 146 E C 1.585 178.306 176.600 0.202 0.000 1.028 146 E CA -0.038 56.447 56.400 0.142 0.000 0.899 146 E CB 0.399 30.166 29.700 0.112 0.000 1.032 146 E HN 0.095 nan 8.360 nan 0.000 0.468 147 K N 0.631 121.131 120.400 0.167 0.000 2.367 147 K HA 0.007 4.333 4.320 0.010 0.000 0.195 147 K C 1.170 177.823 176.600 0.088 0.000 1.060 147 K CA 0.641 57.010 56.287 0.136 0.000 1.022 147 K CB 0.567 33.127 32.500 0.100 0.000 0.894 147 K HN 0.148 nan 8.250 nan 0.000 0.540 148 V N 0.712 120.717 119.914 0.152 0.000 3.429 148 V HA 0.072 4.198 4.120 0.010 0.000 0.272 148 V C 0.759 176.999 176.094 0.245 0.000 1.252 148 V CA 0.527 62.931 62.300 0.174 0.000 1.219 148 V CB -1.988 29.948 31.823 0.188 0.000 0.976 148 V HN 0.205 nan 8.190 nan 0.000 0.544 149 G N 1.492 110.423 108.800 0.219 0.000 2.367 149 G HA2 0.390 4.356 3.960 0.010 0.000 0.282 149 G HA3 0.390 4.356 3.960 0.010 0.000 0.282 149 G C 0.035 174.931 174.900 -0.006 0.000 1.140 149 G CA -0.066 45.046 45.100 0.020 0.000 1.088 149 G HN 0.864 nan 8.290 nan 0.000 0.431 150 K N 2.845 122.939 120.400 -0.511 0.000 2.057 150 K HA -0.053 4.273 4.320 0.010 0.000 0.383 150 K C -0.989 175.444 176.600 -0.280 0.000 1.757 150 K CA -0.607 55.514 56.287 -0.277 0.000 1.115 150 K CB -0.507 31.996 32.500 0.006 0.000 1.387 150 K HN 0.549 nan 8.250 nan 0.000 0.454 151 N N 1.555 120.064 118.700 -0.318 0.000 2.340 151 N HA -0.012 4.733 4.740 0.010 0.000 0.236 151 N C 0.148 175.646 175.510 -0.019 0.000 1.296 151 N CA 0.090 53.101 53.050 -0.066 0.000 0.896 151 N CB 0.532 39.035 38.487 0.027 0.000 1.127 151 N HN 0.379 nan 8.380 nan 0.000 0.442 152 D N 0.652 121.067 120.400 0.025 0.000 2.355 152 D HA -0.017 4.628 4.640 0.010 0.000 0.253 152 D C -0.381 175.907 176.300 -0.019 0.000 1.187 152 D CA 0.794 54.798 54.000 0.008 0.000 0.900 152 D CB -0.021 40.791 40.800 0.021 0.000 0.915 152 D HN 0.419 nan 8.370 nan 0.000 0.516 153 D N -0.708 119.676 120.400 -0.026 0.000 2.520 153 D HA 0.018 4.664 4.640 0.010 0.000 0.223 153 D C 0.343 176.617 176.300 -0.044 0.000 1.186 153 D CA -0.041 53.928 54.000 -0.052 0.000 0.821 153 D CB 1.117 41.894 40.800 -0.038 0.000 1.072 153 D HN 0.007 nan 8.370 nan 0.000 0.518 154 V N 0.670 120.570 119.914 -0.022 0.000 2.540 154 V HA 0.101 4.226 4.120 0.010 0.000 0.297 154 V C 1.314 177.467 176.094 0.098 0.000 1.024 154 V CA -0.186 62.126 62.300 0.020 0.000 1.105 154 V CB 0.129 31.938 31.823 -0.023 0.000 0.938 154 V HN -0.033 nan 8.190 nan 0.000 0.482 155 F N 3.584 123.537 119.950 0.005 0.000 2.123 155 F HA 0.331 4.864 4.527 0.010 0.000 0.276 155 F C 1.099 176.926 175.800 0.044 0.000 1.198 155 F CA 0.051 58.068 58.000 0.029 0.000 1.102 155 F CB 0.249 39.278 39.000 0.049 0.000 1.023 155 F HN 0.518 nan 8.300 nan 0.000 0.506 156 L N 2.303 123.707 121.223 0.301 0.000 3.523 156 L HA -0.160 4.186 4.340 0.010 0.000 0.668 156 L C -0.222 176.749 176.870 0.169 0.000 1.211 156 L CA 0.615 55.517 54.840 0.103 0.000 1.096 156 L CB -2.191 39.893 42.059 0.042 0.000 1.617 156 L HN 0.542 nan 8.230 nan 0.000 0.873 157 T N 0.055 114.533 114.554 -0.126 0.000 2.819 157 T HA 0.387 4.743 4.350 0.010 0.000 0.282 157 T C 1.500 176.318 174.700 0.197 0.000 1.013 157 T CA 0.365 62.438 62.100 -0.045 0.000 1.159 157 T CB 0.558 69.291 68.868 -0.225 0.000 1.007 157 T HN 2.201 nan 8.240 nan 0.000 0.514 158 G N 1.950 110.831 108.800 0.135 0.000 2.221 158 G HA2 -0.200 3.766 3.960 0.010 0.000 0.265 158 G HA3 -0.200 3.766 3.960 0.010 0.000 0.265 158 G C -0.389 174.371 174.900 -0.235 0.000 1.041 158 G CA -0.082 44.998 45.100 -0.034 0.000 0.807 158 G HN 0.871 nan 8.290 nan 0.000 0.502 159 W N -0.380 120.915 121.300 -0.008 0.000 3.259 159 W HA 0.494 5.160 4.660 0.010 0.000 0.331 159 W C -0.726 175.781 176.519 -0.020 0.000 1.144 159 W CA -1.064 56.262 57.345 -0.033 0.000 1.227 159 W CB 1.251 30.676 29.460 -0.058 0.000 1.371 159 W HN -0.017 nan 8.180 nan 0.000 0.491 160 D N 3.255 123.766 120.400 0.184 0.000 2.277 160 D HA 0.315 4.961 4.640 0.010 0.000 0.249 160 D C -0.034 176.335 176.300 0.115 0.000 1.134 160 D CA -0.009 54.058 54.000 0.111 0.000 0.863 160 D CB 1.350 42.185 40.800 0.058 0.000 1.143 160 D HN 0.218 nan 8.370 nan 0.000 0.458 161 I N 2.357 122.970 120.570 0.070 0.000 2.352 161 I HA 0.032 4.208 4.170 0.010 0.000 0.290 161 I C 1.378 177.506 176.117 0.020 0.000 1.036 161 I CA -0.189 61.125 61.300 0.022 0.000 1.336 161 I CB 1.263 39.258 38.000 -0.008 0.000 1.407 161 I HN 0.265 nan 8.210 nan 0.000 0.497 162 E N 3.229 123.437 120.200 0.012 0.000 2.099 162 E HA 0.047 4.403 4.350 0.010 0.000 0.191 162 E C -0.143 176.474 176.600 0.028 0.000 0.962 162 E CA 0.578 56.990 56.400 0.020 0.000 0.826 162 E CB 0.464 30.174 29.700 0.018 0.000 0.788 162 E HN 0.719 nan 8.360 nan 0.000 0.461 163 S N -1.149 114.572 115.700 0.034 0.000 2.560 163 S HA 0.318 4.794 4.470 0.010 0.000 0.283 163 S C -1.334 173.363 174.600 0.162 0.000 1.141 163 S CA -0.878 57.369 58.200 0.079 0.000 0.902 163 S CB 0.034 63.270 63.200 0.059 0.000 1.104 163 S HN 0.159 nan 8.310 nan 0.000 0.454 164 F N 3.809 123.757 119.950 -0.003 0.000 2.325 164 F HA 0.554 5.087 4.527 0.010 0.000 0.369 164 F C 0.486 176.318 175.800 0.054 0.000 1.095 164 F CA -0.297 57.718 58.000 0.024 0.000 1.082 164 F CB 0.948 39.965 39.000 0.029 0.000 1.289 164 F HN 1.005 nan 8.300 nan 0.000 0.462 165 T N 2.238 116.857 114.554 0.108 0.000 2.718 165 T HA 0.932 5.288 4.350 0.010 0.000 0.267 165 T C -0.683 173.921 174.700 -0.161 0.000 0.957 165 T CA -0.941 61.118 62.100 -0.068 0.000 1.025 165 T CB 1.909 70.768 68.868 -0.016 0.000 1.355 165 T HN 0.689 nan 8.240 nan 0.000 0.572 166 A N -0.007 122.690 122.820 -0.204 0.000 2.594 166 A HA 0.602 4.928 4.320 0.010 0.000 0.296 166 A C -0.951 176.493 177.584 -0.234 0.000 1.061 166 A CA -0.848 50.988 52.037 -0.335 0.000 0.689 166 A CB 1.328 19.824 19.000 -0.840 0.000 1.280 166 A HN 0.928 nan 8.150 nan 0.000 0.406 167 V N 3.998 123.798 119.914 -0.189 0.000 2.364 167 V HA 0.132 4.257 4.120 0.010 0.000 0.252 167 V C 1.924 177.934 