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 3ehz_1_E 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 0.000 177.174 177.300 -0.209 0.000 1.155 7 P CA 0.000 63.127 63.100 0.045 0.000 0.800 7 P CB 0.000 31.744 31.700 0.073 0.000 0.726 8 P HA 0.252 nan 4.420 nan 0.000 0.278 8 P C -2.366 174.441 177.300 -0.821 0.000 1.238 8 P CA -1.663 60.656 63.100 -1.302 0.000 0.794 8 P CB -0.015 31.258 31.700 -0.712 0.000 0.955 9 P HA 0.112 nan 4.420 nan 0.000 0.261 9 P C 0.260 177.386 177.300 -0.290 0.000 1.203 9 P CA 0.369 63.213 63.100 -0.426 0.000 0.767 9 P CB 0.162 31.678 31.700 -0.307 0.000 0.785 10 I N 2.490 122.945 120.570 -0.192 0.000 2.618 10 I HA 0.273 4.449 4.170 0.010 0.000 0.284 10 I C 0.938 176.995 176.117 -0.100 0.000 1.146 10 I CA 0.338 61.558 61.300 -0.133 0.000 1.425 10 I CB 0.188 38.131 38.000 -0.096 0.000 1.383 10 I HN 0.396 nan 8.210 nan 0.000 0.562 11 A N 4.847 127.615 122.820 -0.086 0.000 2.587 11 A HA 0.459 4.785 4.320 0.010 0.000 0.293 11 A C -0.166 177.388 177.584 -0.049 0.000 1.087 11 A CA -0.710 51.288 52.037 -0.064 0.000 0.692 11 A CB 1.318 20.278 19.000 -0.067 0.000 1.291 11 A HN 0.703 nan 8.150 nan 0.000 0.407 12 D N 0.171 120.549 120.400 -0.036 0.000 2.333 12 D HA 0.142 4.787 4.640 0.010 0.000 0.208 12 D C 0.200 176.485 176.300 -0.026 0.000 0.984 12 D CA 0.927 54.909 54.000 -0.029 0.000 0.873 12 D CB 0.696 41.482 40.800 -0.024 0.000 0.935 12 D HN 0.508 nan 8.370 nan 0.000 0.521 13 E N -0.535 119.650 120.200 -0.025 0.000 2.368 13 E HA 0.352 4.708 4.350 0.010 0.000 0.257 13 E C -2.605 173.983 176.600 -0.020 0.000 1.022 13 E CA -1.663 54.724 56.400 -0.021 0.000 0.886 13 E CB 0.078 29.769 29.700 -0.015 0.000 1.740 13 E HN -0.251 nan 8.360 nan 0.000 0.456 14 P HA 0.028 nan 4.420 nan 0.000 0.260 14 P C -0.424 176.878 177.300 0.003 0.000 1.185 14 P CA -0.040 63.055 63.100 -0.008 0.000 0.763 14 P CB 0.050 31.747 31.700 -0.006 0.000 0.776 15 L N 4.809 126.036 121.223 0.006 0.000 2.313 15 L HA 0.228 4.574 4.340 0.010 0.000 0.282 15 L C 0.029 176.934 176.870 0.057 0.000 1.092 15 L CA 0.662 55.522 54.840 0.033 0.000 0.831 15 L CB 0.125 42.196 42.059 0.020 0.000 1.159 15 L HN 0.216 nan 8.230 nan 0.000 0.442 16 T N 5.417 120.019 114.554 0.080 0.000 2.728 16 T HA 0.429 4.785 4.350 0.010 0.000 0.296 16 T C -0.314 174.474 174.700 0.146 0.000 0.940 16 T CA -0.299 61.853 62.100 0.087 0.000 1.013 16 T CB 0.384 69.292 68.868 0.068 0.000 0.912 16 T HN 0.403 nan 8.240 nan 0.000 0.484 17 V N 5.804 125.788 119.914 0.117 0.000 2.439 17 V HA 0.371 4.497 4.120 0.010 0.000 0.282 17 V C 0.381 176.557 176.094 0.137 0.000 1.039 17 V CA -1.005 61.385 62.300 0.150 0.000 0.913 17 V CB 1.219 33.060 31.823 0.029 0.000 0.983 17 V HN 0.741 nan 8.190 nan 0.000 0.460 18 N N 3.148 121.959 118.700 0.186 0.000 2.546 18 N HA 0.314 5.060 4.740 0.010 0.000 0.238 18 N C 0.115 175.725 175.510 0.167 0.000 0.984 18 N CA -0.164 52.977 53.050 0.151 0.000 0.935 18 N CB 1.911 40.481 38.487 0.138 0.000 1.122 18 N HN 0.894 nan 8.380 nan 0.000 0.510 19 T N -1.003 113.645 114.554 0.156 0.000 2.881 19 T HA 0.819 5.175 4.350 0.010 0.000 0.278 19 T C 0.488 175.331 174.700 0.238 0.000 0.982 19 T CA -0.841 61.369 62.100 0.183 0.000 0.989 19 T CB 1.910 70.883 68.868 0.174 0.000 1.058 19 T HN 0.377 nan 8.240 nan 0.000 0.529 20 G N 0.928 109.878 108.800 0.251 0.000 2.617 20 G HA2 0.495 4.461 3.960 0.010 0.000 0.305 20 G HA3 0.495 4.461 3.960 0.010 0.000 0.305 20 G C -1.275 173.786 174.900 0.268 0.000 1.436 20 G CA -0.922 44.360 45.100 0.303 0.000 1.036 20 G HN 0.881 nan 8.290 nan 0.000 0.589 21 I N 1.599 122.327 120.570 0.264 0.000 2.412 21 I HA 0.411 4.587 4.170 0.010 0.000 0.296 21 I C -1.062 175.400 176.117 0.575 0.000 0.987 21 I CA -1.075 60.435 61.300 0.351 0.000 1.180 21 I CB 2.244 40.338 38.000 0.157 0.000 1.340 21 I HN 0.561 nan 8.210 nan 0.000 0.455 22 Y N 6.888 127.430 120.300 0.405 0.000 2.447 22 Y HA 0.467 5.023 4.550 0.010 0.000 0.325 22 Y C -0.589 175.398 175.900 0.145 0.000 0.976 22 Y CA -0.701 57.598 58.100 0.331 0.000 1.280 22 Y CB 0.851 39.526 38.460 0.358 0.000 1.104 22 Y HN 0.396 nan 8.280 nan 0.000 0.486 23 L N 7.423 128.507 121.223 -0.231 0.000 2.559 23 L HA 0.026 4.372 4.340 0.010 0.000 0.274 23 L C 0.614 177.235 176.870 -0.416 0.000 1.205 23 L CA 0.746 55.374 54.840 -0.353 0.000 0.907 23 L CB 0.521 42.304 42.059 -0.460 0.000 1.153 23 L HN 0.793 nan 8.230 nan 0.000 0.490 24 I N 0.460 120.866 120.570 -0.272 0.000 3.565 24 I HA 0.139 4.315 4.170 0.010 0.000 0.287 24 I C 0.488 176.536 176.117 -0.115 0.000 1.193 24 I CA 0.465 61.650 61.300 -0.190 0.000 1.402 24 I CB 0.437 38.301 38.000 -0.227 0.000 1.284 24 I HN 0.543 nan 8.210 nan 0.000 0.454 25 E N 0.086 120.234 120.200 -0.087 0.000 2.314 25 E HA 0.432 4.788 4.350 0.010 0.000 0.272 25 E C -1.696 174.957 176.600 0.089 0.000 0.884 25 E CA -0.383 56.051 56.400 0.057 0.000 0.753 25 E CB 2.792 32.569 29.700 0.128 0.000 1.213 25 E HN -0.030 nan 8.360 nan 0.000 0.432 26 C N 2.745 122.140 119.300 0.159 0.000 2.563 26 C HA 0.863 5.329 4.460 0.010 0.000 0.314 26 C C -1.202 173.922 174.990 0.223 0.000 1.199 26 C CA -0.567 58.493 59.018 0.071 0.000 1.564 26 C CB 0.036 27.769 27.740 -0.013 0.000 2.173 26 C HN 0.781 nan 8.230 nan 0.000 0.485 27 Y N -1.012 119.293 120.300 0.009 0.000 2.774 27 Y HA 0.557 5.113 4.550 0.010 0.000 0.346 27 Y C 0.068 175.968 175.900 0.000 0.000 1.222 27 Y CA -0.758 57.323 58.100 -0.032 0.000 1.088 27 Y CB 0.140 38.563 38.460 -0.061 0.000 1.354 27 Y HN 0.550 nan 8.280 nan 0.000 0.455 28 S N 0.680 116.470 115.700 0.150 0.000 3.628 28 S HA -0.223 4.253 4.470 0.010 0.000 0.373 28 S C -0.499 174.133 174.600 0.054 0.000 0.968 28 S CA 0.771 59.032 58.200 0.101 0.000 1.215 28 S CB -1.192 62.091 63.200 0.137 0.000 0.912 28 S HN 0.793 nan 8.310 nan 0.000 0.495 29 L N 2.118 123.377 121.223 0.061 0.000 2.433 29 L HA 0.208 4.554 4.340 0.010 0.000 0.284 29 L C 0.203 177.155 176.870 0.136 0.000 1.120 29 L CA -0.072 54.794 54.840 0.044 0.000 0.879 29 L CB 0.334 42.291 42.059 -0.171 0.000 1.232 29 L HN 0.166 nan 8.230 nan 0.000 0.454 30 D N 4.189 124.661 120.400 0.120 0.000 2.411 30 D HA 0.018 4.664 4.640 0.010 0.000 0.225 30 D C 0.582 176.987 176.300 0.174 0.000 1.156 30 D CA -0.086 53.993 54.000 0.132 0.000 0.874 30 D CB 0.988 41.839 40.800 0.086 0.000 1.034 30 D HN 0.615 nan 8.370 nan 0.000 0.502 31 D N 2.737 123.281 120.400 0.240 0.000 2.097 31 D HA -0.157 4.489 4.640 0.010 0.000 0.195 31 D C 1.693 178.110 176.300 0.196 0.000 0.989 31 D CA 0.813 55.017 54.000 0.339 0.000 0.827 31 D CB 0.571 41.602 40.800 0.385 0.000 0.966 31 D HN 0.373 nan 8.370 nan 0.000 0.456 32 K N 0.855 121.295 120.400 0.066 0.000 2.020 32 K HA -0.128 4.198 4.320 0.010 0.000 0.212 32 K C 2.092 178.717 176.600 0.041 0.000 1.050 32 K CA 1.037 57.322 56.287 -0.002 0.000 0.929 32 K CB -0.368 32.124 32.500 -0.012 0.000 0.714 32 K HN 0.055 nan 8.250 nan 0.000 0.443 33 A N 0.528 123.387 122.820 0.065 0.000 1.929 33 A HA -0.095 4.231 4.320 0.010 0.000 0.216 33 A C 0.240 177.879 177.584 0.091 0.000 1.176 33 A CA 0.921 52.995 52.037 0.062 0.000 0.628 33 A CB -0.008 19.021 19.000 0.048 0.000 0.816 33 A HN 0.478 nan 8.150 nan 0.000 0.444 34 E N -0.287 119.993 120.200 0.133 0.000 2.386 34 E HA -0.120 4.236 4.350 0.010 0.000 0.263 34 E C -0.324 176.348 176.600 0.119 0.000 1.080 34 E CA 0.635 57.127 56.400 0.153 0.000 0.761 34 E CB -2.415 27.382 29.700 0.162 0.000 1.311 34 E HN 0.833 nan 8.360 nan 0.000 0.396 35 T N -2.063 112.561 114.554 0.116 0.000 2.894 35 T HA 0.766 5.122 4.350 0.010 0.000 0.309 35 T C -0.468 174.326 174.700 0.157 0.000 1.208 35 T CA -0.972 61.188 62.100 0.099 0.000 1.016 35 T CB 1.918 70.792 68.868 0.010 0.000 1.192 35 T HN 0.247 nan 8.240 nan 0.000 0.491 36 F N -0.720 119.150 119.950 -0.132 0.000 2.679 36 F HA 0.910 5.442 4.527 0.010 0.000 0.341 36 F C -0.956 174.692 175.800 -0.254 0.000 1.095 36 F CA -1.643 56.235 58.000 -0.202 0.000 1.004 36 F CB 1.376 40.222 39.000 -0.256 0.000 1.388 36 F HN 0.647 nan 8.300 nan 0.000 0.505 37 K N 1.484 121.627 120.400 -0.429 0.000 2.463 37 K HA 0.643 4.969 4.320 0.010 0.000 0.255 37 K C -1.743 174.360 176.600 -0.827 0.000 0.942 37 K CA -0.920 54.932 56.287 -0.724 0.000 0.814 37 K CB 2.532 34.531 32.500 -0.835 0.000 1.122 37 K HN 0.644 nan 8.250 nan 0.000 0.425 38 V N 2.606 122.182 119.914 -0.562 0.000 2.715 38 V HA 0.486 4.612 4.120 0.010 0.000 0.310 38 V C -1.406 174.503 176.094 -0.308 0.000 1.054 38 V CA -0.620 61.474 62.300 -0.343 0.000 0.928 38 V CB 1.917 33.644 31.823 -0.159 0.000 1.007 38 V HN 0.789 nan 8.190 nan 0.000 0.437 39 N N 4.240 122.789 118.700 -0.252 0.000 2.531 39 N HA 0.783 5.529 4.740 0.010 0.000 0.268 39 N C -0.680 174.532 175.510 -0.498 0.000 1.023 39 N CA 0.313 53.150 53.050 -0.354 0.000 0.896 39 N CB 1.634 40.055 38.487 -0.111 0.000 1.233 39 N HN 1.012 nan 8.380 nan 0.000 0.512 40 A N 1.927 124.197 122.820 -0.918 0.000 2.475 40 A HA 0.769 5.095 4.320 0.010 0.000 0.281 40 A C -1.422 175.913 177.584 -0.414 0.000 1.263 40 A CA -0.467 51.200 52.037 -0.616 0.000 0.776 40 A CB 0.644 19.441 19.000 -0.339 0.000 1.347 40 A HN 0.391 nan 8.150 nan 0.000 0.443 41 F N -0.041 119.979 119.950 0.116 0.000 2.420 41 F HA 0.566 5.099 4.527 0.010 0.000 0.342 41 F C -0.099 175.979 175.800 0.464 0.000 1.113 41 F CA -1.091 57.061 58.000 0.254 0.000 1.059 41 F CB 1.682 40.817 39.000 0.225 0.000 1.128 41 F HN 0.297 nan 8.300 nan 0.000 0.475 42 L N 2.997 124.645 121.223 0.709 0.000 2.282 42 L HA 0.493 4.839 4.340 0.010 0.000 0.288 42 L C -0.357 176.704 176.870 0.319 0.000 1.033 42 L CA -0.077 55.049 54.840 0.477 0.000 0.807 42 L CB 1.070 43.373 42.059 0.406 0.000 1.209 42 L HN 0.456 nan 8.230 nan 0.000 0.423 43 S N 6.229 122.091 115.700 0.271 0.000 2.566 43 S HA 0.649 5.125 4.470 0.010 0.000 0.324 43 S C -0.471 174.294 174.600 0.276 0.000 1.081 43 S CA -0.500 57.835 58.200 0.225 0.000 1.105 43 S CB 0.568 63.864 63.200 0.161 0.000 0.981 43 S HN 0.477 nan 8.310 nan 0.000 0.464 44 L N 2.904 124.370 121.223 0.405 0.000 2.331 44 L HA 0.792 5.138 4.340 0.010 0.000 0.275 44 L C 0.127 177.278 176.870 0.469 0.000 1.022 44 L CA -0.547 54.534 54.840 0.402 0.000 0.812 44 L CB 1.806 44.074 42.059 0.348 0.000 1.257 44 L HN 0.691 nan 8.230 nan 0.000 0.435 45 S N 1.389 117.363 115.700 0.457 0.000 2.603 45 S HA 0.682 5.158 4.470 0.010 0.000 0.274 45 S C -1.506 173.368 174.600 0.457 0.000 1.168 45 S CA -0.781 57.632 58.200 0.355 0.000 0.963 45 S CB 1.014 64.298 63.200 0.140 0.000 1.078 45 S HN 0.700 nan 8.310 nan 0.000 0.477 46 W N 2.153 123.497 121.300 0.075 0.000 3.083 46 W HA 0.718 5.384 4.660 0.010 0.000 0.333 46 W C -1.214 175.333 176.519 0.048 0.000 1.217 46 W CA -1.167 56.220 57.345 0.070 0.000 1.170 46 W CB 0.982 30.514 29.460 0.119 0.000 1.437 46 W HN 0.807 nan 8.180 nan 0.000 0.557 47 K N 1.877 122.323 120.400 0.076 0.000 2.262 47 K HA 0.246 4.572 4.320 0.010 0.000 0.282 47 K C -0.946 175.669 176.600 0.024 0.000 1.066 47 K CA -0.318 55.939 56.287 -0.049 0.000 0.901 47 K CB 1.462 33.947 32.500 -0.024 0.000 1.089 47 K HN 0.462 nan 8.250 nan 0.000 0.476 48 D N 4.650 124.999 120.400 -0.084 0.000 2.514 48 D HA 0.100 4.746 4.640 0.010 0.000 0.267 48 D C 1.122 177.381 176.300 -0.069 0.000 1.165 48 D CA -0.758 53.240 54.000 -0.004 0.000 0.958 48 D CB 0.599 41.449 40.800 0.084 0.000 0.992 48 D HN 0.690 nan 8.370 nan 0.000 0.506 49 R N 1.967 122.429 120.500 -0.063 0.000 2.133 49 R HA -0.184 4.162 4.340 0.010 0.000 0.247 49 R C 1.751 178.014 176.300 -0.062 0.000 1.151 49 R CA 0.657 56.713 56.100 -0.073 0.000 0.971 49 R CB -0.460 29.807 30.300 -0.056 0.000 0.866 49 R HN 0.178 nan 8.270 nan 0.000 0.447 50 R N 1.892 122.363 120.500 -0.049 0.000 2.438 50 R HA -0.112 4.234 4.340 0.010 0.000 0.227 50 R C 0.694 176.981 176.300 -0.022 0.000 1.153 50 R CA 1.282 57.361 56.100 -0.035 0.000 1.059 50 R CB -0.242 30.033 30.300 -0.041 0.000 0.831 50 R HN 0.617 nan 8.270 nan 0.000 0.487 51 L N -4.598 116.602 121.223 -0.038 0.000 3.449 51 L HA 0.552 4.898 4.340 0.010 0.000 0.347 51 L C -0.287 176.556 176.870 -0.046 0.000 1.333 51 L CA -0.771 54.066 54.840 -0.005 0.000 0.905 51 L CB 0.355 42.405 42.059 -0.015 0.000 1.348 51 L HN -0.131 nan 8.230 nan 0.000 0.611 52 A N 1.315 124.076 122.820 -0.099 0.000 2.445 52 A HA 0.537 4.863 4.320 0.010 0.000 0.242 52 A C -0.061 177.506 177.584 -0.029 0.000 1.075 52 A CA 0.286 52.204 52.037 -0.198 0.000 0.777 52 A CB -0.018 18.899 19.000 -0.140 0.000 1.013 52 A HN 0.695 nan 8.150 nan 0.000 0.493 53 F N -0.113 119.851 119.950 0.022 0.000 2.520 53 F HA 0.391 4.923 4.527 0.010 0.000 0.371 53 F C -0.326 175.484 175.800 0.015 0.000 1.540 53 F CA -1.955 56.061 58.000 0.027 0.000 1.091 53 F CB -1.476 37.551 39.000 0.046 0.000 1.488 53 F HN 0.636 nan 8.300 nan 0.000 0.538 54 D N -0.101 120.485 120.400 0.311 0.000 3.091 54 D HA -0.224 4.422 4.640 0.010 0.000 0.215 54 D C -2.038 174.368 176.300 0.178 0.000 1.214 54 D CA 0.409 54.522 54.000 0.189 0.000 0.870 54 D CB -0.814 40.054 40.800 0.114 0.000 0.874 54 D HN 0.297 nan 8.370 nan 0.000 0.393 55 P HA -0.297 nan 4.420 nan 0.000 0.214 55 P C 1.749 179.070 177.300 0.034 0.000 1.164 55 P CA 1.498 64.675 63.100 0.129 0.000 0.942 55 P CB 0.091 31.860 31.700 0.115 0.000 0.791 56 V N 0.161 120.096 119.914 0.035 0.000 2.307 56 V HA -0.208 3.918 4.120 0.010 0.000 0.245 56 V C 2.554 178.650 176.094 0.003 0.000 1.045 56 V CA 1.764 64.071 62.300 0.013 0.000 1.024 56 V CB -1.213 30.620 31.823 0.016 0.000 0.651 56 V HN 0.029 nan 8.190 nan 0.000 0.449 57 R N 1.320 121.830 120.500 0.016 0.000 2.185 57 R HA -0.102 4.244 4.340 0.010 0.000 0.247 57 R C 1.043 177.337 176.300 -0.009 0.000 1.159 57 R CA 1.550 57.656 56.100 0.010 0.000 0.988 57 R CB -0.650 29.666 30.300 0.027 0.000 0.871 57 R HN 0.741 nan 8.270 nan 0.000 0.458 58 S N -3.371 112.311 115.700 -0.031 0.000 2.615 58 S HA 0.484 4.960 4.470 0.010 0.000 0.268 58 S C 0.433 174.961 174.600 -0.120 0.000 1.146 58 S CA -0.152 58.010 58.200 -0.063 0.000 0.818 58 S CB 1.337 64.501 63.200 -0.058 0.000 1.111 58 S HN 0.385 nan 8.310 nan 0.000 0.465 59 G N 0.660 109.381 108.800 -0.132 0.000 2.632 59 G HA2 -0.104 3.862 3.960 0.010 0.000 0.322 59 G HA3 -0.104 3.862 3.960 0.010 0.000 0.322 59 G C 0.583 175.382 174.900 -0.167 0.000 1.326 59 G CA 2.110 47.105 45.100 -0.175 0.000 0.986 59 G HN 2.217 nan 8.290 nan 0.000 0.541 60 V N -3.240 116.538 119.914 -0.226 0.000 3.271 60 V HA 0.784 4.910 4.120 0.010 0.000 0.305 60 V C 1.819 177.821 176.094 -0.153 0.000 1.303 60 V CA 0.677 62.885 62.300 -0.153 0.000 1.038 60 V CB 1.087 32.842 31.823 -0.113 0.000 1.197 60 V HN 1.082 nan 8.190 nan 0.000 0.478 61 R N -0.506 119.963 120.500 -0.052 0.000 2.073 61 R HA 0.094 4.440 4.340 0.010 0.000 0.234 61 R C -0.067 176.323 176.300 0.149 0.000 1.134 61 R CA 1.898 58.025 56.100 0.044 0.000 0.952 61 R CB -0.015 30.306 30.300 0.036 0.000 0.850 61 R HN 0.650 nan 8.270 nan 0.000 0.433 62 V N 0.849 120.809 119.914 0.077 0.000 2.841 62 V HA 0.260 4.386 4.120 0.010 0.000 0.310 62 V C -1.209 174.901 176.094 0.026 0.000 1.090 62 V CA -1.055 61.370 62.300 0.209 0.000 0.930 62 V CB 1.871 33.775 31.823 0.135 0.000 1.014 62 V HN 0.062 nan 8.190 nan 0.000 0.425 63 K N 1.696 122.196 120.400 0.166 0.000 2.235 63 K HA 0.589 4.915 4.320 0.010 0.000 0.266 63 K C -0.393 176.197 176.600 -0.016 0.000 0.980 63 K CA -0.012 56.248 56.287 -0.045 0.000 0.849 63 K CB 1.609 34.037 32.500 -0.120 0.000 1.098 63 K HN 0.738 nan 8.250 nan 0.000 0.445 64 T N 4.127 118.585 114.554 -0.161 0.000 2.845 64 T HA 0.399 4.755 4.350 0.010 0.000 0.288 64 T C -1.020 173.526 174.700 -0.256 0.000 0.980 64 T CA 0.058 62.097 62.100 -0.101 0.000 1.071 64 T CB 0.070 68.897 68.868 -0.068 0.000 0.941 64 T HN 0.379 nan 8.240 nan 0.000 0.487 65 Y N 1.117 121.456 120.300 0.064 0.000 2.598 65 Y HA 0.531 5.087 4.550 0.010 0.000 0.340 65 Y C 0.347 176.294 175.900 0.079 0.000 1.038 65 Y CA -1.178 56.968 58.100 0.076 0.000 1.100 65 Y CB 1.587 40.108 38.460 0.101 0.000 1.281 65 Y HN 0.469 nan 8.280 nan 0.000 0.488 66 E N 1.986 122.352 120.200 0.276 0.000 2.242 66 E HA 0.326 4.682 4.350 0.010 0.000 0.275 66 E C -2.012 174.712 176.600 0.206 0.000 1.002 66 E CA -2.315 54.200 56.400 0.192 0.000 0.841 66 E CB 1.263 31.044 29.700 0.135 0.000 1.109 66 E HN 0.203 nan 8.360 nan 0.000 0.394 67 P HA -0.223 nan 4.420 nan 0.000 0.218 67 P C 0.274 177.641 177.300 0.112 0.000 1.146 67 P CA 1.200 64.398 63.100 0.163 0.000 0.820 67 P CB 0.283 32.075 31.700 0.154 0.000 0.778 68 E N -0.260 120.004 120.200 0.108 0.000 2.028 68 E HA -0.114 4.242 4.350 0.010 0.000 0.190 68 E C 2.048 178.704 176.600 0.093 0.000 0.984 68 E CA 1.303 57.754 56.400 0.085 0.000 0.800 68 E CB -1.551 28.197 29.700 0.080 0.000 0.758 68 E HN 0.142 nan 8.360 nan 0.000 0.448 69 A N 3.029 125.924 122.820 0.125 0.000 1.885 69 A HA -0.182 4.144 4.320 0.010 0.000 0.215 69 A C 1.293 178.906 177.584 0.049 0.000 1.255 69 A CA 1.210 53.318 52.037 0.117 0.000 0.692 69 A CB -1.044 18.098 19.000 0.237 0.000 0.842 69 A HN 0.201 nan 8.150 nan 0.000 0.465 70 I N -2.018 118.537 120.570 -0.024 0.000 3.094 70 I HA -0.073 4.103 4.170 0.010 0.000 0.291 70 I C 0.386 176.609 176.117 0.178 0.000 1.250 70 I CA -0.555 60.758 61.300 0.021 0.000 1.401 70 I CB -0.792 37.233 38.000 0.042 0.000 1.343 70 I HN 0.645 nan 8.210 nan 0.000 0.599 71 W N 6.072 127.402 121.300 0.050 0.000 2.322 71 W HA 0.475 5.141 4.660 0.010 0.000 0.307 71 W C -0.687 175.873 176.519 0.070 0.000 1.220 71 W CA -0.510 56.857 57.345 0.037 0.000 1.210 71 W CB 0.547 30.017 29.460 0.017 0.000 1.223 71 W HN 0.209 nan 8.180 nan 0.000 0.511 72 I N 8.264 128.449 120.570 -0.642 0.000 2.493 72 I HA 0.331 4.507 4.170 0.010 0.000 0.298 72 I C -1.973 173.076 176.117 -1.781 0.000 0.998 72 I CA -2.538 58.187 61.300 -0.959 0.000 1.137 72 I CB 1.232 38.898 38.000 -0.556 0.000 1.310 72 I HN 0.291 nan 8.210 nan 0.000 0.445 73 P HA 0.183 nan 4.420 nan 0.000 0.271 73 P C -0.680 176.143 177.300 -0.795 0.000 1.216 73 P CA -0.225 62.073 63.100 -1.337 0.000 0.771 73 P CB 0.469 31.598 31.700 -0.952 0.000 0.864 74 E N 2.533 122.406 120.200 -0.546 0.000 2.003 74 E HA 0.176 4.532 4.350 0.010 0.000 0.279 74 E C -0.285 176.169 176.600 -0.244 0.000 1.132 74 E CA -0.193 56.003 56.400 -0.341 0.000 0.888 74 E CB 0.099 29.657 29.700 -0.238 0.000 1.056 74 E HN 0.277 nan 8.360 nan 0.000 0.399 75 I N 4.345 124.780 120.570 -0.226 0.000 2.328 75 I HA 0.268 4.444 4.170 0.010 0.000 0.287 75 I C 0.316 176.387 176.117 -0.078 0.000 1.012 75 I CA -0.372 60.833 61.300 -0.157 0.000 1.195 75 I CB 0.881 38.779 38.000 -0.170 0.000 1.350 75 I HN 0.336 nan 8.210 nan 0.000 0.464 76 R N 4.788 125.254 120.500 -0.057 0.000 2.604 76 R HA 0.574 4.920 4.340 0.010 0.000 0.287 76 R C -0.990 175.332 176.300 0.036 0.000 0.970 76 R CA -0.714 55.400 56.100 0.024 0.000 0.946 76 R CB 1.656 31.958 30.300 0.002 0.000 1.127 76 R HN 0.177 nan 8.270 nan 0.000 0.473 77 F N 0.742 120.642 119.950 -0.083 0.000 2.384 77 F HA 0.104 4.637 4.527 0.010 0.000 0.338 77 F C 1.381 177.182 175.800 0.001 0.000 1.103 77 F CA -0.427 57.542 58.000 -0.053 0.000 1.157 77 F CB 1.201 40.139 39.000 -0.105 0.000 1.167 77 F HN 0.239 nan 8.300 nan 0.000 0.529 78 V N 1.812 121.845 119.914 0.198 0.000 2.341 78 V HA -0.181 3.945 4.120 0.010 0.000 0.240 78 V C 0.875 177.063 176.094 0.157 0.000 1.035 78 V CA 1.302 63.686 62.300 0.140 0.000 1.033 78 V CB -0.663 31.223 31.823 0.106 0.000 0.678 78 V HN 0.795 nan 8.190 nan 0.000 0.464 79 N N 0.818 119.672 118.700 0.257 0.000 3.303 79 N HA 0.307 5.053 4.740 0.010 0.000 0.304 79 N C -0.822 174.762 175.510 0.123 0.000 1.302 79 N CA -0.125 53.048 53.050 0.205 0.000 1.213 79 N CB 0.452 39.124 38.487 0.308 0.000 1.481 79 N HN 0.243 nan 8.380 nan 0.000 0.546 80 V N 0.536 120.498 119.914 0.081 0.000 2.864 80 V HA 0.173 4.299 4.120 0.010 0.000 0.314 80 V C 0.865 176.954 176.094 -0.009 0.000 1.073 80 V CA -0.778 61.527 62.300 0.008 0.000 0.956 80 V CB 2.142 33.962 31.823 -0.006 0.000 1.023 80 V HN 0.417 nan 8.190 nan 0.000 0.435 81 E N 1.956 122.131 120.200 -0.040 0.000 2.011 81 E HA -0.020 4.335 4.350 0.010 0.000 0.191 81 E C 0.059 176.642 176.600 -0.027 0.000 0.980 81 E CA 1.020 57.402 56.400 -0.030 0.000 0.814 81 E CB 0.175 29.849 29.700 -0.042 0.000 0.775 81 E HN 0.745 nan 8.360 nan 0.000 0.454 82 N N -0.262 118.414 118.700 -0.040 0.000 2.671 82 N HA 0.400 5.146 4.740 0.010 0.000 0.303 82 N C -0.842 174.643 175.510 -0.042 0.000 1.277 82 N CA -0.466 52.564 53.050 -0.034 0.000 0.933 82 N CB 0.859 39.326 38.487 -0.033 0.000 1.190 82 N HN 0.061 nan 8.380 nan 0.000 0.600 83 A N 0.793 123.593 122.820 -0.033 0.000 2.484 83 A HA 0.106 4.432 4.320 0.010 0.000 0.268 83 A C -0.079 177.469 177.584 -0.061 0.000 1.114 83 A CA -0.244 51.771 52.037 -0.036 0.000 0.780 83 A CB -0.481 18.506 19.000 -0.020 0.000 1.061 83 A HN 0.672 nan 8.150 nan 0.000 0.505 84 R N 2.716 123.148 120.500 -0.114 0.000 2.820 84 R HA -0.129 4.217 4.340 0.010 0.000 0.244 84 R C -0.803 175.462 176.300 -0.057 0.000 0.843 84 R CA 0.416 56.410 56.100 -0.177 0.000 1.065 84 R CB -0.011 30.099 30.300 -0.317 0.000 0.915 84 R HN 0.618 nan 8.270 nan 0.000 0.407 85 D N 2.223 122.612 120.400 -0.017 0.000 2.467 85 D HA 0.385 5.031 4.640 0.010 0.000 0.220 85 D C -0.903 175.440 176.300 0.072 0.000 1.103 85 D CA -0.151 53.861 54.000 0.020 0.000 0.886 85 D CB 1.167 41.968 40.800 0.002 0.000 1.025 85 D HN 0.635 nan 8.370 nan 0.000 0.514 86 A N 3.313 126.187 122.820 0.091 0.000 2.380 86 A HA 0.636 4.962 4.320 0.010 0.000 0.315 86 A C -0.913 176.737 177.584 0.110 0.000 