176.094 -0.139 0.000 1.075 167 V CA 0.445 62.674 62.300 -0.119 0.000 1.033 167 V CB -0.262 31.521 31.823 -0.066 0.000 1.116 167 V HN 1.244 nan 8.190 nan 0.000 0.488 168 V N 2.538 122.380 119.914 -0.121 0.000 2.277 168 V HA -0.230 3.896 4.120 0.010 0.000 0.253 168 V C 1.195 177.237 176.094 -0.086 0.000 1.067 168 V CA 1.355 63.595 62.300 -0.101 0.000 1.047 168 V CB -0.762 31.018 31.823 -0.071 0.000 0.649 168 V HN 0.740 nan 8.190 nan 0.000 0.447 169 K N 3.009 123.362 120.400 -0.079 0.000 2.338 169 K HA 0.326 4.652 4.320 0.010 0.000 0.290 169 K C -2.149 174.394 176.600 -0.096 0.000 1.069 169 K CA -1.324 54.916 56.287 -0.078 0.000 0.941 169 K CB 0.539 32.995 32.500 -0.074 0.000 1.023 169 K HN 0.468 nan 8.250 nan 0.000 0.477 170 P HA 0.102 nan 4.420 nan 0.000 0.275 170 P C -1.040 176.160 177.300 -0.167 0.000 1.266 170 P CA -0.579 62.455 63.100 -0.111 0.000 0.793 170 P CB 0.698 32.350 31.700 -0.080 0.000 1.074 171 A N 1.438 124.117 122.820 -0.234 0.000 2.267 171 A HA 0.392 4.718 4.320 0.010 0.000 0.315 171 A C -0.397 176.864 177.584 -0.540 0.000 1.297 171 A CA -0.613 51.169 52.037 -0.425 0.000 0.865 171 A CB -0.392 18.275 19.000 -0.555 0.000 1.165 171 A HN 0.400 nan 8.150 nan 0.000 0.513 172 N N 2.349 120.803 118.700 -0.409 0.000 2.415 172 N HA 0.439 5.185 4.740 0.010 0.000 0.246 172 N C -0.853 174.452 175.510 -0.341 0.000 1.078 172 N CA 0.260 53.141 53.050 -0.281 0.000 0.942 172 N CB 0.180 38.581 38.487 -0.143 0.000 1.140 172 N HN 0.518 nan 8.380 nan 0.000 0.501 173 F N 0.501 120.418 119.950 -0.055 0.000 2.380 173 F HA 0.579 5.112 4.527 0.010 0.000 0.319 173 F C 1.009 176.785 175.800 -0.040 0.000 1.113 173 F CA -1.075 56.895 58.000 -0.051 0.000 1.056 173 F CB 0.837 39.803 39.000 -0.056 0.000 1.289 173 F HN 0.296 nan 8.300 nan 0.000 0.515 174 A N 2.271 125.211 122.820 0.200 0.000 2.267 174 A HA 0.647 4.973 4.320 0.010 0.000 0.315 174 A C -1.595 176.040 177.584 0.085 0.000 1.297 174 A CA -0.442 51.657 52.037 0.103 0.000 0.865 174 A CB 0.500 19.533 19.000 0.055 0.000 1.165 174 A HN 0.572 nan 8.150 nan 0.000 0.513 175 L N 2.343 123.598 121.223 0.053 0.000 2.401 175 L HA 0.458 4.804 4.340 0.010 0.000 0.263 175 L C -0.012 176.855 176.870 -0.006 0.000 1.004 175 L CA 0.191 55.031 54.840 0.001 0.000 0.881 175 L CB -0.185 41.847 42.059 -0.045 0.000 1.219 175 L HN 0.904 nan 8.230 nan 0.000 0.441 176 E N 2.860 123.056 120.200 -0.007 0.000 2.266 176 E HA -0.251 4.105 4.350 0.010 0.000 0.209 176 E C -0.477 176.121 176.600 -0.003 0.000 1.286 176 E CA 0.754 57.149 56.400 -0.008 0.000 0.677 176 E CB -1.119 28.572 29.700 -0.014 0.000 1.173 176 E HN 0.890 nan 8.360 nan 0.000 0.384 177 D N -0.332 120.068 120.400 0.001 0.000 2.708 177 D HA -0.217 4.429 4.640 0.010 0.000 0.236 177 D C -0.309 175.991 176.300 0.001 0.000 1.146 177 D CA 1.616 55.616 54.000 0.000 0.000 0.662 177 D CB -0.270 40.529 40.800 -0.003 0.000 1.059 177 D HN 0.402 nan 8.370 nan 0.000 0.428 178 R N -0.153 120.351 120.500 0.006 0.000 2.725 178 R HA 0.243 4.589 4.340 0.010 0.000 0.276 178 R C -1.252 175.060 176.300 0.021 0.000 1.189 178 R CA -0.928 55.176 56.100 0.008 0.000 1.083 178 R CB 0.801 31.103 30.300 0.004 0.000 1.262 178 R HN 0.098 nan 8.270 nan 0.000 0.415 179 L N 0.920 122.156 121.223 0.022 0.000 2.380 179 L HA 0.458 4.804 4.340 0.010 0.000 0.273 179 L C -0.231 176.668 176.870 0.048 0.000 1.138 179 L CA 0.445 55.309 54.840 0.040 0.000 0.832 179 L CB 0.540 42.611 42.059 0.020 0.000 1.124 179 L HN 0.543 nan 8.230 nan 0.000 0.454 180 E N 1.802 122.057 120.200 0.092 0.000 2.243 180 E HA 0.617 4.973 4.350 0.010 0.000 0.260 180 E C -0.968 175.700 176.600 0.114 0.000 0.985 180 E CA -0.970 55.488 56.400 0.096 0.000 0.858 180 E CB 1.745 31.505 29.700 0.099 0.000 1.210 180 E HN 0.708 nan 8.360 nan 0.000 0.411 181 S N 0.806 116.555 115.700 0.082 0.000 2.647 181 S HA 0.258 4.734 4.470 0.010 0.000 0.300 181 S C -1.253 173.379 174.600 0.054 0.000 1.129 181 S CA -0.759 57.465 58.200 0.040 0.000 1.029 181 S CB 0.646 63.846 63.200 0.000 0.000 1.007 181 S HN 0.395 nan 8.310 nan 0.000 0.484 182 K N 5.590 126.022 120.400 0.053 0.000 2.292 182 K HA 0.574 4.900 4.320 0.010 0.000 0.257 182 K C -1.366 175.216 176.600 -0.030 0.000 0.940 182 K CA -0.654 55.663 56.287 0.050 0.000 0.811 182 K CB 0.965 33.580 32.500 0.192 0.000 1.120 182 K HN 0.640 nan 8.250 nan 0.000 0.428 183 L N 2.122 123.346 121.223 0.003 0.000 2.322 183 L HA 0.334 4.680 4.340 0.010 0.000 0.269 183 L C -0.625 176.303 176.870 0.097 0.000 1.012 183 L CA -0.901 53.944 54.840 0.009 0.000 0.815 183 L CB 1.835 43.922 42.059 0.047 0.000 1.295 183 L HN 0.699 nan 8.230 nan 0.000 0.438 184 D N 0.846 121.282 120.400 0.059 0.000 2.461 184 D HA 0.233 4.879 4.640 0.010 0.000 0.240 184 D C -1.269 175.132 176.300 0.168 0.000 1.094 184 D CA -0.193 53.971 54.000 0.273 0.000 0.868 184 D CB 0.436 41.358 40.800 0.203 0.000 1.062 184 D HN 0.100 nan 8.370 nan 0.000 0.530 185 Y N 2.054 122.528 120.300 0.291 0.000 2.350 185 Y HA 0.296 4.852 4.550 0.010 0.000 0.340 185 Y C 0.611 176.726 175.900 0.359 0.000 1.006 185 Y CA -0.270 57.996 58.100 0.277 0.000 1.166 185 Y CB 1.205 39.856 38.460 0.319 0.000 1.168 185 Y HN 0.192 nan 8.280 nan 0.000 0.502 186 Q N 3.721 123.775 119.800 0.424 0.000 2.347 186 Q HA 0.360 4.706 4.340 0.010 0.000 0.262 186 Q C -1.403 174.773 176.000 0.294 0.000 0.980 186 Q CA -1.034 54.906 55.803 0.229 0.000 0.867 186 Q CB 1.942 30.746 28.738 0.109 0.000 1.242 186 Q HN 0.451 nan 8.270 nan 0.000 0.453 187 L N 3.838 125.050 121.223 -0.018 0.000 2.277 187 L HA 0.341 4.687 4.340 0.010 0.000 0.284 187 L C -0.841 175.889 176.870 -0.233 0.000 1.028 187 L CA -0.128 54.601 54.840 -0.185 0.000 0.835 187 L CB 0.730 42.500 42.059 -0.481 0.000 1.215 187 L HN 0.445 nan 8.230 nan 0.000 0.425 188 R N 6.676 127.103 120.500 -0.123 0.000 2.229 188 R HA 0.577 4.923 4.340 0.010 0.000 0.328 188 R C -0.737 175.502 176.300 -0.102 0.000 1.009 188 R CA -0.383 55.648 56.100 -0.115 0.000 0.864 188 R CB 0.909 31.180 30.300 -0.048 