1.101 86 A CA -0.760 51.362 52.037 0.142 0.000 0.771 86 A CB 1.485 20.605 19.000 0.200 0.000 1.287 86 A HN 0.381 nan 8.150 nan 0.000 0.436 87 D N 0.806 121.275 120.400 0.114 0.000 2.629 87 D HA 0.439 5.085 4.640 0.010 0.000 0.250 87 D C -0.565 175.784 176.300 0.082 0.000 1.126 87 D CA -0.116 53.936 54.000 0.086 0.000 0.852 87 D CB 1.923 42.763 40.800 0.066 0.000 1.335 87 D HN 0.206 nan 8.370 nan 0.000 0.518 88 V N 2.386 122.337 119.914 0.062 0.000 2.555 88 V HA 0.066 4.192 4.120 0.010 0.000 0.286 88 V C 1.324 177.405 176.094 -0.022 0.000 1.044 88 V CA -0.158 62.139 62.300 -0.005 0.000 1.026 88 V CB 1.564 33.413 31.823 0.042 0.000 0.981 88 V HN 0.423 nan 8.190 nan 0.000 0.480 89 V N 2.539 122.400 119.914 -0.087 0.000 2.922 89 V HA 0.235 4.361 4.120 0.010 0.000 0.242 89 V C 0.160 176.209 176.094 -0.076 0.000 1.094 89 V CA 1.106 63.374 62.300 -0.054 0.000 1.106 89 V CB 0.505 32.300 31.823 -0.047 0.000 0.799 89 V HN 1.043 nan 8.190 nan 0.000 0.474 90 D N -1.310 119.016 120.400 -0.123 0.000 2.747 90 D HA 0.337 4.983 4.640 0.010 0.000 0.218 90 D C -1.363 174.912 176.300 -0.041 0.000 1.230 90 D CA -0.287 53.673 54.000 -0.066 0.000 0.774 90 D CB 1.319 42.079 40.800 -0.067 0.000 1.667 90 D HN 0.071 nan 8.370 nan 0.000 0.499 91 I N 1.380 121.987 120.570 0.060 0.000 2.404 91 I HA 0.535 4.711 4.170 0.010 0.000 0.293 91 I C -0.305 175.891 176.117 0.132 0.000 0.992 91 I CA -0.773 60.612 61.300 0.141 0.000 1.149 91 I CB 1.973 40.126 38.000 0.256 0.000 1.315 91 I HN 0.125 nan 8.210 nan 0.000 0.446 92 S N 4.680 120.441 115.700 0.101 0.000 2.789 92 S HA 0.383 4.859 4.470 0.010 0.000 0.286 92 S C -0.369 174.283 174.600 0.088 0.000 1.153 92 S CA -0.502 57.757 58.200 0.098 0.000 1.084 92 S CB 1.670 64.897 63.200 0.045 0.000 1.036 92 S HN 0.324 nan 8.310 nan 0.000 0.484 93 V N 3.055 123.087 119.914 0.196 0.000 2.530 93 V HA 0.415 4.541 4.120 0.010 0.000 0.282 93 V C 0.817 176.961 176.094 0.085 0.000 1.048 93 V CA -0.346 62.025 62.300 0.118 0.000 0.997 93 V CB 1.510 33.477 31.823 0.241 0.000 0.987 93 V HN 0.768 nan 8.190 nan 0.000 0.477 94 S N 5.061 120.685 115.700 -0.127 0.000 2.632 94 S HA 0.374 4.850 4.470 0.010 0.000 0.271 94 S C -1.429 172.804 174.600 -0.612 0.000 1.260 94 S CA -1.318 56.775 58.200 -0.178 0.000 1.010 94 S CB 1.432 64.552 63.200 -0.134 0.000 0.965 94 S HN 0.601 nan 8.310 nan 0.000 0.534 95 P HA -0.132 nan 4.420 nan 0.000 0.215 95 P C 0.691 177.666 177.300 -0.541 0.000 1.157 95 P CA 1.288 63.880 63.100 -0.848 0.000 0.874 95 P CB -0.151 31.473 31.700 -0.127 0.000 0.790 96 D N -1.387 118.836 120.400 -0.294 0.000 2.403 96 D HA -0.018 4.628 4.640 0.010 0.000 0.227 96 D C 1.228 177.402 176.300 -0.211 0.000 0.995 96 D CA 1.100 54.982 54.000 -0.197 0.000 0.928 96 D CB -1.228 39.498 40.800 -0.124 0.000 0.887 96 D HN 0.301 nan 8.370 nan 0.000 0.529 97 G N -1.200 107.419 108.800 -0.303 0.000 2.140 97 G HA2 -0.217 3.748 3.960 0.010 0.000 0.211 97 G HA3 -0.217 3.748 3.960 0.010 0.000 0.211 97 G C 0.065 174.817 174.900 -0.247 0.000 1.013 97 G CA 0.077 45.024 45.100 -0.254 0.000 0.705 97 G HN 0.465 nan 8.290 nan 0.000 0.508 98 T N 0.856 115.258 114.554 -0.254 0.000 2.744 98 T HA 0.527 4.883 4.350 0.010 0.000 0.291 98 T C 0.578 175.086 174.700 -0.320 0.000 0.957 98 T CA -0.166 61.782 62.100 -0.254 0.000 1.002 98 T CB 1.476 70.247 68.868 -0.162 0.000 0.919 98 T HN 0.543 nan 8.240 nan 0.000 0.468 99 V N 5.609 125.193 119.914 -0.550 0.000 2.439 99 V HA 0.415 4.541 4.120 0.010 0.000 0.282 99 V C 0.047 175.888 176.094 -0.422 0.000 1.039 99 V CA -0.846 61.070 62.300 -0.639 0.000 0.913 99 V CB 1.549 32.563 31.823 -1.347 0.000 0.983 99 V HN 0.696 nan 8.190 nan 0.000 0.460 100 Q N 3.706 123.399 119.800 -0.178 0.000 2.425 100 Q HA 0.354 4.700 4.340 0.010 0.000 0.254 100 Q C -1.202 174.847 176.000 0.082 0.000 1.032 100 Q CA -0.368 55.420 55.803 -0.026 0.000 0.798 100 Q CB 2.132 30.858 28.738 -0.020 0.000 1.210 100 Q HN 0.814 nan 8.270 nan 0.000 0.491 101 Y N 2.917 123.256 120.300 0.064 0.000 2.352 101 Y HA 0.535 5.091 4.550 0.010 0.000 0.326 101 Y C -1.243 174.712 175.900 0.091 0.000 1.166 101 Y CA -1.002 57.184 58.100 0.142 0.000 1.182 101 Y CB 0.967 39.627 38.460 0.334 0.000 1.216 101 Y HN 0.519 nan 8.280 nan 0.000 0.474 102 L N 6.520 127.404 121.223 -0.565 0.000 2.596 102 L HA 0.333 4.679 4.340 0.010 0.000 0.265 102 L C -1.242 175.304 176.870 -0.540 0.000 0.962 102 L CA -0.294 54.271 54.840 -0.457 0.000 0.891 102 L CB 1.381 43.226 42.059 -0.357 0.000 1.248 102 L HN 0.813 nan 8.230 nan 0.000 0.410 103 E N 3.954 123.948 120.200 -0.343 0.000 2.243 103 E HA 0.598 4.954 4.350 0.010 0.000 0.260 103 E C -0.958 175.833 176.600 0.318 0.000 0.985 103 E CA -1.149 55.234 56.400 -0.028 0.000 0.858 103 E CB 1.900 31.667 29.700 0.111 0.000 1.210 103 E HN 0.496 nan 8.360 nan 0.000 0.411 104 R N 1.349 122.042 120.500 0.321 0.000 2.409 104 R HA 0.318 4.664 4.340 0.010 0.000 0.313 104 R C -1.347 175.064 176.300 0.185 0.000 0.953 104 R CA -0.587 55.687 56.100 0.290 0.000 0.849 104 R CB 0.663 31.063 30.300 0.167 0.000 1.171 104 R HN 0.557 nan 8.270 nan 0.000 0.458 105 F N 0.966 120.957 119.950 0.068 0.000 2.557 105 F HA 0.733 5.266 4.527 0.010 0.000 0.336 105 F C -0.621 175.137 175.800 -0.071 0.000 1.058 105 F CA -1.145 56.847 58.000 -0.014 0.000 0.988 105 F CB 1.693 40.661 39.000 -0.052 0.000 1.275 105 F HN 0.322 nan 8.300 nan 0.000 0.488 106 S N 0.866 116.555 115.700 -0.017 0.000 2.736 106 S HA 0.862 5.338 4.470 0.010 0.000 0.285 106 S C -1.141 173.438 174.600 -0.036 0.000 1.163 106 S CA -0.228 57.906 58.200 -0.110 0.000 1.025 106 S CB 0.714 63.870 63.200 -0.074 0.000 1.030 106 S HN 1.412 nan 8.310 nan 0.000 0.486 107 A N 3.061 125.830 122.820 -0.084 0.000 2.387 107 A HA 0.938 5.264 4.320 0.010 0.000 0.303 107 A C -0.179 177.251 177.584 -0.256 0.000 1.145 107 A CA -1.306 50.620 52.037 -0.185 0.000 0.801 107 A CB 1.303 20.108 19.000 -0.327 0.000 1.342 107 A HN 1.076 nan 8.150 nan 0.000 0.440 108 R N 0.679 121.032 120.500 -0.245 0.000 2.295 108 R HA 0.627 4.973 4.340 0.010 0.000 0.324 108 R C -1.467 174.633 176.300 -0.333 0.000 0.968 108 R CA -0.413 55.494 56.100 -0.322 0.000 0.837 108 R CB 0.924 31.096 30.300 -0.214 0.000 1.133 108 R HN 0.315 nan 8.270 nan 0.000 0.450 109 V N 4.599 124.172 119.914 -0.567 0.000 2.644 109 V HA 0.281 4.407 4.120 0.010 0.000 0.295 109 V C 0.263 176.222 176.094 -0.226 0.000 1.053 109 V CA -0.952 61.078 62.300 -0.451 0.000 0.987 109 V CB 1.553 32.892 31.823 -0.806 0.000 1.006 109 V HN 0.732 nan 8.190 nan 0.000 0.472 110 L N 3.477 124.681 121.223 -0.031 0.000 2.335 110 L HA 0.513 4.859 4.340 0.010 0.000 0.268 110 L C -0.081 176.871 176.870 0.136 0.000 1.037 110 L CA 0.207 55.080 54.840 0.055 0.000 0.895 110 L CB 1.146 43.235 42.059 0.051 0.000 1.266 110 L HN 0.771 nan 8.230 nan 0.000 0.439 111 S N 5.918 121.723 115.700 0.174 0.000 2.473 111 S HA 0.629 5.105 4.470 0.010 0.000 0.307 111 S C -2.517 172.127 174.600 0.074 0.000 1.094 111 S CA -1.463 56.824 58.200 0.144 0.000 1.070 111 S CB 1.580 64.853 63.200 0.121 0.000 1.019 111 S HN 0.356 nan 8.310 nan 0.000 0.480 112 P HA 0.158 nan 4.420 nan 0.000 0.266 112 P C -0.984 176.285 177.300 -0.051 0.000 1.195 112 P CA -0.045 63.083 63.100 0.047 0.000 0.768 112 P CB 0.330 32.070 31.700 0.066 0.000 0.838 113 L N 1.769 122.942 121.223 -0.084 0.000 2.322 113 L HA 0.488 4.834 4.340 0.010 0.000 0.269 113 L C 0.489 177.135 176.870 -0.374 0.000 1.012 113 L CA -0.744 53.903 54.840 -0.323 0.000 0.815 113 L CB 1.264 42.996 42.059 -0.544 0.000 1.295 113 L HN 0.208 nan 8.230 nan 0.000 0.438 114 D N 0.410 120.575 120.400 -0.392 0.000 2.485 114 D HA 0.271 4.917 4.640 0.010 0.000 0.229 114 D C 0.204 176.405 176.300 -0.165 0.000 1.101 114 D CA -0.277 53.584 54.000 -0.232 0.000 0.906 114 D CB 0.517 41.196 40.800 -0.202 0.000 1.019 114 D HN 0.281 nan 8.370 nan 0.000 0.516 115 F N 1.647 121.801 119.950 0.340 0.000 2.802 115 F HA 0.151 4.684 4.527 0.010 0.000 0.300 115 F C 2.307 178.359 175.800 0.420 0.000 1.168 115 F CA -0.094 58.123 58.000 0.363 0.000 1.433 115 F CB 0.013 39.153 39.000 0.234 0.000 1.115 115 F HN 0.233 nan 8.300 nan 0.000 0.582 116 R N 0.679 121.448 120.500 0.448 0.000 2.140 116 R HA -0.181 4.165 4.340 0.010 0.000 0.250 116 R C 1.321 177.789 176.300 0.280 0.000 1.150 116 R CA 1.582 57.842 56.100 0.265 0.000 0.966 116 R CB -0.215 30.005 30.300 -0.133 0.000 0.869 116 R HN 0.256 nan 8.270 nan 0.000 0.445 117 R N -0.338 120.264 120.500 0.170 0.000 2.586 117 R HA 0.009 4.355 4.340 0.010 0.000 0.306 117 R C 0.579 177.113 176.300 0.390 0.000 1.079 117 R CA -0.234 55.955 56.100 0.147 0.000 1.083 117 R CB 0.063 30.136 30.300 -0.378 0.000 1.306 117 R HN 0.224 nan 8.270 nan 0.000 0.567 118 Y N 3.237 123.760 120.300 0.370 0.000 2.044 118 Y HA -0.343 4.213 4.550 0.010 0.000 0.212 118 Y C -1.143 174.823 175.900 0.110 0.000 1.239 118 Y CA 2.561 60.857 58.100 0.328 0.000 0.969 118 Y CB -1.682 36.997 38.460 0.366 0.000 0.768 118 Y HN 0.071 nan 8.280 nan 0.000 0.544 119 P HA -0.062 nan 4.420 nan 0.000 0.219 119 P C 0.126 176.806 177.300 -1.033 0.000 1.150 119 P CA 1.665 63.993 63.100 -1.286 0.000 0.814 119 P CB -0.203 30.741 31.700 -1.260 0.000 0.787 120 F N 1.368 121.272 119.950 -0.077 0.000 2.461 120 F HA 0.265 4.798 4.527 0.010 0.000 0.321 120 F C 0.485 176.276 175.800 -0.015 0.000 1.203 120 F CA -1.045 56.937 58.000 -0.030 0.000 1.238 120 F CB -0.158 38.884 39.000 0.069 0.000 1.528 120 F HN -0.098 nan 8.300 nan 0.000 0.554 121 D N -0.648 119.784 120.400 0.053 0.000 2.575 121 D HA 0.469 5.115 4.640 0.010 0.000 0.236 121 D C -0.773 175.593 176.300 0.111 0.000 1.075 121 D CA -0.598 53.440 54.000 0.063 0.000 0.860 121 D CB 2.102 42.967 40.800 0.108 0.000 1.475 121 D HN 0.004 nan 8.370 nan 0.000 0.474 122 S N 0.625 116.375 115.700 0.083 0.000 2.578 122 S HA 0.509 4.985 4.470 0.010 0.000 0.301 122 S C -0.597 174.036 174.600 0.055 0.000 1.091 122 S CA -0.761 57.511 58.200 0.121 0.000 1.032 122 S CB 1.705 64.945 63.200 0.066 0.000 1.064 122 S HN 0.370 nan 8.310 nan 0.000 0.508 123 Q N 1.117 120.933 119.800 0.028 0.000 2.413 123 Q HA 0.492 4.837 4.340 0.010 0.000 0.276 123 Q C -0.655 175.241 176.000 -0.173 0.000 1.099 123 Q CA -0.580 55.145 55.803 -0.130 0.000 0.814 123 Q CB 1.963 30.540 28.738 -0.268 0.000 1.379 123 Q HN 0.691 nan 8.270 nan 0.000 0.436 124 T N 1.034 115.451 114.554 -0.229 0.000 2.912 124 T HA 0.545 4.900 4.350 0.010 0.000 0.326 124 T C -0.266 174.148 174.700 -0.476 0.000 1.080 124 T CA -0.500 61.443 62.100 -0.262 0.000 1.000 124 T CB -0.329 68.450 68.868 -0.149 0.000 1.008 124 T HN 0.388 nan 8.240 nan 0.000 0.473 125 L N 4.808 125.764 121.223 -0.444 0.000 2.452 125 L HA 0.463 4.809 4.340 0.010 0.000 0.267 125 L C 0.539 177.241 176.870 -0.279 0.000 1.188 125 L CA -0.756 