0.000 1.085 188 R HN 0.790 nan 8.270 nan 0.000 0.453 189 I N -1.056 119.447 120.570 -0.111 0.000 2.730 189 I HA 0.509 4.685 4.170 0.010 0.000 0.298 189 I C -0.124 176.082 176.117 0.149 0.000 1.089 189 I CA -0.901 60.394 61.300 -0.008 0.000 1.041 189 I CB 2.413 40.334 38.000 -0.132 0.000 1.235 189 I HN 0.390 nan 8.210 nan 0.000 0.423 190 S N 4.435 120.268 115.700 0.222 0.000 2.578 190 S HA 0.599 5.075 4.470 0.010 0.000 0.301 190 S C -0.339 174.379 174.600 0.196 0.000 1.091 190 S CA -0.841 57.484 58.200 0.207 0.000 1.032 190 S CB 2.025 65.288 63.200 0.105 0.000 1.064 190 S HN 0.908 nan 8.310 nan 0.000 0.508 191 R N 0.967 121.395 120.500 -0.122 0.000 2.582 191 R HA 0.222 4.568 4.340 0.010 0.000 0.271 191 R C -0.213 175.864 176.300 -0.371 0.000 1.078 191 R CA -0.217 55.465 56.100 -0.697 0.000 1.127 191 R CB 0.379 30.043 30.300 -1.059 0.000 1.038 191 R HN 0.799 nan 8.270 nan 0.000 0.500 192 Q N 3.700 123.193 119.800 -0.512 0.000 3.006 192 Q HA 0.067 4.413 4.340 0.010 0.000 0.260 192 Q C -1.166 174.547 176.000 -0.479 0.000 1.356 192 Q CA -0.390 55.186 55.803 -0.378 0.000 1.070 192 Q CB 0.139 28.707 28.738 -0.283 0.000 1.507 192 Q HN 0.440 nan 8.270 nan 0.000 0.568 193 Y N -0.729 119.260 120.300 -0.517 0.000 2.620 193 Y HA 0.196 4.752 4.550 0.010 0.000 0.330 193 Y C 0.176 176.006 175.900 -0.116 0.000 1.186 193 Y CA -0.227 57.496 58.100 -0.627 0.000 1.467 193 Y CB 0.217 38.270 38.460 -0.678 0.000 1.262 193 Y HN 0.483 nan 8.280 nan 0.000 0.550 194 F N 0.887 120.651 119.950 -0.310 0.000 1.765 194 F HA -0.146 4.387 4.527 0.010 0.000 0.251 194 F C 1.749 177.549 175.800 0.000 0.000 1.269 194 F CA 0.962 58.844 58.000 -0.198 0.000 1.236 194 F CB -0.964 37.842 39.000 -0.324 0.000 2.076 194 F HN 0.397 nan 8.300 nan 0.000 0.106 195 S N 0.778 116.636 115.700 0.263 0.000 2.488 195 S HA -0.184 4.292 4.470 0.010 0.000 0.246 195 S C 1.407 176.092 174.600 0.142 0.000 0.992 195 S CA 1.540 59.845 58.200 0.174 0.000 0.963 195 S CB -0.995 62.368 63.200 0.272 0.000 0.754 195 S HN 0.557 nan 8.310 nan 0.000 0.519 196 Y N 0.954 121.170 120.300 -0.140 0.000 2.516 196 Y HA 0.316 4.872 4.550 0.010 0.000 0.291 196 Y C 1.840 177.659 175.900 -0.135 0.000 1.131 196 Y CA -0.731 57.287 58.100 -0.137 0.000 1.281 196 Y CB -0.501 37.830 38.460 -0.215 0.000 1.013 196 Y HN 0.327 nan 8.280 nan 0.000 0.554 197 I N -0.001 120.533 120.570 -0.059 0.000 2.368 197 I HA -0.076 4.100 4.170 0.010 0.000 0.238 197 I C -0.589 175.415 176.117 -0.188 0.000 1.076 197 I CA 0.333 61.556 61.300 -0.129 0.000 1.397 197 I CB -1.176 36.716 38.000 -0.180 0.000 1.141 197 I HN -0.058 nan 8.210 nan 0.000 0.430 198 P HA -0.076 nan 4.420 nan 0.000 0.225 198 P C 0.703 177.948 177.300 -0.092 0.000 1.148 198 P CA 1.397 64.400 63.100 -0.160 0.000 0.779 198 P CB -0.022 31.582 31.700 -0.159 0.000 0.780 199 N N -2.222 116.428 118.700 -0.083 0.000 2.273 199 N HA 0.131 4.877 4.740 0.010 0.000 0.192 199 N C 0.917 176.445 175.510 0.030 0.000 1.132 199 N CA 0.356 53.396 53.050 -0.017 0.000 0.887 199 N CB 0.800 39.269 38.487 -0.031 0.000 1.048 199 N HN 0.094 nan 8.380 nan 0.000 0.490 200 I N 0.259 120.790 120.570 -0.065 0.000 3.685 200 I HA 0.092 4.268 4.170 0.010 0.000 0.258 200 I C 1.851 177.822 176.117 -0.243 0.000 1.135 200 I CA 0.049 61.299 61.300 -0.084 0.000 1.436 200 I CB -0.542 37.413 38.000 -0.075 0.000 1.670 200 I HN -0.205 nan 8.210 nan 0.000 0.424 201 I N 1.734 122.211 120.570 -0.155 0.000 2.076 201 I HA -0.252 3.924 4.170 0.010 0.000 0.237 201 I C 2.739 178.667 176.117 -0.316 0.000 1.059 201 I CA 1.694 62.901 61.300 -0.155 0.000 1.317 201 I CB -1.082 36.915 38.000 -0.004 0.000 1.037 201 I HN 0.160 nan 8.210 nan 0.000 0.398 202 L N 0.424 121.430 121.223 -0.362 0.000 1.955 202 L HA -0.186 4.160 4.340 0.010 0.000 0.213 202 L C 0.099 176.465 176.870 -0.839 0.000 1.072 202 L CA 2.182 56.633 54.840 -0.648 0.000 0.755 202 L CB -2.361 39.327 42.059 -0.618 0.000 0.888 202 L HN 0.142 nan 8.230 nan 0.000 0.432 203 P HA -0.241 nan 4.420 nan 0.000 0.216 203 P C 1.926 178.811 177.300 -0.691 0.000 1.154 203 P CA 1.703 64.521 63.100 -0.469 0.000 0.865 203 P CB -0.082 31.469 31.700 -0.247 0.000 0.789 204 M N -1.681 117.375 119.600 -0.908 0.000 2.149 204 M HA -0.170 4.316 4.480 0.010 0.000 0.261 204 M C 1.950 177.933 176.300 -0.528 0.000 1.064 204 M CA 1.748 56.560 55.300 -0.813 0.000 1.102 204 M CB -0.580 31.641 32.600 -0.632 0.000 1.369 204 M HN -0.041 nan 8.290 nan 0.000 0.408 205 L N -1.221 119.646 121.223 -0.593 0.000 2.023 205 L HA -0.186 4.159 4.340 0.010 0.000 0.205 205 L C 2.240 178.535 176.870 -0.958 0.000 1.073 205 L CA 1.301 55.672 54.840 -0.782 0.000 0.745 205 L CB -0.672 40.978 42.059 -0.682 0.000 0.900 205 L HN 0.259 nan 8.230 nan 0.000 0.435 206 F N 0.795 120.374 119.950 -0.618 0.000 2.063 206 F HA -0.361 4.172 4.527 0.010 0.000 0.298 206 F C 2.576 178.156 175.800 -0.367 0.000 1.109 206 F CA 1.499 59.258 58.000 -0.402 0.000 1.212 206 F CB -0.510 38.375 39.000 -0.192 0.000 0.973 206 F HN 0.140 nan 8.300 nan 0.000 0.480 207 I N -0.797 119.702 120.570 -0.118 0.000 2.264 207 I HA -0.269 3.906 4.170 0.010 0.000 0.248 207 I C 2.275 178.248 176.117 -0.240 0.000 1.111 207 I CA 1.418 62.659 61.300 -0.100 0.000 1.382 207 I CB -0.741 37.256 38.000 -0.005 0.000 1.060 207 I HN 0.160 nan 8.210 nan 0.000 0.418 208 L N 0.308 121.250 121.223 -0.469 0.000 2.141 208 L HA -0.086 4.260 4.340 0.010 0.000 0.209 208 L C 2.124 178.401 176.870 -0.988 0.000 1.094 208 L CA 1.773 56.133 54.840 -0.800 0.000 0.763 208 L CB -0.578 40.918 42.059 -0.939 0.000 0.908 208 L HN 0.124 nan 8.230 nan 0.000 0.437 209 F N 0.003 119.566 119.950 -0.645 0.000 2.053 209 F HA -0.051 4.481 4.527 0.009 0.000 0.292 209 F C 2.423 178.042 175.800 -0.301 0.000 1.125 209 F CA 1.008 58.719 58.000 -0.481 0.000 1.193 209 F CB -1.312 37.638 39.000 -0.083 0.000 0.996 209 F HN -0.043 nan 8.300 nan 0.000 0.470 210 I N 0.265 120.827 120.570 -0.014 0.000 2.181 210 I HA -0.438 3.738 4.170 0.010 0.000 0.247 210 I C 2.715 178.761 176.117 -0.118 0.000 1.081 210 I CA 1.806 63.073 61.300 -0.056 0.000 1.340 210 I CB -0.953 37.016 38.000 -0.053 0.000 1.036 210 I HN 0.270 nan 8.210 nan 0.000 0.417 211 S N 1.960 117.504 115.700 -0.259 0.000 2.378 211 S HA -0.241 4.235 4.470 0.010 0.000 0.229 211 S C 1.363 175.828 174.600 -0.226 0.000 1.052 211 S CA 2.144 60.143 58.200 -0.334 0.000 1.084 211 S CB -0.640 62.094 63.200 -0.776 0.000 0.950 211 S HN 0.663 nan 8.310 nan 0.000 0.440 212 W N 0.920 122.022 121.300 -0.331 0.000 3.151 212 W HA 0.616 5.281 4.660 0.008 0.000 0.424 212 W C 1.270 177.538 176.519 -0.419 0.000 1.012 212 W CA -0.586 56.378 57.345 -0.634 0.000 2.018 212 W CB -1.584 27.522 29.460 -0.590 0.000 1.087 212 W HN 0.081 nan 8.180 nan 0.000 0.740 213 T N 1.041 115.629 114.554 0.057 0.000 3.072 213 T HA 0.085 4.441 4.350 0.010 0.000 0.266 213 T C 1.791 176.588 174.700 0.161 0.000 1.127 213 T CA 1.538 63.681 62.100 0.073 0.000 1.107 213 T CB -0.084 68.776 68.868 -0.014 0.000 0.910 213 T HN 0.298 nan 8.240 nan 0.000 0.513 214 A N -0.486 122.345 122.820 0.017 0.000 2.276 214 A HA 0.322 4.648 4.320 0.010 0.000 0.212 214 A C 1.443 179.176 177.584 0.248 0.000 1.230 214 A CA 0.072 52.161 52.037 0.087 0.000 0.844 214 A CB -0.857 18.156 19.000 0.022 0.000 0.860 214 A HN 0.665 nan 8.150 nan 0.000 0.486 215 F N -2.164 117.949 119.950 0.272 0.000 2.473 215 F HA -0.021 4.511 4.527 0.008 0.000 0.294 215 F C 1.476 177.240 175.800 -0.060 0.000 1.103 215 F CA -0.251 57.758 58.000 0.016 0.000 1.442 215 F CB 0.116 39.007 39.000 -0.182 0.000 1.097 215 F HN 0.455 nan 8.300 nan 0.000 0.547 216 W N 1.130 122.517 121.300 0.145 0.000 3.364 216 W HA 0.245 4.910 4.660 0.008 0.000 0.397 216 W C 0.486 177.039 176.519 0.056 0.000 1.107 216 W CA 0.048 57.437 57.345 0.072 0.000 1.892 216 W CB 0.007 29.494 29.460 0.046 0.000 1.027 216 W HN -0.185 nan 8.180 nan 0.000 0.761 217 S N -0.809 115.034 115.700 0.239 0.000 2.599 217 S HA 0.497 4.973 4.470 0.010 0.000 0.287 217 S C 0.660 175.337 174.600 0.128 0.000 1.105 217 S CA -0.278 58.020 58.200 0.164 0.000 0.899 217 S CB 1.976 65.265 63.200 0.148 0.000 1.100 217 S HN -0.040 nan 8.310 nan 0.000 0.482 218 T N 1.053 115.674 114.554 0.111 0.000 2.987 218 T HA 0.166 4.522 4.350 0.010 0.000 0.248 218 T C 0.612 175.400 174.700 0.147 0.000 0.997 218 T CA 0.301 62.465 62.100 0.106 0.000 1.013 218 T CB -0.134 68.778 68.868 0.073 0.000 1.077 218 T HN 0.765 nan 8.240 nan 0.000 0.483 219 S N 1.855 117.635 115.700 0.134 0.000 2.516 219 S HA 0.159 4.635 4.470 0.010 0.000 0.282 219 S C 0.690 175.404 174.600 0.191 0.000 1.286 219 S CA -0.619 57.672 58.200 0.152 0.000 1.066 219 S CB 0.412 63.672 63.200 0.099 0.000 0.884 219 S HN 0.282 nan 8.310 nan 0.000 0.491 220 Y N 2.613 122.953 120.300 0.067 0.000 2.184 220 Y HA -0.045 4.509 4.550 0.006 0.000 0.290 220 Y C 2.428 178.311 175.900 -0.027 0.000 1.129 220 Y CA 1.957 60.039 58.100 -0.031 0.000 1.144 220 Y CB -0.445 37.850 38.460 -0.274 0.000 0.995 220 Y HN 0.813 nan 8.280 nan 0.000 0.513 221 E N 0.526 120.744 120.200 0.030 0.000 2.114 221 E HA -0.230 4.125 4.350 0.010 0.000 0.199 221 E C 1.984 178.543 176.600 -0.069 0.000 1.008 221 E CA 1.569 57.946 56.400 -0.039 0.000 0.810 221 E CB -0.477 29.240 29.700 0.028 0.000 0.739 221 E HN 0.495 nan 8.360 nan 0.000 0.456 222 A N -0.245 122.561 122.820 -0.023 0.000 2.238 222 A HA 0.070 4.396 4.320 0.010 0.000 0.210 222 A C 1.623 179.190 177.584 -0.030 0.000 1.179 222 A CA 0.284 52.310 52.037 -0.018 0.000 0.827 222 A CB -0.031 18.978 19.000 0.015 0.000 0.856 222 A HN 0.101 nan 8.150 nan 0.000 0.488 223 N N -0.306 118.360 118.700 -0.057 0.000 2.409 223 N HA -0.041 4.705 4.740 0.010 0.000 0.174 223 N C 1.760 177.197 175.510 -0.122 0.000 1.037 223 N CA 1.508 54.529 53.050 -0.049 0.000 0.898 223 N CB 0.244 38.746 38.487 0.026 0.000 1.010 223 N HN 0.440 nan 8.380 nan 0.000 0.445 224 V N -2.510 117.257 119.914 -0.245 0.000 2.426 224 V HA 0.046 4.172 4.120 0.010 0.000 0.242 224 V C 1.822 177.845 176.094 -0.118 0.000 1.036 224 V CA 1.327 63.490 62.300 -0.229 0.000 1.044 224 V CB -1.229 30.363 31.823 -0.385 0.000 0.688 224 V HN -0.010 nan 8.190 nan 0.000 0.462 225 T N 1.195 115.684 114.554 -0.108 0.000 2.946 225 T HA -0.080 4.276 4.350 0.010 0.000 0.270 225 T C 1.563 176.241 174.700 -0.035 0.000 1.129 225 T CA 1.896 63.963 62.100 -0.056 0.000 1.103 225 T CB -0.319 68.523 68.868 -0.043 0.000 0.839 225 T HN 0.323 nan 8.240 nan 0.000 0.544 226 L N -0.034 121.164 121.223 -0.042 0.000 2.327 226 L HA 0.129 4.475 4.340 0.010 0.000 0.192 226 L C 2.477 179.337 176.870 -0.016 0.000 1.158 226 L CA 0.889 55.714 54.840 -0.026 0.000 0.813 226 L CB -0.813 41.231 42.059 -0.025 0.000 1.021 226 L HN 0.064 nan 8.230 nan 0.000 0.481 227 V N -0.129 119.773 119.914 -0.020 0.000 2.469 227 V HA -0.233 3.893 4.120 0.010 0.000 0.251 227 V C 2.524 178.672 176.094 0.090 0.000 1.064 227 V CA 1.198 63.502 62.300 0.007 0.000 1.066 227 V CB -0.342 31.493 31.823 0.019 0.000 0.667 227 V HN 0.237 nan 8.190 nan 0.000 0.461 228 V N -0.724 119.221 119.914 0.051 0.000 2.302 228 V HA -0.184 3.942 4.120 0.010 0.000 0.243 228 V C 2.558 178.687 176.094 0.059 0.000 1.036 228 V CA 2.127 64.465 62.300 0.064 0.000 1.020 228 V CB -0.429 31.405 31.823 0.019 0.000 0.657 228 V HN 0.533 nan 8.190 nan 0.000 0.453 229 S N 0.330 116.049 115.700 0.032 0.000 2.402 229 S HA -0.233 4.243 4.470 0.010 0.000 0.233 229 S C 2.082 176.714 174.600 0.053 0.000 1.030 229 S CA 2.109 60.326 58.200 0.029 0.000 1.003 229 S CB -0.386 62.822 63.200 0.012 0.000 0.813 229 S HN 0.898 nan 8.310 nan 0.000 0.477 230 T N 0.191 114.802 114.554 0.094 0.000 2.896 230 T HA 0.074 4.430 4.350 0.010 0.000 0.263 230 T C 1.712 176.520 174.700 0.179 0.000 1.050 230 T CA 0.712 62.907 62.100 0.159 0.000 1.140 230 T CB -0.488 68.482 68.868 0.169 0.000 0.877 230 T HN 0.243 nan 8.240 nan 0.000 0.457 231 L N 0.999 122.316 121.223 0.157 0.000 2.127 231 L HA 0.106 4.452 4.340 0.010 0.000 0.211 231 L C 2.225 178.985 176.870 -0.184 