53.806 54.840 -0.463 0.000 0.821 125 L CB 0.355 41.980 42.059 -0.723 0.000 1.102 125 L HN 0.594 nan 8.230 nan 0.000 0.470 126 H N 2.735 121.799 119.070 -0.008 0.000 2.622 126 H HA 0.630 5.192 4.556 0.010 0.000 0.363 126 H C -0.573 174.706 175.328 -0.081 0.000 1.151 126 H CA -0.660 55.305 56.048 -0.139 0.000 1.184 126 H CB 2.161 31.705 29.762 -0.362 0.000 1.643 126 H HN 0.373 nan 8.280 nan 0.000 0.531 127 I N 2.289 122.852 120.570 -0.010 0.000 2.533 127 I HA 0.113 4.289 4.170 0.010 0.000 0.290 127 I C -0.266 175.755 176.117 -0.162 0.000 1.056 127 I CA -0.573 60.755 61.300 0.046 0.000 1.057 127 I CB 1.885 40.059 38.000 0.290 0.000 1.240 127 I HN 0.453 nan 8.210 nan 0.000 0.423 128 Y N 4.269 124.630 120.300 0.101 0.000 2.351 128 Y HA 0.345 4.901 4.550 0.010 0.000 0.291 128 Y C 0.238 176.071 175.900 -0.112 0.000 1.153 128 Y CA -0.044 58.069 58.100 0.022 0.000 1.193 128 Y CB 0.219 38.705 38.460 0.043 0.000 1.187 128 Y HN 0.303 nan 8.280 nan 0.000 0.524 129 L N 0.871 122.005 121.223 -0.148 0.000 2.827 129 L HA -0.200 4.146 4.340 0.010 0.000 0.637 129 L C -0.654 176.188 176.870 -0.047 0.000 1.007 129 L CA 0.159 54.849 54.840 -0.250 0.000 1.336 129 L CB -1.649 40.244 42.059 -0.277 0.000 1.826 129 L HN 0.187 nan 8.230 nan 0.000 0.871 130 I N -0.141 120.404 120.570 -0.041 0.000 3.062 130 I HA 0.925 5.101 4.170 0.010 0.000 0.316 130 I C 0.212 176.305 176.117 -0.040 0.000 1.041 130 I CA -1.184 60.109 61.300 -0.012 0.000 1.069 130 I CB 1.933 39.922 38.000 -0.018 0.000 1.300 130 I HN 0.212 nan 8.210 nan 0.000 0.518 131 V N 1.733 121.635 119.914 -0.020 0.000 2.969 131 V HA 0.500 4.626 4.120 0.010 0.000 0.304 131 V C -1.042 175.043 176.094 -0.015 0.000 1.192 131 V CA -0.498 61.778 62.300 -0.040 0.000 0.962 131 V CB 2.254 34.042 31.823 -0.058 0.000 1.045 131 V HN 0.870 nan 8.190 nan 0.000 0.428 132 R N 3.012 123.498 120.500 -0.023 0.000 2.668 132 R HA 0.789 5.135 4.340 0.010 0.000 0.279 132 R C -0.343 175.962 176.300 0.007 0.000 0.976 132 R CA -0.372 55.724 56.100 -0.006 0.000 0.978 132 R CB 2.102 32.393 30.300 -0.016 0.000 1.133 132 R HN 0.838 nan 8.270 nan 0.000 0.484 133 S N 0.304 116.012 115.700 0.015 0.000 2.745 133 S HA 0.437 4.913 4.470 0.010 0.000 0.292 133 S C 0.265 174.879 174.600 0.023 0.000 1.133 133 S CA -0.840 57.373 58.200 0.022 0.000 0.998 133 S CB 1.892 65.100 63.200 0.014 0.000 1.087 133 S HN 0.491 nan 8.310 nan 0.000 0.551 134 V N -0.142 119.785 119.914 0.021 0.000 4.478 134 V HA 0.220 4.346 4.120 0.010 0.000 0.161 134 V C 0.474 176.568 176.094 0.001 0.000 1.207 134 V CA 0.360 62.671 62.300 0.019 0.000 1.271 134 V CB -0.653 31.195 31.823 0.042 0.000 1.593 134 V HN 0.882 nan 8.190 nan 0.000 0.573 135 D N -0.449 119.943 120.400 -0.014 0.000 2.510 135 D HA 0.182 4.828 4.640 0.010 0.000 0.234 135 D C 0.358 176.634 176.300 -0.039 0.000 1.178 135 D CA 0.482 54.466 54.000 -0.026 0.000 0.816 135 D CB 0.521 41.301 40.800 -0.033 0.000 1.143 135 D HN 0.460 nan 8.370 nan 0.000 0.526 136 T N -0.146 114.381 114.554 -0.046 0.000 2.924 136 T HA 0.568 4.924 4.350 0.010 0.000 0.291 136 T C -0.329 174.356 174.700 -0.025 0.000 1.045 136 T CA -0.997 61.073 62.100 -0.050 0.000 1.015 136 T CB 2.013 70.827 68.868 -0.089 0.000 1.103 136 T HN -0.144 nan 8.240 nan 0.000 0.496 137 R N 1.733 122.222 120.500 -0.019 0.000 2.459 137 R HA 0.533 4.879 4.340 0.010 0.000 0.281 137 R C -0.630 175.671 176.300 0.001 0.000 1.050 137 R CA -0.659 55.438 56.100 -0.005 0.000 1.055 137 R CB 0.328 30.625 30.300 -0.006 0.000 1.045 137 R HN 0.621 nan 8.270 nan 0.000 0.495 138 N N 1.002 119.710 118.700 0.013 0.000 2.319 138 N HA 0.541 5.286 4.740 0.010 0.000 0.305 138 N C -0.609 174.908 175.510 0.013 0.000 1.103 138 N CA -0.523 52.538 53.050 0.019 0.000 0.815 138 N CB 1.952 40.456 38.487 0.029 0.000 1.288 138 N HN 0.346 nan 8.380 nan 0.000 0.493 139 I N 0.985 121.564 120.570 0.016 0.000 2.582 139 I HA 0.394 4.569 4.170 0.010 0.000 0.292 139 I C -0.347 175.781 176.117 0.019 0.000 1.066 139 I CA -1.233 60.073 61.300 0.011 0.000 1.053 139 I CB 1.932 39.935 38.000 0.005 0.000 1.241 139 I HN 0.266 nan 8.210 nan 0.000 0.421 140 V N 4.572 124.496 119.914 0.016 0.000 2.863 140 V HA 0.714 4.840 4.120 0.010 0.000 0.307 140 V C -0.388 175.724 176.094 0.029 0.000 1.061 140 V CA -0.584 61.732 62.300 0.027 0.000 1.024 140 V CB 2.003 33.842 31.823 0.026 0.000 1.049 140 V HN 0.681 nan 8.190 nan 0.000 0.471 141 L N 1.060 122.311 121.223 0.046 0.000 2.710 141 L HA 0.747 5.093 4.340 0.010 0.000 0.260 141 L C -0.349 176.552 176.870 0.051 0.000 0.993 141 L CA -0.690 54.168 54.840 0.031 0.000 0.877 141 L CB 2.029 44.099 42.059 0.019 0.000 1.461 141 L HN 1.027 nan 8.230 nan 0.000 0.413 142 A N 2.161 124.990 122.820 0.015 0.000 2.320 142 A HA 0.580 4.906 4.320 0.010 0.000 0.287 142 A C -0.641 176.970 177.584 0.045 0.000 1.181 142 A CA -0.276 51.780 52.037 0.031 0.000 0.831 142 A CB 0.718 19.665 19.000 -0.089 0.000 1.102 142 A HN 0.350 nan 8.150 nan 0.000 0.513 143 V N 4.268 124.234 119.914 0.086 0.000 2.304 143 V HA 0.081 4.207 4.120 0.010 0.000 0.262 143 V C 0.279 176.422 176.094 0.081 0.000 1.061 143 V CA -0.236 62.109 62.300 0.075 0.000 0.872 143 V CB 0.496 32.370 31.823 0.086 0.000 1.077 143 V HN 0.963 nan 8.190 nan 0.000 0.480 144 D N 3.350 123.781 120.400 0.050 0.000 2.271 144 D HA -0.160 4.486 4.640 0.010 0.000 0.207 144 D C 1.889 178.235 176.300 0.078 0.000 0.983 144 D CA 1.214 55.243 54.000 0.050 0.000 0.878 144 D CB 0.193 41.004 40.800 0.019 0.000 0.920 144 D HN 0.517 nan 8.370 nan 0.000 0.479 145 L N 0.005 121.271 121.223 0.073 0.000 2.291 145 L HA -0.093 4.253 4.340 0.010 0.000 0.214 145 L C 1.808 178.740 176.870 0.103 0.000 1.120 145 L CA 0.931 55.816 54.840 0.076 0.000 0.799 145 L CB -0.040 42.050 42.059 0.052 0.000 0.925 145 L HN -0.133 nan 8.230 nan 0.000 0.446 146 E N -0.617 119.658 120.200 0.125 0.000 2.474 146 E HA -0.053 4.303 4.350 0.010 0.000 0.195 146 E C 1.615 178.374 176.600 0.266 0.000 1.039 146 E CA 0.057 56.556 56.400 0.165 0.000 0.881 146 E CB 0.348 30.133 29.700 0.142 0.000 0.970 146 E HN 0.057 nan 8.360 nan 0.000 0.486 147 K N 0.752 121.301 120.400 0.249 0.000 2.374 147 K HA 0.031 4.357 4.320 0.010 0.000 0.202 147 K C 0.810 177.567 176.600 0.262 0.000 1.040 147 K CA 0.406 56.867 56.287 0.291 0.000 1.085 147 K CB 0.480 33.111 32.500 0.219 0.000 0.873 147 K HN 0.099 nan 8.250 nan 0.000 0.539 148 V N 0.115 120.195 119.914 0.277 0.000 3.485 148 V HA 0.059 4.184 4.120 0.010 0.000 0.273 148 V C 1.046 177.375 176.094 0.392 0.000 1.243 148 V CA 0.387 62.857 62.300 0.283 0.000 1.201 148 V CB -2.129 29.851 31.823 0.262 0.000 0.927 148 V HN 0.240 nan 8.190 nan 0.000 0.540 149 G N 1.201 110.288 108.800 0.478 0.000 2.280 149 G HA2 0.149 4.115 3.960 0.010 0.000 0.273 149 G HA3 0.149 4.115 3.960 0.010 0.000 0.273 149 G C -0.014 174.941 174.900 0.092 0.000 0.778 149 G CA 0.655 45.981 45.100 0.376 0.000 1.067 149 G HN 0.802 nan 8.290 nan 0.000 0.325 150 K N 2.026 122.065 120.400 -0.603 0.000 2.815 150 K HA -0.058 4.268 4.320 0.010 0.000 0.322 150 K C -0.655 175.690 176.600 -0.425 0.000 1.266 150 K CA -0.617 55.422 56.287 -0.415 0.000 1.076 150 K CB 0.112 32.571 32.500 -0.067 0.000 1.371 150 K HN 0.645 nan 8.250 nan 0.000 0.431 151 N N 1.302 119.794 118.700 -0.347 0.000 2.381 151 N HA 0.100 4.846 4.740 0.010 0.000 0.254 151 N C -0.286 175.209 175.510 -0.026 0.000 1.264 151 N CA -0.461 52.544 53.050 -0.075 0.000 0.942 151 N CB 0.606 39.074 38.487 -0.033 0.000 1.190 151 N HN 0.374 nan 8.380 nan 0.000 0.495 152 D N 0.801 121.213 120.400 0.020 0.000 2.519 152 D HA 0.081 4.727 4.640 0.010 0.000 0.238 152 D C -0.572 175.714 176.300 -0.023 0.000 1.192 152 D CA 0.517 54.520 54.000 0.005 0.000 0.835 152 D CB 0.118 40.931 40.800 0.021 0.000 0.975 152 D HN 0.420 nan 8.370 nan 0.000 0.490 153 D N -0.902 119.477 120.400 -0.035 0.000 2.490 153 D HA 0.003 4.649 4.640 0.010 0.000 0.246 153 D C 0.361 176.630 176.300 -0.052 0.000 1.196 153 D CA 0.014 53.977 54.000 -0.062 0.000 0.812 153 D CB 1.368 42.143 40.800 -0.043 0.000 1.191 153 D HN -0.004 nan 8.370 nan 0.000 0.531 154 V N 0.841 120.737 119.914 -0.030 0.000 2.557 154 V HA 0.078 4.204 4.120 0.010 0.000 0.301 154 V C 1.233 177.385 176.094 0.097 0.000 1.026 154 V CA 0.071 62.380 62.300 0.014 0.000 1.137 154 V CB 0.092 31.892 31.823 -0.038 0.000 0.917 154 V HN -0.023 nan 8.190 nan 0.000 0.484 155 F N 3.504 123.458 119.950 0.007 0.000 2.293 155 F HA 0.433 4.966 4.527 0.010 0.000 0.256 155 F C 0.974 176.807 175.800 0.056 0.000 1.142 155 F CA -0.219 57.801 58.000 0.034 0.000 1.041 155 F CB 0.316 39.345 39.000 0.049 0.000 1.070 155 F HN 0.538 nan 8.300 nan 0.000 0.570 156 L N 2.376 123.785 121.223 0.309 0.000 3.272 156 L HA -0.148 4.198 4.340 0.010 0.000 0.701 156 L C -0.264 176.705 176.870 0.165 0.000 1.155 156 L CA 0.612 55.532 54.840 0.133 0.000 1.249 156 L CB -2.107 40.009 42.059 0.095 0.000 1.796 156 L HN 0.547 nan 8.230 nan 0.000 0.896 157 T N -0.034 114.445 114.554 -0.125 0.000 2.905 157 T HA 0.445 4.801 4.350 0.010 0.000 0.299 157 T C 1.549 176.342 174.700 0.154 0.000 1.024 157 T CA 0.288 62.341 62.100 -0.079 0.000 1.151 157 T CB 1.046 69.739 68.868 -0.292 0.000 0.987 157 T HN 2.188 nan 8.240 nan 0.000 0.535 158 G N 1.604 110.469 108.800 0.107 0.000 2.148 158 G HA2 -0.208 3.758 3.960 0.010 0.000 0.254 158 G HA3 -0.208 3.758 3.960 0.010 0.000 0.254 158 G C -0.314 174.432 174.900 -0.256 0.000 0.981 158 G CA -0.027 45.051 45.100 -0.036 0.000 0.670 158 G HN 0.832 nan 8.290 nan 0.000 0.528 159 W N -0.199 121.120 121.300 0.031 0.000 3.032 159 W HA 0.620 5.286 4.660 0.010 0.000 0.335 159 W C -0.815 175.714 176.519 0.015 0.000 1.154 159 W CA -0.884 56.467 57.345 0.010 0.000 1.204 159 W CB 1.394 30.848 29.460 -0.011 0.000 1.416 159 W HN -0.078 nan 8.180 nan 0.000 0.521 160 D N 2.296 122.843 120.400 0.244 0.000 2.233 160 D HA 0.396 5.042 4.640 0.010 0.000 0.240 160 D C -0.350 176.040 176.300 0.150 0.000 1.074 160 D CA -0.285 53.803 54.000 0.147 0.000 0.838 160 D CB 1.467 42.314 40.800 0.079 0.000 1.124 160 D HN 0.166 nan 8.370 nan 0.000 0.475 161 I N 2.385 123.016 120.570 0.102 0.000 2.312 161 I HA 0.071 4.247 4.170 0.010 0.000 0.291 161 I C 1.290 177.438 176.117 0.051 0.000 1.031 161 I CA -0.272 61.062 61.300 0.058 0.000 1.293 161 I CB 1.246 39.264 38.000 0.030 0.000 1.403 161 I HN 0.220 nan 8.210 nan 0.000 0.484 162 E N 3.301 123.530 120.200 0.048 0.000 2.075 162 E HA 0.021 4.377 4.350 0.010 0.000 0.190 162 E C -0.074 176.558 176.600 0.053 0.000 0.969 162 E CA 0.719 57.148 56.400 0.048 0.000 0.815 162 E CB 0.375 30.102 29.700 0.045 0.000 0.776 162 E HN 0.723 nan 8.360 nan 0.000 0.457 163 S N -1.056 114.685 115.700 0.068 0.000 2.586 163 S HA 0.296 4.772 4.470 0.010 0.000 0.296 163 S C -1.275 173.433 174.600 0.180 0.000 1.120 163 S CA -0.888 57.370 58.200 0.097 0.000 0.927 163 S CB -0.321 62.916 63.200 0.061 0.000 1.114 163 S HN 0.142 nan 8.310 nan 0.000 0.453 164 F N 4.030 123.989 119.950 0.015 0.000 2.385 164 F HA 0.653 5.186 4.527 0.010 0.000 0.360 164 F C 0.462 176.298 175.800 0.060 0.000 1.122 164 F CA 0.137 58.162 58.000 0.042 0.000 1.090 164 F CB 1.134 40.164 39.000 0.049 0.000 1.150 164 F HN 1.011 nan 8.300 nan 0.000 0.472 165 T N 2.572 116.960 114.554 -0.277 0.000 2.804 165 T HA 0.879 5.235 4.350 0.010 0.000 0.290 165 T C -1.118 173.289 174.700 -0.487 0.000 1.099 165 T CA -0.942 60.962 62.100 -0.327 0.000 1.011 165 T CB 1.701 70.482 68.868 -0.146 0.000 1.291 165 T HN 0.752 nan 8.240 nan 0.000 0.523 166 A N 0.689 123.236 122.820 -0.455 0.000 2.422 166 A HA 0.682 5.008 4.320 0.010 0.000 0.302 166 A C -0.491 176.872 177.584 -0.369 0.000 1.041 166 A CA -0.822 50.841 52.037 -0.622 0.000 0.708 166 A CB 1.645 19.989 19.000 -1.093 0.000 1.257 166 A HN 0.974 nan 8.150 nan 0.000 0.414 167 V N 4.276 124.009 119.914 -0.302 0.000 2.403 167 V HA 0.056 4.182 4.120 0.010 0.000 0.265 167 V C 1.777 177.763 176.094 -0.180 0.000 1.034 167 V CA 0.606 62.795 62.300 -0.185 0.000 1.036 167 V CB 0.159 31.906 31.823 -0.127 0.000 1.032 167 V HN 1.004 nan 8.190 nan 0.000 0.478 168 V N 2.511 122.337 119.914 -0.147 0.000 2.515 168 V HA -0.028 4.098 4.120 0.010 0.000 0.250 168 V C 1.107 177.149 176.094 -0.087 0.000 1.058 168 V CA 0.973 63.202 62.300 -0.119 0.000 1.064 168 V CB -0.570 31.199 31.823 -0.091 0.000 0.675 168 V HN 0.678 nan 8.190 nan 0.000 0.461 169 K N 3.032 123.384 120.400 -0.080 0.000 2.310 169 K HA 0.375 4.701 4.320 0.010 0.000 0.290 169 K C -2.392 174.163 176.600 -0.076 0.000 1.077 169 K CA -1.666 54.578 56.287 -0.071 0.000 0.922 169 K CB 0.718 33.177 32.500 -0.069 0.000 1.057 169 K HN 0.392 nan 8.250 nan 0.000 0.479 170 P HA 0.050 nan 4.420 nan 0.000 0.272 170 P C -0.858 176.371 177.300 -0.118 0.000 1.223 170 P CA -0.391 62.669 63.100 -0.066 0.000 0.784 170 P CB 0.718 32.393 31.700 -0.042 0.000 0.923 171 A N 2.555 125.276 122.820 -0.165 0.000 2.260 171 A HA 0.395 4.721 4.320 0.010 0.000 0.314 171 A C -0.277 177.032 177.584 -0.458 0.000 1.257 171 A CA -0.532 51.297 52.037 -0.347 0.000 0.871 171 A CB -0.338 18.390 19.000 -0.453 0.000 1.166 171 A HN 0.440 nan 8.150 nan 0.000 0.522 172 N N 2.396 120.853 118.700 -0.405 0.000 2.609 172 N HA 0.494 5.240 4.740 0.010 0.000 0.234 172 N C -0.993 174.336 175.510 -0.303 0.000 1.001 172 N CA -0.076 52.816 53.050 -0.263 0.000 0.926 172 N CB 0.301 38.717 38.487 -0.119 0.000 1.130 172 N HN 0.487 nan 8.380 nan 0.000 0.510 173 F N 0.622 120.545 119.950 -0.045 0.000 2.378 173 F HA 0.578 5.111 4.527 0.010 0.000 0.319 173 F C 1.237 177.015 175.800 -0.035 0.000 1.155 173 F CA -1.177 56.797 58.000 -0.043 0.000 1.157 173 F CB 0.550 39.519 39.000 -0.051 0.000 1.252 173 F HN 0.247 nan 8.300 nan 0.000 0.550 174 A N 1.918 124.847 122.820 0.181 0.000 2.290 174 A HA 0.691 5.017 4.320 0.010 0.000 0.310 174 A C -1.402 176.238 177.584 0.094 0.000 1.202 174 A CA -0.490 51.610 52.037 0.104 0.000 0.837 174 A CB 0.771 19.804 19.000 0.055 0.000 1.139 174 A HN 0.676 nan 8.150 nan 0.000 0.509 175 L N 1.884 123.134 121.223 0.045 0.000 2.518 175 L HA 0.448 4.794 4.340 0.010 0.000 0.262 175 L C -0.242 176.619 176.870 -0.014 0.000 0.982 175 L CA 0.321 55.157 54.840 -0.007 0.000 0.873 175 L CB 0.247 42.266 42.059 -0.067 0.000 1.198 175 L HN 0.948 nan 8.230 nan 0.000 0.427 176 E N 3.455 123.648 120.200 -0.012 0.000 2.266 176 E HA -0.207 4.149 4.350 0.010 0.000 0.209 176 E C -0.584 176.012 176.600 -0.006 0.000 1.286 176 E CA 0.735 57.128 56.400 -0.012 0.000 0.677 176 E CB -0.780 28.908 29.700 -0.021 0.000 1.173 176 E HN 0.860 nan 8.360 nan 0.000 0.384 177 D N -0.158 120.242 120.400 -0.001 0.000 2.702 177 D HA -0.223 4.423 4.640 0.010 0.000 0.233 177 D C -0.053 176.248 176.300 0.002 0.000 1.164 177 D CA 1.606 55.606 54.000 0.001 0.000 0.638 177 D CB -0.241 40.558 40.800 -0.002 0.000 1.041 177 D HN 0.383 nan 8.370 nan 0.000 0.422 178 R N -0.616 119.887 120.500 0.006 0.000 2.644 178 R HA 0.299 4.645 4.340 0.010 0.000 0.257 178 R C -0.887 175.424 176.300 0.019 0.000 1.082 178 R CA -0.862 55.243 56.100 0.008 0.000 0.927 178 R CB 1.079 31.382 30.300 0.004 0.000 1.258 178 R HN 0.042 nan 8.270 nan 0.000 0.459 179 L N -0.389 120.848 121.223 0.024 0.000 2.343 179 L HA 0.633 4.979 4.340 0.010 0.000 0.275 179 L C -0.536 176.366 176.870 0.053 0.000 1.056 179 L CA 0.143 55.009 54.840 0.044 0.000 0.804 179 L CB 1.226 43.304 42.059 0.031 0.000 1.203 179 L HN 0.554 nan 8.230 nan 0.000 0.440 180 E N 1.176 121.438 120.200 0.103 0.000 2.277 180 E HA 0.545 4.901 4.350 0.010 0.000 0.266 180 E C -1.218 175.470 176.600 0.148 0.000 0.901 180 E CA -0.912 55.555 56.400 0.111 0.000 0.782 180 E CB 2.032 31.788 29.700 0.094 0.000 1.228 180 E HN 0.686 nan 8.360 nan 0.000 0.424 181 S N 1.525 117.283 115.700 0.096 0.000 2.498 181 S HA 0.277 4.753 4.470 0.010 0.000 0.317 181 S C -0.992 173.661 174.600 0.088 0.000 1.090 181 S CA -0.683 57.556 58.200 0.065 0.000 1.089 181 S CB 0.500 63.714 63.200 0.023 0.000 0.997 181 S HN 0.391 nan 8.310 nan 0.000 0.470 182 K N 5.308 125.777 120.400 0.114 0.000 2.270 182 K HA 0.596 4.922 4.320 0.010 0.000 0.255 182 K C -1.379 175.277 176.600 0.095 0.000 0.936 182 K CA -0.675 55.697 56.287 0.141 0.000 0.809 182 K CB 0.951 33.627 32.500 0.293 0.000 1.131 182 K HN 0.608 nan 8.250 nan 0.000 0.427 183 L N 1.978 123.280 121.223 0.133 0.000 2.333 183 L HA 0.347 4.693 4.340 0.010 0.000 0.269 183 L C -0.714 176.293 176.870 0.228 0.000 1.010 183 L CA -0.946 53.965 54.840 0.118 0.000 0.818 183 L CB 1.899 44.025 42.059 0.113 0.000 1.306 183 L HN 0.673 nan 8.230 nan 0.000 0.430 184 D N 1.048 121.506 120.400 0.096 0.000 2.464 184 D HA 0.230 4.876 4.640 0.010 0.000 0.243 184 D C -1.062 175.181 176.300 -0.096 0.000 1.104 184 D CA -0.275 53.768 54.000 0.071 0.000 0.883 184 D CB 0.407 41.243 40.800 0.060 0.000 1.050 184 D HN 0.086 nan 8.370 nan 0.000 0.524 185 Y N 1.652 121.906 120.300 -0.077 0.000 2.319 185 Y HA 0.310 4.866 4.550 0.010 0.000 0.328 185 Y C 0.751 176.708 175.900 0.094 0.000 1.133 185 Y CA 0.107 58.188 58.100 -0.031 0.000 1.265 185 Y CB 1.019 39.541 38.460 0.102 0.000 1.218 185 Y HN 0.187 nan 8.280 nan 0.000 0.508 186 Q N 3.217 123.136 119.800 0.198 0.000 2.290 186 Q HA 0.381 4.727 4.340 0.010 0.000 0.269 186 Q C -1.715 174.485 176.000 0.334 0.000 1.016 186 Q CA -1.053 54.901 55.803 0.253 0.000 0.754 186 Q CB 2.414 31.237 28.738 0.141 0.000 1.247 186 Q HN 0.431 nan 8.270 nan 0.000 0.451 187 L N 3.213 124.586 121.223 0.251 0.000 2.280 187 L HA 0.416 4.762 4.340 0.010 0.000 0.287 187 L C -0.868 175.973 176.870 -0.048 0.000 1.023 187 L CA -0.058 54.858 54.840 0.128 0.000 0.819 187 L CB 0.914 42.904 42.059 -0.114 0.000 1.212 187 L HN 0.487 nan 8.230 nan 0.000 0.420 188 R N 6.827 127.325 120.500 -0.004 0.000 2.265 188 R HA 0.589 4.935 4.340 0.010 0.000 0.328 188 R C -0.825 175.456 176.300 -0.033 0.000 0.969 188 R CA -0.524 55.554 56.100 -0.036 0.000 0.832 188 R CB 1.110 31.412 30.300 0.004 0.000 1.139 188 R HN 0.756 nan 8.270 nan 0.000 0.457 189 I N -0.872 119.662 120.570 -0.060 0.000 2.785 189 I HA 0.571 4.747 4.170 0.010 0.000 0.302 189 I C -0.168 176.069 176.117 0.200 0.000 1.069 189 I CA -0.887 60.436 61.300 0.037 0.000 1.045 189 I CB 2.414 40.352 38.000 -0.104 0.000 1.236 189 I HN 0.377 nan 8.210 nan 0.000 0.429 190 S N 3.468 119.350 115.700 0.302 0.000 2.500 190 S HA 0.579 5.055 4.470 0.010 0.000 0.301 190 S C -0.418 174.325 174.600 0.239 0.000 1.092 190 S CA -0.902 57.470 58.200 0.286 0.000 1.030 190 S CB 1.771 65.065 63.200 0.156 0.000 1.031 190 S HN 0.892 nan 8.310 nan 0.000 0.483 191 R N 1.899 122.371 120.500 -0.048 0.000 2.537 191 R HA 0.115 4.461 4.340 0.010 0.000 0.280 191 R C -0.037 176.026 176.300 -0.395 0.000 1.058 191 R CA 0.143 55.804 56.100 -0.732 0.000 1.057 191 R CB 0.244 29.951 30.300 -0.989 0.000 0.973 191 R HN 0.786 nan 8.270 nan 0.000 0.438 192 Q N 4.677 124.184 119.800 -0.489 0.000 2.837 192 Q HA 0.023 4.369 4.340 0.010 0.000 0.235 192 Q C -0.957 174.801 176.000 -0.404 0.000 1.348 192 Q CA -0.254 55.332 55.803 -0.362 0.000 0.990 192 Q CB -0.102 28.487 28.738 -0.249 0.000 1.570 192 Q HN 0.506 nan 8.270 nan 0.000 0.575 193 Y N -0.579 119.491 120.300 -0.382 0.000 2.497 193 Y HA 0.204 4.760 4.550 0.010 0.000 0.334 193 Y C 0.353 176.259 175.900 0.010 0.000 1.199 193 Y CA -0.312 57.494 58.100 -0.490 0.000 1.425 193 Y CB 0.341 38.465 38.460 -0.560 0.000 1.291 193 Y HN 0.513 nan 8.280 nan 0.000 0.562 194 F N 0.157 120.081 119.950 -0.043 0.000 1.771 194 F HA -0.209 4.324 4.527 0.010 0.000 0.252 194 F C 1.824 177.695 175.800 0.117 0.000 1.272 194 F CA 1.031 59.039 58.000 0.014 0.000 1.227 194 F CB -1.112 37.784 39.000 -0.173 0.000 2.086 194 F HN 0.436 nan 8.300 nan 0.000 0.104 195 S N 0.993 116.889 115.700 0.326 0.000 2.441 195 S HA -0.247 4.229 4.470 0.010 0.000 0.242 195 S C 1.560 176.192 174.600 0.054 0.000 1.018 195 S CA 1.876 60.169 58.200 0.154 0.000 0.988 195 S CB -1.108 62.231 63.200 0.232 0.000 0.778 195 S HN 0.600 nan 8.310 nan 0.000 0.498 196 Y N 1.812 122.044 120.300 -0.113 0.000 2.293 196 Y HA 0.095 4.651 4.550 0.010 0.000 0.291 196 Y C 2.181 177.994 175.900 -0.145 0.000 1.137 196 Y CA -0.163 57.861 58.100 -0.128 0.000 1.202 196 Y CB -0.825 37.525 38.460 -0.185 0.000 0.990 196 Y HN 0.277 nan 8.280 nan 0.000 0.537 197 I N 0.414 120.975 120.570 -0.016 0.000 2.072 197 I HA -0.220 3.956 4.170 0.010 0.000 0.235 197 I C -0.548 175.462 176.117 -0.179 0.000 1.058 197 I CA 1.172 62.406 61.300 -0.110 0.000 1.320 197 I CB -1.714 36.196 38.000 -0.150 0.000 1.047 197 I HN 0.043 nan 8.210 nan 0.000 0.397 198 P HA -0.048 nan 4.420 nan 0.000 0.234 198 P C 0.641 177.883 177.300 -0.096 0.000 1.167 198 P CA 1.288 64.297 63.100 -0.151 0.000 0.763 198 P CB -0.031 31.569 31.700 -0.167 0.000 0.835 199 N N -2.088 116.546 118.700 -0.112 0.000 2.360 199 N HA 0.134 4.880 4.740 0.010 0.000 0.211 199 N C 0.940 176.406 175.510 -0.073 0.000 1.147 199 N CA 0.349 53.360 53.050 -0.066 0.000 0.866 199 N CB 0.773 39.212 38.487 -0.079 0.000 1.206 199 N HN 0.043 nan 8.380 nan 0.000 0.478 200 I N 0.797 121.270 120.570 -0.160 0.000 3.623 200 I HA 0.120 4.296 4.170 0.010 0.000 0.253 200 I C 2.091 177.988 176.117 -0.367 0.000 1.144 200 I CA 0.127 61.280 61.300 -0.246 0.000 1.461 200 I CB -0.851 37.072 38.000 -0.130 0.000 1.575 200 I HN -0.171 nan 8.210 nan 0.000 0.445 201 I N 1.575 122.011 120.570 -0.223 0.000 2.090 201 I HA -0.246 3.930 4.170 0.010 0.000 0.236 201 I C 2.775 178.671 176.117 -0.367 0.000 1.064 201 I CA 1.598 62.765 61.300 -0.221 0.000 1.324 201 I CB -0.966 36.983 38.000 -0.084 0.000 1.044 201 I HN 0.174 