0.000 1.089 231 L CA 1.257 55.928 54.840 -0.283 0.000 0.757 231 L CB -0.753 41.249 42.059 -0.095 0.000 0.899 231 L HN 0.309 nan 8.230 nan 0.000 0.434 232 I N -0.637 119.909 120.570 -0.040 0.000 2.113 232 I HA -0.346 3.829 4.170 0.010 0.000 0.238 232 I C 2.613 178.724 176.117 -0.011 0.000 1.070 232 I CA 1.322 62.611 61.300 -0.019 0.000 1.332 232 I CB -0.660 37.340 38.000 0.000 0.000 1.044 232 I HN 0.375 nan 8.210 nan 0.000 0.402 233 A N 0.002 122.838 122.820 0.027 0.000 1.940 233 A HA -0.378 3.948 4.320 0.010 0.000 0.221 233 A C 2.114 179.798 177.584 0.167 0.000 1.190 233 A CA 2.594 54.686 52.037 0.092 0.000 0.647 233 A CB -1.249 17.842 19.000 0.152 0.000 0.821 233 A HN 0.585 nan 8.150 nan 0.000 0.457 234 H N -0.345 118.684 119.070 -0.069 0.000 2.321 234 H HA -0.061 4.501 4.556 0.010 0.000 0.300 234 H C 1.797 177.059 175.328 -0.109 0.000 1.087 234 H CA 2.083 58.027 56.048 -0.175 0.000 1.319 234 H CB -0.256 29.111 29.762 -0.658 0.000 1.379 234 H HN 0.478 nan 8.280 nan 0.000 0.501 235 I N 0.135 120.666 120.570 -0.064 0.000 2.208 235 I HA -0.320 3.856 4.170 0.010 0.000 0.245 235 I C 2.742 178.826 176.117 -0.054 0.000 1.097 235 I CA 1.126 62.425 61.300 -0.001 0.000 1.363 235 I CB -0.566 37.459 38.000 0.041 0.000 1.051 235 I HN 0.403 nan 8.210 nan 0.000 0.413 236 A N 0.676 123.439 122.820 -0.095 0.000 1.948 236 A HA -0.232 4.093 4.320 0.010 0.000 0.220 236 A C 2.105 179.497 177.584 -0.320 0.000 1.177 236 A CA 1.851 53.760 52.037 -0.214 0.000 0.636 236 A CB -1.002 17.830 19.000 -0.280 0.000 0.815 236 A HN 0.389 nan 8.150 nan 0.000 0.449 237 F N -0.627 119.208 119.950 -0.191 0.000 2.187 237 F HA -0.033 4.499 4.527 0.009 0.000 0.295 237 F C 2.199 177.865 175.800 -0.224 0.000 1.091 237 F CA 1.266 59.131 58.000 -0.225 0.000 1.308 237 F CB -0.524 38.300 39.000 -0.292 0.000 1.030 237 F HN 0.320 nan 8.300 nan 0.000 0.487 238 N N 0.902 119.549 118.700 -0.088 0.000 2.104 238 N HA -0.203 4.543 4.740 0.010 0.000 0.190 238 N C 1.747 177.243 175.510 -0.024 0.000 1.024 238 N CA 1.463 54.492 53.050 -0.034 0.000 0.853 238 N CB -0.284 38.267 38.487 0.107 0.000 1.008 238 N HN 0.238 nan 8.380 nan 0.000 0.424 239 I N -0.426 120.116 120.570 -0.046 0.000 2.286 239 I HA -0.161 4.015 4.170 0.010 0.000 0.245 239 I C 1.963 178.027 176.117 -0.088 0.000 1.104 239 I CA 0.379 61.642 61.300 -0.062 0.000 1.397 239 I CB -0.097 37.865 38.000 -0.065 0.000 1.072 239 I HN 0.251 nan 8.210 nan 0.000 0.417 240 L N -0.095 121.057 121.223 -0.118 0.000 2.079 240 L HA -0.186 4.160 4.340 0.010 0.000 0.210 240 L C 2.198 179.013 176.870 -0.092 0.000 1.081 240 L CA 1.766 56.530 54.840 -0.126 0.000 0.752 240 L CB -0.239 41.708 42.059 -0.187 0.000 0.896 240 L HN -0.006 nan 8.230 nan 0.000 0.433 241 V N -0.929 118.944 119.914 -0.068 0.000 2.599 241 V HA -0.142 3.984 4.120 0.010 0.000 0.245 241 V C 2.369 178.390 176.094 -0.121 0.000 1.046 241 V CA 1.415 63.678 62.300 -0.062 0.000 1.065 241 V CB -0.231 31.590 31.823 -0.003 0.000 0.703 241 V HN 0.515 nan 8.190 nan 0.000 0.464 242 E N -0.421 119.715 120.200 -0.106 0.000 2.409 242 E HA -0.181 4.174 4.350 0.010 0.000 0.198 242 E C 2.018 178.531 176.600 -0.146 0.000 1.024 242 E CA 1.321 57.642 56.400 -0.132 0.000 0.861 242 E CB 0.146 29.793 29.700 -0.089 0.000 0.788 242 E HN 0.535 nan 8.360 nan 0.000 0.521 243 T N 0.222 114.702 114.554 -0.124 0.000 2.901 243 T HA 0.035 4.391 4.350 0.010 0.000 0.252 243 T C 1.125 175.757 174.700 -0.112 0.000 1.035 243 T CA 0.291 62.327 62.100 -0.107 0.000 1.142 243 T CB 0.024 68.841 68.868 -0.085 0.000 0.869 243 T HN 0.127 nan 8.240 nan 0.000 0.442 244 N N 1.710 120.344 118.700 -0.111 0.000 2.652 244 N HA 0.202 4.948 4.740 0.010 0.000 0.259 244 N C -1.227 174.171 175.510 -0.187 0.000 1.240 244 N CA 0.141 53.140 53.050 -0.085 0.000 0.951 244 N CB 0.144 38.623 38.487 -0.012 0.000 1.281 244 N HN 0.165 nan 8.380 nan 0.000 0.507 245 L N 0.824 121.876 121.223 -0.285 0.000 2.549 245 L HA 0.427 4.773 4.340 0.010 0.000 0.259 245 L C -2.348 174.274 176.870 -0.413 0.000 0.934 245 L CA -1.691 52.842 54.840 -0.512 0.000 0.865 245 L CB 2.565 44.213 42.059 -0.684 0.000 1.352 245 L HN -0.034 nan 8.230 nan 0.000 0.410 246 P HA 0.238 nan 4.420 nan 0.000 0.276 246 P C -1.069 176.079 177.300 -0.253 0.000 1.261 246 P CA -0.592 62.349 63.100 -0.265 0.000 0.800 246 P CB 0.631 32.240 31.700 -0.152 0.000 1.066 247 K N 1.112 121.423 120.400 -0.148 0.000 2.121 247 K HA 0.120 4.446 4.320 0.010 0.000 0.235 247 K C 0.369 176.898 176.600 -0.119 0.000 1.200 247 K CA 0.175 56.381 56.287 -0.135 0.000 1.115 247 K CB -1.427 31.021 32.500 -0.086 0.000 1.474 247 K HN 0.529 nan 8.250 nan 0.000 0.295 248 T N -0.187 114.231 114.554 -0.226 0.000 2.905 248 T HA 0.049 4.405 4.350 0.010 0.000 0.299 248 T C -1.116 173.465 174.700 -0.198 0.000 1.024 248 T CA -0.914 60.982 62.100 -0.341 0.000 1.151 248 T CB 0.556 68.865 68.868 -0.931 0.000 0.987 248 T HN 0.255 nan 8.240 nan 0.000 0.535 249 P HA 0.153 nan 4.420 nan 0.000 0.249 249 P C -0.389 177.010 177.300 0.166 0.000 1.229 249 P CA 0.086 63.248 63.100 0.103 0.000 0.788 249 P CB -0.245 31.552 31.700 0.162 0.000 1.072 250 Y N -2.144 118.170 120.300 0.025 0.000 2.753 250 Y HA 0.781 5.337 4.550 0.010 0.000 0.324 250 Y C -0.194 175.732 175.900 0.044 0.000 1.147 250 Y CA -2.559 55.559 58.100 0.030 0.000 1.173 250 Y CB 0.111 38.588 38.460 0.029 0.000 1.361 250 Y HN -0.350 nan 8.280 nan 0.000 0.545 251 M N 2.209 121.901 119.600 0.153 0.000 2.205 251 M HA 0.441 4.927 4.480 0.010 0.000 0.344 251 M C -0.684 175.753 176.300 0.227 0.000 1.085 251 M CA -0.243 55.123 55.300 0.110 0.000 1.001 251 M CB 1.327 34.043 32.600 0.195 0.000 1.626 251 M HN 0.873 nan 8.290 nan 0.000 0.442 252 T N 2.517 117.164 114.554 0.155 0.000 2.802 252 T HA 0.062 4.418 4.350 0.010 0.000 0.305 252 T C 0.548 175.646 174.700 0.664 0.000 1.053 252 T CA -0.217 62.081 62.100 0.329 0.000 1.058 252 T CB 0.352 69.332 68.868 0.187 0.000 0.988 252 T HN 0.708 nan 8.240 nan 0.000 0.539 253 Y N 1.493 122.220 120.300 0.711 0.000 2.206 253 Y HA -0.057 4.499 4.550 0.010 0.000 0.292 253 Y C 2.663 178.805 175.900 0.404 0.000 1.123 253 Y CA 1.949 60.519 58.100 0.783 0.000 1.142 253 Y CB -0.983 38.008 38.460 0.885 0.000 1.006 253 Y HN 0.762 nan 8.280 nan 0.000 0.518 254 T N -1.845 112.933 114.554 0.373 0.000 3.035 254 T HA 0.032 4.388 4.350 0.010 0.000 0.268 254 T C 2.013 176.793 174.700 0.133 0.000 1.109 254 T CA 0.795 63.006 62.100 0.186 0.000 1.119 254 T CB -0.722 68.368 68.868 0.369 0.000 0.900 254 T HN 0.455 nan 8.240 nan 0.000 0.503 255 G N 0.916 109.815 108.800 0.165 0.000 2.464 255 G HA2 0.252 4.218 3.960 0.010 0.000 0.217 255 G HA3 0.252 4.218 3.960 0.010 0.000 0.217 255 G C 1.627 176.610 174.900 0.139 0.000 1.138 255 G CA 0.484 45.653 45.100 0.116 0.000 0.793 255 G HN 0.610 nan 8.290 nan 0.000 0.539 256 A N 1.747 124.634 122.820 0.110 0.000 1.823 256 A HA 0.070 4.396 4.320 0.010 0.000 0.214 256 A C 2.365 179.965 177.584 0.027 0.000 1.225 256 A CA 1.406 53.477 52.037 0.058 0.000 0.604 256 A CB -0.666 18.257 19.000 -0.129 0.000 0.878 256 A HN 0.702 nan 8.150 nan 0.000 0.450 257 I N -2.201 118.264 120.570 -0.174 0.000 2.700 257 I HA -0.103 4.073 4.170 0.010 0.000 0.261 257 I C 1.953 178.083 176.117 0.022 0.000 1.219 257 I CA 1.484 62.685 61.300 -0.166 0.000 1.463 257 I CB -0.115 37.684 38.000 -0.336 0.000 1.092 257 I HN 0.339 nan 8.210 nan 0.000 0.452 258 I N -0.219 120.419 120.570 0.113 0.000 2.876 258 I HA -0.132 4.043 4.170 0.010 0.000 0.264 258 I C 1.961 178.361 176.117 0.472 0.000 1.204 258 I CA 0.796 62.242 61.300 0.243 0.000 1.485 258 I CB 0.117 38.223 38.000 0.176 0.000 1.103 258 I HN 0.390 nan 8.210 nan 0.000 0.446 259 F N -0.063 120.020 119.950 0.221 0.000 2.622 259 F HA 0.074 4.607 4.527 0.011 0.000 0.288 259 F C 2.064 177.984 175.800 0.200 0.000 1.120 259 F CA 0.484 58.639 58.000 0.259 0.000 1.423 259 F CB 0.002 39.057 39.000 0.091 0.000 1.127 259 F HN -0.121 nan 8.300 nan 0.000 0.588 260 M N 0.127 119.790 119.600 0.105 0.000 2.159 260 M HA -0.169 4.317 4.480 0.010 0.000 0.263 260 M C 1.792 178.051 176.300 -0.069 0.000 1.063 260 M CA 1.545 56.823 55.300 -0.036 0.000 1.110 260 M CB -0.305 32.248 32.600 -0.079 0.000 1.374 260 M HN 0.164 nan 8.290 nan 0.000 0.411 261 I N 0.019 120.573 120.570 -0.028 0.000 2.179 261 I HA -0.295 3.881 4.170 0.010 0.000 0.242 261 I C 2.145 178.222 176.117 -0.066 0.000 1.088 261 I CA 1.563 62.812 61.300 -0.085 0.000 1.357 261 I CB -1.831 36.058 38.000 -0.185 0.000 1.051 261 I HN 0.294 nan 8.210 nan 0.000 0.409 262 Y N 0.357 120.526 120.300 -0.219 0.000 2.181 262 Y HA -0.290 4.266 4.550 0.010 0.000 0.284 262 Y C 2.414 178.297 175.900 -0.027 0.000 1.179 262 Y CA 1.179 59.147 58.100 -0.220 0.000 1.179 262 Y CB -0.423 37.877 38.460 -0.265 0.000 0.973 262 Y HN 0.086 nan 8.280 nan 0.000 0.519 263 L N -1.572 119.720 121.223 0.116 0.000 1.994 263 L HA -0.225 4.121 4.340 0.010 0.000 0.208 263 L C 1.939 179.024 176.870 0.358 0.000 1.071 263 L CA 1.619 56.597 54.840 0.230 0.000 0.745 263 L CB -1.650 40.536 42.059 0.212 0.000 0.892 263 L HN 0.140 nan 8.230 nan 0.000 0.431 264 F N -1.983 117.991 119.950 0.040 0.000 2.664 264 F HA -0.180 4.353 4.527 0.010 0.000 0.297 264 F C 1.885 177.654 175.800 -0.050 0.000 1.164 264 F CA 0.506 58.467 58.000 -0.066 0.000 1.472 264 F CB -0.939 38.032 39.000 -0.049 0.000 1.108 264 F HN 0.113 nan 8.300 nan 0.000 0.596 265 Y N -3.323 117.049 120.300 0.119 0.000 2.558 265 Y HA 0.034 4.590 4.550 0.009 0.000 0.273 265 Y C 2.087 178.105 175.900 0.195 0.000 1.100 265 Y CA 0.036 58.188 58.100 0.087 0.000 1.276 265 Y CB -0.482 37.954 38.460 -0.039 0.000 1.196 265 Y HN -0.018 nan 8.280 nan 0.000 0.527 266 F N 0.376 120.458 119.950 0.221 0.000 2.098 266 F HA -0.135 4.399 4.527 0.011 0.000 0.294 266 F C 2.391 178.291 175.800 0.166 0.000 1.107 266 F CA 1.600 59.700 58.000 0.166 0.000 1.234 266 F CB -0.711 38.362 39.000 0.122 0.000 1.002 266 F HN -0.117 nan 8.300 nan 0.000 0.472 267 V N -0.776 119.235 119.914 0.162 0.000 2.515 267 V HA -0.068 4.058 4.120 0.010 0.000 0.250 267 V C 2.377 178.690 176.094 0.365 0.000 1.058 267 V CA 1.402 63.785 62.300 0.139 0.000 1.064 267 V CB -1.939 29.953 31.823 0.116 0.000 0.675 267 V HN 0.327 nan 8.190 nan 0.000 0.461 268 A N 0.524 123.614 122.820 0.450 0.000 1.865 268 A HA -0.134 4.192 4.320 0.010 0.000 0.217 268 A C 2.428 180.223 177.584 0.351 0.000 1.191 268 A CA 2.434 54.865 52.037 0.657 0.000 0.623 268 A CB -1.059 18.209 19.000 0.445 0.000 0.826 268 A HN 0.458 nan 8.150 nan 0.000 0.444 269 V N 0.195 120.221 119.914 0.187 0.000 2.515 269 V HA -0.205 3.921 4.120 0.010 0.000 0.250 269 V C 2.414 178.536 176.094 0.046 0.000 1.058 269 V CA 1.510 63.868 62.300 0.098 0.000 1.064 269 V CB -0.560 31.299 31.823 0.060 0.000 0.675 269 V HN 0.503 nan 8.190 nan 0.000 0.461 270 I N 0.008 120.550 120.570 -0.046 0.000 2.127 270 I HA -0.206 3.970 4.170 0.010 0.000 0.241 270 I C 2.607 178.745 176.117 0.035 0.000 1.075 270 I CA 1.655 62.913 61.300 -0.070 0.000 1.334 270 I CB -1.123 36.799 38.000 -0.130 0.000 1.040 270 I HN 0.445 nan 8.210 nan 0.000 0.405 271 E N 1.104 121.354 120.200 0.084 0.000 2.021 271 E HA -0.209 4.147 4.350 0.010 0.000 0.200 271 E C 2.275 178.939 176.600 0.107 0.000 1.015 271 E CA 2.743 59.168 56.400 0.043 0.000 0.824 271 E CB -0.332 29.336 29.700 -0.053 0.000 0.762 271 E HN 0.345 nan 8.360 nan 0.000 0.454 272 V N -0.396 119.638 119.914 0.200 0.000 2.380 272 V HA -0.240 3.886 4.120 0.010 0.000 0.251 272 V C 2.373 178.654 176.094 0.312 0.000 1.063 272 V CA 2.511 64.960 62.300 0.248 0.000 1.055 272 V CB -1.502 30.457 31.823 0.227 0.000 0.657 272 V HN 0.138 nan 8.190 nan 0.000 0.455 273 T N 0.005 114.722 114.554 0.272 0.000 2.708 273 T HA -0.120 4.236 4.350 0.010 0.000 0.266 273 T C 1.982 176.754 174.700 0.120 0.000 1.037 273 T CA 1.873 64.117 62.100 0.241 0.000 1.146 273 T CB -0.284 68.675 68.868 0.151 0.000 0.865 273 T HN 0.339 nan 8.240 nan 0.000 0.435 274 V N 1.549 121.517 119.914 0.091 0.000 2.307 274 V