nan 8.210 nan 0.000 0.399 202 L N 0.648 121.644 121.223 -0.379 0.000 1.955 202 L HA -0.167 4.178 4.340 0.010 0.000 0.213 202 L C 0.187 176.584 176.870 -0.788 0.000 1.072 202 L CA 2.441 56.906 54.840 -0.625 0.000 0.755 202 L CB -2.414 39.370 42.059 -0.457 0.000 0.888 202 L HN 0.128 nan 8.230 nan 0.000 0.432 203 P HA -0.237 nan 4.420 nan 0.000 0.216 203 P C 1.973 178.929 177.300 -0.574 0.000 1.154 203 P CA 1.687 64.575 63.100 -0.353 0.000 0.865 203 P CB -0.065 31.458 31.700 -0.294 0.000 0.789 204 M N -1.689 117.443 119.600 -0.780 0.000 2.108 204 M HA -0.175 4.311 4.480 0.010 0.000 0.261 204 M C 1.936 177.925 176.300 -0.517 0.000 1.066 204 M CA 1.852 56.746 55.300 -0.676 0.000 1.107 204 M CB -0.632 31.648 32.600 -0.535 0.000 1.356 204 M HN -0.091 nan 8.290 nan 0.000 0.406 205 L N -0.950 119.882 121.223 -0.652 0.000 1.961 205 L HA -0.216 4.129 4.340 0.010 0.000 0.210 205 L C 2.183 178.355 176.870 -1.164 0.000 1.072 205 L CA 1.652 55.910 54.840 -0.969 0.000 0.749 205 L CB -1.005 40.488 42.059 -0.942 0.000 0.889 205 L HN 0.235 nan 8.230 nan 0.000 0.432 206 F N 0.650 120.171 119.950 -0.716 0.000 2.064 206 F HA -0.413 4.120 4.527 0.010 0.000 0.292 206 F C 2.548 178.124 175.800 -0.373 0.000 1.107 206 F CA 1.840 59.588 58.000 -0.420 0.000 1.243 206 F CB -0.769 38.114 39.000 -0.194 0.000 0.949 206 F HN 0.178 nan 8.300 nan 0.000 0.506 207 I N -0.827 119.681 120.570 -0.104 0.000 2.454 207 I HA -0.215 3.961 4.170 0.010 0.000 0.254 207 I C 2.163 178.165 176.117 -0.192 0.000 1.156 207 I CA 1.414 62.670 61.300 -0.073 0.000 1.433 207 I CB -0.534 37.487 38.000 0.036 0.000 1.082 207 I HN 0.209 nan 8.210 nan 0.000 0.432 208 L N 0.166 121.130 121.223 -0.432 0.000 2.109 208 L HA -0.039 4.307 4.340 0.010 0.000 0.207 208 L C 2.115 178.402 176.870 -0.971 0.000 1.086 208 L CA 1.700 56.099 54.840 -0.737 0.000 0.760 208 L CB -0.579 40.923 42.059 -0.927 0.000 0.910 208 L HN 0.119 nan 8.230 nan 0.000 0.437 209 F N 0.237 119.768 119.950 -0.698 0.000 2.039 209 F HA -0.117 4.416 4.527 0.009 0.000 0.294 209 F C 2.481 178.038 175.800 -0.405 0.000 1.130 209 F CA 1.106 58.755 58.000 -0.585 0.000 1.189 209 F CB -1.317 37.608 39.000 -0.125 0.000 0.983 209 F HN -0.037 nan 8.300 nan 0.000 0.471 210 I N 0.095 120.647 120.570 -0.030 0.000 2.227 210 I HA -0.447 3.729 4.170 0.010 0.000 0.250 210 I C 2.677 178.716 176.117 -0.130 0.000 1.087 210 I CA 1.898 63.163 61.300 -0.057 0.000 1.352 210 I CB -0.885 37.089 38.000 -0.042 0.000 1.043 210 I HN 0.261 nan 8.210 nan 0.000 0.425 211 S N 1.410 116.940 115.700 -0.283 0.000 2.374 211 S HA -0.213 4.263 4.470 0.010 0.000 0.227 211 S C 1.338 175.777 174.600 -0.269 0.000 1.037 211 S CA 1.837 59.843 58.200 -0.324 0.000 1.024 211 S CB -0.417 62.383 63.200 -0.666 0.000 0.861 211 S HN 0.656 nan 8.310 nan 0.000 0.456 212 W N 0.486 121.597 121.300 -0.316 0.000 2.926 212 W HA 0.593 5.258 4.660 0.008 0.000 0.419 212 W C 1.300 177.665 176.519 -0.256 0.000 0.993 212 W CA -0.543 56.415 57.345 -0.646 0.000 2.025 212 W CB -1.355 27.596 29.460 -0.847 0.000 1.152 212 W HN -0.015 nan 8.180 nan 0.000 0.659 213 T N 1.420 116.075 114.554 0.167 0.000 2.849 213 T HA -0.124 4.232 4.350 0.010 0.000 0.270 213 T C 1.944 176.778 174.700 0.223 0.000 1.066 213 T CA 2.242 64.441 62.100 0.164 0.000 1.130 213 T CB -0.170 68.720 68.868 0.037 0.000 0.864 213 T HN 0.334 nan 8.240 nan 0.000 0.481 214 A N -0.505 122.346 122.820 0.052 0.000 2.248 214 A HA 0.173 4.498 4.320 0.010 0.000 0.210 214 A C 1.640 179.336 177.584 0.186 0.000 1.174 214 A CA 0.499 52.568 52.037 0.053 0.000 0.750 214 A CB -0.893 18.071 19.000 -0.059 0.000 0.780 214 A HN 0.694 nan 8.150 nan 0.000 0.478 215 F N -2.422 117.662 119.950 0.223 0.000 2.743 215 F HA 0.011 4.542 4.527 0.007 0.000 0.297 215 F C 1.085 176.799 175.800 -0.145 0.000 1.131 215 F CA -0.328 57.643 58.000 -0.049 0.000 1.426 215 F CB 0.235 39.078 39.000 -0.262 0.000 1.116 215 F HN 0.442 nan 8.300 nan 0.000 0.583 216 W N 0.776 122.160 121.300 0.140 0.000 2.390 216 W HA 0.319 4.983 4.660 0.006 0.000 0.397 216 W C 0.225 176.779 176.519 0.058 0.000 0.839 216 W CA -0.062 57.328 57.345 0.075 0.000 2.576 216 W CB 0.488 29.982 29.460 0.056 0.000 1.346 216 W HN -0.240 nan 8.180 nan 0.000 0.708 217 S N -0.683 115.151 115.700 0.223 0.000 2.618 217 S HA 0.545 5.021 4.470 0.010 0.000 0.277 217 S C 0.418 175.090 174.600 0.121 0.000 1.138 217 S CA -0.176 58.118 58.200 0.157 0.000 0.844 217 S CB 1.907 65.192 63.200 0.143 0.000 1.127 217 S HN -0.052 nan 8.310 nan 0.000 0.474 218 T N 1.204 115.823 114.554 0.108 0.000 2.975 218 T HA 0.204 4.560 4.350 0.010 0.000 0.261 218 T C 0.215 175.000 174.700 0.141 0.000 0.984 218 T CA 0.147 62.311 62.100 0.107 0.000 0.911 218 T CB 0.069 68.983 68.868 0.077 0.000 1.127 218 T HN 0.719 nan 8.240 nan 0.000 0.514 219 S N 1.946 117.723 115.700 0.128 0.000 2.448 219 S HA 0.314 4.790 4.470 0.010 0.000 0.279 219 S C 0.610 175.308 174.600 0.163 0.000 1.195 219 S CA -0.719 57.564 58.200 0.139 0.000 1.051 219 S CB 0.705 63.960 63.200 0.092 0.000 0.948 219 S HN 0.219 nan 8.310 nan 0.000 0.493 220 Y N 2.861 123.171 120.300 0.017 0.000 2.070 220 Y HA -0.158 4.395 4.550 0.006 0.000 0.280 220 Y C 2.455 178.322 175.900 -0.055 0.000 1.148 220 Y CA 2.182 60.228 58.100 -0.090 0.000 1.125 220 Y CB -0.445 37.812 38.460 -0.339 0.000 0.975 220 Y HN 0.748 nan 8.280 nan 0.000 0.492 221 E N 0.277 120.505 120.200 0.047 0.000 2.086 221 E HA -0.266 4.090 4.350 0.010 0.000 0.200 221 E C 2.230 178.798 176.600 -0.054 0.000 1.012 221 E CA 1.590 57.973 56.400 -0.028 0.000 0.812 221 E CB -0.599 29.119 29.700 0.031 0.000 0.743 221 E HN 0.515 nan 8.360 nan 0.000 0.453 222 A N 0.365 123.179 122.820 -0.010 0.000 2.067 222 A HA -0.092 4.234 4.320 0.010 0.000 0.217 222 A C 1.846 179.412 177.584 -0.030 0.000 1.156 222 A CA 1.152 53.182 52.037 -0.011 0.000 0.683 222 A CB -0.225 18.786 19.000 0.019 0.000 0.808 222 A HN 0.170 nan 8.150 nan 0.000 0.455 223 N N -0.014 118.657 118.700 -0.049 0.000 2.336 223 N HA -0.074 4.672 4.740 0.010 0.000 0.177 223 N C 1.861 177.292 175.510 -0.132 0.000 1.018 223 N CA 1.650 54.664 53.050 -0.059 0.000 0.878 223 N CB -0.434 38.050 38.487 -0.005 0.000 0.997 223 N HN 0.433 nan 8.380 nan 0.000 0.433 224 V N -1.450 118.308 119.914 -0.261 0.000 2.358 224 V HA -0.143 3.983 4.120 0.010 0.000 0.246 224 V C 2.028 178.045 176.094 -0.130 0.000 1.047 224 V CA 1.874 64.017 62.300 -0.260 0.000 1.035 224 V CB -1.409 30.167 31.823 -0.411 0.000 0.658 224 V HN 0.093 nan 8.190 nan 0.000 0.452 225 T N 1.107 115.597 114.554 -0.107 0.000 2.635 225 T HA -0.149 4.207 4.350 0.010 0.000 0.267 225 T C 1.885 176.563 174.700 -0.035 0.000 1.040 225 T CA 2.226 64.292 62.100 -0.057 0.000 1.156 225 T CB -0.400 68.443 68.868 -0.041 0.000 0.863 225 T HN 0.301 nan 8.240 nan 0.000 0.430 226 L N 1.095 122.296 121.223 -0.037 0.000 1.932 226 L HA -0.089 4.257 4.340 0.010 0.000 0.217 226 L C 2.718 179.582 176.870 -0.010 0.000 1.077 226 L CA 1.832 56.657 54.840 -0.024 0.000 0.765 226 L CB -1.263 40.779 42.059 -0.029 0.000 0.888 226 L HN 0.175 nan 8.230 nan 0.000 0.433 227 V N -0.875 119.025 119.914 -0.023 0.000 2.453 227 V HA -0.248 3.878 4.120 0.010 0.000 0.252 227 V C 2.558 178.721 176.094 0.114 0.000 1.068 227 V CA 1.257 63.567 62.300 0.017 0.000 1.070 227 V CB -0.585 31.235 31.823 -0.005 0.000 0.664 227 V HN 0.272 nan 8.190 nan 0.000 0.461 228 V N -0.468 119.479 119.914 0.054 0.000 2.379 228 V HA -0.148 3.978 4.120 0.010 0.000 0.243 228 V C 2.553 178.676 176.094 0.049 0.000 1.035 228 V CA 2.025 64.362 62.300 0.062 0.000 1.035 228 V CB -0.080 31.752 31.823 0.015 0.000 0.673 228 V HN 0.557 nan 8.190 nan 0.000 0.457 229 S N 0.431 116.147 115.700 0.027 0.000 2.402 229 S HA -0.222 4.254 4.470 0.010 0.000 0.233 229 S C 2.082 176.701 174.600 0.032 0.000 1.030 229 S CA 2.055 60.265 58.200 0.017 0.000 1.003 229 S CB -0.411 62.792 63.200 0.005 0.000 0.813 229 S HN 0.887 nan 8.310 nan 0.000 0.477 230 T N 0.610 115.213 114.554 0.082 0.000 2.896 230 T HA 0.064 4.420 4.350 0.010 0.000 0.263 230 T C 1.737 176.451 174.700 0.023 0.000 1.050 230 T CA 0.740 62.919 62.100 0.131 0.000 1.140 230 T CB -0.533 68.468 68.868 0.222 0.000 0.877 230 T HN 0.225 nan 8.240 nan 0.000 0.457 231 L N 1.085 122.298 121.223 -0.016 0.000 2.043 231 L HA 0.047 4.393 4.340 0.010 0.000 0.212 231 L C 2.261 179.004 176.870 -0.212 0.000 1.075 231 L CA 1.347 55.951 54.840 -0.394 0.000 0.752 231 L CB -0.848 41.170 42.059 -0.068 0.000 0.891 231 L HN 0.323 nan 8.230 nan 0.000 0.432 232 I N -0.497 120.029 120.570 -0.073 0.000 2.090 232 I HA -0.337 3.838 4.170 0.010 0.000 0.236 232 I C 2.545 178.625 176.117 -0.062 0.000 1.064 232 I CA 1.425 62.697 61.300 -0.047 0.000 1.324 232 I CB -0.637 37.346 38.000 -0.028 0.000 1.044 232 I HN 0.382 nan 8.210 nan 0.000 0.399 233 A N -0.319 122.476 122.820 -0.043 0.000 2.042 233 A HA -0.339 3.987 4.320 0.010 0.000 0.222 233 A C 2.061 179.670 177.584 0.042 0.000 1.167 233 A CA 2.380 54.400 52.037 -0.029 0.000 0.649 233 A CB -1.080 17.954 19.000 0.057 0.000 0.809 233 A HN 0.646 nan 8.150 nan 0.000 0.457 234 H N -0.582 118.413 119.070 -0.124 0.000 2.372 234 H HA 0.091 4.653 4.556 0.010 0.000 0.301 234 H C 1.712 176.948 175.328 -0.153 0.000 1.065 234 H CA 1.578 57.528 56.048 -0.164 0.000 1.364 234 H CB -0.206 29.215 29.762 -0.568 0.000 1.406 234 H HN 0.409 nan 8.280 nan 0.000 0.521 235 I N 0.550 121.040 120.570 -0.133 0.000 2.248 235 I HA -0.309 3.867 4.170 0.010 0.000 0.248 235 I C 2.690 178.741 176.117 -0.110 0.000 1.107 235 I CA 1.085 62.352 61.300 -0.054 0.000 1.373 235 I CB -0.500 37.521 38.000 0.035 0.000 1.055 235 I HN 0.444 nan 8.210 nan 0.000 0.418 236 A N 1.014 123.735 122.820 -0.165 0.000 1.851 236 A HA -0.219 4.107 4.320 0.010 0.000 0.216 236 A C 2.160 179.557 177.584 -0.311 0.000 1.195 236 A CA 1.668 53.546 52.037 -0.265 0.000 0.622 236 A CB -1.206 17.561 19.000 -0.387 0.000 0.831 236 A HN 0.331 nan 8.150 nan 0.000 0.444 237 F N 0.014 119.851 119.950 -0.189 0.000 2.091 237 F HA -0.261 4.272 4.527 0.009 0.000 0.299 237 F C 2.320 177.980 175.800 -0.233 0.000 1.103 237 F CA 1.783 59.655 58.000 -0.213 0.000 1.228 237 F CB -0.677 38.177 39.000 -0.244 0.000 0.984 237 F HN 0.353 nan 8.300 nan 0.000 0.477 238 N N 0.870 119.468 118.700 -0.169 0.000 2.060 238 N HA -0.240 4.506 4.740 0.010 0.000 0.195 238 N C 1.678 177.168 175.510 -0.033 0.000 1.028 238 N CA 1.981 54.958 53.050 -0.123 0.000 0.861 238 N CB -0.352 38.099 38.487 -0.061 0.000 1.029 238 N HN 0.252 nan 8.380 nan 0.000 0.428 239 I N -0.460 120.081 120.570 -0.049 0.000 2.163 239 I HA -0.201 3.975 4.170 0.010 0.000 0.240 239 I C 2.073 178.159 176.117 -0.053 0.000 1.081 239 I CA 0.528 61.800 61.300 -0.046 0.000 1.353 239 I CB -0.323 37.642 38.000 -0.058 0.000 1.054 239 I HN 0.234 nan 8.210 nan 0.000 0.407 240 L N 0.237 121.418 121.223 -0.071 0.000 2.283 240 L HA -0.225 4.121 4.340 0.010 0.000 0.217 240 L C 2.058 178.915 176.870 -0.023 0.000 1.104 240 L CA 1.746 56.551 54.840 -0.058 0.000 0.772 240 L CB -0.311 41.706 42.059 -0.070 0.000 0.899 240 L HN 0.019 nan 8.230 nan 0.000 0.439 241 V N -1.027 118.886 119.914 -0.003 0.000 2.521 241 V HA -0.114 4.012 4.120 0.010 0.000 0.239 241 V C 2.275 178.351 176.094 -0.030 0.000 1.053 241 V CA 1.211 63.525 62.300 0.023 0.000 1.073 241 V CB -0.097 31.772 31.823 0.077 0.000 0.746 241 V HN 0.533 nan 8.190 nan 0.000 0.476 242 E N -0.363 119.814 120.200 -0.037 0.000 2.393 242 E HA -0.235 4.121 4.350 0.010 0.000 0.201 242 E C 1.902 178.447 176.600 -0.091 0.000 1.025 242 E CA 1.530 57.887 56.400 -0.071 0.000 0.856 242 E CB 0.081 29.758 29.700 -0.039 0.000 0.771 242 E HN 0.548 nan 8.360 nan 0.000 0.526 243 T N 0.299 114.809 114.554 -0.072 0.000 2.814 243 T HA 0.009 4.365 4.350 0.010 0.000 0.254 243 T C 1.251 175.905 174.700 -0.076 0.000 1.037 243 T CA 0.457 62.516 62.100 -0.068 0.000 1.143 243 T CB 0.013 68.849 68.868 -0.053 0.000 0.866 243 T HN 0.132 nan 8.240 nan 0.000 0.431 244 N N 1.619 120.277 118.700 -0.070 0.000 2.410 244 N HA 0.191 4.937 4.740 0.010 0.000 0.231 244 N C -1.089 174.334 175.510 -0.146 0.000 1.172 244 N CA 0.128 53.144 53.050 -0.057 0.000 0.849 244 N CB 0.185 38.676 38.487 0.008 0.000 1.116 244 N HN 0.193 nan 8.380 nan 0.000 0.485 245 L N 0.941 122.023 121.223 -0.234 0.000 2.526 245 L HA 0.459 4.805 4.340 0.010 0.000 0.263 245 L C -2.359 174.281 176.870 -0.383 0.000 0.943 245 L CA -1.795 52.776 54.840 -0.449 0.000 0.859 245 L CB 2.514 44.249 42.059 -0.540 0.000 1.313 245 L HN -0.073 nan 8.230 nan 0.000 0.406 246 P HA 0.175 nan 4.420 nan 0.000 0.274 246 P C -1.018 176.123 177.300 -0.266 0.000 1.246 246 P CA -0.503 62.424 63.100 -0.288 0.000 0.795 246 P CB 0.597 32.158 31.700 -0.230 0.000 1.006 247 K N 1.212 121.514 120.400 -0.164 0.000 2.278 247 K HA 0.112 4.438 4.320 0.010 0.000 0.237 247 K C 0.622 177.128 176.600 -0.155 0.000 1.229 247 K CA 0.163 56.361 56.287 -0.148 0.000 1.155 247 K CB -1.354 31.091 32.500 -0.092 0.000 1.590 247 K HN 0.547 nan 8.250 nan 0.000 0.290 248 T N -0.840 113.557 114.554 -0.260 0.000 2.937 248 T HA 0.097 4.453 4.350 0.010 0.000 0.316 248 T C -1.475 173.041 174.700 -0.307 0.000 1.079 248 T CA -0.880 60.992 62.100 -0.381 0.000 1.131 248 T CB 0.667 68.944 68.868 -0.984 0.000 1.000 248 T HN 0.165 nan 8.240 nan 0.000 0.549 249 P HA 0.203 nan 4.420 nan 0.000 0.261 249 P C -0.411 176.926 177.300 0.062 0.000 1.268 249 P CA -0.026 63.073 63.100 -0.002 0.000 0.833 249 P CB -0.225 31.534 31.700 0.099 0.000 1.231 250 Y N -2.064 118.257 120.300 0.034 0.000 2.732 250 Y HA 0.803 5.359 4.550 0.010 0.000 0.327 250 Y C 0.018 175.951 175.900 0.057 0.000 1.162 250 Y CA -2.259 55.862 58.100 0.035 0.000 1.238 250 Y CB 0.061 38.538 38.460 0.029 0.000 1.443 250 Y HN -0.360 nan 8.280 nan 0.000 0.584 251 M N 2.156 121.913 119.600 0.262 0.000 2.205 251 M HA 0.416 4.902 4.480 0.010 0.000 0.344 251 M C -0.696 175.841 176.300 0.396 0.000 1.085 251 M CA -0.387 55.047 55.300 0.224 0.000 1.001 251 M CB 1.371 34.121 32.600 0.250 0.000 1.626 251 M HN 0.870 nan 8.290 nan 0.000 0.442 252 T N 2.197 116.949 114.554 0.330 0.000 2.849 252 T HA 0.162 4.518 4.350 0.010 0.000 0.284 252 T C 0.618 175.749 174.700 0.719 0.000 1.004 252 T CA -0.346 62.055 62.100 0.500 0.000 1.021 252 T CB 0.456 69.531 68.868 0.345 0.000 1.013 252 T HN 0.687 nan 8.240 nan 0.000 0.527 253 Y N 1.840 122.574 120.300 0.723 0.000 2.133 253 Y HA -0.097 4.459 4.550 0.010 0.000 0.287 253 Y C 2.758 178.809 175.900 0.253 0.000 1.134 253 Y CA 2.322 60.732 58.100 0.515 0.000 1.133 253 Y CB -1.237 37.617 38.460 0.656 0.000 0.987 253 Y HN 0.823 nan 8.280 nan 0.000 0.502 254 T N -2.047 112.642 114.554 0.224 0.000 2.929 254 T HA -0.073 4.283 4.350 0.010 0.000 0.271 254 T C 2.127 176.887 174.700 0.101 0.000 1.085 254 T CA 0.997 63.139 62.100 0.071 0.000 1.125 254 T CB -1.141 67.876 68.868 0.250 0.000 0.874 254 T HN 0.453 nan 8.240 nan 0.000 0.494 255 G N 0.981 109.889 108.800 0.180 0.000 2.448 255 G HA2 0.191 4.157 3.960 0.010 0.000 0.218 255 G HA3 0.191 4.157 3.960 0.010 0.000 0.218 255 G C 1.678 176.687 174.900 0.181 0.000 1.135 255 G CA 0.571 45.772 45.100 0.167 0.000 0.784 255 G HN 0.671 nan 8.290 nan 0.000 0.543 256 A N 1.725 124.621 122.820 0.128 0.000 1.823 256 A HA 0.070 4.396 4.320 0.010 0.000 0.214 256 A C 2.388 180.021 177.584 0.082 0.000 1.225 256 A CA 1.381 53.478 52.037 0.100 0.000 0.604 256 A CB -0.678 18.289 19.000 -0.055 0.000 0.878 256 A HN 0.655 nan 8.150 nan 0.000 0.450 257 I N -1.607 118.883 120.570 -0.133 0.000 2.399 257 I HA -0.209 3.966 4.170 0.010 0.000 0.254 257 I C 2.114 178.259 176.117 0.047 0.000 1.146 257 I CA 2.080 63.306 61.300 -0.123 0.000 1.412 257 I CB -0.248 37.564 38.000 -0.313 0.000 1.076 257 I HN 0.355 nan 8.210 nan 0.000 0.432 258 I N 0.125 120.763 120.570 0.114 0.000 2.353 258 I HA -0.222 3.954 4.170 0.010 0.000 0.248 258 I C 2.235 178.586 176.117 0.390 0.000 1.119 258 I CA 1.211 62.640 61.300 0.216 0.000 1.417 258 I CB -0.116 37.976 38.000 0.152 0.000 1.078 258 I HN 0.319 nan 8.210 nan 0.000 0.421 259 F N 0.104 120.213 119.950 0.266 0.000 2.270 259 F HA -0.121 4.413 4.527 0.011 0.000 0.295 259 F C 2.265 178.264 175.800 0.331 0.000 1.087 259 F CA 1.212 59.433 58.000 0.368 0.000 1.365 259 F CB -0.145 38.986 39.000 0.218 0.000 1.056 259 F HN -0.048 nan 8.300 nan 0.000 0.506 260 M N 0.429 120.235 119.600 0.344 0.000 2.082 260 M HA -0.260 4.226 4.480 0.010 0.000 0.258 260 M C 2.177 178.626 176.300 0.248 0.000 1.071 260 M CA 1.960 57.422 55.300 0.271 0.000 1.103 260 M CB -0.571 32.147 32.600 0.196 0.000 1.307 260 M HN 0.184 nan 8.290 nan 0.000 0.409 261 I N -0.329 120.329 120.570 0.147 0.000 2.236 261 I HA -0.350 3.825 4.170 0.010 0.000 0.249 261 I C 2.227 178.381 176.117 0.062 0.000 1.102 261 I CA 1.791 63.107 61.300 0.027 0.000 1.365 261 I CB -1.501 36.392 38.000 -0.178 0.000 1.051 261 I HN 0.339 nan 8.210 nan 0.000 0.420 262 Y N 0.536 120.829 120.300 -0.013 0.000 2.256 262 Y HA -0.232 4.324 4.550 0.009 0.000 0.288 262 Y C 2.359 178.313 175.900 0.089 0.000 1.155 262 Y CA 1.246 59.317 58.100 -0.048 0.000 1.203 262 Y CB -0.369 37.951 38.460 -0.233 0.000 0.980 262 Y HN 0.087 nan 8.280 nan 0.000 0.530 263 L N -2.070 119.307 121.223 0.258 0.000 2.131 263 L HA -0.132 4.214 4.340 0.010 0.000 0.206 263 L C 1.943 179.017 176.870 0.341 0.000 1.087 263 L CA 1.394 56.389 54.840 0.258 0.000 0.767 263 L CB -1.322 40.846 42.059 0.182 0.000 0.917 263 L HN 0.094 nan 8.230 nan 0.000 0.441 264 F N -1.858 118.196 119.950 0.173 0.000 2.269 264 F HA -0.203 4.329 4.527 0.009 0.000 0.301 264 F C 2.166 178.080 175.800 0.190 0.000 1.082 264 F CA 0.954 59.049 58.000 0.158 0.000 1.360 264 F CB -0.859 38.251 39.000 0.183 0.000 1.041 264 F HN 0.075 nan 8.300 nan 0.000 0.512 265 Y N -2.474 118.005 120.300 0.299 0.000 2.395 265 Y HA -0.137 4.418 4.550 0.010 0.000 0.293 265 Y C 2.228 178.303 175.900 0.291 0.000 1.123 265 Y CA 0.723 58.955 58.100 0.219 0.000 1.227 265 Y CB -0.555 37.955 38.460 0.083 0.000 1.012 265 Y HN 0.018 nan 8.280 nan 0.000 0.552 266 F N -0.003 120.114 119.950 0.278 0.000 2.094 266 F HA -0.128 4.406 4.527 0.012 0.000 0.291 266 F C 2.417 178.329 175.800 0.186 0.000 1.109 266 F CA 1.435 59.551 58.000 0.193 0.000 1.221 266 F CB -0.829 38.250 39.000 0.132 0.000 1.014 266 F HN -0.114 nan 8.300 nan 0.000 0.473 267 V N -0.718 119.317 119.914 0.202 0.000 2.809 267 V HA 0.009 4.135 4.120 0.010 0.000 0.256 267 V C 2.187 178.510 176.094 0.381 0.000 1.080 267 V CA 1.327 63.709 62.300 0.137 0.000 1.102 267 V CB -1.688 30.163 31.823 0.047 0.000 0.705 267 V HN 0.328 nan 8.190 nan 0.000 0.475 268 A N 0.611 123.740 122.820 0.514 0.000 1.841 268 A HA -0.071 4.255 4.320 0.010 0.000 0.214 268 A C 2.385 180.106 177.584 0.229 0.000 1.195 268 A CA 2.072 54.407 52.037 0.497 0.000 0.611 268 A CB -1.047 18.177 19.000 0.372 0.000 0.835 268 A HN 0.422 nan 8.150 nan 0.000 0.443 269 V N 0.447 120.447 119.914 0.143 0.000 2.380 269 V HA -0.263 3.863 4.120 0.010 0.000 0.251 269 V C 2.429 178.524 176.094 0.002 0.000 1.063 269 V CA 1.808 64.140 62.300 0.054 0.000 1.055 269 V CB -0.587 31.264 31.823 0.046 0.000 0.657 269 V HN 0.509 nan 8.190 nan 0.000 0.455 270 I N -0.439 120.089 120.570 -0.071 0.000 2.202 270 I HA -0.151 4.025 4.170 0.010 0.000 0.242 270 I C 2.527 178.663 176.117 0.031 0.000 1.091 270 I CA 1.497 62.737 61.300 -0.099 0.000 1.368 270 I CB -1.068 36.827 38.000 -0.176 0.000 1.058 270 I HN 0.450 nan 8.210 nan 0.000 0.410 271 E N 1.254 121.516 120.200 0.104 0.000 2.000 271 E HA -0.198 4.158 4.350 0.010 0.000 0.199 271 E C 2.253 178.933 176.600 0.133 0.000 1.011 271 E CA 2.700 59.164 56.400 0.105 0.000 0.836 271 E CB -0.343 29.422 29.700 0.109 0.000 0.778 271 E HN 0.277 nan 8.360 nan 0.000 0.462 272 V N 0.025 120.048 119.914 0.182 0.000 2.311 272 V HA -0.325 3.801 4.120 0.010 0.000 0.256 272 V C 2.442 178.723 176.094 0.311 0.000 1.077 272 V CA 2.779 65.211 62.300 0.220 0.000 1.067 272 V CB -1.790 30.129 31.823 0.161 0.000 0.659 272 V HN 0.183 nan 8.190 nan 0.000 0.451 273 T N -0.232 114.489 114.554 0.280 0.000 2.737 273 T HA -0.106 4.250 4.350 0.010 0.000 0.265 273 T C 1.969 176.770 174.700 0.167 0.000 1.038 273 T CA 1.766 64.039 62.100 0.288 0.000 1.144 273 T CB -0.248 68.730 68.868 0.183 0.000 0.866 273 T HN 0.338 nan 8.240 nan 0.000 0.434 274 V N 1.535 121.524 119.914 0.124 0.000 2.307 274 V HA -0.110 4.016 4.120 0.010 0.000 0.245 274 V C 2.355 178.509 176.094 0.100 0.000 1.045 274 V CA 1.503 63.865 62.300 0.103 0.000 1.024 274 V CB -0.517 31.343 31.823 0.061 0.000 0.651 274 V HN 0.519 nan 8.190 nan 0.000 0.449 275 Q N -1.272 118.584 119.800 0.093 0.000 2.594 275 Q HA -0.230 4.116 4.340 0.010 0.000 0.215 275 Q C 1.282 177.350 176.000 0.114 0.000 0.962 275 Q CA 1.332 57.179 55.803 0.074 0.000 1.003 275 Q CB -0.137 28.644 28.738 0.071 0.000 1.000 275 Q HN 0.890 nan 8.270 nan 0.000 0.571 276 H N -2.182 116.870 119.070 -0.030 0.000 2.237 276 H HA 0.008 4.568 4.556 0.005 0.000 0.187 276 H C -0.069 175.212 175.328 -0.078 0.000 0.879 276 H CA -0.149 55.828 56.048 -0.118 0.000 0.932 276 H CB -0.044 29.508 29.762 -0.350 0.000 1.159 276 H HN 0.268 nan 8.280 nan 0.000 0.388 277 Y N 1.295 121.550 120.300 -0.075 0.000 2.550 277 Y HA 0.261 4.817 4.550 0.011 0.000 0.351 277 Y C 0.234 176.077 175.900 -0.094 0.000 1.160 277 Y CA 0.522 58.563 58.100 -0.098 0.000 1.337 277 Y CB -0.146 38.291 38.460 -0.038 0.000 1.196 277 Y HN 0.358 nan 8.280 nan 0.000 0.498 278 L N -0.008 121.129 121.223 -0.144 0.000 4.269 278 L HA 0.196 4.542 4.340 0.010 0.000 0.423 278 L C 0.446 177.233 176.870 -0.137 0.000 1.158 278 L CA 0.132 54.893 54.840 -0.132 0.000 1.472 278 L CB 0.102 42.139 42.059 -0.036 0.000 1.521 278 L HN 0.039 nan 8.230 nan 0.000 0.603 279 K N -1.044 119.240 120.400 -0.193 0.000 2.554 279 K HA 0.192 4.518 4.320 0.010 0.000 0.211 279 K C 1.160 177.611 176.600 -0.248 0.000 1.226 279 K CA 0.988 57.167 56.287 -0.180 0.000 1.025 279 K CB 1.021 33.445 32.500 -0.127 0.000 1.021 279 K HN 0.219 nan 8.250 nan 0.000 0.600 280 V N -1.387 118.323 119.914 -0.341 0.000 3.263 280 V HA 0.234 4.360 4.120 0.010 0.000 0.248 280 V C 0.348 176.277 176.094 -0.274 0.000 1.145 280 V CA -0.019 62.090 62.300 -0.320 0.000 1.107 280 V CB 0.125 31.717 31.823 -0.385 0.000 0.797 280 V HN -0.007 nan 8.190 nan 0.000 0.467 281 E N 2.015 122.018 120.200 -0.329 0.000 2.257 281 E HA 0.266 4.622 4.350 0.010 0.000 0.278 281 E C 0.308 176.791 176.600 -0.194 0.000 1.049 281 E CA 0.113 56.341 56.400 -0.286 0.000 0.876 281 E CB 1.428 30.918 29.700 -0.351 0.000 1.035 281 E HN 0.390 nan 8.360 nan 0.000 0.419 282 S N 2.971 118.582 115.700 -0.148 0.000 3.188 282 S HA -0.084 4.392 4.470 0.010 0.000 0.257 282 S C 0.836 175.378 174.600 -0.097 0.000 1.163 282 S CA 0.354 58.488 58.200 -0.111 0.000 1.259 282 S CB -0.382 62.765 63.200 -0.088 0.000 0.995 282 S HN 0.376 nan 8.310 nan 0.000 0.474 283 Q N 0.962 120.697 119.800 -0.109 0.000 2.465 283 Q HA 0.189 4.535 4.340 0.010 0.000 0.361 283 Q C -2.048 173.904 176.000 -0.081 0.000 0.957 283 Q CA -1.954 53.796 55.803 -0.088 0.000 1.065 283 Q CB 0.273 28.957 28.738 -0.090 0.000 1.274 283 Q HN 0.230 nan 8.270 nan 0.000 0.421 284 P HA -0.102 nan 4.420 nan 0.000 0.228 284 P C 0.854 178.119 177.300 -0.059 0.000 1.151 284 P CA 0.991 64.050 63.100 -0.067 0.000 0.770 284 P CB 0.159 31.823 31.700 -0.060 0.000 0.786 285 A N 0.223 123.009 122.820 -0.057 0.000 1.869 285 A HA -0.297 4.029 4.320 0.010 0.000 0.218 285 A C 2.404 179.955 177.584 -0.056 0.000 1.203 285 A CA 2.342 54.348 52.037 -0.052 0.000 0.638 285 A CB -1.087 17.884 19.000 -0.048 0.000 0.831 285 A HN 0.062 nan 8.150 nan 0.000 0.450 286 R N -0.822 119.644 120.500 -0.058 0.000 2.062 286 R HA 0.180 4.526 4.340 0.010 0.000 0.226 286 R C 2.332 178.593 176.300 -0.065 0.000 1.125 286 R CA 1.469 57.534 56.100 -0.058 0.000 0.966 286 R CB -0.850 29.420 30.300 -0.051 0.000 0.861 286 R HN 0.465 nan 8.270 nan 0.000 0.433 287 A N 0.778 123.561 122.820 -0.062 0.000 1.885 287 A HA -0.252 4.074 4.320 0.010 0.000 0.215 287 A C 2.270 179.806 177.584 -0.080 0.000 1.255 287 A CA 2.490 54.491 52.037 -0.061 0.000 0.692 287 A CB -1.640 17.329 19.000 -0.051 0.000 0.842 287 A HN 0.473 nan 8.150 nan 0.000 0.465 288 A N -1.437 121.338 122.820 -0.076 0.000 2.204 288 A HA -0.112 4.214 4.320 0.010 0.000 0.220 288 A C 2.316 179.828 177.584 -0.119 0.000 1.165 288 A CA 2.363 54.343 52.037 -0.095 0.000 0.671 288 A CB -0.835 18.120 19.000 -0.074 0.000 0.792 288 A HN 0.659 nan 8.150 nan 0.000 0.473 289 S N -0.689 114.947 115.700 -0.107 0.000 2.348 289 S HA -0.033 4.443 4.470 0.010 0.000 0.219 289 S C 1.881 176.393 174.600 -0.147 0.000 1.033 289 S CA 0.917 59.049 58.200 -0.113 0.000 0.974 289 S CB -0.379 62.769 63.200 -0.087 0.000 0.868 289 S HN 0.515 nan 8.310 nan 0.000 0.459 290 I N 1.376 121.861 120.570 -0.141 0.000 2.039 290 I HA -0.231 3.945 4.170 0.010 0.000 0.233 290 I C 2.490 178.437 176.117 -0.283 0.000 1.040 290 I CA 1.852 63.046 61.300 -0.176 0.000 1.308 290 I CB -1.487 36.433 38.000 -0.133 0.000 1.035 290 I HN 0.329 nan 8.210 nan 0.000 0.392 291 T N 0.581 114.966 114.554 -0.282 0.000 2.701 291 T HA -0.307 4.049 4.350 0.010 0.000 0.265 291 T C 2.037 176.428 174.700 -0.514 0.000 1.032 291 T CA 1.680 63.545 62.100 -0.391 0.000 1.158 291 T CB -0.405 68.324 68.868 -0.231 0.000 0.854 291 T HN 0.199 nan 8.240 nan 0.000 0.463 292 R N 0.868 121.136 120.500 -0.387 0.000 2.092 292 R HA 0.154 4.500 4.340 0.010 0.000 0.231 292 R C 2.616 178.679 176.300 -0.396 0.000 1.119 292 R CA 1.511 57.372 56.100 -0.397 0.000 0.970 292 R CB -0.995 29.150 30.300 -0.258 0.000 0.864 292 R HN 0.495 nan 8.270 nan 0.000 0.440 293 A N 0.011 122.627 122.820 -0.339 0.000 1.855 293 A HA -0.105 4.221 4.320 0.010 0.000 0.215 293 A C 2.290 179.659 177.584 -0.359 0.000 1.191 293 A CA 1.713 53.583 52.037 -0.279 0.000 0.613 293 A CB -0.733 18.144 19.000 -0.204 0.000 0.829 293 A HN 0.343 nan 8.150 nan 0.000 0.442 294 S N 0.127 115.497 115.700 -0.549 0.000 2.407 294 S HA -0.336 4.140 4.470 0.010 0.000 0.244 294 S C 1.903 176.042 174.600 -0.768 0.000 1.077 294 S CA 2.071 59.727 58.200 -0.907 0.000 1.159 294 S CB -0.569 61.469 63.200 -1.937 0.000 1.045 294 S HN 0.645 nan 8.310 nan 0.000 0.438 295 R N 0.088 120.120 120.500 -0.780 0.000 2.294 295 R HA -0.110 4.236 4.340 0.010 0.000 0.250 295 R C 1.578 177.778 176.300 -0.166 0.000 1.181 295 R CA 1.158 56.960 56.100 -0.497 0.000 1.016 295 R CB -0.356 29.410 30.300 -0.889 0.000 0.869 295 R HN 0.401 nan 8.270 nan 0.000 0.476 296 I N -1.148 119.308 120.570 -0.190 0.000 3.300 296 I HA 0.075 4.251 4.170 0.010 0.000 0.279 296 I C 2.315 178.402 176.117 -0.051 0.000 1.172 296 I CA 0.603 61.855 61.300 -0.080 0.000 1.431 296 I CB -1.149 36.808 38.000 -0.072 0.000 1.240 296 I HN 0.033 nan 8.210 nan 0.000 0.453 297 A N 1.314 124.098 122.820 -0.060 0.000 1.865 297 A HA -0.207 4.119 4.320 0.010 0.000 0.217 297 A C 2.271 179.904 177.584 0.083 0.000 1.191 297 A CA 1.527 53.572 52.037 0.013 0.000 0.623 297 A CB -1.165 17.847 19.000 0.020 0.000 0.826 297 A HN 0.265 nan 8.150 nan 0.000 0.444 298 F N 0.227 120.032 119.950 -0.241 0.000 2.011 298 F HA -0.176 4.358 4.527 0.013 0.000 0.296 298 F C -0.026 175.651 175.800 -0.205 0.000 1.144 298 F CA 2.116 59.948 58.000 -0.280 0.000 1.185 298 F CB -1.442 37.225 39.000 -0.556 0.000 0.961 298 F HN 0.170 nan 8.300 nan 0.000 0.485 299 P HA -0.178 nan 4.420 nan 0.000 0.216 299 P C 1.762 179.183 177.300 0.201 0.000 1.154 299 P CA 1.571 64.691 63.100 0.034 0.000 0.865 299 P CB -0.095 31.594 31.700 -0.019 0.000 0.789 300 V N -0.661 119.328 119.914 0.124 0.000 2.270 300 V HA -0.190 3.936 4.120 0.010 0.000 0.245 300 V C 2.470 178.665 176.094 0.169 0.000 1.043 300 V CA 1.712 64.086 62.300 0.123 0.000 1.014 300 V CB -1.195 30.664 31.823 0.061 0.000 0.645 300 V HN -0.058 nan 8.190 nan 0.000 0.447 301 V N -0.401 119.618 119.914 0.174 0.000 2.324 301 V HA -0.313 3.813 4.120 0.010 0.000 0.250 301 V C 2.137 178.470 176.094 0.399 0.000 1.060 301 V CA 2.518 64.942 62.300 0.207 0.000 1.042 301 V CB -0.856 31.020 31.823 0.088 0.000 0.650 301 V HN 0.518 nan 8.190 nan 0.000 0.450 302 F N 0.418 120.627 119.950 0.432 0.000 2.000 302 F HA -0.260 4.274 4.527 0.011 0.000 0.296 302 F C 2.248 178.143 175.800 0.158 0.000 1.159 302 F CA 2.174 60.353 58.000 0.298 0.000 1.183 302 F CB -0.691 38.475 39.000 0.277 0.000 0.959 302 F HN 0.049 nan 8.300 nan 0.000 0.490 303 L N -0.487 120.903 121.223 0.278 0.000 2.197 303 L HA -0.244 4.102 4.340 0.010 0.000 0.215 303 L C 2.095 178.977 176.870 0.020 0.000 1.095 303 L CA 1.126 56.026 54.840 0.101 0.000 0.764 303 L CB -0.385 41.774 42.059 0.166 0.000 0.897 303 L HN 0.368 nan 8.230 nan 0.000 0.436 304 L N -0.734 120.527 121.223 0.063 0.000 2.034 304 L HA -0.014 4.332 4.340 0.010 0.000 0.203 304 L C 2.652 179.532 176.870 0.016 0.000 1.074 304 L CA 1.800 56.664 54.840 0.040 0.000 0.748 304 L CB -0.711 41.386 42.059 0.064 0.000 0.905 304 L HN 0.220 nan 8.230 nan 0.000 0.439 305 A N -0.538 122.304 122.820 0.035 0.000 1.948 305 A HA -0.291 4.035 4.320 0.010 0.000 0.220 305 A C 2.064 179.601 177.584 -0.078 0.000 1.177 305 A CA 2.354 54.404 52.037 0.020 0.000 0.636 305 A CB -0.965 18.099 19.000 0.107 0.000 0.815 305 A HN 0.593 nan 8.150 nan 0.000 0.449 306 N N -0.333 118.238 118.700 -0.214 0.000 2.106 306 N HA -0.043 4.703 4.740 0.010 0.000 0.188 306 N C 1.538 177.002 175.510 -0.076 0.000 1.029 306 N CA 1.495 54.407 53.050 -0.229 0.000 0.848 306 N CB -0.328 37.934 38.487 -0.376 0.000 1.007 306 N HN 0.544 nan 8.380 nan 0.000 0.423 307 I N 0.567 121.110 120.570 -0.045 0.000 2.127 307 I HA -0.260 3.916 4.170 0.010 0.000 0.241 307 I C 1.614 177.779 176.117 0.081 0.000 1.075 307 I CA 0.698 62.004 61.300 0.010 0.000 1.334 307 I CB -0.268 37.728 38.000 -0.006 0.000 1.040 307 I HN 0.143 nan 8.210 nan 0.000 0.405 308 I N 0.091 120.701 120.570 0.067 0.000 2.091 308 I HA -0.313 3.863 4.170 0.010 0.000 0.239 308 I C 2.556 178.788 176.117 0.193 0.000 1.061 308 I CA 1.741 63.118 61.300 0.129 0.000 1.317 308 I CB -1.391 36.664 38.000 0.091 0.000 1.031 308 I HN 0.229 nan 8.210 nan 0.000 0.401 309 L N 1.078 122.365 121.223 0.107 0.000 1.955 309 L HA -0.158 4.188 4.340 0.010 0.000 0.213 309 L C 2.720 179.680 176.870 0.150 0.000 1.072 309 L CA 2.377 57.264 54.840 0.079 0.000 0.755 309 L CB -1.252 40.776 42.059 -0.052 0.000 0.888 309 L HN 0.274 nan 8.230 nan 0.000 0.432 310 A N -0.868 122.046 122.820 0.156 0.000 1.896 310 A HA -0.377 3.949 4.320 0.010 0.000 0.220 310 A C 2.337 180.051 177.584 0.218 0.000 1.206 310 A CA 2.519 54.643 52.037 0.146 0.000 0.647 310 A CB -1.481 17.510 19.000 -0.015 0.000 0.828 310 A HN 0.544 nan 8.150 nan 0.000 0.455 311 F N -0.012 120.000 119.950 0.104 0.000 2.126 311 F HA -0.170 4.363 4.527 0.010 0.000 0.299 311 F C 1.776 177.733 175.800 0.261 0.000 1.096 311 F CA 1.872 59.958 58.000 0.143 0.000 1.255 311 F CB -0.374 38.679 39.000 0.089 0.000 0.997 311 F HN 0.195 nan 8.300 nan 0.000 0.479 312 L N -0.845 120.514 121.223 0.227 0.000 2.353 312 L HA -0.147 4.199 4.340 0.010 0.000 0.220 312 L C 1.464 178.598 176.870 0.440 0.000 1.133 312 L CA 1.627 56.606 54.840 0.232 0.000 0.798 312 L CB -1.035 41.245 42.059 0.368 0.000 0.922 312 L HN 0.154 nan 8.230 nan 0.000 0.445 313 F N -2.695 117.355 119.950 0.166 0.000 2.479 313 F HA 0.124 4.658 4.527 0.010 0.000 0.280 313 F C 1.922 177.732 175.800 0.017 0.000 0.982 313 F CA 0.590 58.687 58.000 0.163 0.000 1.276 313 F CB -0.739 38.455 39.000 0.324 0.000 1.137 313 F HN -0.099 nan 8.300 nan 0.000 0.660 314 F N -0.014 119.961 119.950 0.041 0.000 2.220 314 F HA 0.218 4.751 4.527 0.010 0.000 0.290 314 F C 2.607 178.343 175.800 -0.106 0.000 1.080 314 F CA 0.975 58.928 58.000 -0.078 0.000 1.318 314 F CB -1.546 37.367 39.000 -0.146 0.000 1.063 314 F HN -0.052 nan 8.300 nan 0.000 0.498 315 G N -1.185 107.659 108.800 0.074 0.000 2.708 315 G HA2 -0.066 3.900 3.960 0.010 0.000 0.210 315 G HA3 -0.066 3.900 3.960 0.010 0.000 0.210 315 G C 0.008 174.767 174.900 -0.236 0.000 1.141 315 G CA 0.459 45.512 45.100 -0.078 0.000 0.788 315 G HN 0.230 nan 8.290 nan 0.000 0.531 316 F N 0.000 119.729 119.950 -0.368 0.000 2.286 316 F HA 0.000 4.533 4.527 0.010 0.000 0.279 316 F CA 0.000 57.824 58.000 -0.294 0.000 1.383 316 F CB 0.000 38.777 39.000 -0.372 0.000 1.145 316 F HN 0.000 nan 8.300 nan 0.000 0.574