HA -0.102 4.024 4.120 0.010 0.000 0.245 274 V C 2.309 178.439 176.094 0.060 0.000 1.045 274 V CA 1.486 63.826 62.300 0.067 0.000 1.024 274 V CB -0.499 31.339 31.823 0.026 0.000 0.651 274 V HN 0.519 nan 8.190 nan 0.000 0.449 275 Q N -1.326 118.509 119.800 0.057 0.000 2.536 275 Q HA -0.207 4.139 4.340 0.010 0.000 0.207 275 Q C 1.124 177.181 176.000 0.095 0.000 0.940 275 Q CA 1.141 56.972 55.803 0.046 0.000 1.020 275 Q CB -0.142 28.625 28.738 0.049 0.000 1.019 275 Q HN 0.872 nan 8.270 nan 0.000 0.554 276 H N -1.864 117.174 119.070 -0.053 0.000 1.837 276 H HA 0.036 4.595 4.556 0.006 0.000 0.168 276 H C -0.503 174.782 175.328 -0.071 0.000 0.966 276 H CA -0.160 55.812 56.048 -0.128 0.000 1.037 276 H CB 0.062 29.591 29.762 -0.388 0.000 1.008 276 H HN 0.250 nan 8.280 nan 0.000 0.340 277 Y N 1.543 121.806 120.300 -0.061 0.000 3.180 277 Y HA 0.250 4.805 4.550 0.008 0.000 0.386 277 Y C 0.133 175.983 175.900 -0.083 0.000 1.054 277 Y CA 0.371 58.420 58.100 -0.084 0.000 2.020 277 Y CB -0.309 38.126 38.460 -0.041 0.000 2.171 277 Y HN 0.381 nan 8.280 nan 0.000 0.415 278 L N 0.243 121.378 121.223 -0.146 0.000 4.747 278 L HA 0.173 4.519 4.340 0.010 0.000 0.474 278 L C 0.535 177.309 176.870 -0.161 0.000 0.968 278 L CA 0.235 54.985 54.840 -0.149 0.000 1.822 278 L CB 0.156 42.173 42.059 -0.069 0.000 1.767 278 L HN 0.113 nan 8.230 nan 0.000 0.617 279 K N -0.738 119.544 120.400 -0.197 0.000 2.520 279 K HA 0.280 4.606 4.320 0.010 0.000 0.206 279 K C 0.929 177.376 176.600 -0.255 0.000 1.122 279 K CA 0.894 57.067 56.287 -0.190 0.000 1.045 279 K CB 0.988 33.403 32.500 -0.143 0.000 0.932 279 K HN 0.197 nan 8.250 nan 0.000 0.571 280 V N -2.276 117.452 119.914 -0.310 0.000 3.572 280 V HA 0.278 4.404 4.120 0.010 0.000 0.260 280 V C 0.133 176.075 176.094 -0.252 0.000 1.324 280 V CA -0.256 61.874 62.300 -0.284 0.000 1.068 280 V CB 0.410 32.043 31.823 -0.317 0.000 0.837 280 V HN 0.001 nan 8.190 nan 0.000 0.450 281 E N 2.220 122.229 120.200 -0.317 0.000 2.129 281 E HA 0.286 4.642 4.350 0.010 0.000 0.283 281 E C -0.034 176.447 176.600 -0.199 0.000 1.080 281 E CA 0.009 56.235 56.400 -0.290 0.000 0.867 281 E CB 1.371 30.844 29.700 -0.379 0.000 1.056 281 E HN 0.355 nan 8.360 nan 0.000 0.404 282 S N 3.294 118.903 115.700 -0.152 0.000 3.800 282 S HA -0.089 4.386 4.470 0.010 0.000 0.174 282 S C 0.704 175.241 174.600 -0.106 0.000 1.061 282 S CA 0.507 58.637 58.200 -0.117 0.000 0.993 282 S CB -0.458 62.687 63.200 -0.092 0.000 1.535 282 S HN 0.396 nan 8.310 nan 0.000 0.457 283 Q N 1.048 120.778 119.800 -0.116 0.000 2.333 283 Q HA 0.216 4.561 4.340 0.010 0.000 0.365 283 Q C -2.296 173.648 176.000 -0.094 0.000 0.882 283 Q CA -1.672 54.071 55.803 -0.100 0.000 1.124 283 Q CB 0.535 29.209 28.738 -0.105 0.000 1.345 283 Q HN 0.226 nan 8.270 nan 0.000 0.409 284 P HA -0.054 nan 4.420 nan 0.000 0.236 284 P C 0.836 178.090 177.300 -0.075 0.000 1.172 284 P CA 0.833 63.884 63.100 -0.080 0.000 0.759 284 P CB 0.171 31.829 31.700 -0.071 0.000 0.843 285 A N 0.361 123.137 122.820 -0.073 0.000 1.869 285 A HA -0.277 4.048 4.320 0.010 0.000 0.218 285 A C 2.398 179.935 177.584 -0.078 0.000 1.203 285 A CA 2.132 54.127 52.037 -0.070 0.000 0.638 285 A CB -1.029 17.933 19.000 -0.065 0.000 0.831 285 A HN 0.051 nan 8.150 nan 0.000 0.450 286 R N -0.708 119.743 120.500 -0.081 0.000 2.062 286 R HA 0.142 4.488 4.340 0.010 0.000 0.226 286 R C 2.337 178.579 176.300 -0.098 0.000 1.125 286 R CA 1.467 57.515 56.100 -0.087 0.000 0.966 286 R CB -0.844 29.407 30.300 -0.080 0.000 0.861 286 R HN 0.481 nan 8.270 nan 0.000 0.433 287 A N 0.654 123.419 122.820 -0.093 0.000 1.849 287 A HA -0.200 4.126 4.320 0.010 0.000 0.216 287 A C 2.081 179.597 177.584 -0.113 0.000 1.225 287 A CA 2.169 54.151 52.037 -0.092 0.000 0.653 287 A CB -1.514 17.440 19.000 -0.077 0.000 0.844 287 A HN 0.437 nan 8.150 nan 0.000 0.453 288 A N -1.231 121.526 122.820 -0.105 0.000 2.253 288 A HA 0.206 4.532 4.320 0.010 0.000 0.203 288 A C 1.985 179.479 177.584 -0.150 0.000 1.272 288 A CA 1.557 53.518 52.037 -0.126 0.000 0.847 288 A CB -0.640 18.300 19.000 -0.100 0.000 0.772 288 A HN 0.527 nan 8.150 nan 0.000 0.494 289 S N -0.887 114.726 115.700 -0.146 0.000 2.444 289 S HA 0.105 4.581 4.470 0.010 0.000 0.223 289 S C 1.817 176.299 174.600 -0.198 0.000 1.054 289 S CA 0.481 58.588 58.200 -0.154 0.000 0.947 289 S CB -0.263 62.864 63.200 -0.121 0.000 0.850 289 S HN 0.511 nan 8.310 nan 0.000 0.527 290 I N 1.626 122.079 120.570 -0.195 0.000 2.099 290 I HA -0.204 3.972 4.170 0.010 0.000 0.239 290 I C 2.398 178.297 176.117 -0.363 0.000 1.066 290 I CA 1.663 62.814 61.300 -0.248 0.000 1.324 290 I CB -0.901 36.979 38.000 -0.201 0.000 1.037 290 I HN 0.344 nan 8.210 nan 0.000 0.401 291 T N 0.411 114.769 114.554 -0.327 0.000 2.685 291 T HA -0.249 4.107 4.350 0.010 0.000 0.268 291 T C 2.055 176.443 174.700 -0.520 0.000 1.034 291 T CA 1.220 63.077 62.100 -0.405 0.000 1.149 291 T CB -0.318 68.413 68.868 -0.228 0.000 0.860 291 T HN 0.171 nan 8.240 nan 0.000 0.449 292 R N 0.972 121.228 120.500 -0.408 0.000 2.120 292 R HA 0.108 4.453 4.340 0.010 0.000 0.234 292 R C 2.474 178.509 176.300 -0.442 0.000 1.123 292 R CA 1.491 57.340 56.100 -0.418 0.000 0.975 292 R CB -0.876 29.255 30.300 -0.282 0.000 0.866 292 R HN 0.481 nan 8.270 nan 0.000 0.446 293 A N -0.466 122.101 122.820 -0.421 0.000 1.855 293 A HA -0.033 4.293 4.320 0.010 0.000 0.213 293 A C 2.266 179.536 177.584 -0.525 0.000 1.195 293 A CA 1.316 53.122 52.037 -0.385 0.000 0.610 293 A CB -0.561 18.255 19.000 -0.306 0.000 0.837 293 A HN 0.310 nan 8.150 nan 0.000 0.444 294 S N 0.234 115.460 115.700 -0.790 0.000 2.400 294 S HA -0.251 4.225 4.470 0.010 0.000 0.234 294 S C 1.820 175.800 174.600 -1.033 0.000 1.049 294 S CA 1.715 59.151 58.200 -1.273 0.000 1.039 294 S CB -0.457 61.441 63.200 -2.170 0.000 0.856 294 S HN 0.599 nan 8.310 nan 0.000 0.465 295 R N -0.046 119.965 120.500 -0.816 0.000 2.371 295 R HA -0.014 4.332 4.340 0.010 0.000 0.226 295 R C 1.121 177.311 176.300 -0.184 0.000 1.132 295 R CA 0.750 56.575 56.100 -0.460 0.000 1.027 295 R CB -0.161 29.613 30.300 -0.877 0.000 0.848 295 R HN 0.372 nan 8.270 nan 0.000 0.479 296 I N -1.786 118.634 120.570 -0.249 0.000 3.878 296 I HA 0.107 4.283 4.170 0.010 0.000 0.273 296 I C 2.139 178.198 176.117 -0.097 0.000 1.165 296 I CA 0.556 61.780 61.300 -0.127 0.000 1.360 296 I CB -1.239 36.697 38.000 -0.107 0.000 1.539 296 I HN -0.016 nan 8.210 nan 0.000 0.447 297 A N 1.337 124.075 122.820 -0.138 0.000 1.940 297 A HA -0.258 4.068 4.320 0.010 0.000 0.221 297 A C 2.292 179.965 177.584 0.148 0.000 1.190 297 A CA 1.932 53.956 52.037 -0.023 0.000 0.647 297 A CB -1.159 17.793 19.000 -0.080 0.000 0.821 297 A HN 0.362 nan 8.150 nan 0.000 0.457 298 F N -0.095 119.696 119.950 -0.266 0.000 2.022 298 F HA -0.100 4.434 4.527 0.011 0.000 0.293 298 F C -0.128 175.568 175.800 -0.173 0.000 1.142 298 F CA 1.213 59.015 58.000 -0.330 0.000 1.177 298 F CB -1.171 37.496 39.000 -0.555 0.000 0.982 298 F HN 0.177 nan 8.300 nan 0.000 0.473 299 P HA -0.138 nan 4.420 nan 0.000 0.220 299 P C 1.470 178.952 177.300 0.304 0.000 1.144 299 P CA 1.136 64.304 63.100 0.113 0.000 0.800 299 P CB -0.019 31.667 31.700 -0.023 0.000 0.772 300 V N -1.003 119.030 119.914 0.198 0.000 2.331 300 V HA -0.133 3.993 4.120 0.010 0.000 0.242 300 V C 2.421 178.661 176.094 0.243 0.000 1.034 300 V CA 1.266 63.677 62.300 0.185 0.000 1.027 300 V CB -1.044 30.836 31.823 0.096 0.000 0.667 300 V HN -0.081 nan 8.190 nan 0.000 0.457 301 V N -0.104 119.969 119.914 0.265 0.000 2.324 301 V HA -0.316 3.810 4.120 0.010 0.000 0.250 301 V C 2.128 178.527 176.094 0.509 0.000 1.060 301 V CA 2.597 65.080 62.300 0.306 0.000 1.042 301 V CB -0.740 31.207 31.823 0.207 0.000 0.650 301 V HN 0.545 nan 8.190 nan 0.000 0.450 302 F N 0.289 120.599 119.950 0.600 0.000 1.988 302 F HA -0.230 4.303 4.527 0.011 0.000 0.296 302 F C 2.225 178.141 175.800 0.193 0.000 1.178 302 F CA 2.173 60.429 58.000 0.426 0.000 1.174 302 F CB -0.717 38.638 39.000 0.592 0.000 0.963 302 F HN 0.051 nan 8.300 nan 0.000 0.489 303 L N -0.304 121.103 121.223 0.307 0.000 2.197 303 L HA -0.251 4.095 4.340 0.010 0.000 0.215 303 L C 2.158 179.037 176.870 0.016 0.000 1.095 303 L CA 1.237 56.142 54.840 0.109 0.000 0.764 303 L CB -0.452 41.734 42.059 0.211 0.000 0.897 303 L HN 0.378 nan 8.230 nan 0.000 0.436 304 L N -0.531 120.733 121.223 0.069 0.000 2.023 304 L HA -0.070 4.276 4.340 0.010 0.000 0.205 304 L C 2.609 179.476 176.870 -0.004 0.000 1.073 304 L CA 1.912 56.776 54.840 0.040 0.000 0.745 304 L CB -0.691 41.414 42.059 0.077 0.000 0.900 304 L HN 0.261 nan 8.230 nan 0.000 0.435 305 A N -1.098 121.719 122.820 -0.004 0.000 2.015 305 A HA -0.189 4.137 4.320 0.010 0.000 0.219 305 A C 2.035 179.515 177.584 -0.173 0.000 1.163 305 A CA 1.808 53.816 52.037 -0.048 0.000 0.646 305 A CB -0.739 18.272 19.000 0.018 0.000 0.806 305 A HN 0.540 nan 8.150 nan 0.000 0.448 306 N N -0.554 117.961 118.700 -0.308 0.000 2.300 306 N HA 0.043 4.789 4.740 0.010 0.000 0.179 306 N C 1.425 176.852 175.510 -0.138 0.000 1.016 306 N CA 0.925 53.783 53.050 -0.320 0.000 0.876 306 N CB -0.215 37.982 38.487 -0.482 0.000 0.979 306 N HN 0.498 nan 8.380 nan 0.000 0.432 307 I N 0.196 120.714 120.570 -0.086 0.000 2.286 307 I HA -0.166 4.010 4.170 0.010 0.000 0.245 307 I C 1.390 177.529 176.117 0.038 0.000 1.104 307 I CA 0.493 61.782 61.300 -0.019 0.000 1.397 307 I CB -0.004 37.983 38.000 -0.021 0.000 1.072 307 I HN 0.123 nan 8.210 nan 0.000 0.417 308 I N -0.091 120.486 120.570 0.011 0.000 2.179 308 I HA -0.275 3.901 4.170 0.010 0.000 0.242 308 I C 2.460 178.637 176.117 0.100 0.000 1.088 308 I CA 1.622 62.955 61.300 0.055 0.000 1.357 308 I CB -1.253 36.763 38.000 0.027 0.000 1.051 308 I HN 0.215 nan 8.210 nan 0.000 0.409 309 L N 0.992 122.218 121.223 0.005 0.000 2.005 309 L HA -0.056 4.289 4.340 0.010 0.000 0.207 309 L C 2.638 179.527 176.870 0.031 0.000 1.072 309 L CA 2.112 56.919 54.840 -0.054 0.000 0.744 309 L CB -1.037 40.912 42.059 -0.183 0.000 0.895 309 L HN 0.204 nan 8.230 nan 0.000 0.433 310 A N -0.822 122.046 122.820 0.079 0.000 1.851 310 A HA -0.329 3.997 4.320 0.010 0.000 0.216 310 A C 2.335 180.002 177.584 0.138 0.000 1.195 310 A CA 2.128 54.225 52.037 0.100 0.000 0.622 310 A CB -1.393 17.561 19.000 -0.077 0.000 0.831 310 A HN 0.513 nan 8.150 nan 0.000 0.444 311 F N 0.186 120.154 119.950 0.030 0.000 2.115 311 F HA -0.239 4.294 4.527 0.010 0.000 0.300 311 F C 1.840 177.764 175.800 0.206 0.000 1.092 311 F CA 2.001 60.056 58.000 0.092 0.000 1.245 311 F CB -0.348 38.685 39.000 0.055 0.000 0.995 311 F HN 0.198 nan 8.300 nan 0.000 0.481 312 L N -0.534 120.853 121.223 0.274 0.000 2.081 312 L HA -0.240 4.106 4.340 0.010 0.000 0.212 312 L C 1.944 179.063 176.870 0.414 0.000 1.080 312 L CA 1.831 56.822 54.840 0.252 0.000 0.754 312 L CB -1.143 41.071 42.059 0.259 0.000 0.893 312 L HN 0.168 nan 8.230 nan 0.000 0.433 313 F N -2.110 117.971 119.950 0.218 0.000 2.222 313 F HA 0.037 4.570 4.527 0.010 0.000 0.285 313 F C 2.159 178.064 175.800 0.175 0.000 1.068 313 F CA 0.715 58.878 58.000 0.271 0.000 1.265 313 F CB -1.056 38.220 39.000 0.461 0.000 1.087 313 F HN -0.038 nan 8.300 nan 0.000 0.511 314 F N -0.033 119.950 119.950 0.054 0.000 2.220 314 F HA 0.200 4.733 4.527 0.010 0.000 0.290 314 F C 2.642 178.360 175.800 -0.137 0.000 1.080 314 F CA 0.830 58.781 58.000 -0.082 0.000 1.318 314 F CB -1.680 37.228 39.000 -0.153 0.000 1.063 314 F HN -0.058 nan 8.300 nan 0.000 0.498 315 G N -1.252 107.528 108.800 -0.033 0.000 2.708 315 G HA2 -0.071 3.894 3.960 0.010 0.000 0.210 315 G HA3 -0.071 3.894 3.960 0.010 0.000 0.210 315 G C 0.066 174.788 174.900 -0.295 0.000 1.141 315 G CA 0.376 45.328 45.100 -0.247 0.000 0.788 315 G HN 0.231 nan 8.290 nan 0.000 0.531 316 F N 0.000 119.740 119.950 -0.350 0.000 2.286 316 F HA 0.000 4.533 4.527 0.010 0.000 0.279 316 F CA 0.000 57.864 58.000 -0.226 0.000 1.383 316 F CB 0.000 38.866 39.000 -0.223 0.000 1.145 316 F HN 0.000 nan 8.300 nan 0.000 0.574